N2, ND Gamess output, static exchange
 In the region of the pi-g shape resonance
 Do all symmetries and calculate DCS
Mon Oct  7 14:49:43 CDT 2002
0.070u 0.061s 0:00.34 38.2% 0+0k 6+0io 0pf+0w

**********************************************************************
SetUp - set up command scripts
**********************************************************************

Work directory (wrkdir) = tst106854
Temporary directory /scratch2/lucchese
Execution on  lucch3
Machine type is  SGIQ
Use  1  processors
Program Version =  s
Location of executable files =  /scratch/lucchese/polyangd/vers
psx defined as:
psx	ps -e
Moving to /scratch2/lucchese/tst106854

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 PtGrp 'Dinfh' # point group to use
 DoSym  'yes'  # compute the blms
 LMax   15     # maximum l to be used for wave functions
 LMaxI  30     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  30     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax    8     # maximum m to use (-1 means use LMax)
 MMaxI  16     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax  12.0    # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 0
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
 ScatEng  4 3.0 4.0  5.0 6.0  # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 LMaxK    4    # Maximum l in the K matirx
IterMax  15    # Maximum Number of iterations
GrnType  0     # type of Green function (0 -> K matrix, 1 -> T matrix)
CnvgKMat 1.0e-6 # Convergence of the K matrix
NIntReg  10    # Number of integration regions, number needed is controlled
               # by the instability in the integrator
LMaxEx   -1    # -1 implies all terms (2*LMax) alternatively one can use just
               # LMax to save computer time

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test15.ndg
          using the ndg conversion program
**********************************************************************


----------------------------------------------------------------------
ndgcnv - ND Gamess conversion program
----------------------------------------------------------------------

 Begining timer 14:49:47.969 2002/10/07 GMT -05:00
 Unit which contains output from ND Gamess (iuin) =   50
 Output unit for geometry information (iugeom) =   51
 Output unit for orbital information (iuorb) =   82
 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
 Convert NDGAMESS output 14:49:48.039 2002/10/07 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.1
Mon Oct  7 14:49:48 CDT 2002
0.105u 0.126s 0:00.62 35.4% 0+0k 12+3io 5pf+0w

**********************************************************************
GetBlms - Compute b_(lm)s for point group Dinfh
**********************************************************************


----------------------------------------------------------------------
symgen - Symmetry function generation program
----------------------------------------------------------------------

 Begining timer 14:49:48.997 2002/10/07 GMT -05:00
 lmax =   30
 iuout (unit to put out final bs formatted) =   42
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        136       1  1  1  1  1  1  1
 B1G       1         2        120       1 -1 -1  1  1 -1 -1
 B2G       1         3        120      -1  1 -1  1 -1  1 -1
 B3G       1         4        120      -1 -1  1  1 -1 -1  1
 AU        1         5        105       1  1  1 -1 -1 -1 -1
 B1U       1         6        120       1 -1 -1 -1 -1  1  1
 B2U       1         7        120      -1  1 -1 -1  1 -1  1
 B3U       1         8        120      -1 -1  1 -1  1  1 -1
 Generate blms 14:49:49.090 2002/10/07 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.1

----------------------------------------------------------------------
symgen - Symmetry function generation program
----------------------------------------------------------------------

 Begining timer 14:49:49.228 2002/10/07 GMT -05:00
 lmax =   15
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 SG        1         1         11       1  1  1  1  1  1  1
 A2G       1         2          3       1 -1 -1  1  1 -1 -1
 B1G       1         3          5      -1  1 -1  1 -1  1 -1
 B2G       1         4          5      -1 -1  1  1 -1 -1  1
 PG        1         5         12      -1 -1  1  1 -1 -1  1
 PG        2         6         12      -1  1 -1  1 -1  1 -1
 DG        1         7         13       1 -1 -1  1  1 -1 -1
 DG        2         8         13       1  1  1  1  1  1  1
 FG        1         9         11      -1 -1  1  1 -1 -1  1
 FG        2        10         11      -1  1 -1  1 -1  1 -1
 GG        1        11         12       1 -1 -1  1  1 -1 -1
 GG        2        12         12       1  1  1  1  1  1  1
 SU        1        13         11       1 -1 -1 -1 -1  1  1
 A2U       1        14          3       1  1  1 -1 -1 -1 -1
 B1U       1        15          7      -1 -1  1 -1  1  1 -1
 B2U       1        16          7      -1  1 -1 -1  1 -1  1
 PU        1        17         15      -1 -1  1 -1  1  1 -1
 PU        2        18         15      -1  1 -1 -1  1 -1  1
 DU        1        19         13       1 -1 -1 -1 -1  1  1
 DU        2        20         13       1  1  1 -1 -1 -1 -1
 FU        1        21         14      -1 -1  1 -1  1  1 -1
 FU        2        22         14      -1  1 -1 -1  1 -1  1
 GU        1        23         12       1 -1 -1 -1 -1  1  1
 GU        2        24         12       1  1  1 -1 -1 -1 -1
 Generate blms 14:49:49.316 2002/10/07 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.1

----------------------------------------------------------------------
GetIRep - compute matrix representation of the symmetry operations
----------------------------------------------------------------------

 Begining timer 14:49:49.521 2002/10/07 GMT -05:00
input unit for the blms (iuin) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 representation form (rtype) = real
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    40
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.000000E+00   0.000000E+00   0.100000E+01   0.360000E+02   0.200000E+01
   3   0.000000E+00   0.000000E+00   0.100000E+01   0.324000E+03   0.200000E+01
   4   0.000000E+00   0.000000E+00   0.100000E+01   0.720000E+02   0.200000E+01
   5   0.000000E+00   0.000000E+00   0.100000E+01   0.288000E+03   0.200000E+01
   6   0.000000E+00   0.000000E+00   0.100000E+01   0.108000E+03   0.200000E+01
   7   0.000000E+00   0.000000E+00   0.100000E+01   0.252000E+03   0.200000E+01
   8   0.000000E+00   0.000000E+00   0.100000E+01   0.144000E+03   0.200000E+01
   9   0.000000E+00   0.000000E+00   0.100000E+01   0.216000E+03   0.200000E+01
  10   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
  11   0.612323E-16   0.100000E+01   0.612323E-16   0.000000E+00   0.100000E+01
  12  -0.587785E+00   0.809017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  13  -0.951057E+00   0.309017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  14  -0.951057E+00  -0.309017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  15  -0.587785E+00  -0.809017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  16  -0.309017E+00   0.951057E+00   0.612323E-16   0.000000E+00   0.100000E+01
  17  -0.809017E+00   0.587785E+00   0.612323E-16   0.000000E+00   0.100000E+01
  18  -0.100000E+01   0.122465E-15   0.612323E-16   0.000000E+00   0.100000E+01
  19  -0.809017E+00  -0.587785E+00   0.612323E-16   0.000000E+00   0.100000E+01
  20  -0.309017E+00  -0.951057E+00   0.612323E-16   0.000000E+00   0.100000E+01
  21   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.100000E+01
  22   0.000000E+00   0.000000E+00   0.100000E+01   0.360000E+02   0.300000E+01
  23   0.000000E+00   0.000000E+00   0.100000E+01   0.324000E+03   0.300000E+01
  24   0.000000E+00   0.000000E+00   0.100000E+01   0.720000E+02   0.300000E+01
  25   0.000000E+00   0.000000E+00   0.100000E+01   0.288000E+03   0.300000E+01
  26   0.000000E+00   0.000000E+00   0.100000E+01   0.108000E+03   0.300000E+01
  27   0.000000E+00   0.000000E+00   0.100000E+01   0.252000E+03   0.300000E+01
  28   0.000000E+00   0.000000E+00   0.100000E+01   0.144000E+03   0.300000E+01
  29   0.000000E+00   0.000000E+00   0.100000E+01   0.216000E+03   0.300000E+01
  30   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.300000E+01
  31   0.100000E+01   0.000000E+00   0.612323E-16   0.180000E+03   0.200000E+01
  32   0.809017E+00   0.587785E+00   0.612323E-16   0.180000E+03   0.200000E+01
  33   0.309017E+00   0.951057E+00   0.612323E-16   0.180000E+03   0.200000E+01
  34  -0.309017E+00   0.951057E+00   0.612323E-16   0.180000E+03   0.200000E+01
  35  -0.809017E+00   0.587785E+00   0.612323E-16   0.180000E+03   0.200000E+01
  36   0.951057E+00   0.309017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  37   0.587785E+00   0.809017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  38   0.612323E-16   0.100000E+01   0.612323E-16   0.180000E+03   0.200000E+01
  39  -0.587785E+00   0.809017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  40  -0.951057E+00   0.309017E+00   0.612323E-16   0.180000E+03   0.200000E+01
     REAL PART - character table (ctab) matrix
     ROW  1
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW  2
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  3
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01
     ROW  4
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01
 -0.10000000E+01
     ROW  5
  0.20000000E+01 0.16180340E+01 0.61803399E+00-0.61803399E+00-0.16180340E+01
 -0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01-0.16180340E+01
 -0.61803399E+00 0.61803399E+00 0.16180340E+01 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  6
  0.20000000E+01 0.61803399E+00-0.16180340E+01-0.16180340E+01 0.61803399E+00
  0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01 0.61803399E+00
 -0.16180340E+01-0.16180340E+01 0.61803399E+00 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  7
  0.20000000E+01-0.61803399E+00-0.16180340E+01 0.16180340E+01 0.61803399E+00
 -0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01 0.61803399E+00
  0.16180340E+01-0.16180340E+01-0.61803399E+00 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  8
  0.20000000E+01-0.16180340E+01 0.61803399E+00 0.61803399E+00-0.16180340E+01
  0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01-0.16180340E+01
  0.61803399E+00 0.61803399E+00-0.16180340E+01 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  9
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW 10
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW 11
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01
     ROW 12
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
  0.10000000E+01
     ROW 13
  0.20000000E+01 0.16180340E+01 0.61803399E+00-0.61803399E+00-0.16180340E+01
 -0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01 0.16180340E+01
  0.61803399E+00-0.61803399E+00-0.16180340E+01-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 14
  0.20000000E+01 0.61803399E+00-0.16180340E+01-0.16180340E+01 0.61803399E+00
  0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01-0.61803399E+00
  0.16180340E+01 0.16180340E+01-0.61803399E+00-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 15
  0.20000000E+01-0.61803399E+00-0.16180340E+01 0.16180340E+01 0.61803399E+00
 -0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01-0.61803399E+00
 -0.16180340E+01 0.16180340E+01 0.61803399E+00-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 16
  0.20000000E+01-0.16180340E+01 0.61803399E+00 0.61803399E+00-0.16180340E+01
  0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01 0.16180340E+01
 -0.61803399E+00-0.61803399E+00 0.16180340E+01-0.20000000E+01 0.00000000E+00
  0.00000000E+00
 The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    10    38    31    30    21    11    18
 Generate blms 14:49:56.474 2002/10/07 GMT -05:00
 delt cpu =     3.3  tot cpu =     3.3  tot wall =     7.0
Mon Oct  7 14:49:56 CDT 2002
3.553u 0.348s 0:08.49 45.8% 0+0k 68+7io 14pf+0w

**********************************************************************
ExpOrb - create grid and expand orbitals
**********************************************************************

Mon Oct  7 14:49:57 CDT 2002
0.096u 0.085s 0:00.44 38.6% 0+0k 7+0io 3pf+0w

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

Unit for geometry information (iUGeom) =   51
Unit fo basis function and orbital coefficients (iUOrb) =   82
Unit for the generated grid (iUGrd) =   54
Maximum R in the grid (RMax) =    12.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.03400  Alpha Max = 0.13520E+05

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.10541E-01     0.33731
    2   32    64    0.10990E-01     0.68898
    3    8    72    0.90272E-02     0.76120
    4    8    80    0.71377E-02     0.81830
    5    8    88    0.56436E-02     0.86345
    6    8    96    0.44623E-02     0.89915
    7    8   104    0.35283E-02     0.92738
    8    8   112    0.27898E-02     0.94969
    9    8   120    0.22058E-02     0.96734
   10    8   128    0.17441E-02     0.98129
   11    8   136    0.13790E-02     0.99233
   12    8   144    0.10904E-02     1.00105
   13    8   152    0.86215E-03     1.00795
   14    8   160    0.68169E-03     1.01340
   15    8   168    0.53900E-03     1.01771
   16    8   176    0.42618E-03     1.02112
   17    8   184    0.33697E-03     1.02382
   18    8   192    0.26644E-03     1.02595
   19    8   200    0.21067E-03     1.02763
   20    8   208    0.16657E-03     1.02897
   21    8   216    0.13171E-03     1.03002
   22    8   224    0.10414E-03     1.03085
   23   32   256    0.90655E-04     1.03375
   24    8   264    0.30761E-04     1.03400
   25   32   296    0.90655E-04     1.03690
   26    8   304    0.96698E-04     1.03767
   27    8   312    0.12248E-03     1.03865
   28    8   320    0.15515E-03     1.03990
   29    8   328    0.19652E-03     1.04147
   30    8   336    0.24892E-03     1.04346
   31    8   344    0.31530E-03     1.04598
   32    8   352    0.39939E-03     1.04918
   33    8   360    0.50589E-03     1.05322
   34    8   368    0.64079E-03     1.05835
   35    8   376    0.81167E-03     1.06484
   36    8   384    0.10281E-02     1.07307
   37    8   392    0.13023E-02     1.08349
   38    8   400    0.16496E-02     1.09668
   39    8   408    0.20894E-02     1.11340
   40    8   416    0.26466E-02     1.13457
   41    8   424    0.33524E-02     1.16139
   42    8   432    0.42464E-02     1.19536
   43    8   440    0.53787E-02     1.23839
   44    8   448    0.68130E-02     1.29290
   45    8   456    0.86299E-02     1.36193
   46    8   464    0.10931E-01     1.44938
   47   64   528    0.13657E-01     2.32341
   48   64   592    0.13657E-01     3.19743
   49   64   656    0.13657E-01     4.07146
   50   64   720    0.13657E-01     4.94549
   51   64   784    0.13657E-01     5.81951
   52   64   848    0.13657E-01     6.69354
   53   64   912    0.13657E-01     7.56756
   54   64   976    0.13657E-01     8.44159
   55   64  1040    0.13657E-01     9.31561
   56   64  1104    0.13657E-01    10.18964
   57   64  1168    0.13657E-01    11.06366
   58   64  1232    0.13657E-01    11.93769
   59    8  1240    0.77891E-02    12.00000

----------------------------------------------------------------------
anggct - Program to generate angular functions
----------------------------------------------------------------------

 Begining timer 14:49:57.476 2002/10/07 GMT -05:00
Maximum scattering l (lmaxs) =   15
Maximum scattering m (mmaxs) =    8
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =   16
Minimum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (pcutar) =  0.10000000E-07
Input unit for full symmetry blms (iuins) =   40
Input unit for abelian sub-group blms (iuini) =   42
Unit for geometry information (iugeom) =   51
Unit for radial grid information (iugrd) =   54
Output unit for angular grid and functions (iuang) =   41
Output unit for angular grid cutoffs (iuanrd) =   62
Print flag (iprnfg) =    0
 Actual value of lmasym found =     15
Number of regions of the same l expansion (NAngReg) =   10
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7

 Number of radial functions in full symmetry
   1 Symmetry type SG    1  Number of radial functions =      8
   2 Symmetry type A2G   1  Number of radial functions =      0
   3 Symmetry type B1G   1  Number of radial functions =      5
   4 Symmetry type B2G   1  Number of radial functions =      5
   5 Symmetry type PG    1  Number of radial functions =      7
   6 Symmetry type PG    2  Number of radial functions =      7
   7 Symmetry type DG    1  Number of radial functions =     11
   8 Symmetry type DG    2  Number of radial functions =     11
   9 Symmetry type FG    1  Number of radial functions =     10
  10 Symmetry type FG    2  Number of radial functions =     10
  11 Symmetry type GG    1  Number of radial functions =     11
  12 Symmetry type GG    2  Number of radial functions =     11
  13 Symmetry type SU    1  Number of radial functions =      8
  14 Symmetry type A2U   1  Number of radial functions =      0
  15 Symmetry type B1U   1  Number of radial functions =      6
  16 Symmetry type B2U   1  Number of radial functions =      6
  17 Symmetry type PU    1  Number of radial functions =      8
  18 Symmetry type PU    2  Number of radial functions =      8
  19 Symmetry type DU    1  Number of radial functions =     11
  20 Symmetry type DU    2  Number of radial functions =     11
  21 Symmetry type FU    1  Number of radial functions =     12
  22 Symmetry type FU    2  Number of radial functions =     12
  23 Symmetry type GU    1  Number of radial functions =     11
  24 Symmetry type GU    2  Number of radial functions =     11

 Number of radial functions in abelian subgroup
   1 Symmetry type AG    1  Number of radial functions =    108
   2 Symmetry type B1G   1  Number of radial functions =     92
   3 Symmetry type B2G   1  Number of radial functions =     92
   4 Symmetry type B3G   1  Number of radial functions =     92
   5 Symmetry type AU    1  Number of radial functions =     84
   6 Symmetry type B1U   1  Number of radial functions =     99
   7 Symmetry type B2U   1  Number of radial functions =     92
   8 Symmetry type B3U   1  Number of radial functions =     92

 For analytic integrations ntheta =     16  nphi =      9
 For numerical integrations ntheti =     32 nphii =     17

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120            12
    maxlma           680           108
    maxlmh           400            36
    maxthe            58            16
    maxphi           110             9
    maxthi           112            32
    maxpii           220            17
    maxfun          2602           200
    maxfub         10202           751
 Define angular grid 14:50:00.163 2002/10/07 GMT -05:00
 delt cpu =     2.0  tot cpu =     2.0  tot wall =     2.7
2.137u 0.390s 0:04.17 60.4% 0+0k 26+4io 12pf+0w

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =  -82
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Output file for rotated and typed orbitals (iUOrbSym) =   52
 Begining timer 14:50:01.218 2002/10/07 GMT -05:00

 R of maximum density
     1  SG    1 at max irg =   40  r =   1.03990
     2  SU    1 at max irg =   40  r =   1.03990
     3  SG    1 at max irg =   32  r =   1.03375
     4  SU    1 at max irg =   61  r =   1.77714
     5  SG    1 at max irg =   61  r =   1.77714
     6  PU    1 at max irg =   56  r =   1.29290
     7  PU    2 at max irg =   56  r =   1.29290

Rotation coefficients for orbital     1  grp =    1 SG    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 SU    1
     2  1.0000000000

Rotation coefficients for orbital     3  grp =    3 SG    1
     3  1.0000000000

Rotation coefficients for orbital     4  grp =    4 SU    1
     4  1.0000000000

Rotation coefficients for orbital     5  grp =    5 SG    1
     5  1.0000000000

Rotation coefficients for orbital     6  grp =    6 PU    1
     6 -1.0000000000    7  0.0000000000

Rotation coefficients for orbital     7  grp =    6 PU    2
     6  0.0000000000    7  1.0000000000
Number of orbital groups and degeneracis are         6
  1  1  1  1  1  2
Number of orbital groups and number of electrons when fully occupied
         6
  2  2  2  2  2  4
 Compute final expansions 14:50:06.986 2002/10/07 GMT -05:00
 delt cpu =     2.9  tot cpu =     2.9  tot wall =     5.8
Mon Oct  7 14:50:07 CDT 2002
5.088u 0.513s 0:10.35 54.0% 0+0k 40+7io 20pf+0w

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =   52
 Unit for output of single center expanded orbitals (iuout) =   55
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Begining timer 14:50:07.163 2002/10/07 GMT -05:00
 Number of r points in each I/O block (nrpibk) =  341
 Number of blocks in each function (nblks) =    6
 Number of r points in each in memory block (nrpibko) = 1023
 Direct access record sizxe (real words) (nsize) = 4092
 Total scratch file size in bytes =        1178496

 Normalization integral
 Sum(    1) =   0.1127005690
 Sum(    2) =   0.3421617780
 Sum(    3) =   0.2631632306
 Sum(    4) =   0.1423538714
 Sum(    5) =   0.0691585414
 Sum(    6) =   0.0333498550
 Sum(    7) =   0.0164899959
 Sum(    8) =   0.0085089611
 Total      =   0.9878868023
 Orbital     1 of  SG    1 symmetry
     Normalization coefficient =   1.00611218

 Normalization integral
 Sum(    1) =   0.2803704006
 Sum(    2) =   0.3221987049
 Sum(    3) =   0.1986643907
 Sum(    4) =   0.0998727686
 Sum(    5) =   0.0480095763
 Sum(    6) =   0.0233815459
 Sum(    7) =   0.0117862704
 Sum(    8) =   0.0062393147
 Total      =   0.9905229721
 Orbital     2 of  SU    1 symmetry
     Normalization coefficient =   1.00477246

 Normalization integral
 Sum(    1) =   0.9161424693
 Sum(    2) =   0.0168993028
 Sum(    3) =   0.0379186372
 Sum(    4) =   0.0174289205
 Sum(    5) =   0.0066153053
 Sum(    6) =   0.0026344585
 Sum(    7) =   0.0011390984
 Sum(    8) =   0.0005338461
 Total      =   0.9993120381
 Orbital     3 of  SG    1 symmetry
     Normalization coefficient =   1.00034416

 Normalization integral
 Sum(    1) =   0.9074888705
 Sum(    2) =   0.0657632955
 Sum(    3) =   0.0151028082
 Sum(    4) =   0.0064236957
 Sum(    5) =   0.0027279684
 Sum(    6) =   0.0012106537
 Sum(    7) =   0.0005730247
 Sum(    8) =   0.0002898239
 Total      =   0.9995801407
 Orbital     4 of  SU    1 symmetry
     Normalization coefficient =   1.00021000

 Normalization integral
 Sum(    1) =   0.5530616809
 Sum(    2) =   0.4123503296
 Sum(    3) =   0.0306621753
 Sum(    4) =   0.0029573500
 Sum(    5) =   0.0005862453
 Sum(    6) =   0.0001929380
 Sum(    7) =   0.0000860299
 Sum(    8) =   0.0000434645
 Total      =   0.9999402136
 Orbital     5 of  SG    1 symmetry
     Normalization coefficient =   1.00002989

 Normalization integral
 Sum(    1) =   0.8630206201
 Sum(    2) =   0.1230885247
 Sum(    3) =   0.0114485674
 Sum(    4) =   0.0018918920
 Sum(    5) =   0.0003981718
 Sum(    6) =   0.0001015233
 Sum(    7) =   0.0000300718
 Sum(    8) =   0.0000112353
 Total      =   0.9999906064
 Orbital     6 of  PU    1 symmetry
     Normalization coefficient =   1.00000470
 Compute final expansions 14:50:33.027 2002/10/07 GMT -05:00
 delt cpu =    11.3  tot cpu =    11.3  tot wall =    25.9
Mon Oct  7 14:50:33 CDT 2002
16.438u 1.233s 0:36.64 48.1% 0+0k 56+12io 30pf+0w

**********************************************************************
GetPot - compute local potential
**********************************************************************


----------------------------------------------------------------------
den - Electron density construction program
----------------------------------------------------------------------

 Begining timer 14:50:34.075 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density 14:50:38.600 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     4.5
Mon Oct  7 14:50:38 CDT 2002
2.007u 0.300s 0:05.21 44.1% 0+0k 29+5io 13pf+0w

----------------------------------------------------------------------
stpot - Compute the static potential from the density
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of static potential (iustpt) =   57
 Begining timer 14:50:38.778 2002/10/07 GMT -05:00
 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
 Electronic part 14:50:41.557 2002/10/07 GMT -05:00
 delt cpu =     1.2  tot cpu =     1.2  tot wall =     2.8
 Nuclear part 14:50:43.109 2002/10/07 GMT -05:00
 delt cpu =     0.7  tot cpu =     1.8  tot wall =     4.3
Mon Oct  7 14:50:43 CDT 2002
3.846u 0.607s 0:09.72 45.6% 0+0k 36+7io 15pf+0w
Mon Oct  7 14:50:43 CDT 2002
3.867u 0.645s 0:09.90 45.4% 0+0k 38+7io 17pf+0w
rm: No match.

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'SG'  # Scattering symmetry
118459

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 14:50:44.871 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 14:51:04.461 2002/10/07 GMT -05:00
 delt cpu =     8.7  tot cpu =     8.7  tot wall =    19.6
Mon Oct  7 14:51:04 CDT 2002
8.849u 0.551s 0:20.22 46.4% 0+0k 15+3io 4pf+0w
Mon Oct  7 14:51:04 CDT 2002
8.852u 0.563s 0:20.25 46.4% 0+0k 15+3io 4pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 14:51:04.837 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =SG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 14:51:09.910 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     5.1

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =     16.11466288 (a.u)  rmsk=     0.93677987
Iter =   2 c.s. =     14.08441058 (a.u)  rmsk=     0.31650436
Iter =   3 c.s. =     13.76569301 (a.u)  rmsk=     0.03020352
Iter =   4 c.s. =     13.75188683 (a.u)  rmsk=     0.00128810
Iter =   5 c.s. =     13.75182876 (a.u)  rmsk=     0.00000744
Iter =   6 c.s. =     13.75182826 (a.u)  rmsk=     0.00000004
Iter =   7 c.s. =     13.75182827 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.17212987E+01-0.28485314E+00-0.37082468E-02
     ROW  2
 -0.28485266E+00-0.59288979E-01-0.66664217E-02
     ROW  3
 -0.37082388E-02-0.66664212E-02-0.76841866E-02
 eigenphases
 -0.1056235E+01 -0.1606306E-01 -0.3430253E-02
 eigenphase sum-0.107573E+01  scattering length=   3.94434
 eps+pi 0.206586E+01  eps+2*pi 0.520746E+01

Iter =   7 c.s. =     13.75182827 (a.u)  rmsk=     0.00000000
 End of this energy 14:52:38.791 2002/10/07 GMT -05:00
 delt cpu =    38.8  tot cpu =    40.6  tot wall =    94.0

 Compute solution for E =    4.0000000000 eV
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =     13.06190591 (a.u)  rmsk=     1.61249765
Iter =   2 c.s. =     11.95177113 (a.u)  rmsk=     0.71896112
Iter =   3 c.s. =     11.74222202 (a.u)  rmsk=     0.05910635
Iter =   4 c.s. =     11.73398296 (a.u)  rmsk=     0.00220326
Iter =   5 c.s. =     11.73397392 (a.u)  rmsk=     0.00003744
Iter =   6 c.s. =     11.73397352 (a.u)  rmsk=     0.00000010
Iter =   7 c.s. =     11.73397353 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.23941325E+01-0.50588648E+00-0.89311760E-02
     ROW  2
 -0.50588547E+00-0.11541496E+00-0.83931999E-02
     ROW  3
 -0.89311539E-02-0.83931981E-02-0.88750803E-02
 eigenphases
 -0.1190488E+01 -0.1485883E-01 -0.2125598E-02
 eigenphase sum-0.120747E+01  scattering length=   4.85082
 eps+pi 0.193412E+01  eps+2*pi 0.507571E+01

Iter =   7 c.s. =     11.73397353 (a.u)  rmsk=     0.00000000
 End of this energy 14:54:08.332 2002/10/07 GMT -05:00
 delt cpu =    39.2  tot cpu =    79.9  tot wall =   183.5

 Compute solution for E =    5.0000000000 eV
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =     10.80400716 (a.u)  rmsk=     3.51253499
Iter =   2 c.s. =     10.24513673 (a.u)  rmsk=     2.18922054
Iter =   3 c.s. =     10.11138490 (a.u)  rmsk=     0.12253225
Iter =   4 c.s. =     10.10670409 (a.u)  rmsk=     0.00398083
Iter =   5 c.s. =     10.10668396 (a.u)  rmsk=     0.00006141
Iter =   6 c.s. =     10.10668369 (a.u)  rmsk=     0.00000023
Iter =   7 c.s. =     10.10668369 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.33744221E+01-0.86956440E+00-0.19506762E-01
     ROW  2
 -0.86956207E+00-0.22989395E+00-0.11564115E-01
     ROW  3
 -0.19506697E-01-0.11564109E-01-0.98692411E-02
 eigenphases
 -0.1299778E+01 -0.1426832E-01 -0.9186955E-03
 eigenphase sum-0.131496E+01  scattering length=   6.30665
 eps+pi 0.182663E+01  eps+2*pi 0.496822E+01

Iter =   7 c.s. =     10.10668369 (a.u)  rmsk=     0.00000000
 End of this energy 14:55:36.759 2002/10/07 GMT -05:00
 delt cpu =    39.2  tot cpu =   119.1  tot wall =   271.9

 Compute solution for E =    6.0000000000 eV
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      9.09163476 (a.u)  rmsk=    63.61083144
Iter =   2 c.s. =      8.87387115 (a.u)  rmsk=    61.47726276
Iter =   3 c.s. =      8.78550823 (a.u)  rmsk=     0.29521386
Iter =   4 c.s. =      8.78288523 (a.u)  rmsk=     0.00818969
Iter =   5 c.s. =      8.78287706 (a.u)  rmsk=     0.00009889
Iter =   6 c.s. =      8.78287458 (a.u)  rmsk=     0.00009431
Iter =   7 c.s. =      8.78288279 (a.u)  rmsk=     0.00010595
Iter =   8 c.s. =      8.78287489 (a.u)  rmsk=     0.00013143
Iter =   9 c.s. =      8.78287354 (a.u)  rmsk=     0.00004572
Iter =  10 c.s. =      8.78288433 (a.u)  rmsk=     0.00004480
     REAL PART -  Final k matrix
     ROW  1
 -0.50405281E+01-0.15330340E+01-0.41787178E-01
     ROW  2
 -0.15330035E+01-0.47225632E+00-0.18947031E-01
     ROW  3
 -0.41866153E-01-0.18947386E-01-0.10760942E-01
 eigenphases
 -0.1391188E+01 -0.1437304E-01 -0.1499139E-02
 eigenphase sum-0.140706E+01  scattering length=   9.11454
 eps+pi 0.173453E+01  eps+2*pi 0.487613E+01

Iter =  10 c.s. =      8.78288433 (a.u)  rmsk=     0.00004480
 End of this energy 14:57:44.537 2002/10/07 GMT -05:00
 delt cpu =    57.5  tot cpu =   176.6  tot wall =   399.7

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats.kmat
**********************************************************************

Mon Oct  7 14:57:44 CDT 2002
185.603u 12.557s 7:01.27 47.0% 0+0k 66+46io 33pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'SU'  # Scattering symmetry

**********************************************************************
ScatM - Run the electron scattering code at the energies 3.0 4.0 5.0 6.0
**********************************************************************

[1] 117920
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 3.0 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 3.0

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 14:57:47.003 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Compute fege potential 14:57:54.731 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.7
Mon Oct  7 14:57:54 CDT 2002
3.522u 0.447s 0:08.25 48.0% 0+0k 1+2io 0pf+0w
Mon Oct  7 14:57:54 CDT 2002
3.525u 0.458s 0:08.28 47.9% 0+0k 1+2io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 14:57:54.984 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =SU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 14:57:59.796 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.8

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =      3.58294085 (a.u)  rmsk=     0.24801230
Iter =   2 c.s. =      2.59214014 (a.u)  rmsk=     0.04391659
Iter =   3 c.s. =      2.49545598 (a.u)  rmsk=     0.00447005
Iter =   4 c.s. =      2.49549927 (a.u)  rmsk=     0.00000201
Iter =   5 c.s. =      2.49549731 (a.u)  rmsk=     0.00000009
Iter =   6 c.s. =      2.49549732 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.39823823E+00-0.18962288E-01
     ROW  2
 -0.18962288E-01-0.12133397E-01
 eigenphases
 -0.3797883E+00 -0.1120389E-01
 eigenphase sum-0.390992E+00  scattering length=   0.87786
 eps+pi 0.275060E+01  eps+2*pi 0.589219E+01

Iter =   6 c.s. =      2.49549732 (a.u)  rmsk=     0.00000000
 End of this energy 14:58:52.358 2002/10/07 GMT -05:00
 delt cpu =    23.4  tot cpu =    25.2  tot wall =    57.4

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 14:58:52 CDT 2002
28.831u 2.965s 1:06.78 47.6% 0+0k 9+38io 0pf+0w
[1] 118330
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 4.0 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 4.0

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 14:58:58.901 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Compute fege potential 14:59:06.644 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.7
Mon Oct  7 14:59:06 CDT 2002
3.514u 0.445s 0:08.29 47.6% 0+0k 1+3io 0pf+0w
Mon Oct  7 14:59:06 CDT 2002
3.517u 0.457s 0:08.31 47.6% 0+0k 1+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 14:59:06.947 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =SU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 14:59:11.804 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.9

 Compute solution for E =    4.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.36029679E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27503341E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =      4.09264134 (a.u)  rmsk=     0.32789555
Iter =   2 c.s. =      3.09177863 (a.u)  rmsk=     0.05680437
Iter =   3 c.s. =      2.98871994 (a.u)  rmsk=     0.00587601
Iter =   4 c.s. =      2.98876737 (a.u)  rmsk=     0.00000271
Iter =   5 c.s. =      2.98876526 (a.u)  rmsk=     0.00000012
Iter =   6 c.s. =      2.98876526 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.52914312E+00-0.25388214E-01
     ROW  2
 -0.25388215E-01-0.12248064E-01
 eigenphases
 -0.4876608E+00 -0.1100363E-01
 eigenphase sum-0.498664E+00  scattering length=   1.00435
 eps+pi 0.264293E+01  eps+2*pi 0.578452E+01

Iter =   6 c.s. =      2.98876526 (a.u)  rmsk=     0.00000000
 End of this energy 15:00:05.865 2002/10/07 GMT -05:00
 delt cpu =    23.8  tot cpu =    25.6  tot wall =    58.9

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:00:06 CDT 2002
29.293u 2.990s 1:08.47 47.1% 0+0k 5+41io 0pf+0w
[1] 118863
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 5.0 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 5.0

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:00:10.442 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential 15:00:18.159 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.7
Mon Oct  7 15:00:18 CDT 2002
3.517u 0.446s 0:08.23 47.9% 0+0k 1+3io 0pf+0w
Mon Oct  7 15:00:18 CDT 2002
3.520u 0.457s 0:08.25 48.1% 0+0k 1+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:00:18.396 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =SU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:00:23.300 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.9

 Compute solution for E =    5.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.35201217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.25660379E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =      4.38782523 (a.u)  rmsk=     0.41084280
Iter =   2 c.s. =      3.44463811 (a.u)  rmsk=     0.07065949
Iter =   3 c.s. =      3.34368271 (a.u)  rmsk=     0.00732265
Iter =   4 c.s. =      3.34373013 (a.u)  rmsk=     0.00000342
Iter =   5 c.s. =      3.34372794 (a.u)  rmsk=     0.00000016
Iter =   6 c.s. =      3.34372794 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.66411068E+00-0.32945554E-01
     ROW  2
 -0.32945556E-01-0.10688600E-01
 eigenphases
 -0.5873799E+00 -0.9031441E-02
 eigenphase sum-0.596411E+00  scattering length=   1.11987
 eps+pi 0.254518E+01  eps+2*pi 0.568677E+01

Iter =   6 c.s. =      3.34372794 (a.u)  rmsk=     0.00000000
 End of this energy 15:01:17.077 2002/10/07 GMT -05:00
 delt cpu =    23.7  tot cpu =    25.6  tot wall =    58.7

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:01:17 CDT 2002
29.212u 2.985s 1:08.00 47.3% 0+0k 6+39io 0pf+0w
[1] 118963
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 6.0 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 6.0

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:01:22.294 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 15:01:30.184 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:01:30 CDT 2002
3.517u 0.447s 0:08.39 47.0% 0+0k 1+2io 0pf+0w
Mon Oct  7 15:01:30 CDT 2002
3.520u 0.458s 0:08.43 47.0% 0+0k 1+2io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:01:30.466 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =SU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:01:35.317 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.9

 Compute solution for E =    6.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.34302217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27385862E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      4.53192226 (a.u)  rmsk=     0.49957841
Iter =   2 c.s. =      3.67904299 (a.u)  rmsk=     0.08656850
Iter =   3 c.s. =      3.58526461 (a.u)  rmsk=     0.00888791
Iter =   4 c.s. =      3.58530915 (a.u)  rmsk=     0.00000416
Iter =   5 c.s. =      3.58530690 (a.u)  rmsk=     0.00000021
Iter =   6 c.s. =      3.58530690 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.80624333E+00-0.41906233E-01
     ROW  2
 -0.41906237E-01-0.72591388E-02
 eigenphases
 -0.6798633E+00 -0.5067152E-02
 eigenphase sum-0.684930E+00  scattering length=   1.23006
 eps+pi 0.245666E+01  eps+2*pi 0.559825E+01

Iter =   6 c.s. =      3.58530690 (a.u)  rmsk=     0.00000000
 End of this energy 15:02:29.782 2002/10/07 GMT -05:00
 delt cpu =    24.2  tot cpu =    26.0  tot wall =    59.3

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:02:30 CDT 2002
29.695u 2.972s 1:08.83 47.4% 0+0k 5+39io 0pf+0w
Mon Oct  7 15:02:33 CDT 2002
117.407u 13.178s 4:47.67 45.3% 0+0k 43+165io 1pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'PG'  # Scattering symmetry

**********************************************************************
ScatN - Run the electron scattering code at the energies defined by 3.0 1.0 4
**********************************************************************


**********************************************************************
ScatM - Run the electron scattering code at the energies 3. 4. 5. 6.
**********************************************************************

[1] 118609
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 3. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 3.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:02:35.367 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Compute fege potential 15:02:43.166 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.8
Mon Oct  7 15:02:43 CDT 2002
3.512u 0.446s 0:08.37 47.1% 0+0k 1+2io 0pf+0w
Mon Oct  7 15:02:43 CDT 2002
3.515u 0.457s 0:08.39 47.1% 0+0k 1+2io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:02:43.465 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:02:48.253 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.8

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =      0.31360559 (a.u)  rmsk=     0.06631323
Iter =   2 c.s. =      2.02030687 (a.u)  rmsk=     0.11081232
Iter =   3 c.s. =      1.99635445 (a.u)  rmsk=     0.00118315
Iter =   4 c.s. =      1.99617732 (a.u)  rmsk=     0.00000877
Iter =   5 c.s. =      1.99617748 (a.u)  rmsk=     0.00000001
Iter =   6 c.s. =      1.99617748 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.35155462E+00-0.51322450E-03
     ROW  2
 -0.51322459E-03-0.63752703E-02
 eigenphases
 -0.6375920E-02  0.3380598E+00
 eigenphase sum 0.331684E+00  scattering length=  -0.73345
 eps+pi 0.347328E+01  eps+2*pi 0.661487E+01

Iter =   6 c.s. =      1.99617748 (a.u)  rmsk=     0.00000000
 End of this energy 15:03:38.810 2002/10/07 GMT -05:00
 delt cpu =    22.3  tot cpu =    24.1  tot wall =    55.3

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:03:39 CDT 2002
27.748u 2.776s 1:04.90 47.0% 0+0k 5+25io 0pf+0w
[1] 118483
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 4. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 4.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:03:47.244 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Compute fege potential 15:03:55.070 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.8
Mon Oct  7 15:03:55 CDT 2002
3.517u 0.450s 0:08.37 47.3% 0+0k 2+2io 0pf+0w
Mon Oct  7 15:03:55 CDT 2002
3.520u 0.461s 0:08.39 47.4% 0+0k 2+2io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:03:55.327 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:04:00.086 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.8

 Compute solution for E =    4.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.36029679E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27503341E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =      2.79270556 (a.u)  rmsk=     0.25408771
Iter =   2 c.s. =     13.56588681 (a.u)  rmsk=     8.88014070
Iter =   3 c.s. =     13.54158443 (a.u)  rmsk=     1.90767574
Iter =   4 c.s. =     13.54150354 (a.u)  rmsk=     0.00476715
Iter =   5 c.s. =     13.54150383 (a.u)  rmsk=     0.00001641
Iter =   6 c.s. =     13.54150383 (a.u)  rmsk=     0.00000000
Iter =   7 c.s. =     13.54150383 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.14440476E+02 0.25798182E+00
     ROW  2
  0.25798181E+00-0.25653818E-02
 eigenphases
 -0.7171865E-02  0.1501679E+01
 eigenphase sum 0.149451E+01  scattering length= -24.12810
 eps+pi 0.463610E+01  eps+2*pi 0.777769E+01

Iter =   7 c.s. =     13.54150383 (a.u)  rmsk=     0.00000000
 End of this energy 15:05:01.232 2002/10/07 GMT -05:00
 delt cpu =    27.4  tot cpu =    29.2  tot wall =    65.9

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:05:01 CDT 2002
32.842u 3.042s 1:15.43 47.5% 0+0k 9+25io 0pf+0w
[1] 118858
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 5. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 5.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:05:09.311 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential 15:05:17.083 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.8
Mon Oct  7 15:05:17 CDT 2002
3.520u 0.449s 0:08.35 47.4% 0+0k 1+3io 0pf+0w
Mon Oct  7 15:05:17 CDT 2002
3.523u 0.460s 0:08.37 47.5% 0+0k 1+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:05:17.396 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:05:22.189 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.8

 Compute solution for E =    5.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.35201217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.25660379E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =     10.86099425 (a.u)  rmsk=    10.58292980
Iter =   2 c.s. =      6.23473341 (a.u)  rmsk=    11.16179042
Iter =   3 c.s. =      6.32598203 (a.u)  rmsk=     0.01003550
Iter =   4 c.s. =      6.32603654 (a.u)  rmsk=     0.00001392
Iter =   5 c.s. =      6.32603896 (a.u)  rmsk=     0.00000027
     REAL PART -  Final k matrix
     ROW  1
 -0.11769466E+01-0.32976241E-01
     ROW  2
 -0.32976245E-01-0.87238891E-02
 eigenphases
 -0.8668917E+00 -0.7793628E-02
 eigenphase sum-0.874685E+00  scattering length=   1.97399
 eps+pi 0.226691E+01  eps+2*pi 0.540850E+01

Iter =   5 c.s. =      6.32603896 (a.u)  rmsk=     0.00000027
 End of this energy 15:06:04.292 2002/10/07 GMT -05:00
 delt cpu =    18.6  tot cpu =    20.4  tot wall =    46.9

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:06:04 CDT 2002
24.049u 2.522s 0:56.44 47.0% 0+0k 6+25io 0pf+0w
[1] 118797
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 6. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 6.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:06:10.854 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 15:06:18.487 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.6
Mon Oct  7 15:06:18 CDT 2002
3.519u 0.446s 0:08.14 48.5% 0+0k 1+3io 0pf+0w
Mon Oct  7 15:06:18 CDT 2002
3.522u 0.457s 0:08.16 48.6% 0+0k 1+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:06:18.743 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:06:23.512 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.8

 Compute solution for E =    6.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.34302217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27385862E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      5.74292185 (a.u)  rmsk=     0.65677761
Iter =   2 c.s. =      3.64110317 (a.u)  rmsk=     0.24739944
Iter =   3 c.s. =      3.71214597 (a.u)  rmsk=     0.00670871
Iter =   4 c.s. =      3.71211888 (a.u)  rmsk=     0.00000468
Iter =   5 c.s. =      3.71212125 (a.u)  rmsk=     0.00000023
Iter =   6 c.s. =      3.71212125 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.83120396E+00-0.28833555E-01
     ROW  2
 -0.28833554E-01-0.92296854E-02
 eigenphases
 -0.6940774E+00 -0.8219306E-02
 eigenphase sum-0.702297E+00  scattering length=   1.27429
 eps+pi 0.243930E+01  eps+2*pi 0.558089E+01

Iter =   6 c.s. =      3.71212125 (a.u)  rmsk=     0.00000000
 End of this energy 15:07:15.768 2002/10/07 GMT -05:00
 delt cpu =    23.1  tot cpu =    24.9  tot wall =    57.0

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:07:16 CDT 2002
28.573u 2.774s 1:06.33 47.2% 0+0k 5+26io 0pf+0w
Mon Oct  7 15:07:21 CDT 2002
113.589u 12.369s 4:47.54 43.7% 0+0k 25+109io 0pf+0w
Mon Oct  7 15:07:21 CDT 2002
113.750u 12.547s 4:48.28 43.8% 0+0k 32+109io 2pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'PU'  # Scattering symmetry

**********************************************************************
ScatN - Run the electron scattering code at the energies defined by 3.0 1.0 4
**********************************************************************


**********************************************************************
ScatM - Run the electron scattering code at the energies 3. 4. 5. 6.
**********************************************************************

[1] 119048
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 3. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 3.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:07:23.821 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Compute fege potential 15:07:31.635 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.8
Mon Oct  7 15:07:31 CDT 2002
3.519u 0.452s 0:08.37 47.3% 0+0k 1+2io 0pf+0w
Mon Oct  7 15:07:31 CDT 2002
3.522u 0.463s 0:08.39 47.4% 0+0k 1+2io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:07:31.924 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:07:36.898 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     5.0

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =      0.86146324 (a.u)  rmsk=     0.11163359
Iter =   2 c.s. =      0.64300630 (a.u)  rmsk=     0.01579951
Iter =   3 c.s. =      0.61761913 (a.u)  rmsk=     0.00198430
Iter =   4 c.s. =      0.61859813 (a.u)  rmsk=     0.00007728
Iter =   5 c.s. =      0.61859818 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      0.61859818 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.18700388E+00-0.11348317E-01
     ROW  2
 -0.11348317E-01-0.84336773E-02
 eigenphases
 -0.1855626E+00 -0.7715217E-02
 eigenphase sum-0.193278E+00  scattering length=   0.41681
 eps+pi 0.294831E+01  eps+2*pi 0.608991E+01

Iter =   6 c.s. =      0.61859818 (a.u)  rmsk=     0.00000000
 End of this energy 15:08:29.842 2002/10/07 GMT -05:00
 delt cpu =    23.3  tot cpu =    25.1  tot wall =    57.9

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:08:30 CDT 2002
28.733u 2.984s 1:07.42 47.0% 0+0k 5+39io 0pf+0w
[1] 105218
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 4. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 4.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:08:35.504 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Compute fege potential 15:08:43.216 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.7
Mon Oct  7 15:08:43 CDT 2002
3.515u 0.445s 0:08.23 47.9% 0+0k 1+3io 0pf+0w
Mon Oct  7 15:08:43 CDT 2002
3.518u 0.456s 0:08.25 48.0% 0+0k 1+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:08:43.474 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:08:48.284 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.8

 Compute solution for E =    4.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.36029679E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27503341E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =      1.15251649 (a.u)  rmsk=     0.15209849
Iter =   2 c.s. =      0.91012901 (a.u)  rmsk=     0.01823976
Iter =   3 c.s. =      0.87994829 (a.u)  rmsk=     0.00240974
Iter =   4 c.s. =      0.88109255 (a.u)  rmsk=     0.00009159
Iter =   5 c.s. =      0.88109260 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      0.88109260 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.26219082E+00-0.14600768E-01
     ROW  2
 -0.14600767E-01-0.80814160E-02
 eigenphases
 -0.2572013E+00 -0.7245101E-02
 eigenphase sum-0.264446E+00  scattering length=   0.49941
 eps+pi 0.287715E+01  eps+2*pi 0.601874E+01

Iter =   6 c.s. =      0.88109260 (a.u)  rmsk=     0.00000000
 End of this energy 15:09:41.960 2002/10/07 GMT -05:00
 delt cpu =    23.5  tot cpu =    25.3  tot wall =    58.5

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:09:42 CDT 2002
28.993u 2.965s 1:07.78 47.1% 0+0k 5+39io 0pf+0w
[1] 119351
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 5. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 5.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:09:47.451 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential 15:09:55.188 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.7
Mon Oct  7 15:09:55 CDT 2002
3.517u 0.447s 0:08.27 47.7% 0+0k 1+3io 0pf+0w
Mon Oct  7 15:09:55 CDT 2002
3.520u 0.458s 0:08.29 47.8% 0+0k 1+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:09:55.465 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:10:00.314 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.8

 Compute solution for E =    5.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.35201217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.25660379E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =      1.37771179 (a.u)  rmsk=     0.19033097
Iter =   2 c.s. =      1.13285242 (a.u)  rmsk=     0.01997274
Iter =   3 c.s. =      1.10083694 (a.u)  rmsk=     0.00273088
Iter =   4 c.s. =      1.10205124 (a.u)  rmsk=     0.00010306
Iter =   5 c.s. =      1.10205127 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.10205127 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.33456291E+00-0.18372949E-01
     ROW  2
 -0.18372948E-01-0.63996931E-02
 eigenphases
 -0.3237787E+00 -0.5374195E-02
 eigenphase sum-0.329153E+00  scattering length=   0.56346
 eps+pi 0.281244E+01  eps+2*pi 0.595403E+01

Iter =   6 c.s. =      1.10205127 (a.u)  rmsk=     0.00000000
 End of this energy 15:10:53.003 2002/10/07 GMT -05:00
 delt cpu =    23.4  tot cpu =    25.2  tot wall =    57.5

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:10:53 CDT 2002
28.843u 2.975s 1:07.00 47.4% 0+0k 7+40io 0pf+0w
[1] 119207
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 6. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 6.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:10:59.034 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 15:11:06.813 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.8
Mon Oct  7 15:11:06 CDT 2002
3.517u 0.444s 0:08.28 47.7% 0+0k 1+3io 0pf+0w
Mon Oct  7 15:11:06 CDT 2002
3.520u 0.455s 0:08.31 47.7% 0+0k 1+3io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:11:07.085 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:11:11.915 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.8

 Compute solution for E =    6.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.34302217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27385862E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      1.54745283 (a.u)  rmsk=     0.22676340
Iter =   2 c.s. =      1.31254510 (a.u)  rmsk=     0.02128135
Iter =   3 c.s. =      1.28074767 (a.u)  rmsk=     0.00297015
Iter =   4 c.s. =      1.28197220 (a.u)  rmsk=     0.00011299
Iter =   5 c.s. =      1.28197221 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.28197221 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.40441321E+00-0.22758618E-01
     ROW  2
 -0.22758616E-01-0.32928050E-02
 eigenphases
 -0.3854108E+00 -0.2005663E-02
 eigenphase sum-0.387416E+00  scattering length=   0.61445
 eps+pi 0.275418E+01  eps+2*pi 0.589577E+01

Iter =   6 c.s. =      1.28197221 (a.u)  rmsk=     0.00000000
 End of this energy 15:12:05.549 2002/10/07 GMT -05:00
 delt cpu =    23.5  tot cpu =    25.3  tot wall =    58.5

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:12:06 CDT 2002
28.992u 2.961s 1:08.05 46.9% 0+0k 5+39io 0pf+0w
Mon Oct  7 15:12:09 CDT 2002
115.935u 13.121s 4:47.24 44.9% 0+0k 22+165io 0pf+0w
Mon Oct  7 15:12:09 CDT 2002
116.094u 13.299s 4:47.96 44.9% 0+0k 28+165io 2pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'DG'  # Scattering symmetry

**********************************************************************
ScatN - Run the electron scattering code at the energies defined by 3.0 1.0 4
**********************************************************************


**********************************************************************
ScatM - Run the electron scattering code at the energies 3. 4. 5. 6.
**********************************************************************

[1] 119471
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 3. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 3.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:12:12.014 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Compute fege potential 15:12:19.870 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:12:19 CDT 2002
3.521u 0.450s 0:08.39 47.3% 0+0k 1+2io 0pf+0w
Mon Oct  7 15:12:19 CDT 2002
3.524u 0.462s 0:08.41 47.3% 0+0k 1+2io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:12:20.153 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =DG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:12:25.206 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.1

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =      0.02911144 (a.u)  rmsk=     0.02004549
Iter =   2 c.s. =      0.04139949 (a.u)  rmsk=     0.00390535
Iter =   3 c.s. =      0.04139322 (a.u)  rmsk=     0.00000183
Iter =   4 c.s. =      0.04139321 (a.u)  rmsk=     0.00000000
Iter =   5 c.s. =      0.04139321 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.47550077E-01-0.29961342E-02
     ROW  2
 -0.29961342E-02-0.28234255E-02
 eigenphases
 -0.3000996E-02  0.4769147E-01
 eigenphase sum 0.446905E-01  scattering length=  -0.09524
 eps+pi 0.318628E+01  eps+2*pi 0.632788E+01

Iter =   5 c.s. =      0.04139321 (a.u)  rmsk=     0.00000000
 End of this energy 15:13:09.964 2002/10/07 GMT -05:00
 delt cpu =    21.1  tot cpu =    22.9  tot wall =    49.8

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:13:10 CDT 2002
26.601u 3.157s 0:59.66 49.8% 0+0k 38+41io 14pf+0w
[1] 119314
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 4. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 4.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:13:14.071 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Compute fege potential 15:13:21.837 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.8
Mon Oct  7 15:13:21 CDT 2002
3.505u 0.449s 0:08.46 46.5% 0+0k 111+2io 8pf+0w
Mon Oct  7 15:13:21 CDT 2002
3.508u 0.461s 0:08.47 46.7% 0+0k 111+2io 8pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:13:22.141 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =DG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:13:27.079 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     4.9

 Compute solution for E =    4.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.36029679E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27503341E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =      0.04047900 (a.u)  rmsk=     0.02731283
Iter =   2 c.s. =      0.06468684 (a.u)  rmsk=     0.00729162
Iter =   3 c.s. =      0.06467419 (a.u)  rmsk=     0.00000341
Iter =   4 c.s. =      0.06467419 (a.u)  rmsk=     0.00000000
Iter =   5 c.s. =      0.06467419 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.68927304E-01-0.27679047E-02
     ROW  2
 -0.27679047E-02-0.31258784E-02
 eigenphases
 -0.3232039E-02  0.6892413E-01
 eigenphase sum 0.656921E-01  scattering length=  -0.12133
 eps+pi 0.320728E+01  eps+2*pi 0.634888E+01

Iter =   5 c.s. =      0.06467419 (a.u)  rmsk=     0.00000000
 End of this energy 15:14:15.461 2002/10/07 GMT -05:00
 delt cpu =    21.0  tot cpu =    22.9  tot wall =    53.3

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:14:15 CDT 2002
26.530u 3.049s 1:03.50 46.5% 0+0k 232+51io 42pf+0w
[1] 118747
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 5. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 5.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:14:26.289 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential 15:14:34.237 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:14:34 CDT 2002
3.536u 0.464s 0:08.60 46.3% 0+0k 110+3io 5pf+0w
Mon Oct  7 15:14:34 CDT 2002
3.539u 0.476s 0:08.64 46.2% 0+0k 110+3io 5pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:14:34.514 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =DG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:14:39.777 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.3

 Compute solution for E =    5.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.35201217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.25660379E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =      0.05517580 (a.u)  rmsk=     0.03568925
Iter =   2 c.s. =      0.09623573 (a.u)  rmsk=     0.01158386
Iter =   3 c.s. =      0.09621409 (a.u)  rmsk=     0.00000537
Iter =   4 c.s. =      0.09621409 (a.u)  rmsk=     0.00000000
Iter =   5 c.s. =      0.09621409 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.94332270E-01-0.21057305E-02
     ROW  2
 -0.21057305E-02-0.32702456E-02
 eigenphases
 -0.3315643E-02  0.9409896E-01
 eigenphase sum 0.907833E-01  scattering length=  -0.15017
 eps+pi 0.323238E+01  eps+2*pi 0.637397E+01

Iter =   5 c.s. =      0.09621409 (a.u)  rmsk=     0.00000000
 End of this energy 15:15:26.959 2002/10/07 GMT -05:00
 delt cpu =    20.4  tot cpu =    22.3  tot wall =    52.4

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:15:27 CDT 2002
26.018u 3.027s 1:02.90 46.1% 0+0k 239+64io 37pf+0w
[1] 115562
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 6. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 6.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:15:38.482 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 15:15:46.421 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:15:46 CDT 2002
3.536u 0.465s 0:08.59 46.4% 0+0k 107+3io 7pf+0w
Mon Oct  7 15:15:46 CDT 2002
3.539u 0.477s 0:08.63 46.3% 0+0k 107+3io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:15:46.696 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =DG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:15:52.004 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.3

 Compute solution for E =    6.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.34302217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27385862E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      0.07305976 (a.u)  rmsk=     0.04505527
Iter =   2 c.s. =      0.13566941 (a.u)  rmsk=     0.01660644
Iter =   3 c.s. =      0.13563657 (a.u)  rmsk=     0.00000758
Iter =   4 c.s. =      0.13563656 (a.u)  rmsk=     0.00000000
Iter =   5 c.s. =      0.13563656 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.12315793E+00-0.99243112E-03
     ROW  2
 -0.99243113E-03-0.32385081E-02
 eigenphases
 -0.3246289E-02  0.1225485E+00
 eigenphase sum 0.119302E+00  scattering length=  -0.18051
 eps+pi 0.326089E+01  eps+2*pi 0.640249E+01

Iter =   5 c.s. =      0.13563656 (a.u)  rmsk=     0.00000000
 End of this energy 15:16:39.341 2002/10/07 GMT -05:00
 delt cpu =    20.6  tot cpu =    22.5  tot wall =    52.6

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:16:39 CDT 2002
26.201u 3.030s 1:03.14 46.2% 0+0k 227+48io 38pf+0w
Mon Oct  7 15:16:48 CDT 2002
105.713u 13.485s 4:37.84 42.8% 0+0k 755+232io 198pf+0w
Mon Oct  7 15:16:48 CDT 2002
105.873u 13.667s 4:38.63 42.8% 0+0k 761+232io 202pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'DU'  # Scattering symmetry

**********************************************************************
ScatN - Run the electron scattering code at the energies defined by 3.0 1.0 4
**********************************************************************


**********************************************************************
ScatM - Run the electron scattering code at the energies 3. 4. 5. 6.
**********************************************************************

[1] 119627
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 3. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 3.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:16:51.724 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Compute fege potential 15:16:59.620 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:16:59 CDT 2002
3.532u 0.471s 0:08.54 46.8% 0+0k 94+3io 6pf+0w
Mon Oct  7 15:16:59 CDT 2002
3.535u 0.482s 0:08.55 46.9% 0+0k 94+3io 6pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:16:59.865 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =DU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:17:05.004 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.1

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =      0.00004796 (a.u)  rmsk=     0.00162602
Iter =   2 c.s. =      0.00005737 (a.u)  rmsk=     0.00015227
Iter =   3 c.s. =      0.00005737 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00005737 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.17782971E-02
 eigenphases
  0.1778295E-02
 eigenphase sum 0.177830E-02  scattering length=  -0.00379
 eps+pi 0.314337E+01  eps+2*pi 0.628496E+01

Iter =   4 c.s. =      0.00005737 (a.u)  rmsk=     0.00000000
 End of this energy 15:17:31.222 2002/10/07 GMT -05:00
 delt cpu =    11.2  tot cpu =    13.1  tot wall =    31.4

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:17:31 CDT 2002
16.782u 2.380s 0:41.33 46.3% 0+0k 145+43io 18pf+0w
[1] 119830
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 4. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 4.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:17:43.200 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Compute fege potential 15:17:51.100 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:17:51 CDT 2002
3.526u 0.456s 0:08.55 46.4% 0+0k 71+2io 7pf+0w
Mon Oct  7 15:17:51 CDT 2002
3.529u 0.468s 0:08.58 46.3% 0+0k 71+2io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:17:51.382 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =DU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:17:56.393 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.0

 Compute solution for E =    4.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.36029679E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27503341E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =      0.00013333 (a.u)  rmsk=     0.00313043
Iter =   2 c.s. =      0.00016841 (a.u)  rmsk=     0.00038782
Iter =   3 c.s. =      0.00016841 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00016841 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.35182484E-02
 eigenphases
  0.3518234E-02
 eigenphase sum 0.351823E-02  scattering length=  -0.00649
 eps+pi 0.314511E+01  eps+2*pi 0.628670E+01

Iter =   4 c.s. =      0.00016841 (a.u)  rmsk=     0.00000000
 End of this energy 15:18:20.963 2002/10/07 GMT -05:00
 delt cpu =    11.8  tot cpu =    13.7  tot wall =    29.6

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:18:21 CDT 2002
17.335u 2.399s 0:39.94 49.3% 0+0k 144+43io 30pf+0w
[1] 119370
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 5. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 5.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:18:24.318 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential 15:18:32.183 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:18:32 CDT 2002
3.508u 0.463s 0:08.54 46.3% 0+0k 112+4io 7pf+0w
Mon Oct  7 15:18:32 CDT 2002
3.511u 0.475s 0:08.56 46.4% 0+0k 112+4io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:18:32.490 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =DU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:18:37.572 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     5.1

 Compute solution for E =    5.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.35201217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.25660379E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =      0.00030605 (a.u)  rmsk=     0.00530271
Iter =   2 c.s. =      0.00040285 (a.u)  rmsk=     0.00078110
Iter =   3 c.s. =      0.00040285 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00040285 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.60837999E-02
 eigenphases
  0.6083725E-02
 eigenphase sum 0.608372E-02  scattering length=  -0.01004
 eps+pi 0.314768E+01  eps+2*pi 0.628927E+01

Iter =   4 c.s. =      0.00040285 (a.u)  rmsk=     0.00000000
 End of this energy 15:19:05.603 2002/10/07 GMT -05:00
 delt cpu =    12.2  tot cpu =    14.1  tot wall =    33.1

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:19:06 CDT 2002
17.720u 2.395s 0:43.48 46.2% 0+0k 233+52io 39pf+0w
[1] 119914
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 6. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 6.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:19:15.986 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 15:19:23.911 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:19:23 CDT 2002
3.538u 0.469s 0:08.58 46.5% 0+0k 114+3io 7pf+0w
Mon Oct  7 15:19:23 CDT 2002
3.541u 0.480s 0:08.60 46.7% 0+0k 114+3io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:19:24.169 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =DU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:19:29.344 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.1

 Compute solution for E =    6.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.34302217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27385862E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      0.00061007 (a.u)  rmsk=     0.00820143
Iter =   2 c.s. =      0.00082843 (a.u)  rmsk=     0.00135580
Iter =   3 c.s. =      0.00082843 (a.u)  rmsk=     0.00000001
Iter =   4 c.s. =      0.00082843 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.95572217E-02
 eigenphases
  0.9556931E-02
 eigenphase sum 0.955693E-02  scattering length=  -0.01439
 eps+pi 0.315115E+01  eps+2*pi 0.629274E+01

Iter =   4 c.s. =      0.00082843 (a.u)  rmsk=     0.00000000
 End of this energy 15:19:57.840 2002/10/07 GMT -05:00
 delt cpu =    12.3  tot cpu =    14.2  tot wall =    33.6

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:19:58 CDT 2002
17.902u 2.408s 0:44.00 46.1% 0+0k 230+50io 37pf+0w
Mon Oct  7 15:20:05 CDT 2002
70.026u 10.477s 3:15.55 41.1% 0+0k 776+196io 133pf+0w
Mon Oct  7 15:20:05 CDT 2002
70.187u 10.655s 3:16.30 41.1% 0+0k 785+196io 135pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'FG'  # Scattering symmetry

**********************************************************************
ScatN - Run the electron scattering code at the energies defined by 3.0 1.0 4
**********************************************************************


**********************************************************************
ScatM - Run the electron scattering code at the energies 3. 4. 5. 6.
**********************************************************************

[1] 119883
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 3. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 3.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:20:08.667 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Compute fege potential 15:20:16.652 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     8.0
Mon Oct  7 15:20:16 CDT 2002
3.538u 0.470s 0:08.67 46.1% 0+0k 111+3io 6pf+0w
Mon Oct  7 15:20:16 CDT 2002
3.541u 0.482s 0:08.70 46.2% 0+0k 111+3io 6pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:20:16.948 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =FG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:20:22.087 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     5.1

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =      0.00015252 (a.u)  rmsk=     0.00289961
Iter =   2 c.s. =      0.00015253 (a.u)  rmsk=     0.00000006
Iter =   3 c.s. =      0.00015253 (a.u)  rmsk=     0.00000003
     REAL PART -  Final k matrix
     ROW  1
  0.28996422E-02
 eigenphases
  0.2899634E-02
 eigenphase sum 0.289963E-02  scattering length=  -0.00618
 eps+pi 0.314449E+01  eps+2*pi 0.628608E+01

Iter =   3 c.s. =      0.00015253 (a.u)  rmsk=     0.00000003
 End of this energy 15:20:41.105 2002/10/07 GMT -05:00
 delt cpu =     8.2  tot cpu =    10.0  tot wall =    24.2

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:20:41 CDT 2002
13.722u 2.124s 0:34.40 46.0% 0+0k 204+44io 21pf+0w
[1] 119629
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 4. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 4.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:20:49.921 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Compute fege potential 15:20:57.880 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     8.0
Mon Oct  7 15:20:57 CDT 2002
3.539u 0.468s 0:08.63 46.2% 0+0k 98+2io 6pf+0w
Mon Oct  7 15:20:57 CDT 2002
3.542u 0.480s 0:08.66 46.4% 0+0k 98+2io 6pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:20:58.165 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =FG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:21:03.166 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     5.0

 Compute solution for E =    4.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.36029679E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27503341E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =      0.00016564 (a.u)  rmsk=     0.00348921
Iter =   2 c.s. =      0.00016579 (a.u)  rmsk=     0.00000153
Iter =   3 c.s. =      0.00016579 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00016579 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.34907419E-02
 eigenphases
  0.3490728E-02
 eigenphase sum 0.349073E-02  scattering length=  -0.00644
 eps+pi 0.314508E+01  eps+2*pi 0.628668E+01

Iter =   4 c.s. =      0.00016579 (a.u)  rmsk=     0.00000000
 End of this energy 15:21:29.033 2002/10/07 GMT -05:00
 delt cpu =    11.2  tot cpu =    13.1  tot wall =    30.9

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:21:29 CDT 2002
16.747u 2.315s 0:41.28 46.1% 0+0k 197+45io 33pf+0w
[1] 119307
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 5. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 5.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:21:41.179 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential 15:21:49.078 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:21:49 CDT 2002
3.537u 0.464s 0:08.59 46.4% 0+0k 92+2io 7pf+0w
Mon Oct  7 15:21:49 CDT 2002
3.540u 0.475s 0:08.61 46.5% 0+0k 92+2io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:21:49.352 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =FG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:21:54.385 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     5.0

 Compute solution for E =    5.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.35201217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.25660379E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =      0.00018253 (a.u)  rmsk=     0.00409516
Iter =   2 c.s. =      0.00018311 (a.u)  rmsk=     0.00000646
Iter =   3 c.s. =      0.00018311 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00018311 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.41016232E-02
 eigenphases
  0.4101600E-02
 eigenphase sum 0.410160E-02  scattering length=  -0.00677
 eps+pi 0.314569E+01  eps+2*pi 0.628729E+01

Iter =   4 c.s. =      0.00018311 (a.u)  rmsk=     0.00000000
 End of this energy 15:22:20.460 2002/10/07 GMT -05:00
 delt cpu =    11.2  tot cpu =    13.1  tot wall =    31.1

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:22:20 CDT 2002
16.770u 2.319s 0:41.52 45.9% 0+0k 180+47io 37pf+0w
[1] 120014
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 6. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 6.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:22:32.313 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 15:22:40.228 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.9
Mon Oct  7 15:22:40 CDT 2002
3.538u 0.465s 0:08.57 46.5% 0+0k 98+2io 5pf+0w
Mon Oct  7 15:22:40 CDT 2002
3.541u 0.476s 0:08.61 46.5% 0+0k 98+2io 5pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:22:40.503 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =FG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:22:45.523 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     5.0

 Compute solution for E =    6.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.34302217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27385862E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      0.00020453 (a.u)  rmsk=     0.00474859
Iter =   2 c.s. =      0.00020604 (a.u)  rmsk=     0.00001749
Iter =   3 c.s. =      0.00020604 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00020604 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.47660741E-02
 eigenphases
  0.4766038E-02
 eigenphase sum 0.476604E-02  scattering length=  -0.00718
 eps+pi 0.314636E+01  eps+2*pi 0.628795E+01

Iter =   4 c.s. =      0.00020604 (a.u)  rmsk=     0.00000000
 End of this energy 15:23:12.080 2002/10/07 GMT -05:00
 delt cpu =    11.4  tot cpu =    13.3  tot wall =    31.6

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:23:12 CDT 2002
16.958u 2.355s 0:41.94 46.0% 0+0k 179+49io 31pf+0w
Mon Oct  7 15:23:21 CDT 2002
64.483u 10.017s 3:14.87 38.2% 0+0k 777+193io 129pf+0w
Mon Oct  7 15:23:21 CDT 2002
64.645u 10.195s 3:15.63 38.2% 0+0k 786+193io 131pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'FU'  # Scattering symmetry

**********************************************************************
ScatN - Run the electron scattering code at the energies defined by 3.0 1.0 4
**********************************************************************


**********************************************************************
ScatM - Run the electron scattering code at the energies 3. 4. 5. 6.
**********************************************************************

[1] 119680
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 3. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 3.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:23:25.851 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Compute fege potential 15:23:34.268 2002/10/07 GMT -05:00
 delt cpu =     3.5  tot cpu =     3.5  tot wall =     8.4
Mon Oct  7 15:23:34 CDT 2002
3.649u 0.588s 0:09.25 45.6% 0+0k 113+4io 7pf+0w
Mon Oct  7 15:23:34 CDT 2002
3.652u 0.603s 0:09.29 45.7% 0+0k 113+4io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:23:34.608 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =FU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    12
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:23:40.471 2002/10/07 GMT -05:00
 delt cpu =     2.0  tot cpu =     2.0  tot wall =     5.9

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =      0.00475857 (a.u)  rmsk=     0.01619816
Iter =   2 c.s. =      0.00480538 (a.u)  rmsk=     0.00007948
Iter =   3 c.s. =      0.00480538 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00480538 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.16277640E-01
 eigenphases
  0.1627620E-01
 eigenphase sum 0.162762E-01  scattering length=  -0.03467
 eps+pi 0.315787E+01  eps+2*pi 0.629946E+01

Iter =   4 c.s. =      0.00480538 (a.u)  rmsk=     0.00000000
 End of this energy 15:24:10.691 2002/10/07 GMT -05:00
 delt cpu =    12.6  tot cpu =    14.6  tot wall =    36.1

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:24:11 CDT 2002
18.409u 3.094s 0:46.95 45.7% 0+0k 204+51io 23pf+0w
[1] 118669
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 4. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 4.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:24:17.995 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Compute fege potential 15:24:26.594 2002/10/07 GMT -05:00
 delt cpu =     3.6  tot cpu =     3.6  tot wall =     8.6
Mon Oct  7 15:24:26 CDT 2002
3.673u 0.605s 0:09.37 45.5% 0+0k 110+3io 6pf+0w
Mon Oct  7 15:24:26 CDT 2002
3.676u 0.616s 0:09.41 45.4% 0+0k 110+3io 6pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:24:26.886 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =FU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    12
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:24:32.783 2002/10/07 GMT -05:00
 delt cpu =     2.0  tot cpu =     2.0  tot wall =     5.9

 Compute solution for E =    4.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.36029679E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27503341E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =      0.00496397 (a.u)  rmsk=     0.01910440
Iter =   2 c.s. =      0.00506846 (a.u)  rmsk=     0.00020009
Iter =   3 c.s. =      0.00506846 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00506846 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.19304494E-01
 eigenphases
  0.1930210E-01
 eigenphase sum 0.193021E-01  scattering length=  -0.03560
 eps+pi 0.316089E+01  eps+2*pi 0.630249E+01

Iter =   4 c.s. =      0.00506846 (a.u)  rmsk=     0.00000000
 End of this energy 15:25:03.537 2002/10/07 GMT -05:00
 delt cpu =    12.9  tot cpu =    14.9  tot wall =    36.7

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:25:04 CDT 2002
18.755u 3.111s 0:48.05 45.4% 0+0k 234+48io 38pf+0w
[1] 120152
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 5. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 5.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:25:09.421 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential 15:25:17.934 2002/10/07 GMT -05:00
 delt cpu =     3.6  tot cpu =     3.6  tot wall =     8.5
Mon Oct  7 15:25:17 CDT 2002
3.689u 0.595s 0:09.28 46.0% 0+0k 112+3io 7pf+0w
Mon Oct  7 15:25:18 CDT 2002
3.693u 0.609s 0:09.33 45.9% 0+0k 112+3io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:25:18.274 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =FU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    12
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:25:24.034 2002/10/07 GMT -05:00
 delt cpu =     2.0  tot cpu =     2.0  tot wall =     5.8

 Compute solution for E =    5.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.35201217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.25660379E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =      0.00526945 (a.u)  rmsk=     0.02200809
Iter =   2 c.s. =      0.00546155 (a.u)  rmsk=     0.00039777
Iter =   3 c.s. =      0.00546155 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00546155 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.22405859E-01
 eigenphases
  0.2240211E-01
 eigenphase sum 0.224021E-01  scattering length=  -0.03696
 eps+pi 0.316399E+01  eps+2*pi 0.630559E+01

Iter =   4 c.s. =      0.00546155 (a.u)  rmsk=     0.00000000
 End of this energy 15:25:54.864 2002/10/07 GMT -05:00
 delt cpu =    13.0  tot cpu =    15.0  tot wall =    36.6

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:25:55 CDT 2002
18.842u 3.110s 0:47.84 45.8% 0+0k 228+51io 38pf+0w
[1] 120261
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 6. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 6.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:26:00.920 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 15:26:09.472 2002/10/07 GMT -05:00
 delt cpu =     3.6  tot cpu =     3.6  tot wall =     8.6
Mon Oct  7 15:26:09 CDT 2002
3.698u 0.609s 0:09.34 45.9% 0+0k 113+3io 6pf+0w
Mon Oct  7 15:26:09 CDT 2002
3.701u 0.622s 0:09.36 46.1% 0+0k 113+3io 6pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:26:09.814 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =FU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    12
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:26:15.685 2002/10/07 GMT -05:00
 delt cpu =     2.0  tot cpu =     2.0  tot wall =     5.9

 Compute solution for E =    6.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.34302217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27385862E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      0.00567700 (a.u)  rmsk=     0.02502537
Iter =   2 c.s. =      0.00598987 (a.u)  rmsk=     0.00068080
Iter =   3 c.s. =      0.00598987 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00598987 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.25706165E-01
 eigenphases
  0.2570050E-01
 eigenphase sum 0.257005E-01  scattering length=  -0.03871
 eps+pi 0.316729E+01  eps+2*pi 0.630889E+01

Iter =   4 c.s. =      0.00598987 (a.u)  rmsk=     0.00000000
 End of this energy 15:26:43.465 2002/10/07 GMT -05:00
 delt cpu =    11.8  tot cpu =    13.8  tot wall =    33.7

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:26:43 CDT 2002
17.653u 2.837s 0:44.90 45.6% 0+0k 234+57io 37pf+0w
Mon Oct  7 15:26:50 CDT 2002
73.978u 13.210s 3:26.54 42.2% 0+0k 932+215io 150pf+0w
Mon Oct  7 15:26:50 CDT 2002
74.153u 13.409s 3:27.89 42.1% 0+0k 941+215io 152pf+0w

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 ScatContSym 'GG'  # Scattering symmetry

**********************************************************************
ScatN - Run the electron scattering code at the energies defined by 3.0 1.0 4
**********************************************************************


**********************************************************************
ScatM - Run the electron scattering code at the energies 3. 4. 5. 6.
**********************************************************************

[1] 120234
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 3. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 3.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:26:53.513 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.30000000E+01 eV (  0.11024793E+00 AU)
 Compute fege potential 15:27:01.271 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.8
Mon Oct  7 15:27:01 CDT 2002
3.504u 0.448s 0:08.43 46.7% 0+0k 112+3io 7pf+0w
Mon Oct  7 15:27:01 CDT 2002
3.507u 0.459s 0:08.46 46.6% 0+0k 112+3io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:27:01.553 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =GG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:27:06.603 2002/10/07 GMT -05:00
 delt cpu =     1.8  tot cpu =     1.8  tot wall =     5.0

 Compute solution for E =    3.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37363706E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.18365803E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       177.8764  in      6 regions
Iter =   1 c.s. =      0.00194813 (a.u)  rmsk=     0.01036339
Iter =   2 c.s. =      0.00194816 (a.u)  rmsk=     0.00000009
Iter =   3 c.s. =      0.00194816 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.10363480E-01
 eigenphases
  0.1036311E-01
 eigenphase sum 0.103631E-01  scattering length=  -0.02207
 eps+pi 0.315196E+01  eps+2*pi 0.629355E+01

Iter =   3 c.s. =      0.00194816 (a.u)  rmsk=     0.00000000
 End of this energy 15:27:26.415 2002/10/07 GMT -05:00
 delt cpu =     8.4  tot cpu =    10.3  tot wall =    24.9

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:27:26 CDT 2002
13.902u 2.181s 0:34.66 46.3% 0+0k 206+49io 23pf+0w
[1] 120269
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 4. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 4.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:27:35.071 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.40000000E+01 eV (  0.14699724E+00 AU)
 Compute fege potential 15:27:43.081 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     8.0
Mon Oct  7 15:27:43 CDT 2002
3.537u 0.472s 0:08.70 45.9% 0+0k 110+3io 6pf+0w
Mon Oct  7 15:27:43 CDT 2002
3.540u 0.484s 0:08.73 46.0% 0+0k 110+3io 6pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:27:43.316 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =GG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:27:48.466 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.2

 Compute solution for E =    4.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.36029679E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27503341E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       179.6111  in      7 regions
Iter =   1 c.s. =      0.00194121 (a.u)  rmsk=     0.01194556
Iter =   2 c.s. =      0.00194158 (a.u)  rmsk=     0.00000115
Iter =   3 c.s. =      0.00194158 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00194158 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.11946714E-01
 eigenphases
  0.1194615E-01
 eigenphase sum 0.119461E-01  scattering length=  -0.02203
 eps+pi 0.315354E+01  eps+2*pi 0.629513E+01

Iter =   4 c.s. =      0.00194158 (a.u)  rmsk=     0.00000000
 End of this energy 15:28:14.611 2002/10/07 GMT -05:00
 delt cpu =    11.3  tot cpu =    13.2  tot wall =    31.3

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:28:15 CDT 2002
16.881u 2.396s 0:41.92 45.9% 0+0k 237+48io 37pf+0w
[1] 120017
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 5. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 5.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:28:26.520 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential 15:28:34.492 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     8.0
Mon Oct  7 15:28:34 CDT 2002
3.537u 0.468s 0:08.69 45.9% 0+0k 106+3io 7pf+0w
Mon Oct  7 15:28:34 CDT 2002
3.541u 0.480s 0:08.73 46.0% 0+0k 106+3io 7pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:28:34.793 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =GG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:28:39.893 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.1

 Compute solution for E =    5.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.35201217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.25660379E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       161.9209  in      7 regions
Iter =   1 c.s. =      0.00193962 (a.u)  rmsk=     0.01335033
Iter =   2 c.s. =      0.00194091 (a.u)  rmsk=     0.00000445
Iter =   3 c.s. =      0.00194091 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00194091 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.13354774E-01
 eigenphases
  0.1335398E-01
 eigenphase sum 0.133540E-01  scattering length=  -0.02203
 eps+pi 0.315495E+01  eps+2*pi 0.629654E+01

Iter =   4 c.s. =      0.00194091 (a.u)  rmsk=     0.00000000
 End of this energy 15:29:06.269 2002/10/07 GMT -05:00
 delt cpu =    11.3  tot cpu =    13.2  tot wall =    31.5

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:29:06 CDT 2002
16.857u 2.395s 0:42.08 45.7% 0+0k 234+51io 37pf+0w
[1] 120329
[1]  + Done                   /scratch2/lucchese/tst106854/Scat.com 6. 1 >& ${JCnt}P.out

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

rm: No match.

----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

  ScatEng 1 6.

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 15:29:17.945 2002/10/07 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.60000000E+01 eV (  0.22049585E+00 AU)
 Compute fege potential 15:29:25.759 2002/10/07 GMT -05:00
 delt cpu =     3.4  tot cpu =     3.4  tot wall =     7.8
Mon Oct  7 15:29:25 CDT 2002
3.539u 0.466s 0:08.51 46.8% 0+0k 99+2io 6pf+0w
Mon Oct  7 15:29:25 CDT 2002
3.542u 0.477s 0:08.53 47.0% 0+0k 99+2io 6pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 15:29:26.029 2002/10/07 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =GG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =    8
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   16
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup 15:29:31.173 2002/10/07 GMT -05:00
 delt cpu =     1.9  tot cpu =     1.9  tot wall =     5.1

 Compute solution for E =    6.0000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.34302217E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.27385862E-16
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       148.8614  in      7 regions
Iter =   1 c.s. =      0.00194622 (a.u)  rmsk=     0.01464965
Iter =   2 c.s. =      0.00194930 (a.u)  rmsk=     0.00001160
Iter =   3 c.s. =      0.00194930 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00194930 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.14661257E-01
 eigenphases
  0.1466021E-01
 eigenphase sum 0.146602E-01  scattering length=  -0.02208
 eps+pi 0.315625E+01  eps+2*pi 0.629785E+01

Iter =   4 c.s. =      0.00194930 (a.u)  rmsk=     0.00000000
 End of this energy 15:29:57.564 2002/10/07 GMT -05:00
 delt cpu =    11.3  tot cpu =    13.2  tot wall =    31.5

**********************************************************************
Copying results to /scratch2/lucchese/tst106854/finalkmats1.kmat
**********************************************************************

Mon Oct  7 15:29:58 CDT 2002
16.855u 2.389s 0:41.92 45.8% 0+0k 225+48io 38pf+0w
Mon Oct  7 15:30:07 CDT 2002
64.778u 10.256s 3:15.56 38.3% 0+0k 931+204io 146pf+0w
Mon Oct  7 15:30:07 CDT 2002
64.938u 10.436s 3:16.34 38.3% 0+0k 940+204io 148pf+0w

----------------------------------------------------------------------
edcs - differential cross section program
----------------------------------------------------------------------

 Begining timer 15:30:08.151 2002/10/07 GMT -05:00
 Title - Elastic differential cross section N2
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
 Maximum l to use in the expansion of the DCS (lbig) =    8
 Read blms from unit (iuins) =   40
 Read k matrices from unit (iukmat) =   72
 Unit to write DCS in plot format (iuplt) =   73
 Number of angles at which to compute the DCS (nang) =  181
 Print flag (iprint) =    0
 Number of energies to compute DCS at (neng) =    4
 Energies to find in eV (enefnd) =
      3.00000000     4.00000000     5.00000000     6.00000000
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7
 Number of k matrices no found =         8
 k matrix of type       2  not found
 k matrix of type       3  not found
 k matrix of type       4  not found
 k matrix of type      14  not found
 k matrix of type      15  not found
 k matrix of type      16  not found
 k matrix of type      23  not found
 k matrix of type      24  not found


  Energy (eV)= 3.0000      Energy (ryd)=0.2204959  xk=0.4695699


 AL coefficients
        -1     0.30000000000000E+01
         0     0.53933975426752E+01
         1     0.20332157527763E+01
         2     0.15892743745073E+01
         3    -0.23726745018670E+01
         4     0.13254537842737E+01
         5    -0.30479251749871E-02
         6    -0.18666454993501E-01
         7     0.76026060582948E-02
         8     0.30660181153406E-02

For comparison
        -1        3.00000     alcoef
         0        5.39340     alcoef
         1        2.03322     alcoef
         2        1.58927     alcoef
         3       -2.37267     alcoef
         4        1.32545     alcoef
         5       -0.00305     alcoef
         6       -0.01867     alcoef
         7        0.00760     alcoef
         8        0.00307     alcoef
 Total Cross Section (Angstrom^2) =  0.1897905679E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1659413357E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.2228361211E+01
     1.0    0.2228117988E+01
     2.0    0.2227389534E+01
     3.0    0.2226179496E+01
     4.0    0.2224493917E+01
     5.0    0.2222341199E+01
     6.0    0.2219732031E+01
     7.0    0.2216679318E+01
     8.0    0.2213198080E+01
     9.0    0.2209305340E+01
    10.0    0.2205020001E+01
    11.0    0.2200362704E+01
    12.0    0.2195355676E+01
    13.0    0.2190022566E+01
    14.0    0.2184388272E+01
    15.0    0.2178478758E+01
    16.0    0.2172320867E+01
    17.0    0.2165942119E+01
    18.0    0.2159370522E+01
    19.0    0.2152634358E+01
    20.0    0.2145761989E+01
    21.0    0.2138781645E+01
    22.0    0.2131721229E+01
    23.0    0.2124608110E+01
    24.0    0.2117468932E+01
    25.0    0.2110329424E+01
    26.0    0.2103214212E+01
    27.0    0.2096146647E+01
    28.0    0.2089148633E+01
    29.0    0.2082240474E+01
    30.0    0.2075440721E+01
    31.0    0.2068766036E+01
    32.0    0.2062231069E+01
    33.0    0.2055848343E+01
    34.0    0.2049628154E+01
    35.0    0.2043578482E+01
    36.0    0.2037704920E+01
    37.0    0.2032010610E+01
    38.0    0.2026496200E+01
    39.0    0.2021159809E+01
    40.0    0.2015997005E+01
    41.0    0.2011000809E+01
    42.0    0.2006161692E+01
    43.0    0.2001467605E+01
    44.0    0.1996904014E+01
    45.0    0.1992453948E+01
    46.0    0.1988098058E+01
    47.0    0.1983814701E+01
    48.0    0.1979580019E+01
    49.0    0.1975368045E+01
    50.0    0.1971150814E+01
    51.0    0.1966898489E+01
    52.0    0.1962579496E+01
    53.0    0.1958160671E+01
    54.0    0.1953607422E+01
    55.0    0.1948883893E+01
    56.0    0.1943953148E+01
    57.0    0.1938777357E+01
    58.0    0.1933317998E+01
    59.0    0.1927536058E+01
    60.0    0.1921392255E+01
    61.0    0.1914847256E+01
    62.0    0.1907861908E+01
    63.0    0.1900397475E+01
    64.0    0.1892415879E+01
    65.0    0.1883879944E+01
    66.0    0.1874753647E+01
    67.0    0.1865002367E+01
    68.0    0.1854593142E+01
    69.0    0.1843494919E+01
    70.0    0.1831678806E+01
    71.0    0.1819118324E+01
    72.0    0.1805789651E+01
    73.0    0.1791671864E+01
    74.0    0.1776747171E+01
    75.0    0.1761001140E+01
    76.0    0.1744422914E+01
    77.0    0.1727005413E+01
    78.0    0.1708745529E+01
    79.0    0.1689644304E+01
    80.0    0.1669707087E+01
    81.0    0.1648943682E+01
    82.0    0.1627368470E+01
    83.0    0.1605000514E+01
    84.0    0.1581863639E+01
    85.0    0.1557986496E+01
    86.0    0.1533402591E+01
    87.0    0.1508150300E+01
    88.0    0.1482272847E+01
    89.0    0.1455818268E+01
    90.0    0.1428839335E+01
    91.0    0.1401393458E+01
    92.0    0.1373542564E+01
    93.0    0.1345352937E+01
    94.0    0.1316895042E+01
    95.0    0.1288243311E+01
    96.0    0.1259475913E+01
    97.0    0.1230674487E+01
    98.0    0.1201923860E+01
    99.0    0.1173311733E+01
   100.0    0.1144928350E+01
   101.0    0.1116866146E+01
   102.0    0.1089219371E+01
   103.0    0.1062083699E+01
   104.0    0.1035555824E+01
   105.0    0.1009733042E+01
   106.0    0.9847128158E+00
   107.0    0.9605923392E+00
   108.0    0.9374680893E+00
   109.0    0.9154353773E+00
   110.0    0.8945878961E+00
   111.0    0.8750172700E+00
   112.0    0.8568126070E+00
   113.0    0.8400600576E+00
   114.0    0.8248423812E+00
   115.0    0.8112385239E+00
   116.0    0.7993232090E+00
   117.0    0.7891665425E+00
   118.0    0.7808336368E+00
   119.0    0.7743842528E+00
   120.0    0.7698724647E+00
   121.0    0.7673463463E+00
   122.0    0.7668476834E+00
   123.0    0.7684117119E+00
   124.0    0.7720668833E+00
   125.0    0.7778346592E+00
   126.0    0.7857293352E+00
   127.0    0.7957578959E+00
   128.0    0.8079198997E+00
   129.0    0.8222073973E+00
   130.0    0.8386048799E+00
   131.0    0.8570892611E+00
   132.0    0.8776298905E+00
   133.0    0.9001885984E+00
   134.0    0.9247197735E+00
   135.0    0.9511704704E+00
   136.0    0.9794805484E+00
   137.0    0.1009582840E+01
   138.0    0.1041403349E+01
   139.0    0.1074861473E+01
   140.0    0.1109870260E+01
   141.0    0.1146336685E+01
   142.0    0.1184161950E+01
   143.0    0.1223241814E+01
   144.0    0.1263466939E+01
   145.0    0.1304723258E+01
   146.0    0.1346892361E+01
   147.0    0.1389851901E+01
   148.0    0.1433476014E+01
   149.0    0.1477635752E+01
   150.0    0.1522199528E+01
   151.0    0.1567033574E+01
   152.0    0.1612002407E+01
   153.0    0.1656969301E+01
   154.0    0.1701796764E+01
   155.0    0.1746347020E+01
   156.0    0.1790482494E+01
   157.0    0.1834066291E+01
   158.0    0.1876962681E+01
   159.0    0.1919037576E+01
   160.0    0.1960159001E+01
   161.0    0.2000197563E+01
   162.0    0.2039026902E+01
   163.0    0.2076524146E+01
   164.0    0.2112570338E+01
   165.0    0.2147050860E+01
   166.0    0.2179855842E+01
   167.0    0.2210880548E+01
   168.0    0.2240025748E+01
   169.0    0.2267198074E+01
   170.0    0.2292310348E+01
   171.0    0.2315281894E+01
   172.0    0.2336038823E+01
   173.0    0.2354514302E+01
   174.0    0.2370648784E+01
   175.0    0.2384390228E+01
   176.0    0.2395694278E+01
   177.0    0.2404524427E+01
   178.0    0.2410852143E+01
   179.0    0.2414656974E+01
   180.0    0.2415926620E+01
 Number of k matrices no found =         8
 k matrix of type       2  not found
 k matrix of type       3  not found
 k matrix of type       4  not found
 k matrix of type      14  not found
 k matrix of type      15  not found
 k matrix of type      16  not found
 k matrix of type      23  not found
 k matrix of type      24  not found


  Energy (eV)= 4.0000      Energy (ryd)=0.2939945  xk=0.5422126


 AL coefficients
        -1     0.40000000000000E+01
         0     0.10927992122516E+02
         1     0.54411218213941E+01
         2     0.16541315347966E+02
         3     0.20019697686346E+01
         4     0.80073637193816E+01
         5     0.37755450965729E-01
         6     0.24562037117323E-01
         7     0.72963137803148E-02
         8     0.30241627102289E-02

For comparison
        -1        4.00000     alcoef
         0       10.92799     alcoef
         1        5.44112     alcoef
         2       16.54132     alcoef
         3        2.00197     alcoef
         4        8.00736     alcoef
         5        0.03776     alcoef
         6        0.02456     alcoef
         7        0.00730     alcoef
         8        0.00302     alcoef
 Total Cross Section (Angstrom^2) =  0.3845497787E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.3207264594E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.1203910011E+02
     1.0    0.1203276615E+02
     2.0    0.1201378386E+02
     3.0    0.1198221198E+02
     4.0    0.1193814808E+02
     5.0    0.1188172821E+02
     6.0    0.1181312626E+02
     7.0    0.1173255325E+02
     8.0    0.1164025639E+02
     9.0    0.1153651804E+02
    10.0    0.1142165453E+02
    11.0    0.1129601475E+02
    12.0    0.1115997872E+02
    13.0    0.1101395594E+02
    14.0    0.1085838370E+02
    15.0    0.1069372520E+02
    16.0    0.1052046762E+02
    17.0    0.1033912012E+02
    18.0    0.1015021165E+02
    19.0    0.9954288840E+01
    20.0    0.9751913718E+01
    21.0    0.9543661414E+01
    22.0    0.9330117829E+01
    23.0    0.9111877279E+01
    24.0    0.8889540112E+01
    25.0    0.8663710330E+01
    26.0    0.8434993211E+01
    27.0    0.8203992954E+01
    28.0    0.7971310347E+01
    29.0    0.7737540476E+01
    30.0    0.7503270487E+01
    31.0    0.7269077397E+01
    32.0    0.7035525984E+01
    33.0    0.6803166744E+01
    34.0    0.6572533947E+01
    35.0    0.6344143772E+01
    36.0    0.6118492554E+01
    37.0    0.5896055138E+01
    38.0    0.5677283345E+01
    39.0    0.5462604560E+01
    40.0    0.5252420447E+01
    41.0    0.5047105797E+01
    42.0    0.4847007504E+01
    43.0    0.4652443684E+01
    44.0    0.4463702934E+01
    45.0    0.4281043732E+01
    46.0    0.4104693983E+01
    47.0    0.3934850704E+01
    48.0    0.3771679863E+01
    49.0    0.3615316350E+01
    50.0    0.3465864102E+01
    51.0    0.3323396361E+01
    52.0    0.3187956071E+01
    53.0    0.3059556414E+01
    54.0    0.2938181474E+01
    55.0    0.2823787028E+01
    56.0    0.2716301463E+01
    57.0    0.2615626806E+01
    58.0    0.2521639865E+01
    59.0    0.2434193483E+01
    60.0    0.2353117879E+01
    61.0    0.2278222092E+01
    62.0    0.2209295497E+01
    63.0    0.2146109409E+01
    64.0    0.2088418750E+01
    65.0    0.2035963771E+01
    66.0    0.1988471833E+01
    67.0    0.1945659231E+01
    68.0    0.1907233039E+01
    69.0    0.1872892995E+01
    70.0    0.1842333390E+01
    71.0    0.1815244968E+01
    72.0    0.1791316818E+01
    73.0    0.1770238259E+01
    74.0    0.1751700693E+01
    75.0    0.1735399440E+01
    76.0    0.1721035520E+01
    77.0    0.1708317391E+01
    78.0    0.1696962631E+01
    79.0    0.1686699552E+01
    80.0    0.1677268738E+01
    81.0    0.1668424507E+01
    82.0    0.1659936276E+01
    83.0    0.1651589839E+01
    84.0    0.1643188536E+01
    85.0    0.1634554321E+01
    86.0    0.1625528711E+01
    87.0    0.1615973620E+01
    88.0    0.1605772074E+01
    89.0    0.1594828793E+01
    90.0    0.1583070657E+01
    91.0    0.1570447028E+01
    92.0    0.1556929952E+01
    93.0    0.1542514221E+01
    94.0    0.1527217306E+01
    95.0    0.1511079156E+01
    96.0    0.1494161866E+01
    97.0    0.1476549218E+01
    98.0    0.1458346091E+01
    99.0    0.1439677753E+01
   100.0    0.1420689029E+01
   101.0    0.1401543357E+01
   102.0    0.1382421731E+01
   103.0    0.1363521545E+01
   104.0    0.1345055331E+01
   105.0    0.1327249410E+01
   106.0    0.1310342463E+01
   107.0    0.1294584016E+01
   108.0    0.1280232863E+01
   109.0    0.1267555427E+01
   110.0    0.1256824069E+01
   111.0    0.1248315352E+01
   112.0    0.1242308277E+01
   113.0    0.1239082490E+01
   114.0    0.1238916472E+01
   115.0    0.1242085732E+01
   116.0    0.1248860995E+01
   117.0    0.1259506408E+01
   118.0    0.1274277769E+01
   119.0    0.1293420786E+01
   120.0    0.1317169378E+01
   121.0    0.1345744029E+01
   122.0    0.1379350197E+01
   123.0    0.1418176789E+01
   124.0    0.1462394717E+01
   125.0    0.1512155533E+01
   126.0    0.1567590150E+01
   127.0    0.1628807671E+01
   128.0    0.1695894308E+01
   129.0    0.1768912416E+01
   130.0    0.1847899644E+01
   131.0    0.1932868200E+01
   132.0    0.2023804238E+01
   133.0    0.2120667378E+01
   134.0    0.2223390347E+01
   135.0    0.2331878757E+01
   136.0    0.2446011015E+01
   137.0    0.2565638367E+01
   138.0    0.2690585077E+01
   139.0    0.2820648741E+01
   140.0    0.2955600732E+01
   141.0    0.3095186780E+01
   142.0    0.3239127678E+01
   143.0    0.3387120123E+01
   144.0    0.3538837670E+01
   145.0    0.3693931811E+01
   146.0    0.3852033170E+01
   147.0    0.4012752806E+01
   148.0    0.4175683620E+01
   149.0    0.4340401857E+01
   150.0    0.4506468705E+01
   151.0    0.4673431975E+01
   152.0    0.4840827854E+01
   153.0    0.5008182731E+01
   154.0    0.5175015081E+01
   155.0    0.5340837398E+01
   156.0    0.5505158175E+01
   157.0    0.5667483912E+01
   158.0    0.5827321150E+01
   159.0    0.5984178518E+01
   160.0    0.6137568788E+01
   161.0    0.6287010916E+01
   162.0    0.6432032077E+01
   163.0    0.6572169672E+01
   164.0    0.6706973296E+01
   165.0    0.6836006669E+01
   166.0    0.6958849508E+01
   167.0    0.7075099341E+01
   168.0    0.7184373248E+01
   169.0    0.7286309518E+01
   170.0    0.7380569228E+01
   171.0    0.7466837718E+01
   172.0    0.7544825965E+01
   173.0    0.7614271850E+01
   174.0    0.7674941306E+01
   175.0    0.7726629350E+01
   176.0    0.7769160980E+01
   177.0    0.7802391947E+01
   178.0    0.7826209395E+01
   179.0    0.7840532353E+01
   180.0    0.7845312094E+01
 Number of k matrices no found =         8
 k matrix of type       2  not found
 k matrix of type       3  not found
 k matrix of type       4  not found
 k matrix of type      14  not found
 k matrix of type      15  not found
 k matrix of type      16  not found
 k matrix of type      23  not found
 k matrix of type      24  not found


  Energy (eV)= 5.0000      Energy (ryd)=0.3674931  xk=0.6062121


 AL coefficients
        -1     0.50000000000000E+01
         0     0.71287492823954E+01
         1     0.71885140898210E+01
         2     0.10499240942536E+02
         3     0.47330168152744E+01
         4     0.33608446514107E+01
         5     0.16495458696674E-02
         6     0.64973996993220E-01
         7     0.69508985296119E-02
         8     0.30407622611408E-02

For comparison
        -1        5.00000     alcoef
         0        7.12875     alcoef
         1        7.18851     alcoef
         2       10.49924     alcoef
         3        4.73302     alcoef
         4        3.36084     alcoef
         5        0.00165     alcoef
         6        0.06497     alcoef
         7        0.00695     alcoef
         8        0.00304     alcoef
 Total Cross Section (Angstrom^2) =  0.2508566009E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1665367042E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.9237296812E+01
     1.0    0.9232930960E+01
     2.0    0.9219845330E+01
     3.0    0.9198075655E+01
     4.0    0.9167681327E+01
     5.0    0.9128745149E+01
     6.0    0.9081373001E+01
     7.0    0.9025693404E+01
     8.0    0.8961856993E+01
     9.0    0.8890035906E+01
    10.0    0.8810423084E+01
    11.0    0.8723231493E+01
    12.0    0.8628693268E+01
    13.0    0.8527058780E+01
    14.0    0.8418595646E+01
    15.0    0.8303587668E+01
    16.0    0.8182333721E+01
    17.0    0.8055146586E+01
    18.0    0.7922351749E+01
    19.0    0.7784286145E+01
    20.0    0.7641296888E+01
    21.0    0.7493739964E+01
    22.0    0.7341978912E+01
    23.0    0.7186383483E+01
    24.0    0.7027328308E+01
    25.0    0.6865191549E+01
    26.0    0.6700353569E+01
    27.0    0.6533195609E+01
    28.0    0.6364098481E+01
    29.0    0.6193441286E+01
    30.0    0.6021600164E+01
    31.0    0.5848947073E+01
    32.0    0.5675848604E+01
    33.0    0.5502664848E+01
    34.0    0.5329748299E+01
    35.0    0.5157442816E+01
    36.0    0.4986082629E+01
    37.0    0.4815991413E+01
    38.0    0.4647481414E+01
    39.0    0.4480852636E+01
    40.0    0.4316392098E+01
    41.0    0.4154373150E+01
    42.0    0.3995054858E+01
    43.0    0.3838681457E+01
    44.0    0.3685481872E+01
    45.0    0.3535669308E+01
    46.0    0.3389440906E+01
    47.0    0.3246977470E+01
    48.0    0.3108443261E+01
    49.0    0.2973985862E+01
    50.0    0.2843736100E+01
    51.0    0.2717808040E+01
    52.0    0.2596299044E+01
    53.0    0.2479289887E+01
    54.0    0.2366844934E+01
    55.0    0.2259012381E+01
    56.0    0.2155824542E+01
    57.0    0.2057298199E+01
    58.0    0.1963435002E+01
    59.0    0.1874221910E+01
    60.0    0.1789631693E+01
    61.0    0.1709623462E+01
    62.0    0.1634143250E+01
    63.0    0.1563124631E+01
    64.0    0.1496489367E+01
    65.0    0.1434148095E+01
    66.0    0.1376001036E+01
    67.0    0.1321938736E+01
    68.0    0.1271842825E+01
    69.0    0.1225586798E+01
    70.0    0.1183036809E+01
    71.0    0.1144052483E+01
    72.0    0.1108487730E+01
    73.0    0.1076191573E+01
    74.0    0.1047008971E+01
    75.0    0.1020781649E+01
    76.0    0.9973489187E+00
    77.0    0.9765484910E+00
    78.0    0.9582172843E+00
    79.0    0.9421922133E+00
    80.0    0.9283109632E+00
    81.0    0.9164127441E+00
    82.0    0.9063390216E+00
    83.0    0.8979342223E+00
    84.0    0.8910464103E+00
    85.0    0.8855279329E+00
    86.0    0.8812360316E+00
    87.0    0.8780334178E+00
    88.0    0.8757888093E+00
    89.0    0.8743774270E+00
    90.0    0.8736814482E+00
    91.0    0.8735904167E+00
    92.0    0.8740016065E+00
    93.0    0.8748203392E+00
    94.0    0.8759602528E+00
    95.0    0.8773435218E+00
    96.0    0.8789010278E+00
    97.0    0.8805724803E+00
    98.0    0.8823064866E+00
    99.0    0.8840605726E+00
   100.0    0.8858011533E+00
   101.0    0.8875034540E+00
   102.0    0.8891513831E+00
   103.0    0.8907373574E+00
   104.0    0.8922620814E+00
   105.0    0.8937342812E+00
   106.0    0.8951703956E+00
   107.0    0.8965942259E+00
   108.0    0.8980365467E+00
   109.0    0.8995346786E+00
   110.0    0.9011320278E+00
   111.0    0.9028775928E+00
   112.0    0.9048254421E+00
   113.0    0.9070341654E+00
   114.0    0.9095663017E+00
   115.0    0.9124877471E+00
   116.0    0.9158671452E+00
   117.0    0.9197752645E+00
   118.0    0.9242843647E+00
   119.0    0.9294675567E+00
   120.0    0.9353981585E+00
   121.0    0.9421490520E+00
   122.0    0.9497920420E+00
   123.0    0.9583972237E+00
   124.0    0.9680323590E+00
   125.0    0.9787622681E+00
   126.0    0.9906482371E+00
   127.0    0.1003747446E+01
   128.0    0.1018112423E+01
   129.0    0.1033790520E+01
   130.0    0.1050823423E+01
   131.0    0.1069246692E+01
   132.0    0.1089089338E+01
   133.0    0.1110373436E+01
   134.0    0.1133113779E+01
   135.0    0.1157317571E+01
   136.0    0.1182984172E+01
   137.0    0.1210104877E+01
   138.0    0.1238662754E+01
   139.0    0.1268632524E+01
   140.0    0.1299980490E+01
   141.0    0.1332664519E+01
   142.0    0.1366634074E+01
   143.0    0.1401830299E+01
   144.0    0.1438186148E+01
   145.0    0.1475626574E+01
   146.0    0.1514068760E+01
   147.0    0.1553422404E+01
   148.0    0.1593590050E+01
   149.0    0.1634467465E+01
   150.0    0.1675944060E+01
   151.0    0.1717903355E+01
   152.0    0.1760223483E+01
   153.0    0.1802777733E+01
   154.0    0.1845435125E+01
   155.0    0.1888061020E+01
   156.0    0.1930517751E+01
   157.0    0.1972665293E+01
   158.0    0.2014361936E+01
   159.0    0.2055464989E+01
   160.0    0.2095831491E+01
   161.0    0.2135318934E+01
   162.0    0.2173785985E+01
   163.0    0.2211093215E+01
   164.0    0.2247103823E+01
   165.0    0.2281684345E+01
   166.0    0.2314705362E+01
   167.0    0.2346042179E+01
   168.0    0.2375575490E+01
   169.0    0.2403192018E+01
   170.0    0.2428785120E+01
   171.0    0.2452255367E+01
   172.0    0.2473511077E+01
   173.0    0.2492468818E+01
   174.0    0.2509053863E+01
   175.0    0.2523200595E+01
   176.0    0.2534852869E+01
   177.0    0.2543964322E+01
   178.0    0.2550498625E+01
   179.0    0.2554429685E+01
   180.0    0.2555741787E+01
 Number of k matrices no found =         8
 k matrix of type       2  not found
 k matrix of type       3  not found
 k matrix of type       4  not found
 k matrix of type      14  not found
 k matrix of type      15  not found
 k matrix of type      16  not found
 k matrix of type      23  not found
 k matrix of type      24  not found


  Energy (eV)= 6.0000      Energy (ryd)=0.4409917  xk=0.6640721


 AL coefficients
        -1     0.60000000000000E+01
         0     0.56613996634404E+01
         1     0.62577105636075E+01
         2     0.75119222466846E+01
         3     0.39665687098818E+01
         4     0.17831401293731E+01
         5    -0.34579089173700E-01
         6     0.59916422021561E-01
         7     0.65873235779278E-02
         8     0.30085771937117E-02

For comparison
        -1        6.00000     alcoef
         0        5.66140     alcoef
         1        6.25771     alcoef
         2        7.51192     alcoef
         3        3.96657     alcoef
         4        1.78314     alcoef
         5       -0.03458     alcoef
         6        0.05992     alcoef
         7        0.00659     alcoef
         8        0.00301     alcoef
 Total Cross Section (Angstrom^2) =  0.1992214089E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1258196597E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.7061109054E+01
     1.0    0.7058062022E+01
     2.0    0.7048928691E+01
     3.0    0.7033732335E+01
     4.0    0.7012511636E+01
     5.0    0.6985320532E+01
     6.0    0.6952227997E+01
     7.0    0.6913317766E+01
     8.0    0.6868687998E+01
     9.0    0.6818450889E+01
    10.0    0.6762732223E+01
    11.0    0.6701670877E+01
    12.0    0.6635418277E+01
    13.0    0.6564137811E+01
    14.0    0.6488004193E+01
    15.0    0.6407202799E+01
    16.0    0.6321928960E+01
    17.0    0.6232387229E+01
    18.0    0.6138790623E+01
    19.0    0.6041359834E+01
    20.0    0.5940322434E+01
    21.0    0.5835912056E+01
    22.0    0.5728367569E+01
    23.0    0.5617932246E+01
    24.0    0.5504852930E+01
    25.0    0.5389379202E+01
    26.0    0.5271762554E+01
    27.0    0.5152255567E+01
    28.0    0.5031111114E+01
    29.0    0.4908581561E+01
    30.0    0.4784917999E+01
    31.0    0.4660369496E+01
    32.0    0.4535182369E+01
    33.0    0.4409599481E+01
    34.0    0.4283859578E+01
    35.0    0.4158196639E+01
    36.0    0.4032839275E+01
    37.0    0.3908010148E+01
    38.0    0.3783925434E+01
    39.0    0.3660794317E+01
    40.0    0.3538818521E+01
    41.0    0.3418191879E+01
    42.0    0.3299099937E+01
    43.0    0.3181719600E+01
    44.0    0.3066218813E+01
    45.0    0.2952756280E+01
    46.0    0.2841481220E+01
    47.0    0.2732533162E+01
    48.0    0.2626041770E+01
    49.0    0.2522126717E+01
    50.0    0.2420897577E+01
    51.0    0.2322453767E+01
    52.0    0.2226884515E+01
    53.0    0.2134268860E+01
    54.0    0.2044675688E+01
    55.0    0.1958163794E+01
    56.0    0.1874781982E+01
    57.0    0.1794569186E+01
    58.0    0.1717554621E+01
    59.0    0.1643757964E+01
    60.0    0.1573189558E+01
    61.0    0.1505850642E+01
    62.0    0.1441733602E+01
    63.0    0.1380822251E+01
    64.0    0.1323092121E+01
    65.0    0.1268510784E+01
    66.0    0.1217038187E+01
    67.0    0.1168627006E+01
    68.0    0.1123223019E+01
    69.0    0.1080765488E+01
    70.0    0.1041187562E+01
    71.0    0.1004416691E+01
    72.0    0.9703750452E+00
    73.0    0.9389799552E+00
    74.0    0.9101443497E+00
    75.0    0.8837772066E+00
    76.0    0.8597840082E+00
    77.0    0.8380671990E+00
    78.0    0.8185266474E+00
    79.0    0.8010601068E+00
    80.0    0.7855636768E+00
    81.0    0.7719322609E+00
    82.0    0.7600600203E+00
    83.0    0.7498408220E+00
    84.0    0.7411686788E+00
    85.0    0.7339381801E+00
    86.0    0.7280449124E+00
    87.0    0.7233858659E+00
    88.0    0.7198598287E+00
    89.0    0.7173677637E+00
    90.0    0.7158131698E+00
    91.0    0.7151024230E+00
    92.0    0.7151450993E+00
    93.0    0.7158542749E+00
    94.0    0.7171468049E+00
    95.0    0.7189435785E+00
    96.0    0.7211697492E+00
    97.0    0.7237549405E+00
    98.0    0.7266334250E+00
    99.0    0.7297442769E+00
   100.0    0.7330314978E+00
   101.0    0.7364441138E+00
   102.0    0.7399362460E+00
   103.0    0.7434671527E+00
   104.0    0.7470012431E+00
   105.0    0.7505080638E+00
   106.0    0.7539622581E+00
   107.0    0.7573434974E+00
   108.0    0.7606363870E+00
   109.0    0.7638303454E+00
   110.0    0.7669194594E+00
   111.0    0.7699023142E+00
   112.0    0.7727818013E+00
   113.0    0.7755649044E+00
   114.0    0.7782624642E+00
   115.0    0.7808889253E+00
   116.0    0.7834620639E+00
   117.0    0.7860027004E+00
   118.0    0.7885343973E+00
   119.0    0.7910831443E+00
   120.0    0.7936770321E+00
   121.0    0.7963459179E+00
   122.0    0.7991210828E+00
   123.0    0.8020348848E+00
   124.0    0.8051204076E+00
   125.0    0.8084111090E+00
   126.0    0.8119404694E+00
   127.0    0.8157416438E+00
   128.0    0.8198471175E+00
   129.0    0.8242883701E+00
   130.0    0.8290955469E+00
   131.0    0.8342971424E+00
   132.0    0.8399196952E+00
   133.0    0.8459874990E+00
   134.0    0.8525223285E+00
   135.0    0.8595431846E+00
   136.0    0.8670660585E+00
   137.0    0.8751037180E+00
   138.0    0.8836655159E+00
   139.0    0.8927572226E+00
   140.0    0.9023808841E+00
   141.0    0.9125347066E+00
   142.0    0.9232129675E+00
   143.0    0.9344059554E+00
   144.0    0.9460999382E+00
   145.0    0.9582771598E+00
   146.0    0.9709158667E+00
   147.0    0.9839903632E+00
   148.0    0.9974710965E+00
   149.0    0.1011324769E+01
   150.0    0.1025514482E+01
   151.0    0.1039999902E+01
   152.0    0.1054737457E+01
   153.0    0.1069680558E+01
   154.0    0.1084779845E+01
   155.0    0.1099983451E+01
   156.0    0.1115237292E+01
   157.0    0.1130485377E+01
   158.0    0.1145670127E+01
   159.0    0.1160732716E+01
   160.0    0.1175613427E+01
   161.0    0.1190252005E+01
   162.0    0.1204588033E+01
   163.0    0.1218561303E+01
   164.0    0.1232112194E+01
   165.0    0.1245182045E+01
   166.0    0.1257713532E+01
   167.0    0.1269651032E+01
   168.0    0.1280940981E+01
   169.0    0.1291532225E+01
   170.0    0.1301376349E+01
   171.0    0.1310427996E+01
   172.0    0.1318645165E+01
   173.0    0.1325989489E+01
   174.0    0.1332426489E+01
   175.0    0.1337925803E+01
   176.0    0.1342461387E+01
   177.0    0.1346011690E+01
   178.0    0.1348559799E+01
   179.0    0.1350093553E+01
   180.0    0.1350605620E+01
 Calculation Done 15:30:09.340 2002/10/07 GMT -05:00
 delt cpu =     0.5  tot cpu =     0.5  tot wall =     1.2
Mon Oct  7 15:30:09 CDT 2002
937.813u 113.939s 40:26.76 43.3% 0+0k 4864+1643io 1078pf+0w