/scratch2/people/lucchese/polyangd/tests/test01.job
test01 - CH4, G90 output, polarization potential
Thu Jan 25 14:59:03 CST 2001
0.065u 0.052s 0:00.12 91.6% 0+0k 0+0io 0pf+0w

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

wrkdir = tst154684
Moving to /scratch2/lucchese/tst154684

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


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

 PtGrp  'Td'   # 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   -1     # maximum m to use (-1 means use LMax)
 MMaxI  -1     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax   8.5    # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 1         # charge, formula type
   3           # number of terms in the formulas
   2.0 -1.0    # orbital occupation and coefficient for the K operators
   2.0 -1.0
   2.0 -1.0
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
  VCorr 'PZ'
  AsyPol
 0.25  # SwitchD, distance where switching function is down to 0.1
 1     # nterm, number of terms needed to define asymptotic potential
 1     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 17.50 # value of the spherical polarizability
 3     # icrtyp, flag to determine where r match is, 3 for second crossing
       # or at nearest approach
 0     # ilntyp, flag to determine what matching line is used, 0 - use
       # l = 0 radial function as matching function
 End
 ScatEng 1 0.5      # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 ScatContSym 'A1'  # Scattering symmetry
 LMaxK   3     # 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/test01.g90
          using the g90 conversion program
**********************************************************************


----------------------------------------------------------------------
g90cnv - G90 conversion program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 14:59:05 2001
 Unit which contains output from g90 (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 G90 output Thu Jan 25 14:59:05 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 14:59:05 CST 2001
0.091u 0.108s 0:00.23 82.6% 0+0k 1+2io 0pf+0w

**********************************************************************
GetBlms - Compute blms for point group Td
**********************************************************************


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

 Begining timer Thu Jan 25 14:59:05 2001
 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) =    1
 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
 A         1         1        241       1  1  1
 B1        1         2        240       1 -1 -1
 B2        1         3        240      -1  1 -1
 B3        1         4        240      -1 -1  1
 Generate blms Thu Jan 25 14:59:05 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

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

 Begining timer Thu Jan 25 14:59:05 2001
 lmax =   15
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 calculation type (calctp) = compute
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    1
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    24
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.100000E+01   0.100000E+01   0.100000E+01   0.120000E+03   0.200000E+01
   3  -0.100000E+01  -0.100000E+01   0.100000E+01   0.120000E+03   0.200000E+01
   4   0.100000E+01  -0.100000E+01  -0.100000E+01   0.120000E+03   0.200000E+01
   5  -0.100000E+01   0.100000E+01  -0.100000E+01   0.120000E+03   0.200000E+01
   6   0.100000E+01   0.100000E+01   0.100000E+01  -0.120000E+03   0.200000E+01
   7  -0.100000E+01  -0.100000E+01   0.100000E+01  -0.120000E+03   0.200000E+01
   8   0.100000E+01  -0.100000E+01  -0.100000E+01  -0.120000E+03   0.200000E+01
   9  -0.100000E+01   0.100000E+01  -0.100000E+01  -0.120000E+03   0.200000E+01
  10   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
  11   0.000000E+00   0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
  12   0.100000E+01   0.000000E+00   0.000000E+00   0.180000E+03   0.200000E+01
  13  -0.707107E+00   0.707107E+00   0.000000E+00   0.000000E+00   0.100000E+01
  14   0.707107E+00   0.000000E+00  -0.707107E+00   0.000000E+00   0.100000E+01
  15   0.000000E+00  -0.707107E+00   0.707107E+00   0.000000E+00   0.100000E+01
  16   0.000000E+00   0.707107E+00   0.707107E+00   0.000000E+00   0.100000E+01
  17  -0.707107E+00   0.000000E+00  -0.707107E+00   0.000000E+00   0.100000E+01
  18   0.707107E+00   0.707107E+00   0.000000E+00   0.000000E+00   0.100000E+01
  19   0.000000E+00   0.000000E+00   0.100000E+01   0.900000E+02   0.300000E+01
  20   0.100000E+01   0.000000E+00   0.000000E+00   0.900000E+02   0.300000E+01
  21   0.000000E+00   0.100000E+01   0.000000E+00   0.900000E+02   0.300000E+01
  22   0.000000E+00   0.000000E+00   0.100000E+01  -0.900000E+02   0.300000E+01
  23   0.100000E+01   0.000000E+00   0.000000E+00  -0.900000E+02   0.300000E+01
  24   0.000000E+00   0.100000E+01   0.000000E+00  -0.900000E+02   0.300000E+01
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
    10    11    12
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1         15       1  1  1
 A2        1         2          7       1  1  1
 E         1         3         21       1  1  1
 E         2         4         21       1  1  1
 T1        1         5         28      -1 -1  1
 T1        2         6         28      -1  1 -1
 T1        3         7         28       1 -1 -1
 T2        1         8         36      -1 -1  1
 T2        2         9         36      -1  1 -1
 T2        3        10         36       1 -1 -1
 Generate blms Thu Jan 25 14:59:15 2001
 delt cpu =     9.5  tot cpu =     9.5  tot wall =    10.0
Thu Jan 25 14:59:15 CST 2001
9.681u 0.285s 0:10.54 94.4% 0+0k 12+5io 0pf+0w

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

Thu Jan 25 14:59:16 CST 2001
0.082u 0.076s 0:00.18 83.3% 0+0k 0+0io 0pf+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) =     8.50000
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 = 0.30475E+04
    2  Center at =     2.04723  Alpha Max = 0.18731E+02

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.19094E-03     0.00611
    2    8    40    0.20367E-03     0.00774
    3    8    48    0.25799E-03     0.00980
    4    8    56    0.32678E-03     0.01242
    5    8    64    0.41392E-03     0.01573
    6    8    72    0.52430E-03     0.01992
    7    8    80    0.66412E-03     0.02524
    8    8    88    0.84122E-03     0.03197
    9    8    96    0.10655E-02     0.04049
   10    8   104    0.13497E-02     0.05129
   11    8   112    0.17096E-02     0.06496
   12    8   120    0.21655E-02     0.08229
   13    8   128    0.27430E-02     0.10423
   14    8   136    0.34744E-02     0.13203
   15    8   144    0.44009E-02     0.16724
   16    8   152    0.55745E-02     0.21183
   17    8   160    0.70610E-02     0.26832
   18    8   168    0.89440E-02     0.33987
   19   64   232    0.10990E-01     1.04322
   20   56   288    0.10990E-01     1.65864
   21    8   296    0.10168E-01     1.73999
   22    8   304    0.80388E-02     1.80430
   23    8   312    0.63561E-02     1.85515
   24    8   320    0.50257E-02     1.89535
   25    8   328    0.39737E-02     1.92714
   26    8   336    0.31420E-02     1.95228
   27    8   344    0.24843E-02     1.97215
   28   24   368    0.24355E-02     2.03060
   29    8   376    0.20778E-02     2.04723
   30   32   408    0.24355E-02     2.12516
   31    8   416    0.25979E-02     2.14595
   32    8   424    0.32907E-02     2.17227
   33    8   432    0.41682E-02     2.20562
   34    8   440    0.52797E-02     2.24786
   35    8   448    0.66877E-02     2.30136
   36    8   456    0.84710E-02     2.36913
   37    8   464    0.10730E-01     2.45497
   38    8   472    0.13591E-01     2.56370
   39   64   536    0.13657E-01     3.43772
   40   64   600    0.13657E-01     4.31175
   41   64   664    0.13657E-01     5.18577
   42   64   728    0.13657E-01     6.05980
   43   64   792    0.13657E-01     6.93382
   44   64   856    0.13657E-01     7.80785
   45   48   904    0.13657E-01     8.46337
   46    8   912    0.45790E-02     8.50000

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

 Begining timer Thu Jan 25 14:59:16 2001
Maximum scattering l (lmaxs) =   15
Maximum scattering m (mmaxs) =   15
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =   30
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 =     14
Number of regions of the same l expansion (NAngReg) =   11
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3

 Number of radial functions in full symmetry
   1 Symmetry type A1    1  Number of radial functions =     15
   2 Symmetry type A2    1  Number of radial functions =      7
   3 Symmetry type E     1  Number of radial functions =     21
   4 Symmetry type E     2  Number of radial functions =     21
   5 Symmetry type T1    1  Number of radial functions =     28
   6 Symmetry type T1    2  Number of radial functions =     28
   7 Symmetry type T1    3  Number of radial functions =     28
   8 Symmetry type T2    1  Number of radial functions =     36
   9 Symmetry type T2    2  Number of radial functions =     36
  10 Symmetry type T2    3  Number of radial functions =     36

 Number of radial functions in abelian subgroup
   1 Symmetry type A     1  Number of radial functions =    241
   2 Symmetry type B1    1  Number of radial functions =    240
   3 Symmetry type B2    1  Number of radial functions =    240
   4 Symmetry type B3    1  Number of radial functions =    240

 For analytic integrations ntheta =     32  nphi =     16
 For numerical integrations ntheti =     64 nphii =     31

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120            36
    maxlma           680           241
    maxlmh           400            64
    maxthe            58            32
    maxphi           110            16
    maxthi           112            64
    maxpii           220            31
    maxfun          2601           256
    maxfub         10201           961
 Define angular grid Thu Jan 25 14:59:21 2001
 delt cpu =     5.2  tot cpu =     5.2  tot wall =     5.0
4.954u 0.472s 0:05.75 94.2% 0+0k 4+4io 0pf+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 Thu Jan 25 14:59:21 2001

 R of maximum density
     1  A1    1 at max irg =   18  r =   0.16724
     2  A1    1 at max irg =   33  r =   1.39489
     3  T2    1 at max irg =   46  r =   2.03060
     4  T2    2 at max irg =   46  r =   2.03060
     5  T2    3 at max irg =   46  r =   2.03060

Rotation coefficients for orbital     1  grp =    1 A1    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A1    1
     2  1.0000000000

Rotation coefficients for orbital     3  grp =    3 T2    1
     3  0.9032349722    4 -0.3449378487    5  0.2553124860

Rotation coefficients for orbital     4  grp =    3 T2    2
     3  0.0539646755    4  0.6815021497    5  0.7298237004

Rotation coefficients for orbital     5  grp =    3 T2    3
     3  0.4257398252    4  0.6454244343    5 -0.6341710344
Number of orbital groups and degeneracis are         3
  1  1  3
Number of orbital groups and number of electrons when fully occupied
         3
  2  2  6
 Compute final expansions Thu Jan 25 14:59:25 2001
 delt cpu =     3.8  tot cpu =     3.8  tot wall =     4.0
Thu Jan 25 14:59:25 CST 2001
8.686u 0.645s 0:09.99 93.2% 0+0k 6+6io 0pf+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 Thu Jan 25 14:59:26 2001
 Number of r points in each I/O block (nrpibk) =  113
 Number of blocks in each function (nblks) =   10
 Number of r points in each in memory block (nrpibko) =  565
 Direct access record sizxe (real words) (nsize) = 4068
 Total scratch file size in bytes =         976320

 Normalization integral
 Sum(    1) =   0.9999936555
 Sum(    2) =   0.0000008288
 Sum(    3) =   0.0000000363
 Sum(    4) =   0.0000000011
 Sum(    5) =   0.0000000004
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000001
 Sum(    8) =   0.0000000001
 Sum(    9) =   0.0000000000
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0000000000
 Sum(   15) =   0.0000000000
 Total      =   0.9999945223
 Orbital     1 of  A1    1 symmetry
     Normalization coefficient =   1.00000274

 Normalization integral
 Sum(    1) =   0.9666628804
 Sum(    2) =   0.0256493029
 Sum(    3) =   0.0052694613
 Sum(    4) =   0.0014381250
 Sum(    5) =   0.0006436126
 Sum(    6) =   0.0000402297
 Sum(    7) =   0.0001297217
 Sum(    8) =   0.0001133110
 Sum(    9) =   0.0000185406
 Sum(   10) =   0.0000143940
 Sum(   11) =   0.0000004152
 Sum(   12) =   0.0000213078
 Sum(   13) =   0.0000069674
 Sum(   14) =   0.0000021130
 Sum(   15) =   0.0000004684
 Total      =   1.0000108510
 Orbital     2 of  A1    1 symmetry
     Normalization coefficient =   0.99999457

 Normalization integral
 Sum(    1) =   0.8941259258
 Sum(    2) =   0.0759094459
 Sum(    3) =   0.0135596543
 Sum(    4) =   0.0088757115
 Sum(    5) =   0.0046445040
 Sum(    6) =   0.0001326881
 Sum(    7) =   0.0002409940
 Sum(    8) =   0.0009859202
 Sum(    9) =   0.0003024463
 Sum(   10) =   0.0002945785
 Sum(   11) =   0.0004354028
 Sum(   12) =   0.0000355216
 Sum(   13) =   0.0000699190
 Sum(   14) =   0.0001151601
 Sum(   15) =   0.0000113038
 Sum(   16) =   0.0000027277
 Sum(   17) =   0.0000153253
 Sum(   18) =   0.0000678306
 Sum(   19) =   0.0000610937
 Sum(   20) =   0.0000031777
 Sum(   21) =   0.0000087509
 Sum(   22) =   0.0000185281
 Sum(   23) =   0.0000196349
 Sum(   24) =   0.0000012619
 Sum(   25) =   0.0000017638
 Sum(   26) =   0.0000003374
 Sum(   27) =   0.0000105293
 Sum(   28) =   0.0000039411
 Sum(   29) =   0.0000000552
 Sum(   30) =   0.0000098546
 Sum(   31) =   0.0000001603
 Sum(   32) =   0.0000040511
 Sum(   33) =   0.0000058385
 Sum(   34) =   0.0000046842
 Sum(   35) =   0.0000002376
 Sum(   36) =   0.0000000267
 Total      =   0.9999789866
 Orbital     3 of  T2    1 symmetry
     Normalization coefficient =   1.00001051
 Compute final expansions Thu Jan 25 14:59:40 2001
 delt cpu =    13.7  tot cpu =    13.7  tot wall =    14.0
Thu Jan 25 14:59:40 CST 2001
21.695u 1.414s 0:24.63 93.7% 0+0k 6+11io 0pf+0w

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


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

 Begining timer Thu Jan 25 14:59:40 2001
 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 Thu Jan 25 14:59:45 2001
 delt cpu =     4.1  tot cpu =     4.1  tot wall =     5.0
Thu Jan 25 14:59:45 CST 2001
3.842u 0.457s 0:04.55 94.2% 0+0k 0+4io 0pf+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 Thu Jan 25 14:59:45 2001
 vasymp =  0.10000000E+02 facnorm =  0.10000000E+01
 Electronic part Thu Jan 25 14:59:47 2001
 delt cpu =     2.3  tot cpu =     2.3  tot wall =     2.0
 Nuclear part Thu Jan 25 14:59:48 2001
 delt cpu =     1.3  tot cpu =     3.6  tot wall =     3.0
Thu Jan 25 14:59:49 CST 2001
7.122u 0.847s 0:08.42 94.5% 0+0k 0+7io 0pf+0w

----------------------------------------------------------------------
vcppol - VCP polarization potential program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 14:59:49 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for input of grid cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of vcppol potential (iuvcpl) =   63
 Compute vcppol potential Thu Jan 25 14:59:56 2001
 delt cpu =     6.9  tot cpu =     6.9  tot wall =     7.0
Thu Jan 25 14:59:56 CST 2001
13.372u 1.608s 0:15.77 94.9% 0+0k 0+10io 0pf+0w

----------------------------------------------------------------------
asypol - Program to match polarization potential to asymptotic form
----------------------------------------------------------------------

 Begining timer Thu Jan 25 14:59:56 2001
 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for input of grid cutoffs (iuanrd) =   62
 Unit for input of local polarization potential (iupoll) =   63
 Unit for output of total polarization potential (iupolt) =   64
 Print flag (iprnfg) =    0
Switching distance (SwitchD) =     0.25000
 Number of terms in the asymptotic polarization potential (nterm) =    1
Term =    1  At center =    1
Explicit coordinates =  0.00000000E+00  0.00000000E+00  0.00000000E+00
Type =    1
Last center is at (RCenterX) =   0.00000
 Radial matching parameter (icrtyp) =    3
 Matching line type (ilntyp) =    0
 Matching point is at r =   4.1914421858
 i =   1 l =   0 vdif =      0.00000000  pola =     -0.10049838  lfix =   6
 i =   2 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   3 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   4 l =   3 vdif =     -0.01084981  pola =      0.00000000  lfix =   5
 i =   5 l =   4 vdif =      0.00228202  pola =      0.00000000  lfix =   6
 i =   6 l =   4 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   7 l =   4 vdif =      0.00192866  pola =      0.00000000  lfix =   6
 i =   8 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =   9 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =  10 l =   6 vdif =      0.00011145  pola =      0.00000000  lfix =   8
 i =  11 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  12 l =   6 vdif =     -0.00029488  pola =      0.00000000  lfix =   8
 i =  13 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  14 l =   7 vdif =     -0.00004521  pola =      0.00000000  lfix =   9
 i =  15 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  16 l =   7 vdif =     -0.00004159  pola =      0.00000000  lfix =   9
 i =  17 l =   8 vdif =      0.00000976  pola =      0.00000000  lfix =  10
 i =  18 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  19 l =   8 vdif =      0.00000519  pola =      0.00000000  lfix =  10
 i =  20 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  21 l =   8 vdif =      0.00000791  pola =      0.00000000  lfix =  10
 i =  22 l =   9 vdif =     -0.00006123  pola =      0.00000000  lfix =  11
 i =  23 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  24 l =   9 vdif =      0.00012746  pola =      0.00000000  lfix =  11
 i =  25 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  26 l =  10 vdif =      0.00002290  pola =      0.00000000  lfix =  12
 i =  27 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  28 l =  10 vdif =     -0.00003263  pola =      0.00000000  lfix =  12
 i =  29 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  30 l =  10 vdif =     -0.00003883  pola =      0.00000000  lfix =  12
 i =  31 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  32 l =  11 vdif =     -0.00000760  pola =      0.00000000  lfix =  13
 i =  33 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i =  34 l =  11 vdif =     -0.00000524  pola =      0.00000000  lfix =  13
 i =  35 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i =  36 l =  11 vdif =     -0.00000672  pola =      0.00000000  lfix =  13
 i =  37 l =  12 vdif =      0.00000590  pola =      0.00000000  lfix =  14
 i =  38 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  39 l =  12 vdif =     -0.00000875  pola =      0.00000000  lfix =  14
 i =  40 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  41 l =  12 vdif =      0.00001943  pola =      0.00000000  lfix =  14
 i =  42 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  43 l =  12 vdif =      0.00000066  pola =      0.00000000  lfix =  14
 i =  44 l =  13 vdif =     -0.00000542  pola =      0.00000000  lfix =  15
 i =  45 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i =  46 l =  13 vdif =      0.00000538  pola =      0.00000000  lfix =  15
 i =  47 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i =  48 l =  13 vdif =      0.00000777  pola =      0.00000000  lfix =  15
 i =  49 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i =  50 l =  14 vdif =      0.00000146  pola =      0.00000000  lfix =  16
 i =  51 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  52 l =  14 vdif =     -0.00000152  pola =      0.00000000  lfix =  16
 i =  53 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  54 l =  14 vdif =     -0.00000163  pola =      0.00000000  lfix =  16
 i =  55 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  56 l =  14 vdif =     -0.00000197  pola =      0.00000000  lfix =  16
 i =  57 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  58 l =  15 vdif =     -0.00000152  pola =      0.00000000  lfix =  17
 i =  59 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i =  60 l =  15 vdif =      0.00000141  pola =      0.00000000  lfix =  17
 i =  61 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i =  62 l =  15 vdif =     -0.00000354  pola =      0.00000000  lfix =  17
 i =  63 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i =  64 l =  15 vdif =     -0.00000033  pola =      0.00000000  lfix =  17
First nonzero weight at R =        3.54698
Last point of the switching region R=        4.85801
Matching factors (BFac):
  -0.999211E-01  -0.409496E+01   0.000000E+00  -0.715779E-01  -0.887070E-01
   0.000000E+00  -0.887070E-01  -0.298510E+01   0.000000E+00  -0.552619E-01
   0.000000E+00  -0.552619E-01   0.000000E+00  -0.149383E-01   0.000000E+00
  -0.149383E-01   0.631424E-02   0.000000E+00   0.631424E-02   0.000000E+00
   0.631424E-02  -0.129091E+00   0.000000E+00  -0.129091E+00   0.000000E+00
  -0.131922E+00   0.000000E+00  -0.131922E+00   0.000000E+00  -0.131922E+00
   0.000000E+00  -0.123653E+00   0.000000E+00  -0.123653E+00   0.000000E+00
  -0.123653E+00  -0.131383E+00   0.000000E+00  -0.135984E+00   0.000000E+00
  -0.134323E+00   0.000000E+00  -0.114837E+00  -0.150043E+00   0.000000E+00
  -0.150043E+00   0.000000E+00  -0.150043E+00   0.000000E+00  -0.158556E+00
   0.000000E+00  -0.158556E+00   0.000000E+00  -0.158556E+00   0.000000E+00
  -0.158556E+00   0.000000E+00  -0.148943E+00   0.000000E+00  -0.139817E+00
   0.000000E+00  -0.144912E+00   0.000000E+00  -0.166116E+00
Total asymptotic potential is   0.17500000E+02
 Compute total polarizaiton potential Thu Jan 25 15:00:00 2001
 delt cpu =     4.3  tot cpu =     4.3  tot wall =     4.0
Thu Jan 25 15:00:00 CST 2001
Thu Jan 25 15:00:01 CST 2001
17.192u 2.169s 0:20.41 94.8% 0+0k 0+14io 0pf+0w

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


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


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

 Begining timer Thu Jan 25 15:00:01 2001
 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+00 eV (  0.18374655E-01 AU)
 Compute fege potential Thu Jan 25 15:00:09 2001
 delt cpu =     7.2  tot cpu =     7.2  tot wall =     8.0
Thu Jan 25 15:00:09 CST 2001
6.664u 0.795s 0:07.96 93.5% 0+0k 0+6io 0pf+0w
Thu Jan 25 15:00:09 CST 2001
6.668u 0.806s 0:07.97 93.6% 0+0k 0+6io 0pf+0w

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

 Begining timer Thu Jan 25 15:00:09 2001
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) =   64
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) =A1
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    3
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
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    93
Number of partial waves (np) =    15
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) =   15
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   30
 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) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup Thu Jan 25 15:00:13 2001
 delt cpu =     4.4  tot cpu =     4.4  tot wall =     4.0

 Compute solution for E =    0.5000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.96669701E-02
 i =  2  lval =   3  stpote =  0.92397515E-11
 i =  3  lval =   3  stpote =  0.12380469E-14
 i =  4  lval =   4  stpote = -0.61543423E+01
Asymptotic region to R =       185.3239  in      4 regions
Iter =   1 c.s. =      2.32598554 (a.u)  rmsk=     0.07388220
Iter =   2 c.s. =      0.49118911 (a.u)  rmsk=     0.04033043
Iter =   3 c.s. =      0.29762539 (a.u)  rmsk=     0.00753674
Iter =   4 c.s. =      0.29752698 (a.u)  rmsk=     0.00000438
Iter =   5 c.s. =      0.29752880 (a.u)  rmsk=     0.00000008
Iter =   6 c.s. =      0.29752880 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.51858219E-01 0.20632230E-02
     ROW  2
  0.20632230E-02 0.65544727E-02
 eigenphases
 -0.5188440E-01  0.6627161E-02
 eigenphase sum-0.452572E-01  scattering length=   0.23624
 eps+pi 0.309634E+01  eps+2*pi 0.623793E+01

Iter =   6 c.s. =      0.29752880 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 15:01:11 2001
 delt cpu =    54.9  tot cpu =    59.2  tot wall =    62.0
Thu Jan 25 15:01:11 CST 2001
62.336u 4.686s 1:10.86 94.5% 0+0k 24+43io 19pf+0w
Thu Jan 25 15:01:11 CST 2001
111.309u 9.384s 2:08.16 94.1% 0+0k 48+124io 19pf+0w