Subject: CCL:PBC calculation fails to complete with g03

From: Matthias Gottschalk <gottschalk=at=gfz-potsdam.de>
Date: Thu, 22 May 2003 11:18:54 +0200

Hello,
I try to to make a simple PBC calculation for diamond, but the job 
fails to complete. Because documentation in respect to the new PBC 
feature in g03 seems to be very scarce, I can not figure out what I am 
doing wrong.

The com file looks like this:

%chk=output
%mem=512MB
%nproc=1
# rhf/6-31g(d) test

Diamond

0 1
  C                  0.44500000    0.44500000    0.44500000
  C                  1.33500000    1.33500000    1.33500000
  C                  0.44500000    2.22500000    2.22500000
  C                  3.11500000    1.33500000    3.11500000
  C                  2.22500000    0.44500000    2.22500000
  C                  1.33500000    3.11500000    3.11500000
  C                  2.22500000    2.22500000    0.44500000
  C                  3.11500000    3.11500000    1.33500000
  Tv                 3.56000000    0.00000000    0.00000000
  Tv                 0.00000000    3.56000000    0.00000000
  Tv                 0.00000000    0.00000000    3.56000000

The log file is essentially this (possible clues are bold):

******************************************
  Gaussian 03:  MacOSX-G03RevB.03 4-May-2003
                 22-May-2003
  ******************************************
  %chk=output
  %mem=512MB
  %nproc=1
  Will use up to    1 processors via shared memory.
  --------------------------
  # rhf/6-31g(d) scf=qc test
  --------------------------
  1/38=1/1;
  2/17=6,18=5,40=1/2;
  3/5=1,6=6,7=1,11=1,16=1,25=1,30=1/1,2,3;
  4/7=1/1;
  5/5=2,8=3,32=1,38=5/8;
  6/7=2,8=2,9=2,10=2,28=1/1;
  99/5=1,9=1/99;
  -------
  Diamond
  -------
  Symbolic Z-matrix:
  Charge =  0 Multiplicity = 1
  C                     0.445     0.445     0.445
  C                     1.335     1.335     1.335
  C                     0.445     2.225     2.225
  C                     3.115     1.335     3.115
  C                     2.225     0.445     2.225
  C                     1.335     3.115     3.115
  C                     2.225     2.225     0.445
  C                     3.115     3.115     1.335
  Tv                    3.56      0.        0.
  Tv                    0.        3.56      0.
  Tv                    0.        0.        3.56

                            Before rotation:
  ---------------------------------------------------------------------
  Center     Atomic     Atomic              Coordinates (Angstroms)
  Number     Number      Type              X           Y           Z
  ---------------------------------------------------------------------
     1          6             0         .445000     .445000     .445000
     2          6             0        1.335000    1.335000    1.335000
     3          6             0         .445000    2.225000    2.225000
     4          6             0        3.115000    1.335000    3.115000
     5          6             0        2.225000     .445000    2.225000
     6          6             0        1.335000    3.115000    3.115000
     7          6             0        2.225000    2.225000     .445000
     8          6             0        3.115000    3.115000    1.335000
     9         -2             0        3.560000     .000000     .000000
    10         -2             0         .000000    3.560000     .000000
    11         -2             0         .000000     .000000    3.560000
  ---------------------------------------------------------------------
  Lengths of translation vectors:      3.560000    3.560000    3.560000
   Angles of translation vectors:     90.000000   90.000000   90.000000
  ---------------------------------------------------------------------
                           Input orientation:
  ---------------------------------------------------------------------
  Center     Atomic     Atomic              Coordinates (Angstroms)
  Number     Number      Type              X           Y           Z
  ---------------------------------------------------------------------
     1          6             0       -1.335000   -1.335000   -1.335000
     2          6             0        -.445000    -.445000    -.445000
     3          6             0       -1.335000     .445000     .445000
     4          6             0        1.335000    -.445000    1.335000
     5          6             0         .445000   -1.335000     .445000
     6          6             0        -.445000    1.335000    1.335000
     7          6             0         .445000     .445000   -1.335000
     8          6             0        1.335000    1.335000    -.445000
     9         -2             0        3.560000     .000000     .000000
    10         -2             0         .000000    3.560000     .000000
    11         -2             0         .000000     .000000    3.560000
  ---------------------------------------------------------------------
  Lengths of translation vectors:      3.560000    3.560000    3.560000
   Angles of translation vectors:     90.000000   90.000000   90.000000
  ---------------------------------------------------------------------
                     Distance matrix (angstroms):
                     1          2          3          4          5
      1  C     .000000
      2  C    1.541525    .000000
      3  C    2.517300   1.541525    .000000
      4  C    3.879420   2.517300   2.951796    .000000
      5  C    2.517300   1.541525   2.517300   1.541525    .000000
      6  C    3.879420   2.517300   1.541525   2.517300   2.951796
      7  C    2.517300   1.541525   2.517300   2.951796   2.517300
      8  C    3.879420   2.517300   2.951796   2.517300   2.951796
      9  TV   5.246473   4.054143   4.935289   2.632656   3.418110
     10  TV   5.246473   4.054143   3.418110   4.427694   4.935289
     11  TV   5.246473   4.054143   3.418110   2.632656   3.418110
                     6          7          8          9         10
      6  C     .000000
      7  C    2.951796    .000000
      8  C    2.517300   1.541525    .000000
      9  TV   4.427694   3.418110   2.632656    .000000
     10  TV   2.632656   3.418110   2.632656   5.034600    .000000
     11  TV   2.632656   4.935289   4.427694   5.034600   5.034600
                    11
     11  TV    .000000
  Symmetry turned off:
  Cannot cope with ghost atoms or with translation vectors.
  Stoichiometry    C8
  Framework group  C1[X(C8)]
  Deg. of freedom    18
  Full point group                 C1      NOp   1
  Standard basis: 6-31G(d) (6D, 7F)
  Integral buffers will be    262144 words long.
  Raffenetti 1 integral format.
  Two-electron integral symmetry is turned off.
    120 basis functions,   224 primitive gaussians,   120 cartesian 
basis functions
     24 alpha electrons       24 beta electrons
        nuclear repulsion energy       230.7751807790 Hartrees.
  NAtoms=    8 NActive=    8 NUniq=    8 SFac= 1.00E+00 NAtFMM=   60 
Big=F
  FOutLm=  100.00.
  Periodicity:                           1               1               
1
  Max integer dimensions:               15              15              
15
    PBC vector 1 X=     6.7274 Y=     .0000 Z=     .0000
    PBC vector 2 X=      .0000 Y=    6.7274 Z=     .0000
    PBC vector 3 X=      .0000 Y=     .0000 Z=    6.7274
   Recp vector 1 X=      .1486 Y=     .0000 Z=     .0000
   Recp vector 2 X=      .0000 Y=     .1486 Z=     .0000
   Recp vector 3 X=      .0000 Y=     .0000 Z=     .1486
  Generated k point mesh (from -Pi to Pi):
  K space mesh: X=      34 Y=      34 Z=      34
  A half-cell shift: 1
  Using k point mesh (from -Pi to Pi):
  K space mesh: X=      34 Y=      34 Z=      34
  A half-cell shift: 1
  CountK=T Total number of k points:       0
  CountK=T Total number of k points:   19652
  STVDrv-2 allocation failure:  iend,mxcore= 269166433  67108864
  Error termination via Lnk1e in /Applications/g03/l302.exe at Thu May 
22 10:55:26 2003.
  Job cpu time:  0 days  0 hours  1 minutes 30.3 seconds.
  File lengths (MBytes):  RWF=      7 Int=      0 D2E=      0 Chk=      
7 Scr=      1

Can anybody help me?

Sincerely

Matthias

-- 

PD Dr. Matthias Gottschalk
GeoForschungsZentrum
Projektbereich 4.1
Telegrafenberg
14473 Potsdam
Germany

tel/fax  +49 (0) 331 288-1418/1402