[CPMD-list] Atoms are very close?

[Erik Santiso]

Hi,

I'm trying to do a cell optimization on a carbon surface. If I run the
geometry optimization only, the program runs fine. However, when I add
STEEPEST DESCENT CELL, I get this error:

 ATOM TYPE=           1  NUM=           1   9.39855555274434
   8.13938721314203        15.0000000000000
 ATOM TYPE=           1  NUM=           2   10.7412063475464
   10.4649264196224        15.0000000000000


 PROGRAM STOPS IN SUBROUTINE  SETSYS| ATOMS ARE VERY CLOSE

Even accounting for the PBC in x and y, the atoms are not really very
close (the distance is roughly a C=C bond distance), unless cpmd is
somehow changing the cell parameters I'm defining. Am I doing something
wrong? The input I'm using is:

&CPMD

 OPTIMIZE GEOMETRY
 MEMORY BIG
 STEEPEST DESCENT CELL
 CONVERGENCE CELL
  0.01

&END

&SYSTEM
 POISSON SOLVER MORTENSEN
 SURFACE
 SYMMETRY
  8
 CELL ABSOLUTE
  24.1677142816811 18.6043136308668 30.0 0.0 0.0 0.0
 CUTOFF
  35

&END

&ATOMS

*C_BLYP_wcc.uspp FORMATTED NEWF NLCC
 LMAX=P
 48
  1.889726625715786E-002  1.889726625715786E-002  0.000000000000000E+000
   1.36154806105919        2.34443647273750       0.000000000000000E+000
   1.36154806105919       -2.30664193946729       0.000000000000000E+000
  -2.66640432221306       1.889726625715786E-002  0.000000000000000E+000
  1.889724868269989E-002   4.66997567883990       0.000000000000000E+000
   4.04684964990735        2.34443647273750       0.000000000000000E+000
   4.04684964990735       -2.30664193946729       0.000000000000000E+000
  1.889724868269989E-002  -4.63218114556969       0.000000000000000E+000
  -4.00905511663714        2.34443647273750       0.000000000000000E+000
  -4.00905511663714       -2.30664193946729       0.000000000000000E+000
   1.36154806105919        6.99551488494229       0.000000000000000E+000
  -2.66640432221306        4.66997567883990       0.000000000000000E+000
   5.38950044433143        4.66997567883990       0.000000000000000E+000
   5.38950044433143       1.889724868269989E-002  0.000000000000000E+000
   5.38950044433143       -4.63218114556969       0.000000000000000E+000
  -2.66640432221306       -4.63218114556969       0.000000000000000E+000
   1.36154806105919       -6.95772035167209       0.000000000000000E+000
  -6.69435670548531        2.34443647273750       0.000000000000000E+000
  -6.69435670548531       -2.30664193946729       0.000000000000000E+000
  1.889724868269989E-002   9.32105409104469       0.000000000000000E+000
   4.04684964990735        6.99551488494229       0.000000000000000E+000
  -4.00905511663714        6.99551488494229       0.000000000000000E+000
   8.07480203317959        4.66997567883990       0.000000000000000E+000
   8.07480203317959       1.889724868269989E-002  0.000000000000000E+000
   8.07480203317959       -4.63218114556969       0.000000000000000E+000
   4.04684964990735       -6.95772035167209       0.000000000000000E+000
  -4.00905511663714       -6.95772035167209       0.000000000000000E+000
  -8.03700749990939        4.66997567883990       0.000000000000000E+000
  -8.03700749990939       1.889724868269989E-002  0.000000000000000E+000
  -8.03700749990939       -4.63218114556969       0.000000000000000E+000
  -2.66640432221306        9.32105409104469       0.000000000000000E+000
   5.38950044433143        9.32105409104469       0.000000000000000E+000
  -6.69435670548531        6.99551488494229       0.000000000000000E+000
   9.41745282760368        6.99551488494229       0.000000000000000E+000
   9.41745282760368        2.34443647273750       0.000000000000000E+000
   9.41745282760368       -2.30664193946729       0.000000000000000E+000
   9.41745282760368       -6.95772035167209       0.000000000000000E+000
  -6.69435670548531       -6.95772035167209       0.000000000000000E+000
   8.07480203317959        9.32105409104469       0.000000000000000E+000
   12.1027544164518        6.99551488494229       0.000000000000000E+000
   12.1027544164518        2.34443647273750       0.000000000000000E+000
   12.1027544164518       -2.30664193946729       0.000000000000000E+000
   12.1027544164518       -6.95772035167209       0.000000000000000E+000
  -8.03700749990939        9.32105409104469       0.000000000000000E+000
   13.4454052108759       -4.63218114556969       0.000000000000000E+000
   13.4454052108759       1.889726663510319E-002  0.000000000000000E+000
   13.4454052108759        4.66997567883990       0.000000000000000E+000
   13.4454052108759        9.32105409104469       0.000000000000000E+000

&END

&DFT

  FUNCTIONAL BLYP
  GC-CUTOFF
   5.D-5

&END

Any help would be greatly appreciated. Thanks!

Erik.

-------------------------------------
Vir prudens non contra ventum mingit.