[CPMD-list] problem with geometry optimisation

Emmanuel Baribefe Naziga baribefe at gmail.com
Fri Apr 20 13:13:14 CEST 2007


Dear  CPMD users,

I am trying to do a geometry optimisation of cisplatin and for some
reason it is not converging, instead CPMD sees two molecules instead
of one. My input file is

&INFO
Gas phase: geometry optimisation of cisplatin
&END

&CPMD
  OPTIMIZE GEOMETRY XYZ
  CONVERGENCE ORBITALS
  1.0d-7
  CONVERGENCE GEOMETRY
  3.0d-4
  MAXSTEP
  2000
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  0
  CELL
  15. 1. 1. 0. 0. 0.
  CUTOFF
  70.0
&END

&ATOMS

*H_MT_BLYP
   LMAX=S
   6
   2.354418516159      0.019093690440     -0.064243108034
   1.411824822426     -1.303389430046     -0.234962448478
   1.443768382072     -0.502316892147      1.187707781792
  -1.643410801888     -1.234962463379     -0.349684238434
  -2.232093095779     -0.069135926664      0.630641579628
  -0.998527586460     -1.013527393341      1.133388400078

*Cl_MT_BLYP.psp KLEINMAN-BYLANDER
   LMAX=P
   2
  -1.733747005463      2.059042453766     -1.119829893112
   1.383087396622      2.222492933273     -1.282287359238

*N_MT_BLYP KLEINMAN-BYLANDER
   LMAX=P
   2
   1.485479116440     -0.403016984463      0.193374127150
  -1.406602025032     -0.555594444275      0.344115614891

*PT_MT_GIA_BLYP KLEINMAN-BYLANDER
   LMAX=P
   1
   -0.064197830856      0.781314134598     -0.438224017620
&END

&DFT
 NEWCODE
 FUNCTIONAL BLYP
 GC-CUTOFF
 0.1E-05

I am using version 3.12 of CPMD. Any suggestions will be appreciated.
Thanks.

Emmanuel.


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