[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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