[CP2K:2698] Re: single point problem

[alican]

Hello again..

The problem still exists on two cases.

1) The program claims my molecule to have odd number of electrons, so
that I have to use LSD command, which actually ruins the job for me.
Why does cp2k claim my molecule to have odd number of electrons,
whereas no such problem exists in any other programs?

Again, my molecule is http://www.2shared.com/file/a81wGuji/dene.html
.

2) Even if it has odd number of electrons, why the job is not working
properly? Unlike other problems I encounter, program just stops at
the

 2D_MC| Monte Carlo annealing to optimize the distribution_2d
 2D_MC| Number of
moves                                                   400000
 2D_MC| Number of annealing
cycles                                            10
 2D_MC| Number of reduction steps per
cycle                                    5
 2D_MC| Reduction factor per step
0.8000000000
 2D_MC| Termination tolerance
0.0200000000
 2D_MC| Maximum temperature
0.5000000000
 2D_MC| Swap probability
0.9000000000
 2D_MC| Number of processor
rows                                               1
 2D_MC| Number of processor
cols                                               1
 2D_MC| Number of
elements                                                  5481
 2D_MC| What do we minimize
SMALLEST MAXIMUM
 2D_MC| Cost of optimal
distribution                                    95326371
 2D_MC| Cost of found
distribution                                      95326371
 2D_MC| Difference in
percent                                                  0

stage and gives no error to trace anyway. The same script without LSD
command works properly for many other calculations but I think I
unfortunately could not understand its usage, how to do so and why to
do so.. I would be very happy if you could help me. My script is

&GLOBAL
 PROJECT dene
 RUN_TYPE ENERGY
 PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
 METHOD Quickstep
 &DFT
  LSD
   &MGRID
     CUTOFF 158
   &END MGRID
   &QS
     METHOD PM3
       &SE
       &COULOMB
         CUTOFF [angstrom]  50.0
       &END
       &EXCHANGE
         CUTOFF [angstrom]  50.0
       &END
     &END
   &END QS
   &SCF
     SCF_GUESS ATOMIC
   &END SCF
 &END DFT
 &SUBSYS
   &CELL
     ABC 50 50 50
   &END CELL
   &TOPOLOGY
     COORDINATE PDB
     COORD_FILE_NAME dene.pdb
     CONNECTIVITY OFF
   &END
 &END SUBSYS
&END FORCE_EVAL

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