[CP2K:2698] Re: single point problem
alican
power... at gmail.com
Wed May 5 21:43:53 UTC 2010
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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