am i able to freeze atoms in geo opt?
alican
power... at gmail.com
Thu Apr 1 09:19:50 UTC 2010
I tried to apply the list command but it gives an error message,
probably i've written the code wrong but i really don't know how
exactly to write the LIST command in my input file. I'm sending you my
input file so that you may be able to help me with the error and show
me how exactly should i insert the command into my input file. I am
really new at the linux and other coding stuff so even if i understand
the subsections and keywords, i experience problems with writing the
exact command that is required to make the code work.
Thank you from now..
&GLOBAL
PROJECT ethanol
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 10
OPTIMIZER BFGS
&BFGS
&END
&END
&CONSTRAINT
&FIXED_ATOMS
LIST 1 2 4
&LIST
&END
&END CONSTRAINT
&END MOTION
&FORCE_EVAL
&PRINT
&FORCES
&END
&END
METHOD Quickstep
&DFT
CHARGE 0
&QS
METHOD PM6
&SE
&COULOMB
CUTOFF [angstrom] 50.0
&END
&EXCHANGE
CUTOFF [angstrom] 50.0
&END
&END
&END QS
&SCF
MAX_SCF 100
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.1
&END
&OT
LINESEARCH 3PNT
MINIMIZER CG
PRECONDITIONER NONE
&END
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 10
&END
&PRINT
&RESTART OFF
&END
&RESTART_HISTORY OFF
&END
&END
&END SCF
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 50.0 50.0 50.0
PERIODIC NONE
&END CELL
&TOPOLOGY
COORDINATE XYZ
COORD_FILE_NAME ethanol.xyz
CONNECTIVITY OFF
&END
&PRINT
&KINDS
SE_PARAMETERS
BASIS_SET
POTENTIAL
&END KINDS
&END PRINT
&END SUBSYS
&END FORCE_EVAL
More information about the CP2K-user
mailing list