am i able to freeze atoms in geo opt?

alican power... at gmail.com
Thu Apr 1 11:19:50 CEST 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



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