Remove fixed_atoms after few steps during optimization

[Sandeep Kumar Reddy]

Dear all,
               I have a problem in restarting the optimization job. For
illustrating this, i have taken simple input file which runs faster (within
a minute).
Initially, geometry optimization is performed by fixing atomic positions
of  few atoms and then, do optimization with no constraints.
For restarting the job, i have set the following keywords as follows :

 %MOTION%CONSTRINTS to OFF and    %EXT_RESTART%RESTART_CONSTRAINT  F,

But, still atoms are under constraint. Am i doing anything wrong in
restarting the job ?

(Files are enclosed if you want to re-run the job)


I have fixed the position of atom 1.


&GLOBAL
  PROJECT H2O-fixed
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&EXT_RESTART
    RESTART_FILE_NAME  H2O-fixed-1.restart
*    RESTART_CONSTRAINT F*
&END EXT_RESTART


&MOTION
  &GEO_OPT
    RMS_FORCE  1.0D-6
    MAX_ITER   4
  &END
  &CONSTRAINT *OFF *
    &FIXED_ATOMS
      LIST 1
    &END FIXED_ATOMS
  &END CONSTRAINT
  &PRINT
    &STRUCTURE_DATA
      POSITION 1
      POSITION 2
      POSITION 3
    &END STRUCTURE_DATA
  &END PRINT
&END MOTION
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-8
      EXTRAPOLATION use_prev_p
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
    &END CELL
    &COORD
    O   0.000000    0.000000   -0.065587
    H   0.000000   -0.757136    0.520545
    H   0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET DZV-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
    &PRINT
      &STRUCTURE_DATA
        POSITION 1
        POSITION 2
        POSITION 3
        DISTANCE 1 2
        DISTANCE 1 3
        ANGLE 2 1 3
      &END STRUCTURE_DATA
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL




H2O-fixed-pos-1.xyz file :

*With constraint :*

       3
 i =        1, E =       -17.1523810980
  O         0.0000000000        0.0000000000       -0.0655870000
  H         0.0000000011       -0.7636945745        0.5251374879
  H         0.0000000009        0.7636945752        0.5251374874
       3
 i =        1, E =       -17.1523810980
  O         0.0000000000        0.0000000000       -0.0655870000
  H         0.0000000011       -0.7636945745        0.5251374879
  H         0.0000000009        0.7636945752        0.5251374874
       3
 i =        2, E =       -17.1524730195
  O         0.0000000000        0.0000000000       -0.0655870000
  H         0.0000000032       -0.7691426930        0.5290280193
  H         0.0000000025        0.7691426947        0.5290280176



*After removing constraint :*

      3
 i =        3, E =       -17.1524733267
  O         0.0000000000        0.0000000000       -0.0655870000
  H         0.0000000044       -0.7692971251        0.5292081412
  H         0.0000000034        0.7692971274        0.5292081389
       3
 i =        4, E =       -17.1524734666
  O         0.0000000000        0.0000000000       -0.0655870000
  H         0.0000000071       -0.7694391730        0.5294545586
  H         0.0000000055        0.7694391765        0.5294545548


Thanks in advance for your suggestions.


Regards,
Sandeep
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