[CP2K:9643] ANNEALING for a VARIABLE CELL

[Krack Matthias (PSI)]

Hi Tommaso

It seems that you forgot to comment the &END of the commented &THERMOSTAT section above the &ENERGY section which prematurely ends your &MD section.

Best regards

Matthias

Am 07.11.2017 um 19:07 schrieb "tfran... at gmail.com<mailto:tfran... at gmail.com>" <tfran... at gmail.com<mailto:tfran... at gmail.com>>:

Dear all,
I'd like to ask help for properly setting the annealing calculation of my molecular crystal. The ultimate goal would be description of the cell dynamic from a high temperature monoclinic phase to low temperature triclinic one. I would like to test both heating and cooling procedures, with the intent to identify the collective variables to later use in a metadynamic calculation.

So, as I set the input (heating mode) following the few examples reported, the calculation crashes saying that in the &PRINT section the &ENERGY block is not recognized. Can you kindly help me fix the problem or tell me I should avoid to put in the input file?

Here the input:

 &GLOBAL
   PRINT_LEVEL  MEDIUM
   PROJECT_NAME ANN
   RUN_TYPE  MD
   WALLTIME 23:00:00
 &END GLOBAL

 &MOTION
    &MD
    ENSEMBLE NVT
    STEPS  2000
    TIMESTEP 1.00
    TEMPERATURE 180.0
    COMVEL_TOL 1.0E-8
    ANNEALING_CELL 0.5
#    &THERMOSTAT
#      TYPE CSVR
#      &CSVR
#        TIMECON 50
#      &END CSVR
    &END
    &PRINT
      &ENERGY
        FILENAME =md.ener
        &EACH
          MD 1
        &END EACH
      &END ENERGY
      &PROGRAM_RUN_INFO
        &EACH
          MD 1
        &END EACH
      &END PROGRAM_RUN_INFO
    &END PRINT
  &END MD
  &PRINT
    &TRAJECTORY
      FILENAME =md.xyz<http://md.xyz>
        &EACH
          MD 1
        &END EACH
    &END TRAJECTORY
    &RESTART
      FILENAME =md.restart
      BACKUP_COPIES 0
     &EACH
        MD 10
      &END EACH
    &END RESTART
    &RESTART_HISTORY
      &EACH
        MD 10
      &END EACH
    &END RESTART_HISTORY
  &END PRINT
 &END MOTION

 &FORCE_EVAL
   METHOD  QS
   &DFT
     BASIS_SET_FILE_NAME BASIS_SET
     POTENTIAL_FILE_NAME POTENTIAL
     UKS  T
     MULTIPLICITY  1
     &SCF
       MAX_SCF  500
       EPS_SCF     9.9999999999999995E-07
       SCF_GUESS  ATOMIC
       &OT  T
         ALGORITHM  IRAC
         MINIMIZER  DIIS
         PRECONDITIONER  FULL_KINETIC
       &END OT
       &OUTER_SCF  T
         EPS_SCF     9.9999999999999995E-07
         MAX_SCF  10
       &END OUTER_SCF
     &END SCF
     &QS
       EPS_DEFAULT     1.0000000000000000E-10
       EXTRAPOLATION  ASPC
       EXTRAPOLATION_ORDER  4
     &END QS
     &MGRID
       NGRIDS  5
       CUTOFF     6.0000000000000000E+02
       REL_CUTOFF     6.0000000000000000E+01
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL  NO_SHORTCUT
         &PBE  T
         &END PBE
       &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE  DFTD3(BJ)
           PARAMETER_FILE_NAME ./dftd3.dat
           REFERENCE_FUNCTIONAL PBE
           CALCULATE_C9_TERM  T
           REFERENCE_C9_TERM  T
           VERBOSE_OUTPUT  T
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
   &END DFT
   &SUBSYS
     &CELL
       A     2.0731000000000002E+01    0.0000000000000000E+00    0.0000000000000000E+00
       B     1.6600000000000000E-03    1.4442399999999999E+01    0.0000000000000000E+00
       C    -4.6196099999999998E+00   -6.6000000000000000E-04    1.4826380000000004E+01
       PERIODIC  XYZ
       MULTIPLE_UNIT_CELL  1 1 1
     &END CELL
     &COORD
 S    7.622173    0.787062    2.602696
 S   10.024760   16.523216   11.155081
 S    6.768842   -0.348410    9.481586
 S   10.878093   17.658689    4.276192
 S    9.76797 ....

....
     &KIND N2
       BASIS_SET TZV2P-MOLOPT-GTH
       ELEMENT N
       POTENTIAL GTH-PBE-q5
       &POTENTIAL
2 3
0.2837905100000000E+00 2 -0.1241522559000000E+02  0.1868095920000000E+01
2
0.2554050000000000E+00 1  0.1363026257000000E+02
0.2454945300000000E+00 0
       &END POTENTIAL
       &BS  T
         &ALPHA
           NEL  -2
           L  1
           N  2
         &END ALPHA
         &BETA
           NEL  2
           L  1
           N  2
         &END BETA
       &END BS
     &END KIND
     &TOPOLOGY
       NUMBER_OF_ATOMS  256
       MULTIPLE_UNIT_CELL  1 1 1
     &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL





Thanks in advance for the help!!!
All the Best,
Tommaso

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