Print pressure to file in DFT MD calculation

Simiam Ghan simia... at gmail.com
Wed Jun 29 16:42:11 UTC 2016


Greetings,   I would like to print out the pressure of my system for each 
MD step into its own file (or into .ener  preferably).   Could I get some 
tips how to do this?  The input file below is only printing pressure to the 
main output stream, despite my use of FILENAME.   Are both of the print 
sections (boldfaced) necessary?

-Simiam
(cp2k newbie)


&GLOBAL
  PROJECT H2O
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
*STRESS_TENSOR ANALYTICAL*
  METHOD Quickstep 

  &SUBSYS                                    
    &CELL                                      
    ABC [angstrom] 12.414 12.414 12.414 
      PERIODIC XYZ           
    &END CELL

    &COORD
    UNIT angstrom
H -0.567712 -0.469646 -0.645913
H 0.626116 -0.687796 0.308193
O 0 0 0
(...)
    &END COORD

    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
     &KIND K
      BASIS_SET DZVP-MOLOPT-SR-GTH-q9
      POTENTIAL GTH-PBE-q9
    &END KIND
    &KIND Cl
      BASIS_SET DZVP-MOLOPT-GTH-q7
      POTENTIAL GTH-PBE-q7
    &END KIND

  &END SUBSYS

 &DFT

    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  GTH_POTENTIALS
    
!    SPIN_POLARIZED 
    &POISSON
       PERIODIC XYZ
    &END POISSON

    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-10   
    &END QS

    &MGRID
      CUTOFF 400                    
      NGRIDS 4     
      REL_CUTOFF 40 
    &END MGRID

    &XC
    &XC_FUNCTIONAL
&PBE
            PARAMETRIZATION ORIG
&END PBE
      &END XC_FUNCTIONAL

      &VDW_POTENTIAL

         POTENTIAL_TYPE PAIR_POTENTIAL

         &PAIR_POTENTIAL
            TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            CALCULATE_C9_TERM .TRUE.
            PARAMETER_FILE_NAME dftd3.dat
            R_CUTOFF 15.0
         &END PAIR_POTENTIAL

      &END VDW_POTENTIAL

    &END XC

    &SCF

      SCF_GUESS RESTART 
      EPS_SCF 1.0E-6 
      MAX_SCF 300 
      &OT
        PRECONDITIONER NONE
      &END OT

       &PRINT
 &RESTART ON

BACKUP_COPIES 1

        &EACH
MD 1
                &END EACH
ADD_LAST NUMERIC

 &END RESTART

       &END PRINT

    &END SCF

    &PRINT
      &E_DENSITY_CUBE

        STRIDE 1 1 1

        &EACH    
MD 99999999
        &END EACH

        ADD_LAST NUMERIC
     &END E_DENSITY_CUBE

      &PDOS
            COMPONENTS .FALSE.
            NLUMO = -1
            FILENAME dosfile
            LOG_PRINT_KEY TRUE

    &EACH
MD 99999999
    &END EACH

    ADD_LAST NUMERIC
      &END PDOS

    &END PRINT

 &END DFT
  &PRINT
    *&STRESS_TENSOR HIGH*
* &EACH*
* MD  1*
*        &END EACH*
*          ADD_LAST NUMERIC*
*          FILENAME pressure*
*          LOG_PRINT_KEY TRUE*
*    &END STRESS_TENSOR*
  &END PRINT

&END FORCE_EVAL

&MOTION

&MD
ENSEMBLE NVT
STEPS 10
TEMPERATURE 300.0 ! K
TIMESTEP 0.5 ! fs
&THERMOSTAT

REGION GLOBAL
TYPE NOSE

&NOSE
LENGTH 3
TIMECON 20.0
&END NOSE 
&END THERMOSTAT
&END MD

        &PRINT
* &STRESS HIGH*
*          &EACH*
*                 MD 1*
*                 &END EACH*
*               ADD_LAST NUMERIC*
*                  FILENAME pressure*
*         LOG_PRINT_KEY TRUE*
*     &END STRESS*
&RESTART

&EACH
      MD 1
&END EACH

ADD_LAST NUMERIC

&END RESTART

                &TRAJECTORY ON
                           ADD_LAST NUMERIC
                           FILENAME trajectory
                &END TRAJECTORY

        &END PRINT

&END MOTION

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160629/2d2f3d37/attachment.htm>


More information about the CP2K-user mailing list