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
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