[CP2K-user] CP2K NVT writes *.ener and *.xyz files, while NPT - not
i.a.ba... at gmail.com
i.a.ba... at gmail.com
Wed Mar 6 19:53:29 UTC 2019
It has solved the problem, thanks a lot!
четверг, 7 марта 2019 г., 0:02:15 UTC+5 пользователь Travis написал:
>
> I don't know how long you waited before stopping the run, but the repeated
> SCF calculations are because you use have set the stress tensor to
> NUMERICAL. Change this to ANALYTICAL.
>
> On Wednesday, March 6, 2019 at 2:43:26 PM UTC-4, i.a.... at gmail.com
> wrote:
>>
>> Hi all! I am really puzzled with the folowing situation. I want to
>> perform NPT simulation of the system, before it, I've performed NVT
>> simulation with some reasonable volume and I've got *.ener with energy and
>> temperature information file and *.xyz file with atoms trajectory. But when
>> I change a bit *.inp file for performing NPT simulation *.ener and *.xyz
>> files are not written, moreover, *.out file updates but there is no
>> information about MD steps, just SCF loop till the convergence, then
>> another SCF loop, then another and so on. Here I provide my NVT and NPT
>> inputs:
>> *NVT*
>> &GLOBAL
>> PROJECT HEA
>> RUN_TYPE MD
>> IOLEVEL LOW
>> &END GLOBAL
>>
>> &FORCE_EVAL
>> METHOD Quickstep
>> &DFT
>> UKS .TRUE.
>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>> POTENTIAL_FILE_NAME GTH_POTENTIALS
>> CHARGE 0
>> # MULTIPLICITY 1
>> &MGRID
>> CUTOFF [Ry] 250
>> &END
>> &QS
>> METHOD GPW
>> EPS_DEFAULT 1.0E-10
>> EXTRAPOLATION ASPC
>> &END
>> &POISSON
>> PERIODIC XYZ ! the default, gas phase systems should have 'NONE'
>> and a wavelet solver
>> &END
>> &PRINT
>> &E_DENSITY_CUBE OFF
>> &END E_DENSITY_CUBE
>> &MO_CUBES
>> NLUMO 4
>> NHOMO 4
>> WRITE_CUBE .FALSE.
>> &EACH
>> MD 10
>> &END
>> &END
>> &END
>> &SCF
>> SCF_GUESS RESTART
>> EPS_SCF 1.0E-4
>> MAX_SCF 100
>> ADDED_MOS 1000
>> CHOLESKY INVERSE
>> &SMEAR ON
>> METHOD FERMI_DIRAC
>> ELECTRONIC_TEMPERATURE [K] 2773
>> &END SMEAR
>> &DIAGONALIZATION
>> ALGORITHM STANDARD
>> &END DIAGONALIZATION
>> &MIXING
>> METHOD BROYDEN_MIXING
>> ALPHA 0.1
>> BETA 1.5
>> NBROYDEN 8
>> &END
>> &END SCF
>> &XC
>> &XC_FUNCTIONAL
>> &PBE
>> &END
>> &END XC_FUNCTIONAL
>> &END XC
>> &END DFT
>> &SUBSYS
>> &CELL
>> ABC [angstrom] 18.00 18.00 18.00
>> &END CELL
>> &TOPOLOGY
>> COORD_FILE_NAME HEA.xyz
>> COORD_FILE_FORMAT XYZ
>> &END
>> &KIND Ti
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q12
>> &END
>> &KIND Zr
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q12
>> &END
>> &KIND Nb
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q13
>> &END
>> &KIND Hf
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q12
>> &END
>> &KIND Ta
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q13
>> &END
>> &END SUBSYS
>> &END FORCE_EVAL
>> &MOTION
>> &GEO_OPT
>> OPTIMIZER LBFGS
>> MAX_ITER 100
>> MAX_DR [bohr] 0.003 ! adjust target as needed
>> &LBFGS
>> &END
>> &END
>> &MD
>> ENSEMBLE NVT ! sampling the canonical ensemble, accurate properties
>> might need NVE
>> TEMPERATURE [K] 2773
>> TIMESTEP [fs] 1.0
>> STEPS 1000
>> &THERMOSTAT
>> REGION MASSIVE
>> TYPE NOSE
>> &NOSE
>> &END NOSE
>> &END THERMOSTAT
>> &END
>> &PRINT
>> &TRAJECTORY
>> &EACH
>> MD 1
>> &END EACH
>> &END TRAJECTORY
>> &VELOCITIES OFF
>> &END VELOCITIES
>> &FORCES OFF
>> &END FORCES
>> &RESTART_HISTORY
>> &EACH
>> MD 1000
>> &END EACH
>> &END RESTART_HISTORY
>> &RESTART
>> BACKUP_COPIES 3
>> &EACH
>> MD 1
>> &END EACH
>> &END RESTART
>> &END PRINT
>> &END
>> &EXT_RESTART
>> RESTART_FILE_NAME HEA-1.restart
>> &END
>> *NPT*
>> &GLOBAL
>> PROJECT HEA
>> RUN_TYPE MD
>> IOLEVEL LOW
>> &END GLOBAL
>>
>> &FORCE_EVAL
>> METHOD Quickstep
>> STRESS_TENSOR NUMERICAL
>> &DFT
>> UKS .TRUE.
>> BASIS_SET_FILE_NAME BASIS_MOLOPT
>> POTENTIAL_FILE_NAME GTH_POTENTIALS
>> CHARGE 0
>> # MULTIPLICITY 1
>> &MGRID
>> CUTOFF [Ry] 500
>> &END
>> &QS
>> METHOD GPW
>> EPS_DEFAULT 1.0E-10
>> EXTRAPOLATION ASPC
>> &END
>> &POISSON
>> PERIODIC XYZ ! the default, gas phase systems should have 'NONE'
>> and a wavelet solver
>> &END
>> &PRINT
>> &E_DENSITY_CUBE OFF
>> &END E_DENSITY_CUBE
>> &MO_CUBES
>> NLUMO 4
>> NHOMO 4
>> WRITE_CUBE .FALSE.
>> &EACH
>> MD 10
>> &END
>> &END
>> &END
>> &SCF
>> SCF_GUESS RESTART
>> EPS_SCF 1.0E-4
>> MAX_SCF 100
>> ADDED_MOS 1000
>> CHOLESKY INVERSE
>> &SMEAR ON
>> METHOD FERMI_DIRAC
>> ELECTRONIC_TEMPERATURE [K] 2773
>> &END SMEAR
>> &DIAGONALIZATION
>> ALGORITHM STANDARD
>> &END DIAGONALIZATION
>> &MIXING
>> METHOD BROYDEN_MIXING
>> ALPHA 0.1
>> BETA 1.5
>> NBROYDEN 8
>> &END
>> &END SCF
>> &XC
>> &XC_FUNCTIONAL
>> &PBE
>> &END
>> &END XC_FUNCTIONAL
>> &END XC
>> &END DFT
>> &SUBSYS
>> &CELL
>> ABC [angstrom] 18.00 18.00 18.00
>> &END CELL
>> &TOPOLOGY
>> COORD_FILE_NAME HEA.xyz
>> COORD_FILE_FORMAT XYZ
>> &END
>> &KIND Ti
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q12
>> &END
>> &KIND Zr
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q12
>> &END
>> &KIND Nb
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q13
>> &END
>> &KIND Hf
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q12
>> &END
>> &KIND Ta
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q13
>> &END
>> &END SUBSYS
>> &END FORCE_EVAL
>> &MOTION
>> &GEO_OPT
>> OPTIMIZER LBFGS
>> MAX_ITER 100
>> MAX_DR [bohr] 0.003 ! adjust target as needed
>> &LBFGS
>> &END
>> &END
>> &MD
>> ENSEMBLE NPT_I
>> TEMPERATURE [K] 2773
>> TIMESTEP [fs] 1.0
>> STEPS 1000
>> &THERMOSTAT
>> TYPE NOSE
>> &NOSE
>> TIMECON 1000
>> &END NOSE
>> &END THERMOSTAT
>> &BAROSTAT
>> PRESSURE 1.00
>> TIMECON 1000
>> &END BAROSTAT
>> &END MD
>> &PRINT
>> &CELL
>> &EACH
>> MD 1
>> &END EACH
>> &END CELL
>> &TRAJECTORY
>> &EACH
>> MD 1
>> &END EACH
>> &END TRAJECTORY
>> &RESTART
>> &EACH
>> MD 5
>> &END EACH
>> &END RESTART
>> &END PRINT
>> &END
>> #&EXT_RESTART
>> # RESTART_FILE_NAME HEA-1.restart
>> #&END
>> Thank you!
>>
>
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