[CP2K-user] CP2K NVT writes *.ener and *.xyz files, while NPT - not

[Travis]

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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