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

[i.a.ba... at gmail.com]

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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