GOH-24C_charged.inp

###########################################
############### Input file ################
###########################################
@SET CHARGE        1
@SET CUTOFF        360
@SET RELCUTOFF     40
@SET SCF_CONV      1.0E-7
@SET FUNCTIONAL    PBE
@SET RUN_TYPE      MD
@SET ENSEMBLE_TYPE NVT
@SET MAX_SCF       200
@SET PROJECT       GOH
@SET POSITION_FILE GOH.xyz

&GLOBAL
  PRINT_LEVEL  LOW
  PROJECT_NAME ${PROJECT}
  RUN_TYPE     ${RUN_TYPE}
  SEED         10811
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE              ${CHARGE}

    &MGRID
      NGRIDS     5
      CUTOFF     ${CUTOFF}
      REL_CUTOFF ${RELCUTOFF}
    &END MGRID

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

    &POISSON
       PERIODIC XYZ
    &END

    &SCF
      SCF_GUESS RESTART
      EPS_SCF ${SCF_CONV}
      MAX_SCF ${MAX_SCF}

      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
      &END OT

      &OUTER_SCF
        MAX_SCF 10
        EPS_SCF ${SCF_CONV}
      &END OUTER_SCF

      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF
    
    &PRINT
       &E_DENSITY_CUBE LOW
       NGAUSS 200
       &END E_DENSITY_CUBE
    &END

    &XC
      &XC_FUNCTIONAL ${FUNCTIONAL}
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      A     10.293E+00    0.0000000000000000E+00    0.0000000000000000E+00
      B     -3.904E+00    6.7619263527488975E+00    0.0000000000000000E+00
      C     0.0000000000000000E+00    0.0000000000000000E+00    2.0000000000000000E+01
      PERIODIC  XYZ
      MULTIPLE_UNIT_CELL  1 1 1
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ${POSITION_FILE}
      COORDINATE XYZ
    &END TOPOLOGY

    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS
&END FORCE_EVAL


&MOTION
  &MD
    ENSEMBLE    ${ENSEMBLE_TYPE}    
    TEMPERATURE [K] 800
    STEPS         2000
    TIMESTEP [fs] 0.50

    # GLE thermostat as generated at http://epfl-cosmo.github.io/gle4md
    # GLE provides an effective NVT sampling.
    &THERMOSTAT
      REGION MASSIVE
      TYPE GLE
      &GLE
	NDIM 5
	A_SCALE [ps^-1] 1.00
	A_LIST    1.859575861256e+2   2.726385349840e-1   1.152610045461e+1  -3.641457826260e+1   2.317337581602e+2
	A_LIST   -2.780952471206e-1   8.595159180871e-5   7.218904801765e-1  -1.984453934386e-1   4.240925758342e-1
	A_LIST   -1.482580813121e+1  -7.218904801765e-1   1.359090212128e+0   5.149889628035e+0  -9.994926845099e+0
	A_LIST   -1.037218912688e+1   1.984453934386e-1  -5.149889628035e+0   2.666191089117e+1   1.150771549531e+1
	A_LIST    2.180134636042e+2  -4.240925758342e-1   9.994926845099e+0  -1.150771549531e+1   3.095839456559e+2
      &END GLE
    &END THERMOSTAT
       
    &PRINT
      &CENTER_OF_MASS
        &EACH
          MD 1000
        &END EACH
      &END CENTER_OF_MASS

      &PROGRAM_RUN_INFO
	&EACH
          MD 1000
	&END EACH
      &END PROGRAM_RUN_INFO
    &END PRINT
  &END MD

  &PRINT
    &TRAJECTORY
      &EACH
        MD 200
      &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 10
      &END EACH
    &END RESTART
  &END PRINT
&END MOTION