&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 370
      REL_CUTOFF 70
    &END MGRID
    &SCF
      EPS_SCF 5.0E-6
      SCF_GUESS ATOMIC
      MAX_SCF 2000
      &OT  T
        ALGORITHM  IRAC
        MINIMIZER  DIIS
        PRECONDITIONER  FULL_ALL
        ENERGY_GAP     5.0000000000000000E-01
     &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &POISSON
      PERIODIC XY
      PSOLVER IMPLICIT
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 27.119   21.000   50.000 
      PERIODIC XY
    &END CELL
    &TOPOLOGY
        COORD_FILE_FORMAT PDB
        COORD_FILE_NAME ./conf.pdb
        &CENTER_COORDINATES
        &END
        CONN_FILE_FORMAT OFF
    &END TOPOLOGY
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND Sn
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND N
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND S
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
   &KIND I
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  RUN_TYPE     MD
  PROJECT      CA_pero
  PRINT_LEVEL  MEDIUM
  ELPA_KERNEL AVX2_BLOCK2
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 10000
    TIMESTEP 0.5
    TEMPERATURE 310.0
    &THERMOSTAT
      REGION GLOBAL
      TYPE CSVR
      &CSVR
        TIMECON 100
      &END CSVR
     &END THERMOSTAT
  &END MD
    &PRINT
     &TRAJECTORY  ON
       ADD_LAST  NUMERIC
       FILENAME ./Trajectory.pdb
       FORMAT  PDB
       &EACH
         MD 2
       &END EACH
     &END TRAJECTORY
   &END PRINT
&END

