#CPQA DEPENDS h2o_pint_qs_nose.inp
#CPQA INCLUDE BASIS_SET
#CPQA INCLUDE POTENTIAL

&GLOBAL
  PROJECT_NAME               h2o_pint_qs_nose
  RUN_TYPE                   PINT
  PRINT_LEVEL                LOW
&END GLOBAL

&MOTION
  &PINT
    P                        4
    PROC_PER_REPLICA         1
    NUM_STEPS               10
    TEMP                    50.0
    DT                       0.5
    NRESPA                   2
    TRANSFORMATION           NORMAL
    &NOSE
      NNOS                   3
    &END NOSE
  &END PINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
       EPS_DEFAULT 1.0E-8
    &END QS
    &SCF
      EPS_SCF 1.0E-4
      SCF_GUESS              RESTART
    &END SCF
    &XC
      &XC_FUNCTIONAL  Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
    &END CELL
    &COORD
    O   0.000000    0.000000   -0.065587
    H   0.000000   -0.757136    0.520545
    H   0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&EXT_RESTART
  RESTART_FILE_NAME          h2o_pint_qs_nose-1.restart
  RESTART_DEFAULT            F
  RESTART_COUNTERS
  RESTART_PINT_POS
  RESTART_PINT_VEL
  RESTART_PINT_NOSE
&END EXT_RESTART
