&GLOBAL
 PROJECT H2O-UKS-GPW-relax_multip
 RUN_TYPE geo_opt
 PRINT_LEVEL low
&END GLOBAL

&MOTION
 &GEO_OPT
  OPTIMIZER BFGS
  MAX_ITER 30
  MAX_DR 0.001
  RMS_DR 0.0005
  MAX_FORCE 0.00015
  RMS_FORCE 0.0001
 &END GEO_OPT
 &PRINT
  &STRESS
  &END
  &STRUCTURE_DATA
   POSITION 1
   POSITION 2
   POSITION 3
   DISTANCE 1 2
   DISTANCE 1 3
   DISTANCE 2 3
   ANGLE 2 1 3
  &END STRUCTURE_DATA
 &END PRINT
&END MOTION

&FORCE_EVAL
 METHOD Quickstep
 STRESS_TENSOR ANALYTICAL
 &DFT
  LSD
  MULTIP 3
  RELAX_MULTIP 1.0E-5
  BASIS_SET_FILE_NAME ../../../data/BASIS_SET
  POTENTIAL_FILE_NAME ../../../data/POTENTIAL
  &MGRID
   CUTOFF 200
  &END MGRID
  &POISSON
   PERIODIC none
   PSOLVER MT
  &END POISSON
  &QS
   EPS_DEFAULT 1.0E-8
   EXTRAPOLATION use_prev_p
  &END QS
  &SCF
   ADDED_MOS 1 1
   EPS_SCF 1.0E-5
   SCF_GUESS atomic
  &END SCF
  &XC
   &XC_FUNCTIONAL Pade
   &END XC_FUNCTIONAL
  &END XC
 &END DFT
 &SUBSYS
  &CELL
   ABC 8.0 8.0 8.0
   PERIODIC none
  &END CELL
  &COORD
   O   0.000000     0.000000    -0.106970
   H   0.000000    -0.772620     0.488830
   H   0.000000     0.772620     0.488830
  &END COORD
  &KIND H
   BASIS_SET DZV-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
