#!/bin/sh

export SCM_DISABLE_MPI=1

# set OMP_NUM_THREADS to the appropriate number below

$AMSBIN/ams -n 1 <<eor

Task GeometryOptimization

System
  Atoms
              O       2.8115000409       2.5498605363       2.0000000000 
              H       2.0000000000       2.0000000000       2.0000000000 
              H       3.6254485609       2.0005857872       2.0000000000 
  End
  Lattice
         5.6254485609     0.0000000000     0.0000000000
         0.0000000000     4.5498605363     0.0000000000
         0.0000000000     0.0000000000     4.0000000000
  End
End

Engine ASE
  Type Import
  Import ase.calculators.cp2k.CP2K
  # see the ASE CP2K documentation for details about the arguments
  Arguments
     command = "OMP_NUM_THREADS=2 cp2k_shell"   # set OMP_NUM_THREADS here
     cutoff = 4000 # eV
     stress_tensor = False   # set stress_tensor here  (defaults to True)
     xc = "PBE"
     inp = """
     &FORCE_EVAL
       &DFT
         &KPOINTS
           SCHEME GAMMA
         &END KPOINTS
         &SCF
           ADDED_MOS 10
           &SMEAR
             METHOD FERMI_DIRAC
             ELECTRONIC_TEMPERATURE [K] 500.0
           &END SMEAR
         &END SCF
       &END DFT
     &END FORCE_EVAL
    """
  End
EndEngine

eor