@SET RESTART FALSE

#PROJECT NAME
@SET PROJECT_NAME Cu_2.12

#BASIS SET FILE NAME
@SET BASISFILE ./BASIS_MOLOPT

#BASIS SET TO USE
@SET BASISSET DZVP-MOLOPT-SR-GTH

#POTENTIAL FILE NAME
@SET POTENTIALFILE ./GTH_POTENTIALS

#POTENTIAL TYPE CHOSEN
@SET POTENTIALTYPE GTH-PBE

#MGRID CUTOFF
#!@SET CUTOFF 300

#NUMBER OF MGRIDS GRIDPOINTS
@SET GRIDS 4

#NUMBER OF INNER SCF CYCLES
@SET SCF_NCYCLES 200

#NUMBER OF OUTER SCF CYCLES
@SET SCF_OCYCLES 10

#CONVERGENCE CRITERION FOR SCF
@SET SCF_CONV 1E-6

@IF (${RESTART}==TRUE)
  @SET SCF_GUESS RESTART
@ENDIF
@IF (${RESTART}==FALSE)
  @SET SCF_GUESS ATOMIC
@ENDIF

#SCF MINIMIZER ALGORITHM
@SET SCF_MINI CG

#XC_POTENTIAL TO USE
@SET FUNCTIONAL NO_SHORTCUT

#EXTRAPOLATION METHOD TO USE
@SET EXTRAPOLATION USE_PREV_P

#EXTRAPOLATION ORDER TO USE
@SET EXTRAP_ORDER 3

#GEO OPTIMIZATION OPTIMIZER
@SET GEO_OPTIM BFGS

#MAX GEO OPTIMIZATION STEPS
@SET GEO_MAX 500

#OUTPUT FORM
@SET OUT_FORM XYZ

#OUTPUT UNIT
@SET OUT_UNIT angstrom

&GLOBAL
  PROJECT Copper
  RUN_TYPE BAND 
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME ${BASISFILE}
    POTENTIAL_FILE_NAME ${POTENTIALFILE}
    CHARGE 0
    MULTIPLICITY 1
    #RELAX_MULTIPLICITY 0.3
    &MGRID
      CUTOFF [Ry] 500
      #NGRIDS ${GRIDS}
      #REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-12
      EPS_PGF_ORB 1.0E-5
      EXTRAPOLATION ${EXTRAPOLATION}
      EXTRAPOLATION_ORDER ${EXTRAP_ORDER}
    &END QS
    &POISSON
      PERIODIC XYZ
    &END POISSON
    &KPOINTS
      SCHEME MONKHORST-PACK 2 2 1
    &END KPOINTS
    &SCF
      MAX_SCF    ${SCF_NCYCLES}
      EPS_SCF    ${SCF_CONV}
      SCF_GUESS  ${SCF_GUESS}
      CHOLESKY INVERSE
      ADDED_MOS 100
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &SMEAR T
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE 300 ! A larger temperature will speed up convergence
      &END SMEAR
      &MIXING T
        METHOD BROYDEN_MIXING
        ALPHA 0.2 ! A larger alpha increases SCF convergence, but might be unstable
        BETA 0.5
      &END MIXING
    &END SCF
    &XC
      DENSITY_CUTOFF 1.0E-10
      GRADIENT_CUTOFF 1.0E-10
      TAU_CUTOFF 1.0E-10
      &XC_GRID
        XC_SMOOTH_RHO NN10
        XC_DERIV PW
      &END XC_GRID
      &XC_FUNCTIONAL ${FUNCTIONAL}
        &PBE T
          PARAMETRIZATION ORIG
        &END PBE
      &END XC_FUNCTIONAL
      #&VDW_POTENTIAL
      #  POTENTIAL_TYPE PAIR_POTENTIAL
      #  &PAIR_POTENTIAL
      #    TYPE DFTD3(BJ)
      #    REFERENCE_FUNCTIONAL PBE
      #    PARAMETER_FILE_NAME ./dftd3.dat
          #CAN ALSO FIND RELEVANT FILES ON https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3
      #    R_CUTOFF 1.05835442E+001
      #  &END PAIR_POTENTIAL
      #&END VDW_POTENTIAL
    &END XC
    #SURFACE_DIPOLE_CORRECTION T
    #SURF_DIP_DIR Z
    #CORE_CORR_DIP
  &END DFT
  &SUBSYS
    &CELL
      A     2.4691451244551388E+01    0.0000000000000000E+00    0.0000000000000000E+00
      B     7.4065517955292233E+00    1.2831972785618889E+01    0.0000000000000000E+00
      C     1.3135604976388381E-10    5.5837223550118067E-11    10.000000000000000E+00
      ALPHA_BETA_GAMMA 90. 90. 60.
      SYMMETRY NONE
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME ./Cu_2.1.xyz
    &END TOPOLOGY
    &KIND Cu
      ELEMENT Cu
      BASIS_SET ${BASISSET}
      POTENTIAL ${POTENTIALTYPE}
    &END KIND
    &KIND C
      BASIS_SET ${BASISSET}
      POTENTIAL ${POTENTIALTYPE}
    &END KIND
    &PRINT
      &ATOMIC_COORDINATES
      &END
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &BAND
    BAND_TYPE CI-NEB
    NUMBER_OF_REPLICA 8
    K_SPRING 0.05
    ROTATE_FRAMES TRUE
    ALIGN_FRAMES TRUE
    &CONVERGENCE_CONTROL
      MAX_FORCE 0.0010
      RMS_FORCE 0.0050
    &END CONVERGENCE_CONTROL
    &CI_NEB
      NSTEPS_IT 2
    &END
    &OPTIMIZE_BAND
      OPT_TYPE DIIS
      OPTIMIZE_END_POINTS FALSE
      &DIIS
        MAX_STEPS 1000
      &END
    &END
    &PROGRAM_RUN_INFO
    &END
    &CONVERGENCE_INFO
    &END
    &REPLICA
      COORD_FILE_NAME ./Initial.xyz
    &END
    &REPLICA
      COORD_FILE_NAME ./Product.xyz
    &END
  &END BAND
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 1..120
    &END FIXED_ATOMS
  &END CONSTRAINT
  &GEO_OPT
    TYPE MINIMIZATION
    OPTIMIZER ${GEO_OPTIM}
    MAX_ITER ${GEO_MAX}
    MAX_DR 3.0E-03
    MAX_FORCE 4.5E-04
    RMS_DR 1.5E-03
    RMS_FORCE 3.0E-04
  &END GEO_OPT
&END MOTION