#!/bin/bash


#DFT Functional=PAW_LDA64|PAW_PBE64|PAW_LDA54|PAW_PBE54
#GGA: PE: PBE RE: revPBE RP: RPBE PS: PBEsol AM: AM05  91: PW91, CA VW  HL WI
# MBJ LMBJ TPSS RTPSS M06L MS0 MS1 MS2 SCAN RSCAN R2SCAN SCANL RSCANL R2SCANL OFR2 
#HybridFunctional=HF|HSE|PBE0
#     B3: B3LYP with VWN3  B5: B3LYP with VWN5


# BaseDir 
# $SpinPolarized GammaOnlyCommon ISMEARCommon 
Conditions="No 0 -5"
# MakeFiles VCRrough VCR CalculateDOS CalculateBand DeleteExtraFiles DeleteLargeFiles
Flags="1 1 1 1 1 1 1"
Functional=PAW_PBE64
Files="./template DoVASP.sh GaAs.cif FCC-PrimitiveCell.klist"
# other functional parts: GGA METAGGA HybridFunctional
echo run [./ModifyDoVASP.sh PBE    $Conditions $Flags $Functional PE - - $Files]
./ModifyDoVASP.sh PBE    $Conditions $Flags $Functional PE - - $Files
./ModifyDoVASP.sh revPBE $Conditions $Flags $Functional RE - - $Files
./ModifyDoVASP.sh RPBE   $Conditions $Flags $Functional RP - - $Files
./ModifyDoVASP.sh PBEsol $Conditions $Flags $Functional PS - - $Files
./ModifyDoVASP.sh AM05   $Conditions $Flags $Functional AM - - $Files
./ModifyDoVASP.sh PW91   $Conditions $Flags $Functional 91 - - $Files
./ModifyDoVASP.sh CA     $Conditions $Flags $Functional CA - - $Files
./ModifyDoVASP.sh VW     $Conditions $Flags $Functional VW - - $Files
./ModifyDoVASP.sh HL     $Conditions $Flags $Functional HL - - $Files
./ModifyDoVASP.sh WI     $Conditions $Flags $Functional WI - - $Files

# MakeFiles VCRrough VCR CalculateDOS CalculateBand 
Flags="1 0 0 1 1 1 1"
# other functional parts: GGA METAGGA HybridFunctional
./ModifyDoVASP.sh MBJ_LDA     $Conditions $Flags $Functional - MBJ  - $Files
./ModifyDoVASP.sh LMBJ_LDA    $Conditions $Flags $Functional - LMBJ - $Files

# MakeFiles VCRrough VCR CalculateDOS CalculateBand 
Flags="1 1 1 1 1 1 1"
# other functional parts: GGA METAGGA HybridFunctional
./ModifyDoVASP.sh TPSS_LDA     $Conditions $Flags $Functional - TPSS    - $Files
./ModifyDoVASP.sh RTPSS_LDA    $Conditions $Flags $Functional - RTPSS   - $Files
./ModifyDoVASP.sh SCAN_LDA     $Conditions $Flags $Functional - SCAN    - $Files
./ModifyDoVASP.sh RSCAN_LDA    $Conditions $Flags $Functional - RSCAN   - $Files
./ModifyDoVASP.sh R2SCAN_LDA   $Conditions $Flags $Functional - R2SCAN  - $Files
./ModifyDoVASP.sh SCANL_LDA    $Conditions $Flags $Functional - SCANL   - $Files
./ModifyDoVASP.sh RSCANL_LDA   $Conditions $Flags $Functional - RSCANL  - $Files
./ModifyDoVASP.sh R2SCANL_LDA  $Conditions $Flags $Functional - R2SCANL - $Files
./ModifyDoVASP.sh OFR2_LDA     $Conditions $Flags $Functional - OFR2    - $Files
./ModifyDoVASP.sh MS0_LDA      $Conditions $Flags $Functional - MS0     - $Files
./ModifyDoVASP.sh MS1_LDA      $Conditions $Flags $Functional - MS1     - $Files
./ModifyDoVASP.sh MS2_LDA      $Conditions $Flags $Functional - MS2     - $Files
./ModifyDoVASP.sh M06L_LDA     $Conditions $Flags $Functional - M06L    - $Files