#!/bin/bash
#PBS -l nodes=1:ppn=36
#PBS -l walltime=10:00:00
#PBS -N DOS-Si
#PBS -A lcorrelated_oxides


######Load necessary VASP module#######
module use /apps/leuven/skylake/2019b/modules/all
module load VASP/5.4.4-intel-2019b

########################################
cd ${PBS_O_WORKDIR}      # go to the directory where this script is, otherwise it will go to the home directory               
mkdir $PBS_JOBID    # create a scratch folder in the computing node based on the job ID   
cp * $PBS_JOBID     # copy the input file to the scratch folder    
cd $PBS_JOBID       # go to the scratch folder for calculation     
########################################

#### BEGIN COMPUTATION ####
SYSTEM=Si-bulk

#
##
###SCF run ####
cat >INCAR<<EOF

NPAR = 6
NSIM = 2

## basic settings
ENCUT  = 500                 ##cutoff energy               ##number of subband
NEDOS  = 2000

##Startparameter for this run:
PREC = Normal         ##medium, high low
ISTART = 0             ##job : 0-new 1-cont 2-samecut
ICHARG = 0             ##charge: 1-file 2-atom 10-const


##Electronic Relaxation 1
NELM = 90                            ##of ELM steps
EDIFF = 1.E-05                       ##stopping-criterion for ELM
LREAL = .FALSE.                       ##real-space projection


##DOS related values:
ISMEAR = 0 ; SIGMA = 0.10             ##broadening in eV -4-tet -1-fermi 0-gaus

#Spin orbit coupling
LSORBIT = .TRUE.
ISPIN = 2

##Write flags
LWAVE = T                             ##write WAVECAR
LCHARG = T                            ##write CHGCAR
EOF

cat >KPOINTS<<EOF
8x8x8 
0
G
6 6 6
0 0 0
EOF

mpirun vasp_ncl

#
##
###Band structure####

cat >INCAR<<EOF

NPAR = 6
NSIM = 2

## basic settings
ENCUT  = 500                 ##cutoff energy               ##number of subband
NEDOS  = 2000

##Startparameter for this run:
PREC = Normal         ##medium, high low
ISTART = 11             ##job : 0-new 1-cont 2-samecut
ICHARG = 0             ##charge: 1-file 2-atom 10-const

## HSE Hybrid
LHFCALC=.TRUE.
HFSCREEN=0.2
ALGO = Normal
TIME =0.4
AEXX = 0.25
LDIAG = .TRUE.

##Electronic Relaxation 1
NELM = 90                            ##of ELM steps
EDIFF = 1.E-05                       ##stopping-criterion for ELM
LREAL = .FALSE.                       ##real-space projection


##DOS related values:
ISMEAR = 0 ; SIGMA = 0.10             ##broadening in eV -4-tet -1-fermi 0-gaus

#Spin orbit coupling
LSORBIT = .TRUE.
ISPIN = 2

##Write flags
LWAVE = T                             ##write WAVECAR
LCHARG = T                            ##write CHGCAR
EOF

cat >KPOINTS<<EOF
8x8x8 
0
G
6 6 6
0 0 0
EOF

mpirun vasp_ncl

mv $PBS_JOBID ${PBS_O_WORKDIR}  # move all the files back