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electro.sh
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#!/bin/bash
##################################### EDIT THE INFORMATION ##############
KPOINTS_unitcell="5 5 1"
MAGMOM='2*2.0 2*2.0 2*2.0'
incar="LWAVE = .TRUE.
LCHARG = .TRUE.
LREAL = Auto
EDIFF = 1E-6
EDIFFG = -0.01
ISMEAR = 0
SIGMA = 0.05
POTIM = 0.4
ENCUT = 425
PREC = Accurate
ALGO = Fast
NCORE = 8
ISIF = 2
LORBIT = 11
LMAXMIX = 4
ISPIN = 2"
KPATH="KPOINTS information
40
Line-Mode
Reciprocal
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.5000000000 0.0000000000 0.0000000000 X
0.5000000000 0.0000000000 0.0000000000 X
0.5000000000 0.5000000000 0.0000000000 M
0.5000000000 0.5000000000 0.0000000000 M
0.00000000 0.500000000 0.00000000 Y
0.00000000 0.500000000 0.00000000 Y
0.0000000000 0.0000000000 0.0000000000 GAMMA"
###################################END OF EDITING##########################################
mkdir 1.relax_volume && cd 1.relax_volume && cp ../POSCAR . && cp ../POTCAR .
cat>KPOINTS <<**
K-Points
0
Monkhorst Pack
$KPOINTS_unitcell
0 0 0
**
cat>INCAR <<**
ICHARG = 2
ISTART = 0
ISMEAR = 0
NSW = 1500
IBRION = 2
ISIF = 4
$incar
**
gerun vasp_std
gnuplot --persist ~/usr/check.g
#####################################################################
cd ../ && mkdir 2.relax_only_atom && cd 2.relax_only_atom && cp ../1.relax_volume/CONTCAR . && cp CONTCAR POSCAR && cp ../POTCAR .
cat>KPOINTS <<**
K-Points
0
Monkhorst Pack
$KPOINTS_unitcell
0 0 0
**
cat>INCAR <<**
ICHARG = 2
ISTART = 0
ISMEAR = 0
NSW = 1500
IBRION = 2
ISIF = 2
$incar
**
gerun vasp_std
gnuplot --persist ~/usr/check.g
###############################3.Self_consistent##########
cd ../ && mkdir 3.Self_consistent && cd 3.Self_consistent && cp ../2.relax_only_atom/CONTCAR . && cp ../2.relax_only_atom/CHGCAR . && cp ../2.relax_only_atom/WAVECAR . && cp CONTCAR POSCAR && cp ../POTCAR .
cat>INCAR <<**
ICHARG = 1
LREAL = Auto
ISTART = 1
ISMEAR = 0
NSW = 0
IBRION = -1
NELM = 200
$incar
**
cat>KPOINTS <<**
K-Points
0
Monkhorst Pack #change it
$KPOINTS_unitcell
0 0 0
**
gerun vasp_std
gnuplot --persist ~/usr/check.g
#####################################################N0n-Self_consistent
cd ../ && mkdir 3.DOS && cd 3.DOS && cp ../3.Self_consistent/CONTCAR . && cp ../3.Self_consistent/CHGCAR . && cp ../3.Self_consistent/WAVECAR . && cp CONTCAR POSCAR && cp ../POTCAR .
cat>INCAR <<**
ICHARG = 11
ISTART = 1
ISMEAR = 0
NSW = 0
IBRION = -1
ISIF = 2
NELM = 200
NEDOS = 3000
$incar
**
gerun vasp_std
gnuplot --persist ~/usr/check.g
echo "11" | vaspkit
echo "113" | vaspkit
cd ../ && mkdir 4.Bands && cd 4.Bands && cp ../3.Self_consistent/CONTCAR . && cp ../3.Self_consistent/CHGCAR . && cp ../3.Self_consistent/WAVECAR . && cp CONTCAR POSCAR && cp ../POTCAR .
cat>INCAR <<**
ICHARG = 11
ISTART = 1
ISMEAR = 0
NSW = 0
IBRION = -1
ISIF = 2
LORBIT = 11
NEDOS = 3000
$incar
**
cat>KPOINTS <<**
$KPATH
**
gerun vasp_std
echo "21" | vaspkit
echo "211" | vaspkit
gnuplot --persist ~/usr/band.g
done