1. 批量提任务
for i in 600 800 900 1000
do
mkdir $i
cd $i
mkdir 1scaled 2equilibrium 3md
cd 1scaled
cat > INCAR << liz
SYSTEM = Na-X-Si-O
ENCUT = 400
PREC = Normal
EDIFF = 1e-5
ISMEAR = 0
SIGMA=0.05
ISYM=0
NELM=200
NELMIN=4
IBRION= 0
POTIM = 2
NSW = 1000
ALGO = Normal
SMASS= -1
ISIF= 0 #ISIF=0是IBRION=0的默认值
TEBEG=100
TEEND=$i
LCHARG=F
LWAVE=F
NBLOCK=1
KBLOCK=1
LREAL=A
NPAR=6
liz
cd ..
cd 2equilibrium
cat > INCAR << liz
SYSTEM = Na-X-Si-O
ENCUT = 400
PREC = Normal
EDIFF = 1e-5
ISMEAR = 0
SIGMA=0.05
ISYM=0
NELM=200
NELMIN=4
IBRION= 0
POTIM = 2
NSW = 2000
ALGO = Normal
MDALGO = 0
SMASS= 0
ISIF= 2
TEBEG=$i
LCHARG=F
LWAVE=F
NBLOCK=1
KBLOCK=1
LREAL=A
NPAR=6
liz
cd ..
cd 3md
cat > INCAR << liz
SYSTEM = LiYPS
ENCUT = 400
PREC = Normal
EDIFF = 1e-5
ISMEAR = 0
SIGMA=0.05
ISYM=0
NELMIN=4
NELM=200
IBRION= 0
POTIM = 2
NSW = 50000
ALGO = Normal
MDALGO = 0
SMASS= 0
ISIF= 2
TEBEG=$i
LCHARG=F
LWAVE=F
NBLOCK=1
KBLOCK=1
LREAL=A
NPAR=6
liz
cd ..
cd ..
cp POSCAR KPOINTS POTCAR vasp.pbs $i/1scaled
cp KPOINTS POTCAR vasp.pbs $i/2equilibrium
cp KPOINTS POTCAR vasp.pbs $i/3md
cd $i/1scaled
qsub vasp.pbs
cd ..
cd ..
done
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