Cutoff energy test

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#!/bin/sh
#=====================================================
# - FileName:      Energy test of diamond
# - Created:       Dong Fan
# - Email:         fandong[at]outlook.com
# - Copyright: Dong Fan
#=====================================================

cat>KPOINTS<<!
K-Mesh
0
Monkhorst-Pack
   8  8  8
0.0  0.0  0.0
!
###ENCUT test
for i in `seq -w 400 20 800`
do
cat > INCAR << !
System = test_energy
PREC = A
ISTART = 0
ICHARG =2
ENCUT = $i
EDIFF  = 1e-5
EDIFFG = -0.01
IBRION = 2
NSW=500
ISIF   = 2
ISMEAR = 0;SIGMA = 0.05
LCHARG = F
LWAVE  = F
NPAR = 4
!

echo "ENCUT= $i eV"

yhrun -N 1 -n 24 -p work  vasp_std > vasp.log 2>&1

E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f\n",$5}'`
echo $i $E >> tet_ENCUT.dat
done

k point test

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#!/bin/sh
#=====================================================
# - FileName:      k point test of diamond
# - Created:       Dong Fan
# - Email:         fandong[at]outlook.com
# - Copyright: Dong Fan
#=====================================================
###KPINTS test

for k in `seq -w 4 2 16`
do
cat>KPOINTS<<!
K-Mesh
0
Monkhorst-Pack
   $k $k $k
0.0  0.0  0.0
!
echo "KPOINTS= $k $k $k"

yhrun -N 1 -n 24 -p work  vasp_std > vasp.log 2>&1

E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f\n",$5}'`
echo $k $E >> tet_KPOINTS.dat

done
  • Result (tet_ENCUT.dat):
  • Result (tet_KPOINTS.dat):

Energy-volume curve of diamond

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#!/bin/sh
#=====================================================
# - FileName:      Energy-volume curve of diamond
# - Created:       Dong Fan
# - Email:         fandong[at]outlook.com
# - Copyright: Dong Fan
#=====================================================

for i in `seq -w 3.0 0.1 4.0`
do

cat >POSCAR<<!
Diamond
1.0
$i 0 0
0 $i 0
0 0 $i
C
8
Drrect
     0.000000000         0.000000000         0.000000000
     0.000000000         0.500000000         0.500000000
     0.500000000         0.500000000         0.000000000
     0.500000000         0.000000000         0.500000000
     0.750000000         0.250000000         0.750000000
     0.250000000         0.250000000         0.250000000
     0.250000000         0.750000000         0.750000000
     0.750000000         0.750000000         0.250000000
!
yhrun -N 1 -n 24 -p work  vasp_std > vasp.log 2>&1


V=`grep volume/ion OUTCAR|awk '{print $5}'`
E=`grep 'TOTEN' OUTCAR|tail -1| awk '{printf "%12.8f \n",$5}'`

echo $V $E >> E-V.dat
echo $i $E >>E-A.dat

done
  • Result (E-V.dat):