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ÎÒÓõÄINCAR Îļþgeneral:
SYSTEM  =  fcc Si
ISTART  =  0 ; ICHARG = 2
ENCUT   =  240
ISMEAR  = 0 ; SIGMAR = 0.1
ºÍPOSCARÎļþfcc:
   4.3
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
   1
cartesian
0 0 0
KPOINTSÎļþK-Points
  0
Monkhorst Pack
11  11  11
0   0   0
ʹÓõĽű¾
#! /bin/bash
BIN=~vw/bin/vasp
rm WAVECAR
for i in  3.5 3.6 3.7 3.8 3.9 4.0 4.1 4.2 4.3 ; do
cat >POSCAR <<!
fcc:
   $i
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
   1
cartesian
0 0 0
!
echo "a= $i" ; $BIN
E=`tail -1 OSZICAR` ; echo $i $E  >>SUMMARY.fcc
done
cat SUMMARY.fcc
µÃµ½µÄ½á¹ûÊÇÕâÑùµÄ
.5 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
3.6 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
3.7 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
3.8 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
3.9 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
4.0 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
4.1 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
4.2 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
4.3 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
SUMMARY.fcc lines 1-9/9 (END)
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tail: cannot open `OSZICAR' for reading: No such file or directory
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./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.4
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.5
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.6
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.7
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
5.1
5.2
5.3
5.4
5.5
5.6
5.7
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