[交流] 【求助成功】使用脚本做sigma优化，输出为空文件

0.02
0.04
0.06
0.08

hpang@hpang-desktop:~/vasp/sigma$ grep "EENTRO" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'
   -0.034324

#!/bin/sh
rm WAVECAR
for i in 0.02 0.04 0.06 0.08 0.10 0.12 0.14 0.16 0.18 0.20 0.22 0.24 0.26 0.28
do
cat > INCAR < System = CaFe2As2 afm1－opt
PREC = Accurate
ISPIN = 2
MAGMOM = 4*0 3 3 -3 -3 3 -3 -3 3 8*0
ISMEAR = 0
SIGMA = $i
ISTART = 0
EDIFF = 10E-5
ICHARG = 2
ENCUT = 310

LORBIT = 11
LREAL = Auto
!
echo "SIGMA = $i eV" ; time vasp
TS='grep "EENTRO" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }''
echo $i $TS >>comment
done

#!/bin/sh
TS='grep "EENTRO" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }''
echo $TS >>out

hpang@hpang-desktop:~/vasp/sigma$ ./test
./test: 2: %12.6f \n,: not found

Originally posted by fanchen021 at 2010-08-13 17:01:17:
侯柱峰                        

#!/bin/sh
TS='grep "EENTRO" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }''
echo $TS >>out

#!/bin/sh
TS=`grep "EENTRO" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'`
echo $TS >>out