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cenwanglai

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老和山猥琐派九段

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[交流] 【求助成功】echo $i $E >>comment为什么comment里只出现i呢? 已有2人参与

#!/bin/sh
rm WAVECAR
for i in 150 200 250 300 350
do
cat > INCAR << !
ENCUT = $i
ISART = 0
NCHARG = 2
ISMEAR = -5
PREC = Accurate
!
echo "ENCUT = $i eV"; time vasp
E= 'grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" ,$5}''
echo $i $E>>comment
done
____________________________________________
运行后,comment里只有一列i的值:
150
200
250
300
350
E的数值呢?

[ Last edited by wuli8 on 2010-5-31 at 20:41 ]
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gavinliu7390

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叶落鹰飞

★ ★
cenwanglai(金币+2): 2010-03-26 14:36
qasd(金币+2):谢谢 2010-03-26 22:55
E= 'grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" ,$5}''
这行应该改为:
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" ,$5}' `
真理是一点点接近的!
5楼2010-03-26 11:12:07
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xiao72379

木虫 (正式写手)

宅男甲

gavinliu7390:那样就不好画图了,达不到效果! 2010-03-26 11:09
cenwanglai(金币+1): 2010-03-26 14:35
要不就把echo $i $E>>comment
改成
echo $i >>comment
echo $E>>comment
天行健君子以自强不息
2楼2010-03-26 10:21:08
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happyjwx

木虫 (小有名气)

★
gavinliu7390(金币+1):谢谢! 2010-03-26 11:10
cenwanglai(金币+2):确实是空的,可能是E后面表达式的语法或符号错误. 2010-03-26 14:49
$E可能为空了,检查一下输出文件
夜半追忆往昔
3楼2010-03-26 10:30:45
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锐利的碎片

木虫 (正式写手)

star watcher

★
gavinliu7390(金币+1):谢谢! 2010-03-26 11:10
引用回帖:
Originally posted by cenwanglai at 2010-03-26 09:35:27:
#!/bin/sh
rm WAVECAR
for i in 150 200 250 300 350
do
cat > INCAR << !
ENCUT = $i
ISART = 0
NCHARG = 2
ISMEAR = -5
PREC = Accurate
!
echo "ENCUT = $i eV"; time vasp
E ...

grep前面和最后应该是反引号吧?
4楼2010-03-26 10:31:38
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