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nwpu2010

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注册: 2011-09-09
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[求助] 测试POSCAR的脚本不运行

初学VASP，为了拟合平衡晶格常数，看了侯柱锋老师的《VASP的软件包使用指南》2005-11-28，里面有一个脚本run_a0来拟合Volume-Etotal的数据，按步骤首先准备好INCAR，POTCAR，KPOINTS，POSCAR就用脚本run_a0的内容，最后用提交了任务，结果计算不能进行。我把run_a0脚本和计算结果都贴出来，请求高手指导一下！谢谢！
脚本：
#！/bin/sh
rm WAVECAR
for i in 3.80 3.85 3.90 3.95 4.00 4.05 4.10 4.15 4.20 4.25 4.30
do
cat > POSCAR < Al-fcc
$i
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.0 0.5
1
Direct
0.0 0.0 0.0
!
echo “a=$i angstrom”; time vasp
E=’ grep “TOTEN” OUTCAR | tail -1| awk ‘{printf “ %12.6f \n”, $5}’’
V=’ grep “volume” OUTCAR | tail -1| awk ‘{printf “ %12.4f \n”, $5}’’
echo $V $E >>EtVo.dat
done
计算结果：
Sender: LSF System
Subject: Job 17496: Done

Job was submitted from host by user in cluster .
Job was executed on host(s) <12*blade084>, in queue , as user in cluster . <12*blade086>
was used as the home directory.
was used as the working directory.
Started at Thu Mar  8 16:35:59 2012
Results reported at Thu Mar  8 16:36:06 2012

Your job looked like:

------------------------------------------------------------
# LSBATCH: User input
run
------------------------------------------------------------

Successfully completed.

Resource usage summary:

CPU time :    3.37 sec.
Max Memory :       2 MB
Max Swap :       24 MB

Max Processes  :       1
Max Threads :       1

The output (if any) follows:

running on 24 nodes
distr:  one band on 1 nodes, 24 groups
vasp.5.2.2 15Apr09 complex
ERROR: there must be 1 or 3 items on line 2 of POSCAR
Job  /lsf1/8.0/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper /share/software/vasp/vasp5.2/vasp5.2_ifort12.1_mkl_impi4.0

TID HOST_NAME COMMAND_LINE          STATUS          TERMINATION_TIME
===== ========== ================  =======================  ===================
00000 blade086 /share/software/  Done                   03/08/2012 16:36:03
00001 blade086 /share/software/  Done                   03/08/2012 16:36:03
00002 blade086 /share/software/  Done                   03/08/2012 16:36:03
00003 blade086 /share/software/  Done                   03/08/2012 16:36:03
00004 blade086 /share/software/  Done                   03/08/2012 16:36:03
00005 blade086 /share/software/  Done                   03/08/2012 16:36:03
00006 blade086 /share/software/  Done                   03/08/2012 16:36:03
00007 blade086 /share/software/  Done                   03/08/2012 16:36:03
00008 blade086 /share/software/  Done                   03/08/2012 16:36:03
00009 blade086 /share/software/  Done                   03/08/2012 16:36:03
00010 blade086 /share/software/  Done                   03/08/2012 16:36:03
00011 blade086 /share/software/  Done                   03/08/2012 16:36:03
00012 blade084 /share/software/  Done                   03/08/2012 16:36:03
00013 blade084 /share/software/  Done                   03/08/2012 16:36:03
00014 blade084 /share/software/  Done                   03/08/2012 16:36:03
00015 blade084 /share/software/  Done                   03/08/2012 16:36:03
00016 blade084 /share/software/  Done                   03/08/2012 16:36:03
00017 blade084 /share/software/  Done                   03/08/2012 16:36:03
00018 blade084 /share/software/  Done                   03/08/2012 16:36:03
00019 blade084 /share/software/  Done                   03/08/2012 16:36:03
00020 blade084 /share/software/  Done                   03/08/2012 16:36:03
00021 blade084 /share/software/  Done                   03/08/2012 16:36:03
00022 blade084 /share/software/  Done                   03/08/2012 16:36:03
00023 blade084 /share/software/  Done                   03/08/2012 16:36:03

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