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[求助]
测试POSCAR的脚本不运行
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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: Job Job was executed on host(s) <12*blade084>, in queue 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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