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[求助]
利用侯老师的脚本VASP截断能测试 出现问题如下，怎么解决呢 ？！ 已有1人参与
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[root@localhost SI-ecut-lda-us]# bash ecut.sh ENCUT = 100 eV running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.11 18Jan11 complex POSCAR found : 1 types and 2 ions LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR found : 1 types and 2 ions POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp5.2 0000000000DD9D8C Unknown Unknown Unknown vasp5.2 0000000000CBA5E9 Unknown Unknown Unknown vasp5.2 000000000075DFFB Unknown Unknown Unknown vasp5.2 0000000000AA3FAA Unknown Unknown Unknown vasp5.2 0000000000459676 Unknown Unknown Unknown vasp5.2 000000000043430C Unknown Unknown Unknown libc.so.6 000000327801ED5D Unknown Unknown Unknown vasp5.2 0000000000434209 Unknown Unknown Unknown ENCUT = 150 eV running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.11 18Jan11 complex POSCAR found : 1 types and 2 ions LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR found : 1 types and 2 ions POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) ecut.sh: line 3: 8210 段错误 (core dumped) vasp5.2 ENCUT = 200 eV running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.11 18Jan11 complex POSCAR found : 1 types and 2 ions LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR found : 1 types and 2 ions POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) ENCUT = 250 eV running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.11 18Jan11 complex POSCAR found : 1 types and 2 ions LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR found : 1 types and 2 ions POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source Stack trace terminated abnormally. run_ecut.sh 脚本如下： #!/bin/sh rm -rf WAVECAR for i in 100 150 200 250 do cat > INCAR <<! SYSTEM = bbc Fe ENCUT = $i ISTART = 0 ; ICHARG = 2 ISMEAR = -5 PREC = Accurate ! echo "ENCUT = $i eV" ; time vasp5.2 E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'` echo $i $E >>comment done 哪位大侠帮忙分析一下谢谢！ |
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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
蛋蛋小童鞋: 金币+2, 谢谢参与，小木虫鼓励积极回帖 2016-08-31 21:21:52
lisu555: 金币+4, ★有帮助 2016-09-01 14:04:03
lisu555: 金币+3, ★★★很有帮助 2016-09-05 02:19:53
感谢参与，应助指数 +1
蛋蛋小童鞋: 金币+2, 谢谢参与，小木虫鼓励积极回帖 2016-08-31 21:21:52
lisu555: 金币+4, ★有帮助 2016-09-01 14:04:03
lisu555: 金币+3, ★★★很有帮助 2016-09-05 02:19:53
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脚本和单独多建几个文件夹算没什么区别，你需要找出是你搭建体系的问题还是这个脚本的问题需要自己去找原因 再说，初学者都是自己自己一步步尝试着学vasp的不要试图一下子做的很快捷做出高效率，要不然出错了就这样 建议单独跑一个文件然后自己写个简单的bash，这样你会收获很多。 |
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