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[求助]
纳米带做优化出现错误大神看看怎么解决 已有4人参与
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如题，黑磷在做6x6的纳米带，截取armchair带宽8，INCAR内容如下 SYSTEM=P-8armchair ENCUT=500 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.05 EDIFFG=-0.01 ISIF=3 NSW=100 IBRION=2 POTIM=0.5 PREC=High POSCAR found type information on POSCAR P POSCAR found : 1 types and 64 ions ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) |
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wmy8802217
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2楼2015-08-12 21:15:08
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3楼2015-08-12 22:59:48
4楼2015-08-13 14:37:31
5楼2015-08-13 16:35:45
【答案】应助回帖
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默默七月: 金币+2, ★★★★★最佳答案 2015-08-14 20:40:06
感谢参与，应助指数 +1
默默七月: 金币+2, ★★★★★最佳答案 2015-08-14 20:40:06
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错误何在？恕贫道眼拙…… | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- 是说这个吗？ 这意思就是说你在倒空间算慢，问你要不要在实空间算，实空间不如倒空间准，但是快很多…… |
6楼2015-08-14 14:01:20
，请问楼主，纳米带需要优化有周期的那个方向吗？？？还是直接设置ISIF=2 7楼2018-01-17 22:56:00
