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[求助]
納米帶做優(yōu)化出現(xiàn)錯誤大神看看怎么解決 已有4人參與
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如題，黑磷在做6x6的納米帶，截取armchair帶寬8，INCAR內(nèi)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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3樓2015-08-12 22:59:48
4樓2015-08-13 14:37:31
5樓2015-08-13 16:35:45
【答案】應(yīng)助回帖
★ ★
感謝參與，應(yīng)助指數(shù) +1
默默七月: 金幣+2, ★★★★★最佳答案 2015-08-14 20:40:06
感謝參與，應(yīng)助指數(shù) +1
默默七月: 金幣+2, ★★★★★最佳答案 2015-08-14 20:40:06
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錯誤何在？恕貧道眼拙…… | | | 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.) | | | ----------------------------------------------------------------------------- 是說這個嗎？ 這意思就是說你在倒空間算慢，問你要不要在實空間算，實空間不如倒空間準(zhǔn)，但是快很多…… |
6樓2015-08-14 14:01:20
，請問樓主，納米帶需要優(yōu)化有周期的那個方向嗎？？？還是直接設(shè)置ISIF=2 7樓2018-01-17 22:56:00
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