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靜態(tài)計(jì)算時(shí)出現(xiàn)警告
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靜態(tài)計(jì)算時(shí)的INCAR如下: SYSTEM = ENCUT = ISTART = 0 ICHARG = 2 ISMEAR = -5 ISPIN = 2 NELM = 2000 EDIFF = 1E-4 IALGO = 48 LREAL = Auto GGA = 91 VOSKOWN = 1 但是在計(jì)算中出現(xiàn)警告如下: RMM: 22 -0.310967594429E+03 0.21293E+00 -0.24248E+00 10244 0.439E+00 0.422E+01 WARNING: DENTET: can't reach specified precision Number of Electrons is NELECT = 476.996768664236 RMM: 23 -0.310376643978E+03 0.59095E+00 -0.83636E-01 10268 0.266E+00 0.375E+01 RMM: 43 -0.309736141363E+03 0.53076E-02 -0.50929E-02 10165 0.574E-01 0.356E+00 RMM: 44 -0.309811626871E+03 -0.75486E-01 -0.48571E-02 10210 0.597E-01 0.369E+00 WARNING: DENTET: can't reach specified precision Number of Electrons is NELECT = 477.041023713897 RMM: 45 -0.309698348515E+03 0.11328E+00 -0.13902E-02 10260 0.310E-01BRMIX: very serious problems the old and the new charge density differ old charge density: 476.99930 new 477.04032 0.319E+00 WARNING: DENTET: can't reach specified precision Number of Electrons is NELECT = 476.985853390457 RMM: 46 -0.310016610388E+03 -0.31826E+00 -0.42439E-02 10215 0.447E-01BRMIX: very serious problems the old and the new charge density differ old charge density: 477.04032 new 476.98515 0.296E+00 RMM: 47 -0.309997772396E+03 0.18838E-01 -0.27267E-02 10259 0.413E-01BRMIX: very serious problems the old and the new charge density differ old charge density: 476.98515 new 476.99930 0.198E+00 RMM: 48 -0.310064999937E+03 -0.67228E-01 -0.44514E-02 10200 0.397E-01 0.171E+00 這些警告對(duì)電荷密度的結(jié)果有影響嗎?應(yīng)該如何消除? |
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the reason for this error message (DENTET) is that the Fermi level cannot be determined accurately enough by the tetrahedron method (i.e, the integrated DOS stays different from the number of valence electrons) please try (one of) the following: --choose a different BZ integration scheme (ISMEAR) --if you want or have to keep the tetrahedron integration, -- increase the number of k-points (mind that Gamma has to be included in the k-mesh) -- increase NEDOS 以上是vasp論壇對(duì)此類問題的回復(fù) 大意是費(fèi)米能級(jí)不能精確確定。解決辦法有如下三條: 1. 改變ISMEAR(如使用ISMEAR=0) 2. 增加K點(diǎn) 3. 增加NEDOS(DOS的采點(diǎn)個(gè)數(shù)) |
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靜態(tài)計(jì)算時(shí)候我個(gè)人覺得可以用ISMEAR=0 但是不同系統(tǒng)對(duì)于ISMEAR的設(shè)置是不同的,=0的設(shè)置對(duì)大多數(shù)系統(tǒng)都是有效的。SIGMA取值需要測(cè)試,用多個(gè)SIGMA計(jì)算單點(diǎn)能,取一個(gè)合理的entropy。具體做法我不太清楚了,不妨查查論壇里類似的帖子。 比如你是小系統(tǒng)絕緣體或半導(dǎo)體,用-5和較多的KPOINTS 如果是大系統(tǒng)絕緣體,用=0并取小的SIGMA值,如0.05。 比如你是金屬體系,用>0,調(diào)試合適的SIGMA值 |
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