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mazuju028木蟲(chóng) (正式寫(xiě)手)
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BRMIX: very serious problems the old and the new charge density differ 已有1人參與
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BRMIX: very serious problems the old and the new charge density differ 解決方案匯總（google,baidu的前10個(gè)搜索結(jié)果中提煉出來(lái)的），方便查閱，逐個(gè)排查出錯(cuò)原因： 1，ISYM=0； Set ISYM = 0 explicitly in the INCAR file. (I had ADDGRID added as well). Helped me with VASP 4.6 and VASP 5.2.2 2， 1) 增大PREC。please have a look whether the grid for the Broyden mixing is lage enough (WARNING: grid for Broyden might be to small in OUTCAR). If so, increase PREC and check if the error persists 2) 增大K點(diǎn)。in case you use a tetrahedron method for BZ integration your k-mesh should be large enough to fill the (I)BZ with tetrahedra completely 3，降低優(yōu)化選項(xiàng) 1) The problem disappears after reducing optimization level from -O4 to -O3. 2) The parallel version only works if I reduce optimization flag to -O1 at which point the serial version is faster anyways. 4，在K點(diǎn)中加入Gamma點(diǎn) We found that there's an error in the way VASP calculates k-points when using the Monkhorst-pack scheme and that the problem would be fixed if we used Gamma centered instead. 5，修改編譯器 用ifort10就會(huì)出現(xiàn)這個(gè)問(wèn)題，改用ifort9或者最新的ifort11都可以解決這個(gè)問(wèn)題。 歡迎補(bǔ)充。 [ Last edited by mazuju028 on 2011-12-6 at 21:28 ] |
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