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mazuju028

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[交流] BRMIX: very serious problems the old and the new charge density differ已有1人参与

BRMIX: very serious problems the old and the new charge density differ

解决方案汇总（google,baidu的前10个搜索结果中提炼出来的），方便查阅，逐个排查出错原因：

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点。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，降低优化选项
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点中加入Gamma点
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，修改编译器
用ifort10就会出现这个问题，改用ifort9或者最新的ifort11都可以解决这个问题。

欢迎补充。

[ Last edited by mazuju028 on 2011-12-6 at 21:28 ]

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[交流] BRMIX: very serious problems the old and the new charge density differ已有1人参与

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