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BRMIX: very serious problems the old and ……错误解决方案
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BRMIX: very serious problems
the old and the new charge density differ
1，ISYM=0；
3，降低优化选项
https://blog.sciencenet.cn/blog-90975-515644.html
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the old and the new charge density differ
解决方案汇总（google,baidu的前10个搜索结果）：
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 completely3，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.
3) OFLAG=-O3 -xW 改成 OFLAG=-O1 看看 或许是优化参数的问题
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，vasp论坛上说这个说的很多了。改用ifort9或者最新的ifort11都可以完美解决这个问题。
https://blog.sciencenet.cn/blog-90975-515644.html
上一篇：程序使用：Abinit-6.6.1的安装
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