VASP计算：“WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9“

problem：

Solution:

This issue is addressed in the VASP support forum (http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.214)

Short summary is given here. Possible reasons (this may, once again, be connected to failures calling LAPACK routines):

1) The diagonalization algorithm is not stable for your system

-> Change ALGO = Normal or ALGO = Fast in your INCAR file

2) Your geometry is not reasonable. Maybe your initial structure or the algorithm handling ion relaxation is giving a bad structure

-> Switch to a different ion relaxation scheme (IBRION line in your INCAR)

-> Reduce the step size of the first step by reducing the POTIM value in your INCAR

3) Problem with your LAPACK installation

-> Use the LAPACK routines that came with the VASP library tar-file (vasp.4.lib)

4) If the error does not go away even if you already did the thing described in part 1 (ALGO change), then there may be a problem with LAPACK.

-> Disable the calls to ZHEGV subroutine. This can be done by commenting the line

# define USE_ZHEEVX

in subroutines davidson.F, subrot.F and wavpre_noio.F.

-> Recompile VASP after you changed the subroutines

ZZ http://blog.163.com/​​​​​​wangle_xq/blog/static/1302592200961033436254/

论坛回复：这个跟磁矩有些关系，但是，并行问题也得注意，，，加上ADDGRID= .TRUE. 注释掉并行参数（用#注释掉NPAR，KPAR参数，如果有NCORE参数，尝试将NCORE修改为4或者直接注释掉），设置ALGO=Fast，基本上阔以。

尝试：

1、更改了ALGO=F，又出现了新的问题：

the old and the new charge density differ
 old charge density:   648.02230 new  647.99991
 

网上搜索了这个问题。建议如下:

①. 关闭系统的对称性，即设ISYM=0。

②. 增强k网格密度。

③. 重新编译VASP，并把参数O2 和 O3设置为O1.

④. 设置ADDGRID = TRUE

2、后来我放弃了这个结构优化。在其他计算中也出现过这样错误，不过没有管它，也可以完成最后的结构优化。