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

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本文记录了vasp错误输出 EDDRMM: call to ZHEGV failed 的错误原因及解决方案

前言

使用 vasp 对完全脱锂的镍锰酸锂做结构优化时报错，报错信息为 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9

INCAR 文件如下

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Global Parameters
ISTART =  1            (Read existing wavefunction; if there)
ENCUT  =  520       (Cut-off energy for plane wave basis set, in eV)
PREC   =  Normal       (Precision level)
LWAVE  = .FALSE.        (Write WAVECAR or not)
LCHARG = .FALSE.        (Write CHGCAR or not)
ADDGRID= .TRUE.        (Increase grid; helps GGA convergence)
LASPH = .TRUE.
NPAR = 4
ALGO    = FAST
ISPIN    = 2

# d orbital
LMAXMIX  = 4

# mag system
AMIX = 0.2
BMIX = 0.0001
AMIX MAG = 0.8
BMIX MAG = 0.0001
LREAL= Auto

Electronic Relaxation
ISMEAR =  0            (Gaussian smearing; metals:1)
SIGMA  =  0.05         (Smearing value in eV; metals:0.2)
NELM   =  90           (Max electronic SCF steps)
NELMIN =  6            (Min electronic SCF steps)
EDIFF  =  1E-05        (SCF energy convergence; in eV)
# GGA  =  PS           (PBEsol exchange-correlation)

Ionic Relaxation
NSW    =  500          (Max ionic steps)
IBRION =  2            (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF   =  3            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -1E-02        (Ionic convergence; eV/AA)
# ISYM =  2            (Symmetry: 0=none; 2=GGA; 3=hybrids)


# GGA+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 2 -1
LDAUU = 4.84 6.00 0.00
LDAUJ = 0.00 0.00 0.00
LDAUPRINT = 2

错误原因

vasp 官方论坛给出了几种可能的原因

the error is due to a LAPCK call (ZHEGV):
ZHEGV computes all the eigenvalues, and optionally, the eigenvectors of a complex generalized Hermitian-definite eigenproblem .
there may be several reasons for that error:

  1. the RMM-DIIS diagonalisation algorithm is not stable for your specific setup of the calculation.
    —> use ALGO = Normal (blocked Davidson) or ALGO = Fast (5 steps blocked Davidson, RMM-DIIS)

  2. a) maybe your input geometry was not reasonable (error occurs at the very first ionic step, please have a look for the geometry data of your run in OUTCAR ) or

    b) the last ionic relaxation step lead to an unreasonable geometry (compare the input and output geometries of the last ionic relaxation steps in XDATCAR).
    In that case (2b) it can be helpful to

    --> switch to a different relaxation algorithm (IBRION-tag)
--> reduce the step size of the first step by setting POTIM smaller than the default value

  3. The installation of the LAPACK on your machine was not done properly:
    use the LAPACK which is delivered with the code
    (vasp.4.lib/lapack_double.o)

  4. If the error persist although you switched to the Davidson algorithm:
    on some architectures (especially SGI) some LAPACK routines are not working properly. However, it is possible to avoid the usage of the ZHEGV subroutine by commenting the line

    define USE_ZHEEVX

    in davidson.F, subrot.F, and wavpre_noio.F and recompiling VASP.

https://www.vasp.at/forum/viewtopic.php?t=214

大致意思为 RMM-DIIS 算法对于这个体系的计算仍不是很稳定（即 INCAR 中 ALGO 设置为 FAST 导致）；初始结构不太合理；LAPACK 安装有问题。

解决方案

主要参考了科音论坛的这篇帖子 ，把 INCAR 中 ALGO 的值改为 VeryFast 即可。

修改 INCAR 后重新提交，就没有类似的报错了。