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meizhixin

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[求助] VASP计算出错已有1人参与

用VASP进行结构优化计算，出现下面错误是怎么回事？可以进行其他计算，应该不是软件问题，下面给出了INCAR参数设置

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1

我的INCAR文件：
ENCUT = 670
ISTART = 0
ICHARG = 2
ISMEAR = 1
SIGMA = 0.2
NSW = 100
IBRION = 2
EDIFF = 1E-4
EDIFFG = -1E-2
ISIF = 2
NPAR = 4
IALGO = 48
NELMIN = 8
VOSKOWN = 1
LREAL = Auto
PREC = Normal
LWAVE = .FALSE.
LCHARG = .FALSE.

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1楼 2017-04-24 21:01:02

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zhangfrank

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【答案】应助回帖

感谢参与，应助指数 +1

帖子链接：https://www.researchgate.net/pos ... all_to_ZHEGV_failed

This is possibly a sign that the RMM-DIIS algorithm is failing in your electronic minimization. If you change ALGO = Fast to ALGO = Normal, the RMM is not used, which may solve the problem.

Also, a good resource for solving common errors in VASP is to look at the custodian package (see first link below). If you implement it in your workflow, it will handle many common VASP errors automatically. If you just want to know how it attempts to fix a specific error, take a look at the VASP error handler module code (see second link below). By searching for the specific error message in the code, you can see what custodian does to try to avoid it.

Another option would be to run your calculations with aflow, a program from the Curtarolo group (see third link below). It also attempts to handle common VASP errors automatically. You can also look through the aflow documentation to see how it attempts to correct for common errors.

Is there any solution for "LAPACK: Routine ZPOTRF failed" and "call to ZHEGV failed"?. Available from: https://www.researchgate.net/pos ... all_to_ZHEGV_failed [accessed Apr 25, 2017].

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计算顺利点吧

2楼2017-04-25 19:23:06