[转载]WARNING

原⽂地址：WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9作者：cyniuthe error is due to a LAPCK call (ZHEGV):

ZHEGV computes all the eigenvalues, and optionally, the eigenvectorsof 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 specificsetup 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 ionicstep, 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 inputand 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 defaultvalue

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 workingproperly. However, it is possible to avoid the usage of the ZHEGV subroutineby commenting the line#define USE_ZHEEVX

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