VASP error : EDDDAV + ZHEGV 연구

1. Error EDDDAV: Call to ZHEGV failed. Returncode =   7 1   8

아래 어쩌구 저쩌구 있는데 전부 소용없는 것 같고, KPOINTS나 ALGO를 바꾸면
아무 에러 없이 계산이 돌아가는 듯.

ALGO = Normal(default), VeryFast, Fast, Conjugate, All, Damped, Subrot, Eigenval, None, Nothing, Exact, Diag


비슷한 에러로 다음의 에러도 있다. 

 WARNING: Sub-Space-Matrix is not hermitian in DAV            9
  3.660606057453108E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -9.390710501421204E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  3.920407142398393E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -1.090550619250192E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  1.738895391468164E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.869235944977384E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.460006985667344E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16





.참고. 

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.




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