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Error EDDDAV: Call to ZHEGV failed. Returncode = 57 4 8

Posted: Thu Jul 10, 2008 9:05 am
by subsab
Dear all!
I am new VASP user and I was running a relaxation calculation of SRO/STO supercell. I was getting this error "Error EDDDAV: Call to ZHEGV failed. Returncode = 57 4 8". I think that is most probably some problem with the POSCAR (input geometry) and specifically the lattice vectors. I do not know how to determine them exactly.
I got also a warning " The distance between some ions is very small please check the nearest neigbor list in the OUTCAR file".
The nearest neighbor table is wrong. Here my INCAR and POSCAR files:

POSCAR-------------------------------------------------------

SRO/STO
3.854900000000000 3.854900000000000 58.549000000000000
0.5000000000000 -0.5000000000000 0.0000000000000
0.5000000000000 0.5000000000000 0.0000000000000
0.0000000000000 0.0000000000000 1.0000000000000
11 4 31 6
Selective dynamics
Cartesian
0.0000000000000 0.0000000000000 -19.27450000000 T T T
0.0000000000000 0.0000000000000 -15.24539510000 T T T
0.0000000000000 0.0000000000000 -11.24136135000 T T T
0.0000000000000 0.0000000000000 -7.205030600000 T T T
0.0000000000000 0.0000000000000 -3.226315013000 T T T
0.0000000000000 0.0000000000000 0.6300797700000 T T T
0.0000000000000 0.0000000000000 4.4794101710000 T T T
0.0000000000000 0.0000000000000 8.3325220430000 T T T
0.0000000000000 0.0000000000000 12.180806930000 T T T
0.0000000000000 0.0000000000000 16.006583290000 T T T
0.0000000000000 0.0000000000000 19.710681050000 T T T
1.9274500000000 1.9274500000000 -17.28161871000 T T T
1.9274500000000 1.9274500000000 -13.25534343000 T T T
1.9274500000000 1.9274500000000 -9.212807025000 T T T
1.9274500000000 1.9274500000000 -5.195059547000 T T T
1.9274500000000 1.9274500000000 -19.27450000000 T T T
0.0000000000000 1.9274500000000 -17.35583797000 T T T
1.9274500000000 0.0000000000000 -17.35583797000 T T T
1.9274500000000 1.9274500000000 -15.25008352000 T T T
0.0000000000000 1.9274500000000 -13.20829567000 T T T
1.9274500000000 0.0000000000000 -13.20829567000 T T T
1.9274500000000 1.9274500000000 -11.22814862000 T T T
0.0000000000000 1.9274500000000 -9.230408398000 T T T
1.9274500000000 0.0000000000000 -9.230408398000 T T T
1.9274500000000 1.9274500000000 -7.209225899000 T T T
0.0000000000000 1.9274500000000 -5.184362696000 T T T
1.9274500000000 0.0000000000000 -5.184362696000 T T T
1.9274500000000 1.9274500000000 -3.200877516000 T T T
0.0000000000000 1.9274500000000 -1.289527347000 T T T
1.9274500000000 0.0000000000000 -1.289527347000 T T T
1.9274500000000 1.9274500000000 0.6282865260000 T T T
0.0000000000000 1.9274500000000 2.5574332770000 T T T
1.9274500000000 0.0000000000000 2.5574332770000 T T T
1.9274500000000 1.9274500000000 4.4808576310000 T T T
0.0000000000000 1.9274500000000 6.4077299330000 T T T
1.9274500000000 0.0000000000000 6.4077299330000 T T T
1.9274500000000 1.9274500000000 8.3339959670000 T T T
0.0000000000000 1.9274500000000 10.259035890000 T T T
1.9274500000000 0.0000000000000 10.259035890000 T T T
1.9274500000000 1.9274500000000 12.191693170000 T T T
0.0000000000000 1.9274500000000 14.125421870000 T T T
1.9274500000000 0.0000000000000 14.125421870000 T T T
1.9274500000000 1.9274500000000 16.055933090000 T T T
0.0000000000000 1.9274500000000 17.995229010000 T T T
1.9274500000000 0.0000000000000 17.995229010000 T T T
1.9274500000000 1.9274500000000 19.930292380000 T T T
1.9274500000000 1.9274500000000 -1.297512534000 T T T
1.9274500000000 1.9274500000000 2.5531009170000 T T T
1.9274500000000 1.9274500000000 6.4054283690000 T T T
1.9274500000000 1.9274500000000 10.259702960000 T T T
1.9274500000000 1.9274500000000 14.130634680000 T T T
1.9274500000000 1.9274500000000 18.038426420000 T T T

INCAR-------------------------------------------------------

SRO/STO
Starting parameters for this run:
NWRITE = 2 write-flag
ISTART = 0 job : 0-new, 1-cont, 2-samecut
ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const
INIWAV = 1 electr: 0-lowe 1-rand 2-diag

Electronic Relaxation:
# ENCUT = 440
PREC = accurate normal | accurate
ADDGRID = .T.
NELMDL = -10 number of delayed ELM steps
NELM = 300 number of ELM steps
EDIFF = 1E-06 energy stopping-criterion for ELM
LREAL = .F. real-space projection (.FALSE., .TRUE., On, Auto)
ALGO = Fast Normal, Fast, Very_Fast
NSIM = 4 NSIM bands are optimized simultaneously (IALGO=38 only)
# NBANDS = 50
LCHARG = .T. !! print charge file
LWAVE = .F. !!do not print wave file
LVTOT = .T. !!print totla local potential file
LDIPOL = .T. !!This tag switches on the potential correction mode
IDIPOL = 3 !!the dipole moment will be calculated only into the direction of lattice vector 3
# EFIELD = 0.1 ! Turn on EFIELD if you want to apply external electric field. (Volt / Angstrom )
DIPOL = 0.5 0.5 0.5
AMIN = 0.001

Ionic Relaxation:
NSW = 300 max number of geometry steps
IBRION = 1 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
EDIFFG = -0.01 force (eV/A) stopping-criterion for geometry steps
ISIF = 1 (1:force=y stress=trace only ions=y shape=n volume=n)
ISYM = 1 (1-use symmetry, 0-no symmetry)
POTIM = 0.20 initial time step for geo-opt (increase for soft sys)

DOS related values:
ISMEAR = 0 (-1-Fermi, 1-Methfessel/Paxton)
SIGMA = 0.05 broadening in eV

Your suggestions and comments are welcomed!
Thank you in advance for your help!

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 57 4 8

Posted: Wed Sep 04, 2024 2:03 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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