Error EDDDAV: Call to ZHEGV failed. Returncode = 57 4 8
Posted: Thu Jul 10, 2008 9:05 am
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!
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!