Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 2
Posted: Wed Mar 11, 2009 1:59 pm
Dear all,
I have been troubled by this error.
structure: CsCe2Cl7 (WICKOFF Pna2_{1} #33)
80 atoms per unit cell.
PAWPBE with the standard Ce.POTCAR (12 valence)
I am running a SCF to get DOS.
INCAR:
PREC = Normal
ISMEAR = 0
SIGMA = 0.05
ALGO=Normal
LREAL=.FALSE.
#AMIX=0.4
#BMIX=0.001
ISIF = 3
IBRION = 2
NSW = 0
NELMDL = 12
ISPIN = 2
LMAXMIX=6
#IALGO=48
LPLANE=.TRUE.
NPAR=4
LSCALU=.FALSE.
NSIM=4
ISYM = 2
LORBIT = 10
LCHARG = .TRUE.
LWAVE = .FALSE.
#NBANDS = 24
OUTPUT:
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.468655775615E+04 0.46866E+04 -0.20928E+05 13992 0.877E+02
DAV: 2 0.438411341675E+03 -0.42481E+04 -0.37086E+04 16508 0.239E+02
DAV: 3 -0.337189612854E+03 -0.77560E+03 -0.74655E+03 14728 0.104E+02
DAV: 4 -0.371778341399E+03 -0.34589E+02 -0.34407E+02 17952 0.231E+01
DAV: 5 -0.372802553578E+03 -0.10242E+01 -0.10184E+01 18464 0.372E+00
DAV: 6 -0.372829127090E+03 -0.26574E-01 -0.26476E-01 19256 0.590E-01
DAV: 7 -0.372830329967E+03 -0.12029E-02 -0.12022E-02 18768 0.107E-01
DAV: 8 -0.372830380870E+03 -0.50903E-04 -0.50879E-04 12688 0.187E-02
DAV: 9 -0.372830384838E+03 -0.39678E-05 -0.39657E-05 7472 0.707E-03
DAV: 10 -0.372830386216E+03 -0.13785E-05 -0.13776E-05 7184 0.430E-03
DAV: 11 -0.372830386928E+03 -0.71150E-06 -0.71034E-06 7168 0.295E-03
DAV: 12 -0.372830387313E+03 -0.38508E-06 -0.38525E-06 7168 0.212E-03 0.386E+01
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 2
I have used DAV, NELMDL=12, and LMAXMIX=6. I have checked and relaxed the structure which is correct and able to converge by using Ce_3.POTCAR (ZVAL=11). Note that the Ce_3.POTCAR runs well, but I get the above error when I used the standard Ce.POTCAR. Unfortunately I have to use this Ce.POTCAR to get the f-orbital in the band structure. Any help would be greatly appreciated since I will need to deal with Ce alotinthefuture. Thx.
I have been troubled by this error.
structure: CsCe2Cl7 (WICKOFF Pna2_{1} #33)
80 atoms per unit cell.
PAWPBE with the standard Ce.POTCAR (12 valence)
I am running a SCF to get DOS.
INCAR:
PREC = Normal
ISMEAR = 0
SIGMA = 0.05
ALGO=Normal
LREAL=.FALSE.
#AMIX=0.4
#BMIX=0.001
ISIF = 3
IBRION = 2
NSW = 0
NELMDL = 12
ISPIN = 2
LMAXMIX=6
#IALGO=48
LPLANE=.TRUE.
NPAR=4
LSCALU=.FALSE.
NSIM=4
ISYM = 2
LORBIT = 10
LCHARG = .TRUE.
LWAVE = .FALSE.
#NBANDS = 24
OUTPUT:
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.468655775615E+04 0.46866E+04 -0.20928E+05 13992 0.877E+02
DAV: 2 0.438411341675E+03 -0.42481E+04 -0.37086E+04 16508 0.239E+02
DAV: 3 -0.337189612854E+03 -0.77560E+03 -0.74655E+03 14728 0.104E+02
DAV: 4 -0.371778341399E+03 -0.34589E+02 -0.34407E+02 17952 0.231E+01
DAV: 5 -0.372802553578E+03 -0.10242E+01 -0.10184E+01 18464 0.372E+00
DAV: 6 -0.372829127090E+03 -0.26574E-01 -0.26476E-01 19256 0.590E-01
DAV: 7 -0.372830329967E+03 -0.12029E-02 -0.12022E-02 18768 0.107E-01
DAV: 8 -0.372830380870E+03 -0.50903E-04 -0.50879E-04 12688 0.187E-02
DAV: 9 -0.372830384838E+03 -0.39678E-05 -0.39657E-05 7472 0.707E-03
DAV: 10 -0.372830386216E+03 -0.13785E-05 -0.13776E-05 7184 0.430E-03
DAV: 11 -0.372830386928E+03 -0.71150E-06 -0.71034E-06 7168 0.295E-03
DAV: 12 -0.372830387313E+03 -0.38508E-06 -0.38525E-06 7168 0.212E-03 0.386E+01
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 2
I have used DAV, NELMDL=12, and LMAXMIX=6. I have checked and relaxed the structure which is correct and able to converge by using Ce_3.POTCAR (ZVAL=11). Note that the Ce_3.POTCAR runs well, but I get the above error when I used the standard Ce.POTCAR. Unfortunately I have to use this Ce.POTCAR to get the f-orbital in the band structure. Any help would be greatly appreciated since I will need to deal with Ce alotinthefuture. Thx.