Hi
During calculations of band structure of gaAs nanowire, in the second run following error appear:
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4**
Can someone tell me what it means and how to solve that problem?
Marta
Error during band structure calculation
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Error during band structure calculation
Last edited by magal on Wed Apr 11, 2012 1:23 pm, edited 1 time in total.
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Error during band structure calculation
please specify "in the second run"
which input settings did you use for that run?
probably your input lead to a Hamiltonian which cound not be diagonalized
which input settings did you use for that run?
probably your input lead to a Hamiltonian which cound not be diagonalized
Last edited by admin on Thu Apr 12, 2012 4:46 pm, edited 1 time in total.
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Error during band structure calculation
The first run is to generates a high quality charge density using a few k-points in a static selfconsistent run. Second run is to perform a non-selfconsistent calculation using the previously obtained CHGCAR file.
The INCAR file (for second run) is as follows:
SYSTEM = GaAs
ISTART = 1
ICHARG = 11
ALGO = Fast
ISPIN = 1
LREAL = Auto
PREC = High
Ionic Relaxation
ISIF = 2
NSW = 0
IBRION = 2
EDIFFG = -0.01
DOS related values:
ISMEAR = 0
SIGMA = 0.05
LCHARG = .TRUE.
LWAVE = .TRUE.
LPLANE = .TRUE.
NPAR = 1
NSIM = 8
The INCAR file (for second run) is as follows:
SYSTEM = GaAs
ISTART = 1
ICHARG = 11
ALGO = Fast
ISPIN = 1
LREAL = Auto
PREC = High
Ionic Relaxation
ISIF = 2
NSW = 0
IBRION = 2
EDIFFG = -0.01
DOS related values:
ISMEAR = 0
SIGMA = 0.05
LCHARG = .TRUE.
LWAVE = .TRUE.
LPLANE = .TRUE.
NPAR = 1
NSIM = 8
Last edited by magal on Thu Apr 12, 2012 5:33 pm, edited 1 time in total.
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Error during band structure calculation
try ALGO = 48
and NELM=0
and NELM=0
Last edited by ApolloYang on Fri Apr 13, 2012 9:22 am, edited 1 time in total.