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Error during band structure calculation
Posted: Wed Apr 11, 2012 1:23 pm
by magal
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
Posted: Thu Apr 12, 2012 4:46 pm
by admin
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
Error during band structure calculation
Posted: Thu Apr 12, 2012 5:33 pm
by magal
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
Error during band structure calculation
Posted: Fri Apr 13, 2012 9:22 am
by ApolloYang
try ALGO = 48
and NELM=0