Error during band structure calculation

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magal · #1 Post by **magal** » Wed Apr 11, 2012 1:23 pm

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

#2 Post by **admin** » Thu Apr 12, 2012 4:46 pm

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

magal · #3 Post by **magal** » Thu Apr 12, 2012 5:33 pm

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

ApolloYang · #4 Post by **ApolloYang** » Fri Apr 13, 2012 9:22 am

try ALGO = 48
and NELM=0