Dear Wien2k Users,
While performing the Optical Properties Calculation for Cu2ZnGeS4 bulk system I
have received this error. The k-points calculated by mBJ calculations are 102.
When I change the value of 9 which is the value of NKMAX in Cu2ZnGeS4.inop
file to some higher number more than
Dear all,
We are glad to inform that we have successfully installed WIEN2k_14.2
in the SAMSUNG laptop computer having openSUSE Linux. We could
successfully compute the DOS, band structure and electron density of
TiC example. We hope to go well with rest of examples and get into our
dear WIEN2K users
I am working on Mn2NbAs compound. I can volume optimize the structure
successfully and then obtain equilibrium lattice parameter. But i have a
problem when i want to run the compound with the equilibrium lattice
parameter. actually the charge convergence fluctuate around
dear all
I am working on Mn2NbAs compound. I can volume optimize the structure
successfully and then obtain equilibrium lattice parameter. But i have a
problem when i want to run the compound with the equilibrium lattice
parameter. actually the charge convergence fluctuate around 0.02 and
dear GavinThank a lot for your reply.
But i have an question. Sometimes there are more than one gap in DOS. Now
which gap must be considered as separation gap (i.e separate of valence and
semi-core) or esepar0.Can the value of energy that mentioned in scf2 as Energy
to separate low and high
See slide 16 in the file at
http://www.wien2k.at/events/ws2008/talks/Blaha.pdf . In the figure, it
can be seen that small gaps are skipped in the search when the value of
E-separ0 (esepar0) is set slightly larger than small gaps, such that
E-separ (Energy to separate low and high
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