did you give the correct Fermi energy for spaghetti ?
did you check e.g. case.scf or shorter case.scf2 whether it reports an
insulator behavior and a band gap ?
is your DOS Zero or only very small at the Fermi energy ?
Ciao
Gerhard
Dr. Gerhard H. Fecher
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Check EMAX in case.in1 AND case.inso
Eventually you may also have to increase NUME in SRC_lapws1/param.inc (and
recompile).
2. In DOS calculation When I include the SO in case.outputtup it can be found
'EMAX reduced due to lower HIGHEST BAND-minimum
EMIN, DE, EMAX: -0.5 0.00200
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did you check e.g. case.scf or shorter case.scf2 whether it reports an
insulator behavior and a band gap ?
if it reports a gap, what is its size ?
does it depend on the number of k-points ?
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and
at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Sorry, no idea. If it worked, then ignore it. Did it occur just once,
or many times?
If you see this type of message many times there could be some issues
with your cluster. Do a google search on failed to map segment from
shared object:Cannot allocate memory and you will find that this is
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