Are you using ELPA? WIEN2k 18.2 usersguide on page 129 says:
"Note: When using ELPA for MPI-parallel computations EMAX does NOT
determine the largest eigenvalue and is ignored. To increase the number
of computed eigenvalues in that case you have to increase nband."
Does it maybe need increased in case.int or does case.output* file(s)
give any hints (like 'EMAX reduced' messages):
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07375.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06538.html
On 9/4/2018 8:32 PM, delamora wrote:
Dear WIEN2k community
I calculated NaCl and tried to do DOS, and the plot had a maximum in
the Energy axis of 7eV, so I incremented the values of emax and nband;
K-VECTORS FROM UNIT:4 -9.0 20.5 35 emin / de (emax=Ef+de)
/ nband
but I did not get a larger value fir the energy axis
Last year I calculated the bandgap using mBJ for Ta2O5 and I got a
value of 3.6eV, which seems correct
Now, with the WIEN2k 18.1 I got a gap of 1.4eV, I am using mBJ option
0 and with SO
Yours
Pablo de la Mora
Pablo de la Mora
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