[Wien] Bandgap for NaCl and Ta2O5

[Gavin Abo]

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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