[Wien] Bandgap for NaCl and Ta2O5

[delamora]

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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