Re: [Wien] Bandgap for NaCl and Ta2O5

2018-09-04 Thread 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

[Wien] Bandgap for NaCl and Ta2O5

2018-09-04 Thread 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 20.535 emin / de (emax=Ef+de) / nband but I did not get a larger value fir the energy axis