case it worked
Now I have to check why I am getting a different bandgap in Ta2O5
Pablo
De: Wien en nombre de Gavin Abo
Enviado: martes, 4 de septiembre de 2018 10:01:17 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] Bandgap for NaCl and Ta2O5
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 incre
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
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