[Wien] Bandgap for NaCl and Ta2O5

[delamora]

Thank you Gavin,

I thought that to increase the energy axis you needed to increase emax in case.in1.

When opening DOS you get;

------------

Optional steps:

Edit case.in1 and specify a larger E-max (bottom of file)
------------

Now I see that there is a emax in case.int and in this simple case it worked


Now I have to check why I am getting a different bandgap in Ta2O5


Pablo

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gsabo at crimson.ua.edu>
Enviado: martes, 4 de septiembre de 2018 10:01:17 p. m.
Para: wien at 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 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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