for this purpose I made my own k-lists by hand
and used the energies from the band structure (case.spaghetti_ene);
principally one can also use the case.energy files if one has a proper k-list.
What to use may depend on the format you like to have for the method you use to
analyse the E(k)
Dear wien 2k users ,
Greetings .
I am working on Heusler alloys for thermoelectric applications . During
literature survey I read a journal
Phys. Status Solidi A, 1–16 (2015) / DOI 10.1002/pssa.201532595.Gerhard H.
Fecher.
In this paper author has calculated effective mass for ZrNiSn. in
Dear Prof. Blaha and Prof. Fecher,
Thank you for kind advices. I tried to increase the convergence parameter and
had a good result!
If it is not enough in another compound, I will also try to increase the data
point from 5 to 7.
Best Regards,
Izumi Hase
tel: 029-861-5147 fax:
Dear Wien2k users,
I was calculating the transport properties for 2D material. In my results when
I represented the seebeck coeffecient as a function of the chemical potential,
I found discontinuty in the seebeck coefficient as I have many zero values for
it at different value of the chemical
Just a reminder, the elastic constants are calculated from second derivatives
of the energy,
therefore, the energy needs to be well converged also with respect to k points
and plane waves.
As Peter told, the RMS=0 sounds tempting, however, the error of a fitted
parameter is
proportional to
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