hajar.nejatip...@yahoo.com:
> Hello,
>
> I have a question about hybrid functionals in Wien2k.
> As written in user guide, there are two possible choices for alpha
> parameter in LDA-Fock alpha hybrid functional, alpha=0.35 and alpha=0.5.
> I want to know, is it possible to sele
Hello,
I have a question about hybrid functionals in Wien2k.As written in user guide,
there are two possible choices for alpha parameter in LDA-Fock alpha hybrid
functional, alpha=0.35 and alpha=0.5.I want to know, is it possible to select
different alpha values in LDA-Fock alpha functional or
Dear Peter Blaha and Laurence Marks
thank you so much for your help.
(1) I structed my structure in this way: by using of lattice
parameter of Ti2C layer the diameter of nanotube was be determined. C
and Ti atoms were located on their site by the polar coordinates. the
atoms located on coaxial
Dear P. Blaha and WIEN2K users
I wanted to optimize volume of ti2c nanotube but i received
some errors in lapw1 and lapw2. I used recommends in mailing list
for example i used different RMTs for Ti and C, or changed energy
parameter of one atom or deleted those line in case.in1 or set energy
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