Re: [Wien] case.intrans file

Dear Sadek For the intrans file you have to use your scf file, from where you have to take the Fermi energy as well as number of electrons. rgards sikander On Fri, Oct 16, 2015 at 7:42 AM, wrote: > Dear All, > I want to use the BoltzTrap to calculate the transport

Re: [Wien] berryPI

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Nilofar, Oleg, and Peter, I cannot say for sure whether w2w will work with HF because I have never tried it, and do not know too much about how an HF calculation works in Wien2k. If, as Peter says On 10/15/2015 09:30 PM, Peter Blaha wrote: > I

[Wien] case.intrans file

Dear All, I want to use the BoltzTrap to calculate the transport coefficient for some compounds. So at first I tried to run it for the Bi2Te3 example. In the Case.intrans, Bi2Te3.intrans, file in the third row we have to insert the number of valence elctrons. I thought that we can get this number

Re: [Wien] case.intrans file

Maybe it is just the number of electrons in the occupied bands that are analysed, there may be some more "valence" bands below the energy window you can check it from the DOS by integrating it only from the bottom of the energy window up to the Fermi energy Ciao Gerhard DEEP THOUGHT in D.