Re: [Wien] case.intrans file

2015-10-16 Thread sikander Azam
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

[Wien] case.intrans file

2015-10-16 Thread Hannan.Sadek
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

2015-10-16 Thread Fecher, Gerhard
. Oktober 2015 16:42 An: A Mailing list for WIEN2k users Betreff: [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 r