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 coefficient for > some compound

Re: [Wien] case.intrans file

2015-10-16 Thread Fecher, Gerhard
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. Adam

[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 f