Re: [Wien] Chemical Potential Boltztrap

I'm NOT an expert on BoltzTraP, but I try to answer your questions below. I just started to use the Boltztrap program. I have read a lot of papers using this program but I still have some questions related with the input and output files. Firstly: In most of the published articles they

Re: [Wien] Laves C15 symmetry reduction

Thank you very much, Dr. Blaha! I will follow your suggestions to see how far I can go. Guoping On Mon, 27 Feb 2017, Peter Blaha wrote: The F cell is the correct cell !!! A "P" cell of an actually FCC cell is automatically a "supercell". However, with wien2k you cannot run (super)cells

[Wien] Wien2k-parallel calculation

Dear developers I am using WIEN2k module which I am using is in a supercomputer located elseware and I remotely use it. I don't have a way to create my own machine files, instead I use prepared machine files by them. They have linked those scripts to my interface with different options. (such

Re: [Wien] Laves C15 symmetry reduction

The F cell is the correct cell !!! A "P" cell of an actually FCC cell is automatically a "supercell". However, with wien2k you cannot run (super)cells with the same symmetry as the original cell, as wien2k has implemented on 48 symmetry operations. Suppose you create a 10x10x10 cell and want

[Wien] Laves C15 symmetry reduction

Dear Wien2k users and developers, I encounter a problem with Wien symmetry operation that I could not find an answer from mailing list. I have an intermetallic rare-earth compound, CeFe2, which has C15 cubic Laves phase of MgCu2, with group symmetry No. 227, and with Z=8 in the conventional

[Wien] Chemical Potential Boltztrap

Dear Wien2k useres, I just started to use the Boltztrap program. I have read a lot of papers using this program but I still have some questions related with the input and output files. Firstly: In most of the published articles they represent the seebeck coefficient as a function of the