[Wien] Regarding Magnetocrystalline Anisotropy Energy

Dear All, I generated trilayer slabs (Fe/Ti/Co) using structeditor and SCF was done. I want to know how calculate magnetocrystalline anisotropy energy(MCA) using WIEN2k. Thanks and Regards Vishal Jain Research Scholar Department of Physics MLSU, Udaipur __

[Wien] Problem with qtl program in wien2k-13

Dear wien2k developers and users, I have installed wien2k ver. 13 in a cluster computer. which consists of several nodes and compiled with ifort compiler and using local scratch folder. I tested the package in our system using TiC structure. Everything is running well except when I run "x qtl -p"

Re: [Wien] wien2k with conventional cell?

Dear Oleg Thank you so much. This is exactly what I want to know. Once a time, I thought to have wien2k to skip the symmetry analysis, however, I encountered some other problem originated from doing so. Your suggestion is much better. thanks, Gang On 28 Oct 2013, at 22:22, Oleg Rubel wro

Re: [Wien] wien2k with conventional cell?

Hello, here is an example of structure file for GaAs. It has a zinc-blende structure with 2-atom primitive cell or 8-atom conventional cell. The key is to label atoms (Ga1, Ga2, etc.) in order to avoid their recognition as equivalent spices. Please note that such a structure will have lower

[Wien] wien2k with conventional cell?

Dear wien2k experts: I am wondering if it is possible for wien2k to run with conventional cell instead of primitive cell? If it is, could anyone figure out to me how this is realized in practice. thanks, Gang ___ Wien mailing list Wien@zeus.theochem

[Wien] struct2cif for diamond lattice

Dear wien2k community, There might be a small bug in struct2cif, as it crashes on this test: cp $WIENROOT/example_struct_files/silicon.struct test.struct x sgroup cp test.struct_sgroup test.struct x struct2cif " Error, displacment 0.750 not understood Error with symmetry"

Re: [Wien] valence bands touch fermi level in half-metallic heusler alloys

why do you expect a problem ? what compound ? did you check the literature ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ===

[Wien] valence bands touch fermi level in half-metallic heusler alloys

Hello everyone I am getting the minority spin band structure of a half metallic heusler alloy with valance band maximum just touching the fermi ( shows a little density of states at fermi). Can anybody suggest me what the problem might be or the calculations are right? I hope i will get the soluti

Re: [Wien] two questions about NMR calculations

If you sum the :NMRTOT from energy windows, the result should be equal to the total shielding. The same concerns NMRSPH. It these does not sum up it may indicate that there is a problem with the code or you are missing some states in the sum. The difference between NMRTOT and NMRSPH gives the co

Re: [Wien] two questions about NMR calculations

Dear Robert， It is so great to have the response from you, I have carefully read your series publications about NMR chemical shift calculations using WIEN2k on Physical Review B, which are so helpful. Using the borate mineral of probatite (CaNa[B5O7(OH)4].3H20) as an example, I am going to inv