Re: [Wien] FM + SOC + spin quantization axis

Dear Peter, Sure I want a single eigenvalugeneral k-point! Thank you for your hint, I will test it within the next few days. In general I have a feeling it might be that such effects will become relevant soon, especially if one thinks of TIs+ferromagnets and similar systems. So maybe one of the

Re: [Wien] FM + SOC + spin quantization axis

Yes, with some care one could use a single k-point AND a single eigenvalue (this is what you want ?) Do not use TETRA in case.in2 and probably -all e1 e2 could create a weight file such that lapwdm takes then only one eigenvalue. On 04/01/2014 04:36 PM, pl...@physics.ucdavis.edu wrote:

Re: [Wien] FM + SOC + spin quantization axis

Hello Robert, Thank you for the quick answer. Does it mean, that the standard version of Wien2k cannot do this? Regards, Lukasz Hi, for that you need to compute whole spin density matrix, from it you can extract all components of the spin magnetization. However spin collinear code

Re: [Wien] FM + SOC + spin quantization axis

Hi, correct, you may try to use non-collinear port WIENNCM, but it is not mpi parallel, so it is practical with smaller cases only, and has not been touched for long time. regards Robert On 01 April 2014 AM 12:15:20 pl...@physics.ucdavis.edu wrote: Hello Robert, Thank you for the quick

Re: [Wien] FM + SOC + spin quantization axis

I guess in principle the lapwdm program of standard WIEN2k has all the information, but it prints only the integrated quantities summed over the BZ. (create a case.indmc file with d-for your atom(s) and run x lapwdm -up -so You can see in case.scfdmup the total moments as vector. Since most

Re: [Wien] FM + SOC + spin quantization axis

Dear Robert, Peter, Thank you for quick and helpful comments. I will not be able to modify the code anytime soon, but this is ok :-) I need it for bulk bcc Fe, so everything is very quick. Can I maybe use some trick? Will it e.g. work if I do one extra scf iteration with a single k-point, and

[Wien] FM + SOC + spin quantization axis

Dear All, When doing only SOC calculation, one defines the spin quantization axis when running initso. But how about FM + SOC? All is good as long as one plots spin projected on the magnetization easy axis. But how to e.g. define magnetization along 001 and plot spin projected on 100? I hope

Re: [Wien] FM + SOC + spin quantization axis

Hi, for that you need to compute whole spin density matrix, from it you can extract all components of the spin magnetization. However spin collinear code computes only diagonal part of the matrix, therefore only z component can be determined. To get x and y you would have to go for non