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 experts could modify lapwdm to print what's needed into some output file :-) I would love to do it myself, but it's really beyond my expertise. Regards, Lukasz > 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: >> 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 then do the lapwdm? >> >> Regards, >> Lukasz >> >> >> >> >> >> >> >> On 4/1/2014 10:45 AM, Peter Blaha wrote: >>> 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 likely you want the individual components for each k-point >> and eigenvalues, one would need to check where they are in the code and >> print them. >>> >>> PS: In case you want the 3D-magnetization density of all components, >>> you >> should clearly go for the WIENncm code.... >>> >>> >>> On 04/01/2014 10:02 AM, Robert Laskowski wrote: >>>> 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 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 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 collinear code. >>>>>> >>>>>> regards >>>>>> >>>>>> Robert >>>>>> >>>>>> >>>>>> >>>>>> On 31 March 2014 AM 5:13:02 pl...@physics.ucdavis.edu wrote: >>>>>>> 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 you can provide me some good hint! >>>>>>> >>>>>>> Regards, >>>>>>> Lukasz >>>>>>> >>>>>>> _______________________________________________ >>>>>>> Wien mailing list >>>>>>> Wien@zeus.theochem.tuwien.ac.at >>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>> SEARCH the MAILING-LIST at: >>>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>>>> -- >>>>>> ================================================== >>>>>> Dr. Robert Laskowski >>>>>> >>>>>> Senior Scientist, Materials Science & Engineering Department >>>>>> Institute of High Performance Computing, A*STAR >>>>>> 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 >>>>>> Tel(Off): +65. 64191493 Fax: +65. 64632536 >>>>>> ================================================= >>>>>> >>>>>> ________________________________ >>>>>> >>>>>> This email is confidential and may be privileged. If you are not the >>>>>> intended recipient, please delete it and notify us immediately. >> Please do >>>>>> not copy or use it for any purpose, or disclose its contents to any >> other >>>>>> person. Thank you. >>>>>> _______________________________________________ >>>>>> Wien mailing list >>>>>> Wien@zeus.theochem.tuwien.ac.at >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> SEARCH the MAILING-LIST at: >>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>>> >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>> -- >>>> ================================================== >>>> Dr. Robert Laskowski >>>> >>>> Senior Scientist, Materials Science & Engineering Department >>>> Institute of High Performance Computing, A*STAR >>>> 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 >>>> Tel(Off): +65. 64191493 Fax: +65. 64632536 >>>> ================================================= >>>> >>>> ________________________________ >>>> >>>> This email is confidential and may be privileged. If you are not the >> intended recipient, please delete it and notify us immediately. Please >> do not copy or use it for any purpose, or disclose its contents to any >> other person. Thank you. >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html