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 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. ___
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: 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.atWWW: http://info.tuwien.ac.at/theochem/
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 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
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 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
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 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.atWWW: 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
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 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 -- Dr. Lukasz Plucinski ___ 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
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 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
