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
[Wien] Reg: How to find the Stoner parameter in stoner criteria?
Dear WIEN2k, Stoner criteria is IN(EF)/= 1. In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter. I want to know how to calculate this Stoner parameter from first principles calculations. Thank you in advance. ___ 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] Reg: How to find the Stoner parameter in stoner criteria?
i think that you have to first calculate nonspin polarized DOS of the metal atom in the structure. Then you know the DOS value and you can use it for further calculation. 1 Nisan 2014 Salı tarihinde, Peram sreenivasa reddy peramsreeni...@gmail.com yazdı: Dear WIEN2k, Stoner criteria is IN(EF)/= 1. In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter. I want to know how to calculate this Stoner parameter from first principles calculations. Thank you in advance. -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 ___ 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] Reg: How to find the Stoner parameter in stoner criteria?
Dear Telem Unsal, I know that Density of states for non magnetic case. But i want to know how to calculate I (Stoner parameter value). Thanking you. On Tue, Apr 1, 2014 at 8:39 PM, Telem Unsal telemun...@gmail.com wrote: i think that you have to first calculate nonspin polarized DOS of the metal atom in the structure. Then you know the DOS value and you can use it for further calculation. 1 Nisan 2014 Salı tarihinde, Peram sreenivasa reddy peramsreeni...@gmail.com yazdı: Dear WIEN2k, Stoner criteria is IN(EF)/= 1. In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter. I want to know how to calculate this Stoner parameter from first principles calculations. Thank you in advance. -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 ___ 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
[Wien] Error with case.vectorhfup_old
Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual section 4.5.8 so I think the input files are OK. The problem arises when starting the HF calculation. The case.vectorhfup_old file is not found. In my configuration, the calculations are performed in the /scratch/WIEN2K/case directory but the vector files are stored in the /scratch/WIEN2k one. I have noticed that in runsp_lapw, in the various sections dealing with the -hf option, the variable $scratch is not invoked before the various case.vector files. So I was wondering if the problem was there or not. Thank you for your help. Best regards Pascal attachment: pascal_boulet.vcf___ 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] Error with case.vectorhfup_old
Looking into a definition file can help to narrow down the problem: $ echo $SCRATCH $ cat lapw1.def $ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.frwrote: Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual section 4.5.8 so I think the input files are OK. The problem arises when starting the HF calculation. The case.vectorhfup_old file is not found. In my configuration, the calculations are performed in the /scratch/WIEN2K/case directory but the vector files are stored in the /scratch/WIEN2k one. I have noticed that in runsp_lapw, in the various sections dealing with the -hf option, the variable $scratch is not invoked before the various case.vector files. So I was wondering if the problem was there or not. Thank you for your help. Best regards Pascal ___ 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] Error with case.vectorhfup_old
Dear Oleg, Yes, you are right: the scratch path is appended. So I do not understand what's going on. I'm going to set the scratch directory as the working directory. Thank you Pascal Oleg Rubel oru...@lakeheadu.ca wrote:Looking into a definition file can help to narrow down the problem: $ echo $SCRATCH$ cat lapw1.def$ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.fr wrote: Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual section 4.5.8 so I think the input files are OK. The problem arises when starting the HF calculation. The case.vectorhfup_old file is not found. In my configuration, the calculations are performed in the /scratch/WIEN2K/case directory but the vector files are stored in the /scratch/WIEN2k one. I have noticed that in runsp_lapw, in the various sections dealing with the -hf option, the variable $scratch is not invoked before the various case.vector files. So I was wondering if the problem was there or not. Thank you for your help. Best regards Pascal ___ 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 - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50___ 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] Reg: How to find the Stoner parameter in stoner criteria?
Maybe, you will find the following references helpful. As far as I know, Wien2k still does not output the Stoner parameter [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04711.html]. There are at least two different methods to calculate the Stoner parameter [http://theory.mse.cornell.edu/Magnetism.pdf (slide 9)]. 1) For the first method, the Stoner parameter is estimated from the equation I = delta_ex/m where delta_ex is the exchange splitting and m is the total magnetic moment per atom [Dissertation titled Theory of Adsorption, Diffusion and Spinpolarization of Mn on Si(001) and Si(111) Substrates at http://www.diss.fu-berlin.de/diss/servlets/MCRFileNodeServlet/FUDISS_derivate_2402/ (Chapter 3, page 43)]. 2) For the second method, fixed spin moment (FSM) calculations are performed [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04699.html]. The obtained E versus m data is fitted to a polynomial equation to extract I [http://dx.doi.org/10.1103/PhysRevB.74.014416 (page 3), http://www.wien2k.at/reg_user/mailing_list/wien-digest.archive/summary_2002_II (search keyword stoner for the post by Mazin)]. On 4/1/2014 8:39 AM, Peram sreenivasa reddy wrote: Dear WIEN2k, Stoner criteria is IN(EF)/= 1. In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter. I want to know how to calculate this Stoner parameter from first principles calculations. Thank you in advance. ___ 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] Error with case.vectorhfup_old
The problem that you are seeing for your spin polarized case is probably the same as was previously reported for a non-spin polarized case: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html On 4/1/2014 1:03 PM, Pascal BOULET wrote: Dear Oleg, Yes, you are right: the scratch path is appended. So I do not understand what's going on. I'm going to set the scratch directory as the working directory. Thank you Pascal Oleg Rubel oru...@lakeheadu.ca wrote: Looking into a definition file can help to narrow down the problem: $ echo $SCRATCH $ cat lapw1.def $ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.fr mailto:pascal.bou...@univ-amu.fr wrote: Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual section 4.5.8 so I think the input files are OK. The problem arises when starting the HF calculation. The case.vectorhfup_old file is not found. In my configuration, the calculations are performed in the /scratch/WIEN2K/case directory but the vector files are stored in the /scratch/WIEN2k one. I have noticed that in runsp_lapw, in the various sections dealing with the -hf option, the variable $scratch is not invoked before the various case.vector files. So I was wondering if the problem was there or not. Thank you for your help. Best regards Pascal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 mailto: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 mailto:wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ 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] Reg: How to find the Stoner parameter in stoner criteria?
Dear Gavin Abo Sir, Thank you very much for your replay. I will go through it and get back to you. Thank you. On Wed, Apr 2, 2014 at 5:17 AM, Gavin Abo gs...@crimson.ua.edu wrote: Maybe, you will find the following references helpful. As far as I know, Wien2k still does not output the Stoner parameter [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg04711.html]. There are at least two different methods to calculate the Stoner parameter [http://theory.mse.cornell.edu/Magnetism.pdf (slide 9)]. 1) For the first method, the Stoner parameter is estimated from the equation I = delta_ex/m where delta_ex is the exchange splitting and m is the total magnetic moment per atom [Dissertation titled Theory of Adsorption, Diffusion and Spinpolarization of Mn on Si(001) and Si(111) Substrates at http://www.diss.fu-berlin.de/diss/servlets/MCRFileNodeServlet/FUDISS_ derivate_2402/ (Chapter 3, page 43)]. 2) For the second method, fixed spin moment (FSM) calculations are performed [http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg04699.html]. The obtained E versus m data is fitted to a polynomial equation to extract I [http://dx.doi.org/10.1103/PhysRevB.74.014416 (page 3), http://www.wien2k.at/reg_user/mailing_list/wien-digest. archive/summary_2002_II (search keyword stoner for the post by Mazin)]. On 4/1/2014 8:39 AM, Peram sreenivasa reddy wrote: Dear WIEN2k, Stoner criteria is IN(EF)/= 1. In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter. I want to know how to calculate this Stoner parameter from first principles calculations. Thank you in advance. ___ 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
