Re: [Wien] Interstitial magnetic moment
that's exactly what I need as information, thank you very much Le ven. 19 avr. 2019 à 18:07, delamora a écrit : > Free electrons do not contribute to the magnetic moment, this magnetic > moment is due to localized electrons around atoms, but go out of the MT > sphere. > > -- > *De:* Wien en nombre de Wien2k > User > *Enviado:* viernes, 19 de abril de 2019 07:01 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* Re: [Wien] Interstitial magnetic moment > > i have a metal but I also want to interpret the value of the interstitial > moment and say that it is because of the mettalic behavior? is it true or > not? otherwise I have verfier the strcture of band and I have a metal. > > Thank you > > Le ven. 19 avr. 2019 à 13:34, Laurence Marks a > écrit : > > No it does not. > > To work out what is going on *you* (note bold) should look at the DOS > and/or the output files, in particular case.scf2up/dn and case.scfm. > > On Fri, Apr 19, 2019 at 12:15 PM Wien2k User > wrote: > > Dear WIEN2k users; > > does a relatively large value (1muB-2muB) of the interstitial magnetic > moment mean a metallic behavior of the material as a result of the presence > of electrons in this region? if it is no, what is the origin of this value? > > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > ___ > 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 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] Interstitial magnetic moment
Free electrons do not contribute to the magnetic moment, this magnetic moment is due to localized electrons around atoms, but go out of the MT sphere. De: Wien en nombre de Wien2k User Enviado: viernes, 19 de abril de 2019 07:01 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Interstitial magnetic moment i have a metal but I also want to interpret the value of the interstitial moment and say that it is because of the mettalic behavior? is it true or not? otherwise I have verfier the strcture of band and I have a metal. Thank you Le ven. 19 avr. 2019 à 13:34, Laurence Marks mailto:l-ma...@northwestern.edu>> a écrit : No it does not. To work out what is going on you (note bold) should look at the DOS and/or the output files, in particular case.scf2up/dn and case.scfm. On Fri, Apr 19, 2019 at 12:15 PM Wien2k User mailto:wien2k.u...@gmail.com>> wrote: Dear WIEN2k users; does a relatively large value (1muB-2muB) of the interstitial magnetic moment mean a metallic behavior of the material as a result of the presence of electrons in this region? if it is no, what is the origin of this value? -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu<http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent<http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ 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 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] Interstitial magnetic moment
i have a metal but I also want to interpret the value of the interstitial moment and say that it is because of the mettalic behavior? is it true or not? otherwise I have verfier the strcture of band and I have a metal. Thank you Le ven. 19 avr. 2019 à 13:34, Laurence Marks a écrit : > No it does not. > > To work out what is going on *you* (note bold) should look at the DOS > and/or the output files, in particular case.scf2up/dn and case.scfm. > > On Fri, Apr 19, 2019 at 12:15 PM Wien2k User > wrote: > >> Dear WIEN2k users; >> >> does a relatively large value (1muB-2muB) of the interstitial magnetic >> moment mean a metallic behavior of the material as a result of the presence >> of electrons in this region? if it is no, what is the origin of this value? >> > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > ___ > 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] Interstitial magnetic moment
No it does not. To work out what is going on *you* (note bold) should look at the DOS and/or the output files, in particular case.scf2up/dn and case.scfm. On Fri, Apr 19, 2019 at 12:15 PM Wien2k User wrote: > Dear WIEN2k users; > > does a relatively large value (1muB-2muB) of the interstitial magnetic > moment mean a metallic behavior of the material as a result of the presence > of electrons in this region? if it is no, what is the origin of this value? > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___ 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] Interstitial magnetic moment
Dear WIEN2k users; does a relatively large value (1muB-2muB) of the interstitial magnetic moment mean a metallic behavior of the material as a result of the presence of electrons in this region? if it is no, what is the origin of this value? ___ 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] interstitial magnetic moment in AFM calculations
Dear WIEN developers and users: [Questions] Why wasn't the interstitial magnetic moment (MMINT) constrained to zero in runafm_lapw calculations? Is this a bug in runafm_lapw or something else? [Symptoms] - I am running wien2k_14.2 on a linux cluster with ifort_12.1.3 compiler plus MKL. - All my calculations converged to -cc 0.0001 and -ec 0.5. - The purpose of my calculations is to test runafm_lapw. - During init_lapw, afminput was run successfully and a correct case.inclmcopy was generated. Test 1: - After runafm_lapw, all atomic magnetic moments meet the AFM requirement, e.g., MMI001=3, MMI002=-3, MMI003=0... So far, it seems perfect. - The problem is the existence of substantial interstitial magnetic moment: MMINT=-1,ENE= -43408.62068 - runsp_lapw *subsequently* converged to a metastable ferrimagnetic state: MMI001=1.9, MMI002=-2.3, MMINT=0.1, ENE= -43407.99546 Test 2: - runsp_lapw from A to Z (without runafm_lapw) converged to a nearly true AFM state with MMI001=1.43896, MMI002=-1.43882, MMINT=0.5,ENE=-43408.34858 which is about 30meV per magnetic atom lower in energy than the nonmagnetic state (ENE=-43408.33109). Test 3: - Then, runafm_lapw starting from the nearly true AFM state obtained in Test 2, the results of Test 1 were reproduced. Regards, Weiguo Yin Condensed Matter Theory Group Condensed Matter Physics and Materials Science Department Brookhaven National Laboratory Upton, New York 11973-5000 USA ___ 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] interstitial magnetic moment in AFM calculations
Seems your case.inclmcopy file is NOT correct. In some cases the opposite can happen, namely that runsp yields a ferrimagnetic state, but runafm must yield :MMTOT=0 (when the inclmcopy file is correct). However, I do not really understand your messages about MMI001=3 (it is never integer inside the atomic spheres) and you did not report :MMTOT. Am 15.04.2015 um 21:07 schrieb Yin, Weiguo: Dear WIEN developers and users: [Questions] Why wasn't the interstitial magnetic moment (MMINT) constrained to zero in runafm_lapw calculations? Is this a bug in runafm_lapw or something else? [Symptoms] - I am running wien2k_14.2 on a linux cluster with ifort_12.1.3 compiler plus MKL. - All my calculations converged to -cc 0.0001 and -ec 0.5. - The purpose of my calculations is to test runafm_lapw. - During init_lapw, afminput was run successfully and a correct case.inclmcopy was generated. Test 1: - After runafm_lapw, all atomic magnetic moments meet the AFM requirement, e.g., MMI001=3, MMI002=-3, MMI003=0... So far, it seems perfect. - The problem is the existence of substantial interstitial magnetic moment: MMINT=-1,ENE= -43408.62068 - runsp_lapw *subsequently* converged to a metastable ferrimagnetic state: MMI001=1.9, MMI002=-2.3, MMINT=0.1, ENE= -43407.99546 Test 2: - runsp_lapw from A to Z (without runafm_lapw) converged to a nearly true AFM state with MMI001=1.43896, MMI002=-1.43882, MMINT=0.5,ENE=-43408.34858 which is about 30meV per magnetic atom lower in energy than the nonmagnetic state (ENE=-43408.33109). Test 3: - Then, runafm_lapw starting from the nearly true AFM state obtained in Test 2, the results of Test 1 were reproduced. Regards, Weiguo Yin Condensed Matter Theory Group Condensed Matter Physics and Materials Science Department Brookhaven National Laboratory Upton, New York 11973-5000 USA ___ 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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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
