Re: [Wien] not reproducing MM in Cr
Thank you Prof Fecher and Dobysheva for quick reply Yes, have 2 different MMI with opposite sign and the total moment is vanishing: ENE: -4203.54292098 MMTOT: 0.0 MMI001: 1.22740 MMI002: -1.22701 But these are not in accordance with the exercise 5 mentioned at I was trying to reproduce the results as mentioned in exercise 5 http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf I got almost same ENE and MMI but not in agreement with reporthed in avove link (exc. - 5). Where I am doing mistack?? I am using lates version of Wien2k and latest version of MKL+ifort on Lanovo laptop. *** It was mentioned in UG at page no 46 in 4.5.4 that if we flip our spin in case.inst then we can run a simple runsp_lapw calculation for AFM calculation and following it I flipped spin in *.inst and proceeded with simple runsp_lapw -cc 0.001 -NI command. and got the results mentioned above. Now I tried in addition to previous procedure (fliped spins in Cr.inst, SP-yes, AFM-yes and inclmcopy file was generated. Then I runafm_lapw -cc 0.001 -NI ENE: -4203.54292480 MMTOT: 0.0 MMI001: 1.22580 MMI002: -1.22580 Now we that the difference in energy is in last three digit and in MMI at third digit after point for both procedures. But according to "UG page no 46 in 4.5.4" both should be same. This minor difference indicates any problem?? Sincerely Bhamu *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977* On Fri, Oct 9, 2015 at 3:26 PM, Fecher, Gerhard wrote: > for AFM you should have 2 different MMI with opposite sign and the total > moment has to vanish. > e.g.: > --- MMT --- > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.1 > > --- atom dependend parameter MMI --- > :MMI001: MAGNETIC MOMENT IN SPHERE 1=1.39907 > ... > :MMI002: MAGNETIC MOMENT IN SPHERE 2= -1.39907 > > > if you have MMI equal to ZERO then you do not have a magnetic solution et > all, or what does it mean "a FM calculation" with Zero moment > > > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [ > kcbham...@gmail.com] > Gesendet: Freitag, 9. Oktober 2015 11:42 > An: A Mailing list for WIEN2k users > Betreff: [Wien] not reproducing MM in Cr > > Dear Prof Blaha and others > > I tried to reproduce MMI001 in case of AFM calculation using Cr atom > example but I could not reproduced it. > What I followed is > initialized with: spin defined in Case.inst as up and down: 5000k points, > shift in k mesh, sp calculation-yes, AFM calculation-No. Then runsp_lapw > -cc 0.001 -NI > > Sample of Cr.inst is listed below and Cr.struct file is attached > > Cr > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,1.0 N > 3,-3,0.0 N > 4,-1,1.0 N > 4,-1,0.0 N > Cr > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,0.0 N > 3,-3,1.0 N > 4,-1,0.0 N > 4,-1,1.0 N > > END of input (instgen_lapw) > > For AFM calculation: > ENE: -4203.54297869 > MMI001: 1.22743 > > For FM calculation I got reasonable results : > I got ENE -2101.76760659 > MMI 0.000 > > Sincerely > > Dr. K. C. Bhamu > (UGC-Dr. D. S. Kothari Postdoc Fellow) > Department of Physics > Goa University, Goa-403 206 > India > Mob. No. +91-9782911977 > ___ > 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] not reproducing MM in Cr
09.10.2015 12:42, Dr. K. C. Bhamu wrote: For AFM calculation: MMI001: 1.22743 If you do a GGA calculation you obtain for Cr more than one (but good lattice parameters), in LDA calculation you obtain around 0.4 (but lattice parameters a bit farther from experiment). Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] not reproducing MM in Cr
for AFM you should have 2 different MMI with opposite sign and the total moment has to vanish. e.g.: --- MMT --- :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.1 --- atom dependend parameter MMI --- :MMI001: MAGNETIC MOMENT IN SPHERE 1=1.39907 ... :MMI002: MAGNETIC MOMENT IN SPHERE 2= -1.39907 if you have MMI equal to ZERO then you do not have a magnetic solution et all, or what does it mean "a FM calculation" with Zero moment Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Freitag, 9. Oktober 2015 11:42 An: A Mailing list for WIEN2k users Betreff: [Wien] not reproducing MM in Cr Dear Prof Blaha and others I tried to reproduce MMI001 in case of AFM calculation using Cr atom example but I could not reproduced it. What I followed is initialized with: spin defined in Case.inst as up and down: 5000k points, shift in k mesh, sp calculation-yes, AFM calculation-No. Then runsp_lapw -cc 0.001 -NI Sample of Cr.inst is listed below and Cr.struct file is attached Cr Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,0.0 N Cr Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,0.0 N 3,-3,1.0 N 4,-1,0.0 N 4,-1,1.0 N END of input (instgen_lapw) For AFM calculation: ENE: -4203.54297869 MMI001: 1.22743 For FM calculation I got reasonable results : I got ENE -2101.76760659 MMI 0.000 Sincerely Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9782911977 ___ 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] not reproducing MM in Cr
Dear Prof Blaha and others I tried to reproduce MMI001 in case of AFM calculation using Cr atom example but I could not reproduced it. What I followed is initialized with: spin defined in Case.inst as up and down: 5000k points, shift in k mesh, sp calculation-yes, AFM calculation-No. Then runsp_lapw -cc 0.001 -NI Sample of Cr.inst is listed below and Cr.struct file is attached Cr Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,0.0 N Cr Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,0.0 N 3,-3,1.0 N 4,-1,0.0 N 4,-1,1.0 N END of input (instgen_lapw) For AFM calculation: ENE: -4203.54297869 MMI001: 1.22743 For FM calculation I got reasonable results : I got ENE -2101.76760659 MMI 0.000 Sincerely *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977* Cr.struct Description: Binary data ___ 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