Re: [Wien] Force minimization, net magnetic moment
Dear Prof. Marc I will send these files once i'll be connected. Thank you very much. Best regards Ali Get Outlook for Android<https://aka.ms/ghei36> From: Wien on behalf of Laurence Marks Sent: Friday, March 13, 2020 4:36:06 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Force minimization, net magnetic moment I mean :ENE Please send me directly (and maybe Peter) your final case.scfm file and also case.struct, or provide a link. You keep on providing incomplete information so we have no real idea -- we are guessing (I am for certain). For instance, the composition you write of (Lu0.5Sc0.5)FeO3 is not AFM except in a large supercell as it contains an extra 0.05Lu beyond the stoichiometric (Lu0.5Sc0.5)3+ Fe3+ (O2-)3. On Fri, Mar 13, 2020 at 10:20 AM Ali Baghizhadeh mailto:ali.baghizha...@ua.pt>> wrote: Dear Prof. Marc Do you mean by “ENERGY”, the total energy? (like grepline :ENE “case.scf” 1) Bascially the total energy conerges well and quick. For Lu: it is not magnetic and MMI of Lu is zero. When there is net magnetic moment, it goes to oxygen ions. I will try my next run with more realistic cc and ec, thank you. Best regards Ali From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] On Behalf Of Laurence Marks Sent: Friday, 13 March 2020 16:09 To: A Mailing list for WIEN2k users mailto:wien@zeus.theochem.tuwien.ac.at>> Subject: Re: [Wien] Force minimization, net magnetic moment Which energy is lower? The lower energy is more correct. N.B., is the Lu magnetic? Did you ever pay attention to this? N.N.B., your -cc and -ec values are too small for reality. On Fri, Mar 13, 2020 at 10:00 AM Ali Baghizhadeh mailto:ali.baghizha...@ua.pt>> wrote: Dear WIEN2k users I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7. However whatever criteria I am using, the net magnetic moment goes to some values around 1 once I run force minimization. In normal scf run, only if the charge criteria is low like 0.001 or no charge convergence, I may face net magnetic moment. A typical procedure of force minimization is like this: 1- Coverge scf: runsp_lapw –p –fc 1 –ec 0.1 –cc 0.1 (result: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915). 2- min –I –j “runsp_lapw –p –I –i 120 –cc 0.1 –fc 2” (also tried fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472) I would like to know weather I am running wrong commands or I am missing something else, as Lawrence Mark in his text “Optimization-Notes”, mentioned that for spin polarized cases, force minimization may need more care. * I did not see any warning in scf files. Best regards and thank you. Ali ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OL9uttsug$<https://urldefense.com/v3/__http:/zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OL9uttsug$> SEARCH the MAILING-LIST at: https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OK6xQsiSA$<https://urldefense.com/v3/__http:/www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OK6xQsiSA$> -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu/> Corrosion in 4D: www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI> Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FmAIs6bgfVX8oppGbFAN0pHL3-Kbw8rqCYS24xwVMZkaKclSZgRVoGIrZCe_7XJ00hTWWw$ SEARCH the MAILING-LIST at: https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FmAIs6bgfVX8oppGbFAN0pHL3-Kbw8rqCYS24xwVMZkaKclSZgRVoGIrZCe_7XKduJ5Zyg$ -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu<http://www.
Re: [Wien] Force minimization, net magnetic moment
I mean :ENE Please send me directly (and maybe Peter) your final case.scfm file and also case.struct, or provide a link. You keep on providing incomplete information so we have no real idea -- we are guessing (I am for certain). For instance, the composition you write of (Lu0.5Sc0.5)FeO3 is not AFM except in a large supercell as it contains an extra 0.05Lu beyond the stoichiometric (Lu0.5Sc0.5)3+ Fe3+ (O2-)3. On Fri, Mar 13, 2020 at 10:20 AM Ali Baghizhadeh wrote: > Dear Prof. Marc > > Do you mean by “ENERGY”, the total energy? (like grepline :ENE “case.scf” > 1) > > Bascially the total energy conerges well and quick. > > For Lu: it is not magnetic and MMI of Lu is zero. When there is net > magnetic moment, it goes to oxygen ions. > > I will try my next run with more realistic cc and ec, thank you. > > Best regards > > Ali > > > > > > *From:* Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf > Of *Laurence Marks > *Sent:* Friday, 13 March 2020 16:09 > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Force minimization, net magnetic moment > > > > Which energy is lower? The lower energy is more correct. > > > > N.B., is the Lu magnetic? Did you ever pay attention to this? > > N.N.B., your -cc and -ec values are too small for reality. > > > > On Fri, Mar 13, 2020 at 10:00 AM Ali Baghizhadeh > wrote: > > Dear WIEN2k users > > > > I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with > Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero > magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7. > > However whatever criteria I am using, the net magnetic moment goes to some > values around 1 once I run force minimization. In normal scf run, only if > the charge criteria is low like 0.001 or no charge convergence, I may face > net magnetic moment. > > A typical procedure of force minimization is like this: > > 1- Coverge scf: runsp_lapw –p –fc 1 –ec 0.1 –cc 0.1 (result: > MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915). > > 2- min –I –j “runsp_lapw –p –I –i 120 –cc 0.1 –fc 2” (also tried > fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472) > > I would like to know weather I am running wrong commands or I am missing > something else, as Lawrence Mark in his text “Optimization-Notes”, > mentioned that for spin polarized cases, force minimization may need more > care. > > > > * I did not see any warning in scf files. > > > > Best regards and thank you. > > Ali > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OL9uttsug$ > <https://urldefense.com/v3/__http:/zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OL9uttsug$> > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OK6xQsiSA$ > <https://urldefense.com/v3/__http:/www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OK6xQsiSA$> > > > > > -- > > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > > Corrosion in 4D: www.numis.northwestern.edu/MURI > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FmAIs6bgfVX8oppGbFAN0pHL3-Kbw8rqCYS24xwVMZkaKclSZgRVoGIrZCe_7XJ00hTWWw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FmAIs6bgfVX8oppGbFAN0pHL3-Kbw8rqCYS24xwVMZkaKclSZgRVoGIrZCe_7XKduJ5Zyg$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] Force minimization, net magnetic moment
Dear Prof. Blaha For oxygen ions there are some moments that I do not understand it. Without force minimization, net moments is zero. MMT: 0.94 :MMI001: MAGNETIC MOMENT IN SPHERE 1=0.00070 (Lu1) :MMI002: MAGNETIC MOMENT IN SPHERE 2=0.00769 (Sc1) :MMI003: MAGNETIC MOMENT IN SPHERE 3=0.00593 (Sc2) :MMI004: MAGNETIC MOMENT IN SPHERE 4= -0.00353 (Lu2) :MMI005: MAGNETIC MOMENT IN SPHERE 5=3.78782 (Fe1) :MMI006: MAGNETIC MOMENT IN SPHERE 6= -0.05026 (O) :MMI007: MAGNETIC MOMENT IN SPHERE 7=0.08167(O) :MMI008: MAGNETIC MOMENT IN SPHERE 8= -0.12328(O) :MMI009: MAGNETIC MOMENT IN SPHERE 9=0.14614(O) :MMI010: MAGNETIC MOMENT IN SPHERE 10= -0.31444(O) :MMI011: MAGNETIC MOMENT IN SPHERE 11=0.34985(O) :MMI012: MAGNETIC MOMENT IN SPHERE 12= -0.33067(O) :MMI013: MAGNETIC MOMENT IN SPHERE 13=0.36226(O) :MMI014: MAGNETIC MOMENT IN SPHERE 14= -3.59472 (Fe2) Best regards Ali -Original Message- From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Friday, 13 March 2020 16:21 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Force minimization, net magnetic moment I don't understand: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915 How can a moment of +3.6 and -0.35 cancel to almost zero moment in the cell ?? There must be some other atoms carrying a sizable moment. or MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472 these 2 Fe moments nearly cancel, bu you have a large MMT ??? Check the other moments. And if you stated those atoms with FM moments (Lu, Sc, O), redo the calculations with either zero or AFM moments for these atoms. On 3/13/20 3:59 PM, Ali Baghizhadeh wrote: > Dear WIEN2k users > > I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, > with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so > net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7. > > However whatever criteria I am using, the net magnetic moment goes to > some values around 1 once I run force minimization. In normal scf run, > only if the charge criteria is low like 0.001 or no charge > convergence, I may face net magnetic moment. > > A typical procedure of force minimization is like this: > > 1-Coverge scf: runsp_lapw -p -fc 1 -ec 0.1 -cc 0.1 (result: > MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915). > > 2-min -I -j "runsp_lapw -p -I -i 120 -cc 0.1 -fc 2" (also tried > fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472) > > I would like to know weather I am running wrong commands or I am > missing something else, as Lawrence Mark in his text > "Optimization-Notes", mentioned that for spin polarized cases, force > minimization may need more care. > > * I did not see any warning in scf files. > > Best regards and thank you. > > Ali ___ 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] Force minimization, net magnetic moment
I don't understand: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915 How can a moment of +3.6 and -0.35 cancel to almost zero moment in the cell ?? There must be some other atoms carrying a sizable moment. or MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472 these 2 Fe moments nearly cancel, bu you have a large MMT ??? Check the other moments. And if you stated those atoms with FM moments (Lu, Sc, O), redo the calculations with either zero or AFM moments for these atoms. On 3/13/20 3:59 PM, Ali Baghizhadeh wrote: Dear WIEN2k users I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7. However whatever criteria I am using, the net magnetic moment goes to some values around 1 once I run force minimization. In normal scf run, only if the charge criteria is low like 0.001 or no charge convergence, I may face net magnetic moment. A typical procedure of force minimization is like this: 1-Coverge scf: runsp_lapw –p –fc 1 –ec 0.1 –cc 0.1 (result: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915). 2-min –I –j “runsp_lapw –p –I –i 120 –cc 0.1 –fc 2” (also tried fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472) I would like to know weather I am running wrong commands or I am missing something else, as Lawrence Mark in his text “Optimization-Notes”, mentioned that for spin polarized cases, force minimization may need more care. * I did not see any warning in scf files. Best regards and thank you. Ali ___ 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Force minimization, net magnetic moment
Dear Prof. Marc Do you mean by “ENERGY”, the total energy? (like grepline :ENE “case.scf” 1) Bascially the total energy conerges well and quick. For Lu: it is not magnetic and MMI of Lu is zero. When there is net magnetic moment, it goes to oxygen ions. I will try my next run with more realistic cc and ec, thank you. Best regards Ali From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks Sent: Friday, 13 March 2020 16:09 To: A Mailing list for WIEN2k users Subject: Re: [Wien] Force minimization, net magnetic moment Which energy is lower? The lower energy is more correct. N.B., is the Lu magnetic? Did you ever pay attention to this? N.N.B., your -cc and -ec values are too small for reality. On Fri, Mar 13, 2020 at 10:00 AM Ali Baghizhadeh mailto:ali.baghizha...@ua.pt>> wrote: Dear WIEN2k users I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7. However whatever criteria I am using, the net magnetic moment goes to some values around 1 once I run force minimization. In normal scf run, only if the charge criteria is low like 0.001 or no charge convergence, I may face net magnetic moment. A typical procedure of force minimization is like this: 1- Coverge scf: runsp_lapw –p –fc 1 –ec 0.1 –cc 0.1 (result: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915). 2- min –I –j “runsp_lapw –p –I –i 120 –cc 0.1 –fc 2” (also tried fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472) I would like to know weather I am running wrong commands or I am missing something else, as Lawrence Mark in his text “Optimization-Notes”, mentioned that for spin polarized cases, force minimization may need more care. * I did not see any warning in scf files. Best regards and thank you. Ali ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OL9uttsug$<https://urldefense.com/v3/__http:/zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OL9uttsug$> SEARCH the MAILING-LIST at: https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OK6xQsiSA$<https://urldefense.com/v3/__http:/www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OK6xQsiSA$> -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu/> Corrosion in 4D: www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI> Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] Force minimization, net magnetic moment
Which energy is lower? The lower energy is more correct. N.B., is the Lu magnetic? Did you ever pay attention to this? N.N.B., your -cc and -ec values are too small for reality. On Fri, Mar 13, 2020 at 10:00 AM Ali Baghizhadeh wrote: > Dear WIEN2k users > > > > I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with > Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero > magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7. > > However whatever criteria I am using, the net magnetic moment goes to some > values around 1 once I run force minimization. In normal scf run, only if > the charge criteria is low like 0.001 or no charge convergence, I may face > net magnetic moment. > > A typical procedure of force minimization is like this: > > 1- Coverge scf: runsp_lapw –p –fc 1 –ec 0.1 –cc 0.1 (result: > MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915). > > 2- min –I –j “runsp_lapw –p –I –i 120 –cc 0.1 –fc 2” (also tried > fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472) > > I would like to know weather I am running wrong commands or I am missing > something else, as Lawrence Mark in his text “Optimization-Notes”, > mentioned that for spin polarized cases, force minimization may need more > care. > > > > * I did not see any warning in scf files. > > > > Best regards and thank you. > > Ali > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OL9uttsug$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HVxB5ICQ0SX8s5M2nLgHPdEjV1LShVkmysEbuBER-IQa-UlvJYh9HMM3SeRl1OK6xQsiSA$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] Force minimization, net magnetic moment
Dear WIEN2k users I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7. However whatever criteria I am using, the net magnetic moment goes to some values around 1 once I run force minimization. In normal scf run, only if the charge criteria is low like 0.001 or no charge convergence, I may face net magnetic moment. A typical procedure of force minimization is like this: 1- Coverge scf: runsp_lapw -p -fc 1 -ec 0.1 -cc 0.1 (result: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915). 2- min -I -j "runsp_lapw -p -I -i 120 -cc 0.1 -fc 2" (also tried fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472) I would like to know weather I am running wrong commands or I am missing something else, as Lawrence Mark in his text "Optimization-Notes", mentioned that for spin polarized cases, force minimization may need more care. * I did not see any warning in scf files. Best regards and thank you. Ali ___ 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] force minimization
Sorry, no idea. If it worked, then ignore it. Did it occur just once, or many times? If you see this type of message many times there could be some issues with your cluster. Do a google search on failed to map segment from shared object:Cannot allocate memory and you will find that this is common. However, you need someone with sysadmin experience to help go further to understand by looking in the system logs (debugging a cluster is well beyond my expertise and beyond this list). On Sun, Apr 8, 2012 at 12:30 AM, Yundi Quan quanyundi at gmail.com wrote: I am running WIEN2k on a cluster. I requested 32 cores and 32 G memory. I tried to do structure minimization by changing the case.inm into MSR1a (updating both structure and electron density at the same time). The program can run without any error message. However, in the output files, it says that: /WIEN2k_11/pairhess: error while loading shared libraries: libmkl_intel_thread.so: failed to map segment from shared object: Cannot allocate memory I can still get a minimized structure though. I just want to know what prompted this message. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] force minimization method change from PORT to NEWT
Dear wien2k users, We have started force minimization of a material by using PORT minimization method. After 1st SCF it was displayed that the force is not converged. Although charge and energy were converged upto ~ 0.005 in this 1st SCF. We then edit the case.inM file *to change PORT minimization method in NEWT minimization method*. We use the command *min -NI -j 'runsp_lapw -I -i 40 -fc 1.0 '* . We have used the -NI switch as we want to start our calculation from the converged charge density as obtained in 1st SCF (with PORT miniization method). Now my question is :: (1) Should we start from the scratch (i.e not using -NI switch) when we change the PORT to NEWT? (2) If it happen that initially some structure say case_1.struct, case_2.struct, case_3.struct are obtained through PORT method and then the calculation get stopped due to not getting the convergence of force,.then should we use -NI switch if we change PORT to NEWT? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101103/01f5a410/attachment.htm
[Wien] force minimization
Dear Peter Blaha Sir, Thank you very much for your reply and suggestion. regards, Shamik Chakrabarti On Sat, Feb 13, 2010 at 10:23 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Just continue with min_lapw -NI The -NI switch /no initialization will continue the minimization. It will also continue the interrupted scf cycle (only the broyden files will be removed automatically). shamik chakrabarti schrieb: Dear Peter Blaha Sir and Wien2k users, I was running the force minimization for a structure. Now due to power failure we have to stop the programme at the stage when it had already calculated force for two structures and was calculating for the third structure. My question is: *What we should do to run the calculation from where it was stoped? * if we rename the case_3.struct to case.struct and run force minimization again then probably we can save the time a bit but then we lost the SCF calculation for the 3rd structure! Thanks in advance. regards, Shamik Chakrabarti ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100214/fe7a619e/attachment.htm
[Wien] force minimization
Just continue with min_lapw -NI The -NI switch /no initialization will continue the minimization. It will also continue the interrupted scf cycle (only the broyden files will be removed automatically). shamik chakrabarti schrieb: Dear Peter Blaha Sir and Wien2k users, I was running the force minimization for a structure. Now due to power failure we have to stop the programme at the stage when it had already calculated force for two structures and was calculating for the third structure. My question is: *What we should do to run the calculation from where it was stoped? * if we rename the case_3.struct to case.struct and run force minimization again then probably we can save the time a bit but then we lost the SCF calculation for the 3rd structure! Thanks in advance. regards, Shamik Chakrabarti ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
