Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)
Dear Gerhard Sir, i am very much thankful for your comments. I gave the answers for your comments. please respond with some suggestions. How well are youre charges converged ? (see e.g. in the dayfile) In Force optimization the charge convergence is most probably better then in youre regular calculation? Did you use -cc = 0.0001 or something like that. Answer : Sir, i did Force optimization and the SCF after Force optimization, in a separate folders. I am sending the charge convergences for the last cycles in each folder. Force optimized case :DIS : CHARGE DISTANCE (0.0003282 for atom 1 spin 1) 0.0001963 SCF case (using Force optimized structure) :DIS : CHARGE DISTANCE (0.731 for atom 18 spin 2) 0.351 A moment of -0.00168 uB is essentially Zero. Are youre MMI in the same order ? Answer: I am pasting the list of MMI's in my SCF case. :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.00168 --- atom dependend parameter MMI --- :MMI001: MAGNETIC MOMENT IN SPHERE 1=0.6 :MMI002: MAGNETIC MOMENT IN SPHERE 2=0.00018 :MMI003: MAGNETIC MOMENT IN SPHERE 3=0.00016 :MMI004: MAGNETIC MOMENT IN SPHERE 4=0.00012 :MMI005: MAGNETIC MOMENT IN SPHERE 5= -0.00013 :MMI006: MAGNETIC MOMENT IN SPHERE 6= -0.6 :MMI007: MAGNETIC MOMENT IN SPHERE 7= -0.00010 :MMI008: MAGNETIC MOMENT IN SPHERE 8= -0.4 :MMI009: MAGNETIC MOMENT IN SPHERE 9=0.8 :MMI010: MAGNETIC MOMENT IN SPHERE 10=0.7 :MMI011: MAGNETIC MOMENT IN SPHERE 11=0.00011 :MMI012: MAGNETIC MOMENT IN SPHERE 12=0.00012 :MMI013: MAGNETIC MOMENT IN SPHERE 13= -0.7 :MMI014: MAGNETIC MOMENT IN SPHERE 14= -0.00015 :MMI015: MAGNETIC MOMENT IN SPHERE 15= -0.00011 :MMI016: MAGNETIC MOMENT IN SPHERE 16= -0.00016 :MMI017: MAGNETIC MOMENT IN SPHERE 17=0.6 :MMI018: MAGNETIC MOMENT IN SPHERE 18=0.00018 :MMI019: MAGNETIC MOMENT IN SPHERE 19=0.00016 :MMI020: MAGNETIC MOMENT IN SPHERE 20=0.00012 :MMI021: MAGNETIC MOMENT IN SPHERE 21= -0.00013 :MMI022: MAGNETIC MOMENT IN SPHERE 22= -0.6 :MMI023: MAGNETIC MOMENT IN SPHERE 23= -0.00010 :MMI024: MAGNETIC MOMENT IN SPHERE 24= -0.4 :MMI025: MAGNETIC MOMENT IN SPHERE 25=0.8 :MMI026: MAGNETIC MOMENT IN SPHERE 26=0.7 :MMI027: MAGNETIC MOMENT IN SPHERE 27=0.00011 :MMI028: MAGNETIC MOMENT IN SPHERE 28=0.00012 :MMI029: MAGNETIC MOMENT IN SPHERE 29= -0.7 :MMI030: MAGNETIC MOMENT IN SPHERE 30= -0.00015 :MMI031: MAGNETIC MOMENT IN SPHERE 31= -0.00011 :MMI032: MAGNETIC MOMENT IN SPHERE 32= -0.00016 :MMI033: MAGNETIC MOMENT IN SPHERE 33= -0.1 :MMI034: MAGNETIC MOMENT IN SPHERE 34= -0.1 :MMI035: MAGNETIC MOMENT IN SPHERE 35= -0.1 :MMI036: MAGNETIC MOMENT IN SPHERE 36= -0.1 :MMI037: MAGNETIC MOMENT IN SPHERE 37= -0.5 :MMI038: MAGNETIC MOMENT IN SPHERE 38= -0.7 :MMI039: MAGNETIC MOMENT IN SPHERE 39= -0.5 :MMI040: MAGNETIC MOMENT IN SPHERE 40= -0.3 :MMI041: MAGNETIC MOMENT IN SPHERE 41= -0.3 :MMI042: MAGNETIC MOMENT IN SPHERE 42= -0.5 :MMI043: MAGNETIC MOMENT IN SPHERE 43= -0.7 :MMI044: MAGNETIC MOMENT IN SPHERE 44= -0.5 :MMI045: MAGNETIC MOMENT IN SPHERE 45= -0.1 :MMI046: MAGNETIC MOMENT IN SPHERE 46= -0.1 :MMI047: MAGNETIC MOMENT IN SPHERE 47= -0.1 :MMI048: MAGNETIC MOMENT IN SPHERE 48= -0.1 :MMI049: MAGNETIC MOMENT IN SPHERE 49= -0.7 :MMI050: MAGNETIC MOMENT IN SPHERE 50= -0.5 :MMI051: MAGNETIC MOMENT IN SPHERE 51= -0.3 :MMI052: MAGNETIC MOMENT IN SPHERE 52= -0.6 :MMI053: MAGNETIC MOMENT IN SPHERE 53= -0.1 :MMI054: MAGNETIC MOMENT IN SPHERE 54= -0.1 :MMI055: MAGNETIC MOMENT IN SPHERE 55= -0.1 :MMI056: MAGNETIC MOMENT IN SPHERE 56= -0.1 :MMI057: MAGNETIC MOMENT IN SPHERE 57= -0.1 :MMI058: MAGNETIC MOMENT IN SPHERE 58= -0.1 :MMI059: MAGNETIC MOMENT IN SPHERE 59= -0.1 :MMI060: MAGNETIC MOMENT IN SPHERE 60= -0.1 :MMI061: MAGNETIC MOMENT IN SPHERE 61= -0.6 :MMI062: MAGNETIC MOMENT IN SPHERE 62= -0.3 :MMI063: MAGNETIC MOMENT IN SPHERE 63= -0.6 :MMI064: MAGNETIC MOMENT IN SPHERE 64= -0.6 Why do you use spin polarized calculations when you already know that the material does not show any magnetic order ? Answer : Sir, i thought it is conventional way of proving my inter-metallic material which is made by the transition metal elements has non magnetic ground state. Because, if i does not select the spin up/dn, i can get only up states and i can not prove it by displaying its spin based band structure or DOS. I think we can call it as a non-magnetic calculations where spin polarized case is
Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)
All what one sees from the total magnetic moment and the MMI's is numerical noise This means all moments are ZERO and you do not have any magnetic order. 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 Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;venkatesh chandragiri [venkyphysicsi...@gmail.com] Gesendet: Freitag, 16. August 2013 19:22 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir) Dear Gerhard Sir, i am very much thankful for your comments. I gave the answers for your comments. please respond with some suggestions. How well are youre charges converged ? (see e.g. in the dayfile) In Force optimization the charge convergence is most probably better then in youre regular calculation? Did you use -cc = 0.0001 or something like that. Answer : Sir, i did Force optimization and the SCF after Force optimization, in a separate folders. I am sending the charge convergences for the last cycles in each folder. Force optimized case :DIS : CHARGE DISTANCE (0.0003282 for atom 1 spin 1) 0.0001963 SCF case (using Force optimized structure) :DIS : CHARGE DISTANCE (0.731 for atom 18 spin 2) 0.351 A moment of -0.00168 uB is essentially Zero. Are youre MMI in the same order ? Answer: I am pasting the list of MMI's in my SCF case. :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.00168 --- atom dependend parameter MMI --- :MMI001: MAGNETIC MOMENT IN SPHERE 1=0.6 :MMI002: MAGNETIC MOMENT IN SPHERE 2=0.00018 :MMI003: MAGNETIC MOMENT IN SPHERE 3=0.00016 :MMI004: MAGNETIC MOMENT IN SPHERE 4=0.00012 :MMI005: MAGNETIC MOMENT IN SPHERE 5= -0.00013 :MMI006: MAGNETIC MOMENT IN SPHERE 6= -0.6 :MMI007: MAGNETIC MOMENT IN SPHERE 7= -0.00010 :MMI008: MAGNETIC MOMENT IN SPHERE 8= -0.4 :MMI009: MAGNETIC MOMENT IN SPHERE 9=0.8 :MMI010: MAGNETIC MOMENT IN SPHERE 10=0.7 :MMI011: MAGNETIC MOMENT IN SPHERE 11=0.00011 :MMI012: MAGNETIC MOMENT IN SPHERE 12=0.00012 :MMI013: MAGNETIC MOMENT IN SPHERE 13= -0.7 :MMI014: MAGNETIC MOMENT IN SPHERE 14= -0.00015 :MMI015: MAGNETIC MOMENT IN SPHERE 15= -0.00011 :MMI016: MAGNETIC MOMENT IN SPHERE 16= -0.00016 :MMI017: MAGNETIC MOMENT IN SPHERE 17=0.6 :MMI018: MAGNETIC MOMENT IN SPHERE 18=0.00018 :MMI019: MAGNETIC MOMENT IN SPHERE 19=0.00016 :MMI020: MAGNETIC MOMENT IN SPHERE 20=0.00012 :MMI021: MAGNETIC MOMENT IN SPHERE 21= -0.00013 :MMI022: MAGNETIC MOMENT IN SPHERE 22= -0.6 :MMI023: MAGNETIC MOMENT IN SPHERE 23= -0.00010 :MMI024: MAGNETIC MOMENT IN SPHERE 24= -0.4 :MMI025: MAGNETIC MOMENT IN SPHERE 25=0.8 :MMI026: MAGNETIC MOMENT IN SPHERE 26=0.7 :MMI027: MAGNETIC MOMENT IN SPHERE 27=0.00011 :MMI028: MAGNETIC MOMENT IN SPHERE 28=0.00012 :MMI029: MAGNETIC MOMENT IN SPHERE 29= -0.7 :MMI030: MAGNETIC MOMENT IN SPHERE 30= -0.00015 :MMI031: MAGNETIC MOMENT IN SPHERE 31= -0.00011 :MMI032: MAGNETIC MOMENT IN SPHERE 32= -0.00016 :MMI033: MAGNETIC MOMENT IN SPHERE 33= -0.1 :MMI034: MAGNETIC MOMENT IN SPHERE 34= -0.1 :MMI035: MAGNETIC MOMENT IN SPHERE 35= -0.1 :MMI036: MAGNETIC MOMENT IN SPHERE 36= -0.1 :MMI037: MAGNETIC MOMENT IN SPHERE 37= -0.5 :MMI038: MAGNETIC MOMENT IN SPHERE 38= -0.7 :MMI039: MAGNETIC MOMENT IN SPHERE 39= -0.5 :MMI040: MAGNETIC MOMENT IN SPHERE 40= -0.3 :MMI041: MAGNETIC MOMENT IN SPHERE 41= -0.3 :MMI042: MAGNETIC MOMENT IN SPHERE 42= -0.5 :MMI043: MAGNETIC MOMENT IN SPHERE 43= -0.7 :MMI044: MAGNETIC MOMENT IN SPHERE 44= -0.5 :MMI045: MAGNETIC MOMENT IN SPHERE 45= -0.1 :MMI046: MAGNETIC MOMENT IN SPHERE 46= -0.1 :MMI047: MAGNETIC MOMENT IN SPHERE 47= -0.1 :MMI048: MAGNETIC MOMENT IN SPHERE 48= -0.1 :MMI049: MAGNETIC MOMENT IN SPHERE 49= -0.7 :MMI050: MAGNETIC MOMENT IN SPHERE 50= -0.5 :MMI051: MAGNETIC MOMENT IN SPHERE 51= -0.3 :MMI052: MAGNETIC MOMENT IN SPHERE 52= -0.6 :MMI053: MAGNETIC MOMENT IN SPHERE 53= -0.1 :MMI054: MAGNETIC MOMENT IN SPHERE 54= -0.1 :MMI055: MAGNETIC MOMENT IN SPHERE 55= -0.1 :MMI056: MAGNETIC MOMENT IN SPHERE 56= -0.1 :MMI057: MAGNETIC MOMENT IN SPHERE 57= -0.1
Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)
Dear Gerhard sir, thanks for your clarification. I have another case where i got large negative total spin magnetic moment with proper SCF convergence. here, i got same MMTOT values on both cases (Force optimized one and SCF one) please check the corresponding data of MMTOT and MMI's. --- MMT --- :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.90492 --- atom dependend parameter MMI --- :MMI001: MAGNETIC MOMENT IN SPHERE 1=0.00955 :MMI002: MAGNETIC MOMENT IN SPHERE 2=0.00741 :MMI003: MAGNETIC MOMENT IN SPHERE 3=0.00753 :MMI004: MAGNETIC MOMENT IN SPHERE 4=0.00473 :MMI005: MAGNETIC MOMENT IN SPHERE 5=0.00959 :MMI006: MAGNETIC MOMENT IN SPHERE 6=0.00749 :MMI007: MAGNETIC MOMENT IN SPHERE 7=0.00756 :MMI008: MAGNETIC MOMENT IN SPHERE 8=0.00472 :MMI009: MAGNETIC MOMENT IN SPHERE 9=0.00956 :MMI010: MAGNETIC MOMENT IN SPHERE 10=0.00764 :MMI011: MAGNETIC MOMENT IN SPHERE 11=0.00766 :MMI012: MAGNETIC MOMENT IN SPHERE 12=0.00493 :MMI013: MAGNETIC MOMENT IN SPHERE 13=0.00959 :MMI014: MAGNETIC MOMENT IN SPHERE 14=0.00765 :MMI015: MAGNETIC MOMENT IN SPHERE 15=0.00769 :MMI016: MAGNETIC MOMENT IN SPHERE 16=0.00494 :MMI017: MAGNETIC MOMENT IN SPHERE 17=0.00955 :MMI018: MAGNETIC MOMENT IN SPHERE 18=0.00741 :MMI019: MAGNETIC MOMENT IN SPHERE 19=0.00753 :MMI020: MAGNETIC MOMENT IN SPHERE 20=0.00473 :MMI021: MAGNETIC MOMENT IN SPHERE 21=0.00959 :MMI022: MAGNETIC MOMENT IN SPHERE 22=0.00749 :MMI023: MAGNETIC MOMENT IN SPHERE 23=0.00756 :MMI024: MAGNETIC MOMENT IN SPHERE 24=0.00472 :MMI025: MAGNETIC MOMENT IN SPHERE 25=0.00956 :MMI026: MAGNETIC MOMENT IN SPHERE 26=0.00764 :MMI027: MAGNETIC MOMENT IN SPHERE 27=0.00766 :MMI028: MAGNETIC MOMENT IN SPHERE 28=0.00493 :MMI029: MAGNETIC MOMENT IN SPHERE 29=0.00959 :MMI030: MAGNETIC MOMENT IN SPHERE 30=0.00765 :MMI031: MAGNETIC MOMENT IN SPHERE 31=0.00769 :MMI032: MAGNETIC MOMENT IN SPHERE 32=0.00494 :MMI033: MAGNETIC MOMENT IN SPHERE 33=0.00019 :MMI034: MAGNETIC MOMENT IN SPHERE 34=0.00027 :MMI035: MAGNETIC MOMENT IN SPHERE 35=0.00019 :MMI036: MAGNETIC MOMENT IN SPHERE 36=0.00027 :MMI037: MAGNETIC MOMENT IN SPHERE 37= -0.06525 :MMI038: MAGNETIC MOMENT IN SPHERE 38= -0.06523 :MMI039: MAGNETIC MOMENT IN SPHERE 39= -0.06527 :MMI040: MAGNETIC MOMENT IN SPHERE 40= -0.06527 :MMI041: MAGNETIC MOMENT IN SPHERE 41= -0.05740 :MMI042: MAGNETIC MOMENT IN SPHERE 42= -0.05772 :MMI043: MAGNETIC MOMENT IN SPHERE 43= -0.05790 :MMI044: MAGNETIC MOMENT IN SPHERE 44= -0.05880 :MMI045: MAGNETIC MOMENT IN SPHERE 45=0.00019 :MMI046: MAGNETIC MOMENT IN SPHERE 46=0.00019 :MMI047: MAGNETIC MOMENT IN SPHERE 47=0.00027 :MMI048: MAGNETIC MOMENT IN SPHERE 48=0.00027 :MMI049: MAGNETIC MOMENT IN SPHERE 49= -0.05864 :MMI050: MAGNETIC MOMENT IN SPHERE 50= -0.05866 :MMI051: MAGNETIC MOMENT IN SPHERE 51= -0.05871 :MMI052: MAGNETIC MOMENT IN SPHERE 52= -0.05866 :MMI053: MAGNETIC MOMENT IN SPHERE 53=0.00023 :MMI054: MAGNETIC MOMENT IN SPHERE 54=0.00023 :MMI055: MAGNETIC MOMENT IN SPHERE 55=0.00023 :MMI056: MAGNETIC MOMENT IN SPHERE 56=0.00023 :MMI057: MAGNETIC MOMENT IN SPHERE 57=0.00011 :MMI058: MAGNETIC MOMENT IN SPHERE 58=0.00023 :MMI059: MAGNETIC MOMENT IN SPHERE 59=0.00023 :MMI060: MAGNETIC MOMENT IN SPHERE 60=0.00036 :MMI061: MAGNETIC MOMENT IN SPHERE 61= -0.05859 :MMI062: MAGNETIC MOMENT IN SPHERE 62= -0.05860 :MMI063: MAGNETIC MOMENT IN SPHERE 63= -0.05876 :MMI064: MAGNETIC MOMENT IN SPHERE 64= -0.05875 The nature of the above sample is not anti-ferromagnetic like. But, by seeing the above data what kind of magnetic nature you guess. Is it Ferri-magnetic like..? or Is it also said to be a kind of magnetic noise (But, MMTOT value is higher such that it is not said to be noise) thanking you sir for your support. Looking forward to your suggestions and comments. regards, venkatesh ___ 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
