In the first message you were speaking about fixing the total magnetization, here you do something different. Anyway I'm happy for you that you could converge the calculations. It's a bit curious that you get converge only with nosym=true. What is the symmetry found by the code at the beginning of the run?
Il giorno 13/giu/2011, alle ore 21.39, German Samolyuk ha scritto: > Hello Gabriele, > > Thank you for your response and advices. > > I used version 4.2.1 > > the actual (final) input contains instructions: > > for magnetization along z-direction > > starting_magnetization(1) = 0.1, > starting_magnetization(2) = 0.4, > noncolin = .true. , > angle1(1) = 0, > angle1(2) = 0, > angle2(1) = 0, > angle2(2) = 0, > lspinorb = .true. , > constrained_magnetization = 'atomic direction' , > lambda = 0.3, > nosym = .true., > > and magnetization perpendicular to z-direction > > starting_magnetization(1) = 0.1, > starting_magnetization(2) = 0.4, > noncolin = .true. , > angle1(1) = 90, > angle1(2) = 90, > angle2(1) = 0, > angle2(2) = 0, > lspinorb = .true. , > constrained_magnetization = 'atomic direction' , > lambda = 0.3, > nosym = .true., > > the resulting energies looks reasonable and convergence is really fast. The constraint (penalty) energy should be almost zero at convergence. Could you obtain that with such a small lambda? Regards, Gabriele > > Thank you for advice with degauss value. I'll check dependence from it. > > Best, > > German > > > On Wed, Jun 8, 2011 at 3:55 AM, Gabriele Sclauzero <sclauzer at sissa.it> > wrote: >> Hello German, >> Il giorno 01/giu/2011, alle ore 23.02, German Samolyuk ha scritto: >> >> I withdraw my question. It works with nosym=true. >> German >> >> >> ---------- Forwarded message ---------- >> From: German Samolyuk <samolyuk at gmail.com> >> Date: Wed, May 18, 2011 at 10:25 AM >> Subject: pwscf: energy convergence of noncollinear with spin-orbit >> calculations >> To: PWSCF Forum <pw_forum at pwscf.org> >> >> >> Dear qe users, >> >> I'm trying to calculate total energy of artificial FCC PtFe compound >> with magnetic moment (MM) along z- and x-directionsi (MAE). >> >> In order to supress oscillation of moment direction I used for MM||z >> calculation >> input instructions >> >> constrained_magnetization = 'total direction' , >> fixed_magnetization(1) = 0.0, >> fixed_magnetization(2) = 0.0, >> fixed_magnetization(3) = 1.0, >> >> >> If it is v.>4.2, then a >> Are you sure that this is what you want? >> From the Doc/INPUT_PW: >> 'total direction': >> the angle theta of the total magnetization >> with the z axis (theta = >> fixed_magnetization(3)) >> is constrained: >> >> LAMBDA * ( arccos(magnetization(3)/mag_tot) - >> theta )**2 >> >> where mag_tot is the modulus of the total >> magnetization. >> Then fixed_magnetization(3) = 1.0 does not correspond to the magnetization >> along the z axis (but you should reach the corresponding constrained >> solution anyway, even if different from what you actually want). >> Can you please specify which version of the code you've been using? >> Could you try to compare v.4.1.1 with v.4.3.1 (using the correct value for >> theta=fixed_magnetization(3)) >> The constraining potential implemented is different: in the most recent >> version it should work also for theta=90? (magnetization along x), while in >> the previous you could get into troubles, since it was defined as: >> LAMBDA * ( magnetization(1) - >> magnetization(3)*tan(theta) )**2 >> >> Also convergency should be better in the 4.3.1, though I'm not sure of that. >> You should try to start with local magnetizations on Pt and Fe close to the >> desired target direction. It would be nice if you perform this test. >> Also, reporting only the total energy oscillations is not that useful. You >> should at least report the magnitude and angles of the total magnetization >> while the calculation is going. >> Further advice: from your input, perhaps degauss=0.02 is not enough to get >> accurate magnetizations. I would use at least 0.01, better 0.005. >> >> HTH >> >> GS >> >> However I can not reach total energy convergence and it looks like I >> still have direction oscillation of MM. >> >> What can be done to resolve this problem? >> >> Thank you in advance. >> >> The complete input file for MM||z is and energy accuracy output file >> are attached. >> >> German Samolyuk, >> ORNL, USA >> <ptfe.pw.in><accu.out>_______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> ? Gabriele Sclauzero, EPFL SB ITP CSEA >> PH H2 462, Station 3, CH-1015 Lausanne >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110614/a3a56780/attachment-0001.htm
