[Wien] scf
Dear All I'm studying a 8 atoms supercell of Antiferromgnetic (the rare earth) In runs I'm getting the problem' there is energy in ? ? SCF NOT CONVERGED kGEN =150 kmax=9 gmax=14 this is my last case.inm MSEC1? 0.0?? YES? (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.20??? mixing FACTOR for BROYD/PRATT scheme 1.00? 1.00? PW and CLM-scaling factors ? 8 idum, HISTORY so I must stopping the runs or what ? ? I repeat the calculation? what is this problem due to ? ? thanks -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121118/b477204b/attachment.htm
[Wien] scf
What Wien2k version are you using? What cycle did it stop at? I think you get energy in SCF NOT CONVERGED when the :ENERGY convergence value in the case.dayfile has not met the energy convergence criteria value that you specified. If the :ENERGY convergence value is decreasing and stopped after cycle 40, then you probably just need to run more cycles. By default, the maximum number of cycles is 40. You can do runsp_lapw -NI to run up to another 40 cycles or you could specify the maximum number of cycles, for example 80 cycles, with runsp_lapw -i 80 (include also -NI if you are continuing a calculation instead of starting a new calculation). If the :ENERGY convergence value is oscillating, then the calculation will likely never convergence (is divergent). From what I have seen on the mailing list, I think the suggested solution that usually works is to use PRATT for a few cycles (sometimes using the mixing factor of 0.1), then switch back to MSEC1. I suppose you could also try another mixer scheme such as MSR1 (which has replaced MSEC1 as the recommended default one in Wien2k 12.1). There is also a smaller possibility that it is caused from a bug in the Wien2k version that you are using. You can check the update list (http://www.wien2k.at/reg_user/updates/) to see if there is something that might affect your calculation. On 11/18/2012 10:42 AM, Mourad Karima wrote: Dear All I'm studying a 8 atoms supercell of Antiferromgnetic (the rare earth) In runs I'm getting the problem' there is energy in SCF NOT CONVERGED kGEN =150 kmax=9 gmax=14 this is my last case.inm MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.20mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 8 idum, HISTORY so I must stopping the runs or what ? I repeat the calculation what is this problem due to ? thanks ___ 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/20121118/2637e2dc/attachment.htm
[Wien] minor bug: mixer
Can you please send a test case, perhaps direct to my email. Thanks. On Wed, Nov 14, 2012 at 12:50 AM, Kim Kyoo kyoo at postech.ac.kr wrote: Dear Wien2k users, I found a small bug for mixer, Wien2k012. in the SRC_mixer/nn.f, subroutine ORD2(DISTS,NR,NC) might cause crash in the special case where NC=1, when the condition, [ NR(2) in the previous memory NR(1) ] holds at the very end of nn.f, 50 NR(I)=I !! if (imax.eq.1) return !! this line should be inserted as original nn.f in SRC_mixer/nn.f !! 100 I=1 Best, Kyoo dept of Physics, POSTECH Kyoo Kim -- 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] Regarding J projected DOS
Dear All I find in the user guide of Wien2k that using the qtl program, it is possible to calculate the J-projected PDOS in the presence of SOC. I will be very happy if someone let me know the references where J-projected PDOS is reported from the Wien2k calculations.? Thanking you. Swarup -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121118/d1279970/attachment.htm
