[Wien] Units in Stoner criteria

Dear all, I was wondering that what the correct units of Stoner parameter (*I*) and DOS(*E*_F) (density of state at Fermi level) used in the Stoner criteria of magnetism (*I**DOS(*E*_F) >‌ 1) is? Does DOS(*E*_F) should have a unit of (atom/energy) or (atom/volume/energy) ... and then similar

Re: [Wien] problem while running "x w2w" command

Dear Gavin, thank you very much for the kind reply. According to your suggestion, I installed 17.1 version and it is working properly at the moment. thanking you, On Thu, Dec 7, 2017 at 6:59 PM, Gavin Abo wrote: > SIGSEGV errors can have many possible

Re: [Wien] Large oscillations in total energy

Laurence Marks píše v Čt 07. 12. 2017 v 07:37 -0600: > Probably overlapping response from Peter... > > Based upon the Check-mixing output, the density is very well > converged and did not change with the jump in energy. The most likely > way for :DEN alone to change, and nothing else, is that

[Wien] Large oscillations in total energy

Dear Wien2k mailing list, I'm seeing some strange energy oscillations in one calculation near the end when everything seems almost converged. :ENERGY convergence: 0 0.0001 .00390097 :ENERGY convergence: 0 0.0001 .016890645000 :ENERGY convergence: 0 0.0001 .00965980 :ENERGY

Re: [Wien] Large oscillations in total energy

I suggest using the "Check" command, which shows more useful information and post the output. Without that it is hard to guess. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

Re: [Wien] Large oscillations in total energy

I've posted it to the list several times. Peter added it to 17.1 as the command "Check-mixing". _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Dec 7, 2017 5:50 AM,

Re: [Wien] Large oscillations in total energy

Laurence Marks píše v Čt 07. 12. 2017 v 05:25 -0600: > I suggest using the "Check" command, which shows more useful > information and post the output. Without that it is hard to guess. > Dear prof. Marks, I'm not sure if I follow. Are you referring to the check (check_lapw) script? In my

Re: [Wien] problem while running "x w2w" command

SIGSEGV errors can have many possible causes [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14476.html ]. In your case, I see W_14.2 below.  So perhaps it is due to a bug in an the older WIEN2k 14.2 or wien2wannier version that you are using.  You might try the newer

Re: [Wien] Large oscillations in total energy

As the charge distance is not going bad, I don't expect it has to do with mixing, nor with any scf problem. I'd guess, only E-tot is calculated wrongly in mixer or the run script has a problem . It could be that you have 2 times the same iteration number in the scf file (:ITE) or that for

Re: [Wien] Large oscillations in total energy

Peter Blaha píše v Čt 07. 12. 2017 v 13:34 +0100: > As the charge distance is not going bad, I don't expect it has to do > with mixing, nor with any scf problem. > > I'd guess, only E-tot is calculated wrongly in mixer or the run > script > has a problem . > It could be that you have 2 times

Re: [Wien] Large oscillations in total energy

Probably overlapping response from Peter... Based upon the Check-mixing output, the density is very well converged and did not change with the jump in energy. The most likely way for :DEN alone to change, and nothing else, is that there was a change in how EXC is calculated, for instance using a

Re: [Wien] Large oscillations in total energy

Did the :ENE/:DEN change occur only after you changed the RMT? If so, then it is to be expected although I am very surprised that :DIS & :PLAN did not change a little. If it occurred at constant RMT, RKMAX etc then my only explanation is that somehow EC/EX changed. The charge/CLM/PW values only