I would say that -cc 0.001 -ec 0.001 are certainly too large. Also, a more subtle point. When you say you use "-eece" what hybrid fraction? Is that the right fraction? How do you know if it is the right value to use?
On Sep 8, 2017 9:13 AM, "Fecher, Gerhard" <fec...@uni-mainz.de> wrote: > Now I am a little confused > do you think that it was the convergence criteria that I found a magnetic > moment of 2.5 mu_B instead of 0.05 mu_B at the V ? > or did I make another mistake ;-) > > Indeed, you are right, the 0.05 mu_B might be a result of to bad > convergence > however, to check if such a moment is something reliable you will need > brute force with respect to the number of k-points, > that is, if you think you have enough k-points, then just double the > number or use ten times more. > > 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 > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin > Abo [gs...@crimson.ua.edu] > Gesendet: Freitag, 8. September 2017 03:14 > An: wien@zeus.theochem.tuwien.ac.at > Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium > sulphide > > Perhaps the -ec 0.001 and -cc 0.001 are too large of values. > > As I recall, to be well-converged, it is usually best to use about the > default values seen in the post [1] or WIEN2k 17.1 usersguide [2] as: > > -cc 0.0001 > -ec 0.0001 > > It sounded like about the default value for -ec was good unless something > like -ec 0.00001 was desired to reduce numerical noise, but anything > smaller seemed useless [3,4]. > > For -cc, 0.00001 also may be the lowest limit [5] and quite ambitious to > try to use [6]. > > In section "4.5.4 Antiferromagnetic (AFM) calculations" on page 46 in the > usersguide [2], there is the statement: > > "If nothing changes (E-tot and other properties), then you are ok, > otherwise make sure the scf calculation is well converged (-cc 0.0001 or > better)." > > If I read from the statement correctly, a well converged scf calculation > typically uses -cc with a value of 0.0001 or smaller. Though, there is a > realistic limit as mentioned above on how small it could be set. > > In [7], it sounded important that the -cc value was low for the :MMIn > values. > > So, maybe the calculation can still converge further such that possibly > the "MMI for V1" and "MMI for V2" will both become zero when they reach > better convergence. > > [1] https://urldefense.proofpoint.com/v2/url?u=https-3A__www. > mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_ > msg12620.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=f9OQB58xMpbV6Lxpk__ > HpxluI7of8Wtd-3YLf2lPt_8&e= > [2] https://urldefense.proofpoint.com/v2/url?u=http-3A__susi. > theochem.tuwien.ac.at_reg-5Fuser_textbooks_usersguide.pdf&d=DwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=TCMEVNSrK2nolGGe5- > C05t8ketTafBun308-sPwbSr8&e= > [3] https://urldefense.proofpoint.com/v2/url?u=https-3A__www. > mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_ > msg10650.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=VjvsRncxyQorRh7HOmO2fuwWOIHPpl > dwZqlw7ILvngo&e= > [4] https://urldefense.proofpoint.com/v2/url?u=https-3A__www. > mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_ > msg16077.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=lH1yPQOSaJ_GztqMkk026Tcc2fwAuxAXbhNQuhM_ > 2DI&e= > [5] https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_pipermail_wien_2008-2DNovember_011797.html&d= > DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=W5RtSfQEcEU0WsmZiU7e3_ > 5MWzhybsiJaRvTF6IyhTQ&e= > [6] https://urldefense.proofpoint.com/v2/url?u=https-3A__www. > mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_ > msg11558.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=XeeQ2aYI6lqjBhzBFbXpOEQPUwE4SV > EcnONj7dD1rQE&e= > [7] https://urldefense.proofpoint.com/v2/url?u=https-3A__www. > mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_ > msg09231.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=UDJN0FpwW82u_MDBUXX9qJHyBeEwv1MbREm7QIgj0Ec > &e= > > On 9/7/2017 9:11 AM, Abderrahmane Reggad wrote: > Hi All > > I have used the PBE+EECC calculation for 3 configurations: nm, fm and afm > I and I found that the afm I is the most stable. > > The energy criterion and charge are 0.001 Ry and 0.001 e respectively. > > I don't worry about if the material is really antiferromagnetic or > paramagnetic because of: > > 1- I found only one experimental study that they found the compound to be > pauli magnetic and one theoritical study which they found the compound to > be non magnetic and these two studies are not sufficient to judge the > compound to be in a such state. The theoritical study used the GGA method > which is not good for correlated systems. > > 2- In the anfiferromagnetic state afm I in the NiAs structure for vanadium > sulphide I found the following results: > > MMI for V1: 0.05 MB > MMI for V2 :- 0.05 MB > MMI for S: 0 MB > > My questions are now: > > what's the definition of non magnetic compound ? > > I think we can talk about non magnetic calculation and not about non > magnetic compounds. > > As Blaha said we can't silulate the paramagnetic state or at at least it's > difficult to do it because we can't orientate the spins randomly ang > maintain the total magnetic moment equals to zero. > > Because of the Hind's prediction and because the impaired number of the > V2+ ion to equal 3 I believe the atomic magnetic moment to be different > from zero. > > Best regards > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=SY0UefzGR35jjNfy2ZlWrjnN8bSGIa > dYARqwHSlhDFQ&e= > SEARCH the MAILING-LIST at: https://urldefense.proofpoint. > com/v2/url?u=http-3A__www.mail-2Darchive.com_wien- > 40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=IqtmMtrsPmzO8Q_ > 7OyBUFU8KovAS1oJ7eHocil7ijPM&s=GRSNCssl2wxyjqUli1uvisNZRWax6D > co9v2CodukFWI&e= >
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