Dear all Wien2k users Finally I used HDLOs for f and d electrons, lvns=6, TEMPS 0.002 as L.Marks mentioned. RMT*Kmax=8.5 as before.
case.in1: WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) 8.50 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm) 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -2.95 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -1.48 0.0010 CONT 1 3 0.30 0.0010 CONT 2 2 0.30 0.0010 CONT 2 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -2.95 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -1.48 0.0010 CONT 1 3 0.30 0.0010 CONT 2 2 0.30 0.0010 CONT 2 K-VECTORS FROM UNIT:4 -9.0 1.5 117 emin / de (emax=Ef+de) / nband case.in2: TOT (TOT,FOR,QTL,EFG,FERMI) -12.0 56.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave TEMPS 0.002 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 2 0 4 0 4 3 6 0 6 3 6 6 0 0 2 0 3 3 4 0 5 3 6 0 6 6 12.00 GMAX NOFILE FILE/NOFILE write recprlist I’ve started from stracth and used 1000 k-points (81 IBZ). I didn’t use -it etc. ec 0.0001 and cc 0.0001. It converged rather fast after 1.5 hr after running 170 cycles. But I got *WARNING** TOTAL ENERGY IN Ry = -77040.36606788 Looking at case.scf I saw: :WARN : QTL-B value eq. 4.32 in Band of energy 0.57054 ATOM= 1 L= 3 :WARN : You should change the E-parameter for this atom and L-value in case.in1 So I have to change “E-parameter“ and “L-value” in case.in1. I can do trail and error, but if someone have hint on direction I would be happy to hear. Could it be other parameter? Victor בתאריך יום א׳, 20 בינו׳ 2019 ב-20:01 מאת Peter Blaha < pbl...@theochem.tuwien.ac.at>: > I disagree with Lauries point: Eventually I want to do even an > "unphysical" calculation, of course it might be you have to pay a price > for it, because this unphysical model as eg. a spike in the DOS at EF. > And mixer should lead to convergence, but sometimes has problems > (Lauries mixer is still one of the big advantages of WIEN2k. I know > other codes, which would not be able to converge a 5f system at all). > > In any case, put a HDLO (5f) and increase LVNS=6 first. > > Most importantly: why are you starting from scratch when doing the > k-mesh tests. This is very error prone and in particular burns cpu-hours > completely unnecessarily. > > One of my main "advises" is always: do an init_lapw only ONCE ! (except > you have to change spheres). > > You will get much better internal convergence when you continue using > the previous calculation: > > loop: > runsp .... > save XXX-k-points > x kgen (increase the mesh always at least by a factor of 2 (maybe even 4). > goto loop > > I'm not so much surprised about the k-mesh for a magnetic 5d-element > calculation. I start with 10000 k-points for every metallic spd-element > and test it with 50000 k. You may need 100 000 or even more. (optics for > fcc Al is not fully converged with 1 000 000 k-points !). It does not > cost much cpu, since you should start with a nearly converged calculation. > > Your :DIS is still quite large, try to bring it below 0.0001 > > You can try TEMPS 0.002 as Laurence advised. This will most likely > improve convergence, but most likely also reduce MMT a little bit, which > is ok when you compare with room temp experiments, but not for 4k > measurements ... > > > > Am 20.01.2019 um 17:50 schrieb Laurence Marks: > > Sorry Fabien, I am dubious that k-points is the issue, I suspect a bad > > model. > > > > Let me explain, repeating some things I have said before or are in the > > mixer notes albeit perhaps buried. > > > > An "easy" assumption that many people make is that dft problems are well > > posed, so have "simple" fixed-point solutions. In fact this is not true. > > In reality dft problems have stacks of numerical issues which leads to > > "noise". You can think about this in terms of finding the minimum of > > "F(x) = x*x + Constant*Noise(x)" where Noise(x) is some randomly > > generated noise. The larger Constant is, the larger the deviation is > > from x=0 of the apparent minimum. Averaging over more k-points may > > reduce Constant, but often in my experience does relatively little. > > > > A symptom of noise is poor convergence -- which is clearly what is > > occurring here. > > > > If you improve the convergence rate you will reduce the noise. Some > > suggestions: > > > > 1) Use HDLO and reduce RMT > > 2) Reduce RMT and use HDLO > > 3) Larger LM (e.g. 8) > > 4) Larger gmax in case.in2 (e.g. 16) > > 5) Use TEMPS 0.0018 (room temperature) > > 6) Peter's suggestions > > > > On Sun, Jan 20, 2019 at 10:27 AM t...@theochem.tuwien.ac.at > > <mailto:t...@theochem.tuwien.ac.at> <t...@theochem.tuwien.ac.at > > <mailto:t...@theochem.tuwien.ac.at>> wrote: > > > > Hi, > > > > If not too expensive, you could try more k-points (20000 and 25000) > > to see if the fluctuations persist. > > > > Questions: how many atoms in the unit cell? Are you optimizing the > > position of atoms? > > > > F. Tran > > > > On Sunday 2019-01-20 17:17, Victor Zenou wrote: > > > > >Date: Sun, 20 Jan 2019 17:17:55 > > >From: Victor Zenou <za...@post.bgu.ac.il > > <mailto:za...@post.bgu.ac.il>> > > >Reply-To: A Mailing list for WIEN2k users > > <wien@zeus.theochem.tuwien.ac.at > > <mailto:wien@zeus.theochem.tuwien.ac.at>> > > >To: A Mailing list for WIEN2k users > > <wien@zeus.theochem.tuwien.ac.at > > <mailto:wien@zeus.theochem.tuwien.ac.at>> > > >Subject: Re: [Wien] proper k-points for Nd > > > > > >Dear Peter, LDM and wien2k users > > >I did some more calculation with energy and CHARGE convergence > > criteria > > >equal to 10^-4 Ryd and 10^-3, respectively. The energy usually > > converged to > > >1*10-5 or even 1*10^-6. Still I get energy fluctuation up to > > 4*10-2 Ryd > > >(please see below) > > >I didn't check AFM yet, but this is not the point. The point is to > get > > >"stable" calculation for optimal k-points. > > >I have to say that for each calculation I totally aresed all file > > except > > >case.struc. > > >Also I used all defaults as well as gmax=12, also > > rmt(min)*kmax=8.5, for all > > >calculations. > > >I can repeat all calculation with smaller RMT, such as 2.5, or to > > check > > >HDLO. > > >I think I will start with smaller RMT. Any comments / suggestions? > > >Victor > > > > > >K-pointsIBZ E [Ryd], 10-4 CHARGE convergence CHARGE DISTANCE MMTOT > > >3000 208 -77040.50516761 -.000504 0.000825 16.00318 > > >5000 280 -77040.48748499 -.000544 0.000758 16.68523 > > >7500 455 -77040.51668342 -.000862 0.000183 16.62547 > > >10000 540 -77040.48747210 -.000817 0.000499 16.67544 > > >15000 840 -77040.46976815 -.000216 0.001362 16.64536 > > > > > > > > > > > > > > > > > -- > > 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 <http://www.numis.northwestern.edu> ; > > Corrosion in 4D: MURI4D.numis.northwestern.edu > > <http://MURI4D.numis.northwestern.edu> > > Partner of the CFW 100% program for gender equity, > > www.cfw.org/100-percent <http://www.cfw.org/100-percent> > > Co-Editor, Acta Cryst A > > > > _______________________________________________ > > 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 > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > _______________________________________________ > 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 >
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