Did you reduce the RMTs? Until you do I expect GIGO. On Thu, Jan 24, 2019 at 2:28 PM Victor Zenou <za...@post.bgu.ac.il> wrote:
> 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.in > <https://urldefense.proofpoint.com/v2/url?u=http-3A__case.in&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=3YNmOiqug5l1WeudxVxiJR1Z7y6mzREciQsTTIoIEZI&e=> > 2: > > 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 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=yDtS64Gn0BW5LZtci1IGnXikcYkizDD22CCZKQJssmA&e=> >> <http://www.cfw.org/100-percent >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=yDtS64Gn0BW5LZtci1IGnXikcYkizDD22CCZKQJssmA&e=> >> > >> > Co-Editor, Acta Cryst A >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=htIbP3XRI3cRQYN3M8SHF4ycnwcUyLDGUQ6Vc-z0X4M&e=> >> > SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=RHXGDTdZ6XmrZ6hhhGIvhxwDHCaV-y-tQRC6V9whojQ&e=> >> > >> >> -- >> -------------------------------------------------------------------------- >> 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 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=LSAgL0NP_idGFIwTieomhEI9L23Rnyv-cjAShgdHLwg&e=> >> WWW: >> >> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_tc-5Fblaha-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=niFQeTEb7ixiOf_lxwqWiU3j2au6o87FvkZ_oHKsVX4&e=> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=htIbP3XRI3cRQYN3M8SHF4ycnwcUyLDGUQ6Vc-z0X4M&e=> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=28Unab2_PMhNTfCBOLqfcq1inwyHdbI_dlCMNvwLK84&s=RHXGDTdZ6XmrZ6hhhGIvhxwDHCaV-y-tQRC6V9whojQ&e=> >> > -- 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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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