"Honest disagreement is often a good sign of progress" -- Mahatma Ghandi
I am not offended that Peter does not agree with my view about noise.....😀 _____ 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 Sun, Jan 20, 2019, 12:01 Peter Blaha <pbl...@theochem.tuwien.ac.at wrote: > 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 > > http://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, > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=xSE398oHTfwG_PTsFSjWvVMWw39U4REnQdWSGKZFcgo&s=S5AWYPq0Frm5B0Y9r0oPnLz2mPC6I4feoR2l09Ep1B8&e= > < > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=xSE398oHTfwG_PTsFSjWvVMWw39U4REnQdWSGKZFcgo&s=S5AWYPq0Frm5B0Y9r0oPnLz2mPC6I4feoR2l09Ep1B8&e= > > > > Co-Editor, Acta Cryst A > > > > _______________________________________________ > > 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=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=xSE398oHTfwG_PTsFSjWvVMWw39U4REnQdWSGKZFcgo&s=GFPxdJnzBjkKkfgW3ln73XSafj4_Ik1u1ac0RajFcbE&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=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=xSE398oHTfwG_PTsFSjWvVMWw39U4REnQdWSGKZFcgo&s=aw37c0ntsyUE1E9BH2Z9qpWCkjJERZgwB1ntoVu7-Zs&e= > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. 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