Yes, I can try 20,000 and 25,000 or even 30,000, but I never had to go for that large number. There are 4 atoms with fixed positions : 2a (0,0,0), 2c (1/3,2/3,1/4), so relaxation of atoms can't be done. I have to mention its not at its optimal volume, which will be done later. Victor
בתאריך יום א׳, 20 בינו׳ 2019 ב-18:27 מאת <[email protected]>: > 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 <[email protected]> > >Reply-To: A Mailing list for WIEN2k users < > [email protected]> > >To: A Mailing list for WIEN2k users <[email protected]> > >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 > > > > > >_______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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