[Wien] proper k-points for Nd

[Victor Zenou]

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 <‪tran at theochem.tuwien.ac.at‬‏>:‬

> 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 <zanov at post.bgu.ac.il>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at 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
> >
> >
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