[Wien] proper k-points for Nd

[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
>
>
>