[Wien] proper k-points for Nd

[tran at theochem.tuwien.ac.at]

Try up to 30000. Either the k-mesh is not dense enough or
the scf convergence is still not ok (why is there still a
:DIS of 0.001362 for 15000 with "-cc 0.0001"?).

The difficulty to converge with respect to k-mesh size
has nothing to do with RMT or HDLO.

On Sunday 2019-01-20 17:36, Victor Zenou wrote:

>Date: Sun, 20 Jan 2019 17:36:23
>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
>
>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
>      >
>      >
>      >_______________________________________________
>      Wien mailing list
>      Wien at zeus.theochem.tuwien.ac.at
>      http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>      SEARCH the MAILING-LIST at: 
>      http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>