[Wien] proper k-points for Nd

Victor Zenou zanov at post.bgu.ac.il
Sun Jan 20 17:17:55 CET 2019


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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