[Wien] proper k-points for Nd

[Victor Zenou]

Thanks Pandey for your kind help.

Actually 60,000 k-points done parallel without iterative
denationalization gave the ENERGY convergence better than ~5X10^-8 and
charge convergence better than 9*10^-5. Basically, same magnetic moment.
(E=-77040.4697676 Ryd; MMTOT=16.645).

But your calculations were done more efficiently, so 6000 k-points were
enough.

Dear Laurie, I used the RMT for few other phases with RTM(Nd)=2.7. That's
why I wanted to stay with the same large RMT. I did try RMT(Nd)=2.5, with
HDLOs for d and f electrons and got the same energy warning. I'm not sure
what's happened, but right now I plan to repeat k-test with RMT(Nd)=2.5,
better charge convergence (maybe even cc 0.00001 as was done by Pandey) and
without iterative denationalization.

 “Failure is instructive. The person who really thinks learns quite as much
from his failures as from his successes.” ― *John Dewey*

‫בתאריך יום ו׳, 25 בינו׳ 2019 ב-1:32 מאת ‪Tribhuwan Pandey‬‏ <‪
tribhuwan.physics at gmail.com‬‏>:‬

> Dear Victor, and Wien2k developers,
>
> I recently ran some calculations on bulk Nd, and I thought of adding some
> points to this discussion. There are few differences between mine and
> Victor's calculations: I am using *wien2k-14.1 (built with intel compiler
> and fftw), APW basis*, *Nd RMT: 2.44, RKmax: 9.33, and GMax = 12.0*
>
> I first ran the calculations with -cc 0.0001, once calculations was
> converged  to eliminate the possibility of false convergence, I cranked it
> up to 0.00001.
>
> Below it the convergence with respect to K points:
>
> K-points in the full              Energy (RyD)
>
> Bz                                                                   MMTOT
>  300                                -77040.47848889                16.54268
> 1200                                -77040.47806017
> 16.75716
> 6000                                -77040.47815237
> 16.79681
> 12000                              -77040.47815397
> 16.80318
> 24000                              -77040.47815103                16.80044
> 30000                               -77040.47815007                16.80171
> 36000                               -77040.47814952                16.80263
>
>
> In my calculations energy convergences reasonably well (0.01 meV)  with
> respect to  K-points.
>
> PS. Victor, I am sharing my files at this link
>
>
> https://drive.google.com/file/d/1rOKoRph6zVAkgAUjc64-Xgi6av3XmdSU/view?usp=sharing
>
> if it helps to track down the issue. Not sure if your problem occurs from
> the different wien versions, which is quite unlikely.
>
> Hope it helps.
>
> Thanks
> Pandey
>
> --
> ____________________________________________
> ____________________________________________
> Tribhuwan Pandey, Ph. D
> Postdoctoral Research Associate
> Condensed Matter Theory Group
> Materials Science and Technology Division
> Oak Ridge National Laboratory, Oak Ridge, USA
> _____________________________________________
> _____________________________________________
>
>
>
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