[Wien] proper k-points for Nd

[Tribhuwan Pandey]

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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