[Wien] [EXTERNAL] Bands are often not smooth when zoom in

[Zhu, Jianxin]

What rkmax value are you using? Usually a larger rkmax helps make the bands smooth.

Jianxin


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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of: 巴拉比 <balabi at qq.com<mailto:balabi at qq.com>>
Date: Friday, Jan 22, 2021, 8:15 AM
To: wien <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Subject: [EXTERNAL] [Wien] Bands are often not smooth when zoom in

Dear wien2k developers,

I found bands obtained from wien2k are often not smooth and have many small sawtooth bumps especially when you zoom in. I can reproduce this kind of band artifacts in version 19.2 and 17.1, on differnet computers and link to different version of MKL. I'll take simple copper as an example to show how I obtain the bands:

the structure file I use is as:

blebleble
F   LATTICE,NONEQUIV.ATOMS:  1 225 Fm-3m
             RELA
  6.872726  6.872726  6.872726 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Cu1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       6
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
       7
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       9
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      10
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      11
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      12
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      13
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      14
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      15
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      16
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      17
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      18
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      19
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      20
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      21
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      22
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      24
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      25
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      26
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      27
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      28
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      29
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      30
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      31
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      32
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      33
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      34
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      35
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      36
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      37
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      38
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      39
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      40
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      41
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      42
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      43
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      44
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      45
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      46
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      47
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      48

then I do step by step
1. init_lapw -b
2. run_lapw -in1new 3   # I use -in1new 3 to avoid the QTL-B value warning message in the last few cycles of case.scf file
3. using xcrysden to generate a k path along GAMMA-W-X-L with 400 k points.
    since the klist_band file is too long. I share it on https://pastebin.com/ZaYuFMZE
4. x lapw1 -band
5. x lapw2 -band -qtl

finally, I use the data in case.qtl to plot bands
in [-10eV,10eV] range, it looks pretty normal as shared in below link
https://pasteboard.co/JKPC1tB.png
in [-2eV,-1eV] zoom in range, the look of bands becomes abnormal with full of sawtooth bump as shared in link
https://pasteboard.co/JKPCB7Y.png

So I am wondering if this is a bug? Or what I have done wrong to have this kind of bands(it appears in all my other bands calculation)? I inspected the k path and found it is pretty fine. So I can not think of a reason why the eigenvalue solutions would be discontinous at two nearby k points.

best regards






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