[Wien] Bands are often not smooth when zoom in
巴拉比
balabi at qq.com
Fri Jan 22 16:10:29 CET 2021
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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