I quickly created a WIEN2k 17.1 test case (as shown below) and believe I
have reproduced the issue.
The 7_SrPtAs.bands.agr that was generated shows 6 lines between the M
and K labels with data toler /1.d-07/. The 5_SrPtAs.bands.agr that was
generated using data toler /1.d-05/ does not have those lines. [
https://github.com/gsabo/WIEN2k-Patches/blob/master/17.1/SrPtAs_bandstructure_vlines.pdf
]
However, the agr files are missing the SIGMA label specified in
SRC_templates/hcp.klist and no vertical line appears at SIGMA. The
SIGMA label does seem to appear okay in the PostScript (ps) file created
by "plot bandstructure" in w2web.
It may be that the vertical lines are because I just used an improper
k-path for this structure, didn't include other special point labels, or
perhaps, the algorithm used by the code to generate the vertical lines
is limited or not yet designed to properly handle hexagonal lattice. So
I feel the issue might not be due to the data toler /1.d-07/, but
something to do with eps1, eps2, and eps3 formulas used on lines 67-69
in bz_lin.f.
Currently, another way I can think of to remove the vertical lines as a
workaround, would be to plot the bandstructure (using a less automated
method; plotting more by hand) in another program, such as Origin [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15255.html
], using case.spaghetti_ene or use the Grace GUI (xmgrace) to edit by
hand the agr file by selecting Plot->Axis properties followed by editing
the "Tick location - Label" fields under the Special tab.
username@computername:~/wiendata/SrPtAs$ ls SrPtAs.struct
SrPtAs.struct
username@computername:~/wiendata/SrPtAs$ init_lapw -b
...
init_lapw finished ok
username@computername:~/wiendata/SrPtAs$ run_lapw
...
in cycle 9 ETEST: .0001754200000000 CTEST: .008216
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER END
ec cc and fc_conv 1 1 1
> stop
username@computername:~/wiendata/SrPtAs$ cp
$WIENROOT/SRC_templates/hcp.klist SrPtAs.klist_band
username@computername:~/wiendata/SrPtAs$ x lapw1 -band
LAPW1 END
114.3u 2.9s 1:57.54 99.7% 0+0k 0+79704io 0pf+0w
username@computername:~/wiendata/SrPtAs$ x lapw2 -band -qtl
LAPW2 END
16.5u 0.4s 0:17.00 99.7% 0+0k 8+51528io 1pf+0w
username@computername:~/wiendata/SrPtAs$ grepline_lapw :FER *.scf 1
in 1 files:
SrPtAs.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.5715462774
username@computername:~/wiendata/SrPtAs$ sed -n 9p SrPtAs.insp
1 0.xxxx # Fermi switch, Fermi-level (in Ry
units)
username@computername:~/wiendata/SrPtAs$ gedit SrPtAs.insp
username@computername:~/wiendata/SrPtAs$ sed -n 9p SrPtAs.insp
1 0.5715462774 # Fermi switch, Fermi-level (in
Ry units)
username@computername:~/wiendata/SrPtAs$ x spaghetti
SPAGH: Read band energy from case.output1
number of k-points read in case.vector= 61
SPAGH END
0.1u 0.0s 0:00.22 86.3% 0+0k 8+2000io 0pf+0w
username@computername:~/wiendata/SrPtAs$ cp SrPtAs.bands.agr
7_SrPtAs.bands.agr
username@computername:~/wiendata/SrPtAs$ xmgrace 7_SrPtAs.bands.agr
*Change data toler /1.d-07/ to /1.d-05/*
username@computername:~/WIEN2k/SRC_spaghetti$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/bz_lin.patch
...
username@computername:~/WIEN2k/SRC_spaghetti$ patch -b bz_lin.f
bz_lin.patch
patching file bz_lin.f
username@computername:~/WIEN2k/SRC_spaghetti$ make
username@computername:~/WIEN2k/SRC_spaghetti$ cp spaghetti ..
username@computername:~/WIEN2k/SRC_spaghetti$ cd ~/wiendata/SrPtAs/
username@computername:~/wiendata/SrPtAs$ x spaghetti
SPAGH: Read band energy from case.output1
number of k-points read in case.vector= 61
SPAGH END
0.1u 0.0s 0:00.19 100.0% 0+0k 0+2000io 0pf+0w
username@computername:~/wiendata/SrPtAs$ cp SrPtAs.bands.agr
5_SrPtAs.bands.agr username@computername:~/wiendata/SrPtAs$ xmgrace
5_SrPtAs.bands.agr
*Restore data toler back to /1.d-07/*
username@computername:~/WIEN2k/SRC_spaghetti$ mv bz_lin.f.orig bz_lin.f
username@computername:~/WIEN2k/SRC_spaghetti$ make clean
...
username@computername:~/WIEN2k/SRC_spaghetti$ make
...
username@computername:~/WIEN2k/SRC_spaghetti$ cp spaghetti ..
SrPtAs
H LATTICE,NONEQUIV.ATOMS: 3 194_P63/mmc
MODE OF CALC=RELA unit=ang
8.121290 8.121290 17.174594 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 4
-1: X=0.00000000 Y=0.00000000 Z=0.50000000
Sr NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 38.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333333 Z=0.75000000
Pt NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 78.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.66666667 Y=0.33333333 Z=0.25000000
MULT= 2 ISPLIT= 4
-3: X=0.33333333 Y=0.66666667 Z=0.75000000
As NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
1
-1 1 0 0.00000000
-1 0 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 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
6
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
8
1-1 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
11
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
12
0 1 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
13
0-1 0 0.00000000
1-1 0 0.00000000
0 0-1 0.50000000
14
-1 1 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
15
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
16
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
17
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
18
1-1 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
19
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
20
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
21
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
22
1-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
23
1 0 0 0.00000000
1-1 0 0.00000000
0 0-1 0.50000000
24
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