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I quickly created a WIEN2k 17.1 test case (as shown below) and
believe I have reproduced the issue.<br>
<br>
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. [
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/blob/master/17.1/SrPtAs_bandstructure_vlines.pdf">https://github.com/gsabo/WIEN2k-Patches/blob/master/17.1/SrPtAs_bandstructure_vlines.pdf</a>
]<br>
<br>
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.<br>
<br>
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.<br>
<br>
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 [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15255.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15255.html</a>
], 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.<br>
<br>
username@computername:~/wiendata/SrPtAs$ ls SrPtAs.struct<br>
SrPtAs.struct<br>
username@computername:~/wiendata/SrPtAs$ init_lapw -b<br>
...<br>
init_lapw finished ok<br>
username@computername:~/wiendata/SrPtAs$ run_lapw<br>
...<br>
in cycle 9 ETEST: .0001754200000000 CTEST: .008216<br>
hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/SrPtAs$ cp
$WIENROOT/SRC_templates/hcp.klist SrPtAs.klist_band<br>
username@computername:~/wiendata/SrPtAs$ x lapw1 -band<br>
LAPW1 END<br>
114.3u 2.9s 1:57.54 99.7% 0+0k 0+79704io 0pf+0w<br>
username@computername:~/wiendata/SrPtAs$ x lapw2 -band -qtl<br>
LAPW2 END<br>
16.5u 0.4s 0:17.00 99.7% 0+0k 8+51528io 1pf+0w<br>
username@computername:~/wiendata/SrPtAs$ grepline_lapw :FER *.scf 1<br>
in 1 files:<br>
SrPtAs.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.5715462774<br>
username@computername:~/wiendata/SrPtAs$ sed -n 9p SrPtAs.insp<br>
1 0.xxxx # Fermi switch, Fermi-level (in
Ry units)<br>
username@computername:~/wiendata/SrPtAs$ gedit SrPtAs.insp<br>
username@computername:~/wiendata/SrPtAs$ sed -n 9p SrPtAs.insp<br>
1 0.5715462774 # Fermi switch,
Fermi-level (in Ry units)<br>
username@computername:~/wiendata/SrPtAs$ x spaghetti<br>
SPAGH: Read band energy from case.output1<br>
number of k-points read in case.vector= 61<br>
SPAGH END<br>
0.1u 0.0s 0:00.22 86.3% 0+0k 8+2000io 0pf+0w<br>
username@computername:~/wiendata/SrPtAs$ cp SrPtAs.bands.agr
7_SrPtAs.bands.agr <br>
username@computername:~/wiendata/SrPtAs$ xmgrace 7_SrPtAs.bands.agr
<br>
<br>
<b>Change data toler /1.d-07/ to /1.d-05/</b><br>
<br>
username@computername:~/WIEN2k/SRC_spaghetti$ wget
<a class="moz-txt-link-freetext" href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/bz_lin.patch">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/bz_lin.patch</a><br>
...<br>
username@computername:~/WIEN2k/SRC_spaghetti$ patch -b bz_lin.f
bz_lin.patch <br>
patching file bz_lin.f<br>
username@computername:~/WIEN2k/SRC_spaghetti$ make<br>
username@computername:~/WIEN2k/SRC_spaghetti$ cp spaghetti ..<br>
username@computername:~/WIEN2k/SRC_spaghetti$ cd ~/wiendata/SrPtAs/<br>
username@computername:~/wiendata/SrPtAs$ x spaghetti<br>
SPAGH: Read band energy from case.output1<br>
number of k-points read in case.vector= 61<br>
SPAGH END<br>
0.1u 0.0s 0:00.19 100.0% 0+0k 0+2000io 0pf+0w<br>
username@computername:~/wiendata/SrPtAs$ cp SrPtAs.bands.agr
5_SrPtAs.bands.agr username@computername:~/wiendata/SrPtAs$ xmgrace
5_SrPtAs.bands.agr <br>
<br>
<b>Restore data toler back to /1.d-07/</b><br>
<br>
username@computername:~/WIEN2k/SRC_spaghetti$ mv bz_lin.f.orig
bz_lin.f<br>
username@computername:~/WIEN2k/SRC_spaghetti$ make clean<br>
...<br>
username@computername:~/WIEN2k/SRC_spaghetti$ make<br>
...<br>
username@computername:~/WIEN2k/SRC_spaghetti$ cp spaghetti ..<br>
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