The next wien2k version will support a -band switch like:
x joinvec -band
Regards
Peter Blaha
Am 10.09.2021 um 01:51 schrieb Rubel, Oleg:
Dear Marcus,
I just locked into ${WIENROOT}/x script. Here is the relevant part:
case joinvec:
set exe=joinvec
set dopara=1 para=para
cat <<EOF >$def
4,'$file.klist', 'old', 'formatted', 0
5,'$file.in1$cmplx1', 'old', 'formatted', 0
20,'$file.struct', 'old', 'formatted', 0
50,'$file.energy$hf$so$updn', 'old', 'formatted', 0
51,'$file.energy$hf$so$updn', 'unknown','formatted', 0
60,'$file.energy${hf}dum', 'old', 'formatted', 0
61,'$file.energy${hf}dum', 'unknown','formatted', 0
EOF
It looks like case.klist is the input file (unit 4). It should probably be
case.klist_band in your case. You can try to edit joinvec.def file manually
(change case.klist to case.klist_band) and then run
${WIENROOT}/joinvec joinvec.def
Best regards
Oleg
________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Marcus Ekholm
<marcus.ekh...@liu.se>
Sent: Thursday, September 9, 2021 08:25
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] join_vectorfiles and fold2bloch mismatch
Dear all,
I have an issue with fold2bloch and join_vectorfiles (Wien2k 21.1)
I have 4 vectorfiles after lapw1 -band. I can run fold2bloch on each file
individually:
fold2Bloch -c case.vectorup_X 2:2:2
where X=1..4, and the sum of the processed k-points equals the number of
k-points in the case.klist(_band) file.
However, if I try to join the vectorfiles with
x joinvec -up
or
x join_vectorfiles -up
the resulting case.vectorup file seems to include too few points (120 points
out of 338).
Am I using joinvec in the wrong way?
Best regards,
Marcus
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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