[Wien] join_vectorfiles and fold2bloch mismatch

[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-bounces at zeus.theochem.tuwien.ac.at> on behalf of Marcus Ekholm <marcus.ekholm at liu.se>
Sent: Thursday, September 9, 2021 08:25
To: wien at 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