Hi,
the "session information" is meant as an information, and while one can
change some options, this would not make sense and should not be done.
Eg. when you make a spin-polarized initialization and later on switch
spin-polarization off, the calculations will crash. The same is true
vice versa.
The "complex" setting is in more recent versions of WIEN2k done
automatically based on the struct file. It checks if inversion is
present in case.struct. However, if there is no struct file, this test
yields "complex calculation" (obviously, inversion symmetry is not
present).
I've now modified checkcomplex_lapw such that it returns nothing when
the struct file is missing.
In essence: "session information" might give some information AFTER a
calculation has been done, but is not meant to change this info.
Best regards
Peter Blaha
Am 02.04.2024 um 22:01 schrieb Per-Anders Glans-Suzuki:
Dear Wien2k users,
I just did a fresh install of Wien2k 23.2 on a new computer and running
a sanity check with the TiC example.
Issue:
- I can’t turn ‘complex calculation’ off in session information..
- Upon further investigation I also can’t turn AFM calculation on.
- However, I *can* turn spin polarization on or off, and I can turn
parallel calculation on or off. I can also add comments.
For each of the three points above I clicked ‘Change session
information’, change one of the checkboxes, click ’save changes’, then
‘Click ro restart session’. When the session information is redisplayed,
‘complex calculation’ or ‘AFM calculation’ are unchanged no matter what
I do.
The session file ~/.w2web/<name>/sessions/<nnnnnn> is not updated when
attempting to change complex or AFM, but is updated when changing spin
polarized or parallel. Hence, I don’t believe there is an issue with
permissions…?
The TiC directory is empty.
If I kill w2web and edit the file under ~/.w2web/<name>/sessions/ and
restart w2web, the ‘Complex calculation’ is unchecked. However, if I
click ‘Change session information’, and then click ’Save changes’ on the
next screen without doing any changes, the ‘Complex calculaiton’ check
box is again checked.
I haven’t found anything in the mailing list except for a similar
question in 2013 where the answer was to remove old files and start
over, which I have attempted (actually, the TiC directory is empty when
first staring a session and when these anomalies are observed). Unless
there are more files somewhere… Please let me know if I’ve missed
something obvious, or if you’d like more info.
This is a Tuxedo laptop running tuxedo OS, which is basically Ubuntu.
gfortran/gcc version 11.4.0.
Perl version 5.34.0
Thank you,
Anders Glans
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
#!/bin/tcsh -f
if( "$1" == '-h' ) goto help
if($#argv != 1) goto help
set cmplx1=" "
set file=$1
if( -e $file.struct && ! -z $file.struct) then
set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c="CHECKED"};{if ($0 == "-1 0
0") {getline; {if ($0 == " 0-1 0"){getline; {if ($0 == " 0 0-1"){c=
""}}}}}};END{print c}'`
endif
echo $cmplx1
exit 0
help:
echo usage: checkcomplex_lapw case.struct [-h ]
echo checks if inversion symmetry is present in case.struct
echo returns CHECKED if inversion is not present
exit 1
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