After some additional info I can verify the problem.
It happens in cases WITH inversion symmetry, when you run init_so
several times and the number of equivalent atoms has been changed by a
previous init_so.
The problem is in the init_so script, which does not update the original
case.in2 file, because there is a previous mv instead of a cp command.
You can find in init_so_lapw (wien2k_19) or in initso_lapw (version 18)
...
if(! -e $file.in2c_so && -e $file.in2_so && ! -z $file.in2c_so
&& ! -z $file.in2_so ) mv $file.in2_so $file.in2c
if(! -e $file.in2c_so && -e $file.in2_so && ! -z $file.in2c_so
&& ! -z $file.in2_so ) mv $file.in2_so $file.in2
In the first line above, the "mv" should be a "cp" (copy instead of
move), otherwise case.in2 cannot be updated anymore in the next line and
the next init_so produces a wrong in2c file.
Regards and thanks for the report
Am 03.07.2019 um 04:51 schrieb Huseyin Ucar:
Dear Developers,
I was having similar problems to what is described in the mail below:
https://www.mail-archive.com/[email protected]/msg07758.html
Basically, when I do initso_lapw, and wanted to use the new structure
for SO calculations, the case.in2c file was causing the lapw2 to crash.
I did realize that the reason is because the case.in2c file is not
taking the GMAX value from case.in2 at all. I had to manually enter it
myself into case.in2c after initso_lapw is done. I want to emphasize it
again: case.in2c does not have the GMAX at the last row only when you
accept the new structure for SO calculations.
The question I would have at this point is: Will I need to manually fix
the case.in2c from this point on, or is there a patch I can use to fix
this issue once and for all. I also want to add that this particular
problem does not occur in the older versions.
Best,
Ucar
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