Dear Joseph Prentice,
Thank you very much for your report and the fix.
Yes, I believe your analysis and the fix is absolutely correct.
Best regards
Peter Blaha
Am 31.03.2022 um 19:29 schrieb Joseph Prentice:
Dear all,
I have been running calculations on iron selenide using WIEN2k 21.1 on
my local HPC facility, including an external magnetic field. However,
when I run these calculations using the command:
runsp_lapw -so -orbext -cc 0.00001 -ec 0.00001
‘runsp_lapw’ crashes when it tries to execute ‘read_vorb_files’. The
error message is that ‘Variable name must contain alphanumeric characters’.
After some digging, I found where I believe the error was originating.
In ‘x_lapw’, when the variable ‘exe’ is being set for the
‘read_vorb_files’ command (around l. 1055), the variable ‘def’ is reset
incorrectly, using the line:
set $def
This has the effect of trying to set a variable whose name is the
current value of ‘def’, which is presumably not the intended action,
particularly as the current value of ‘def’ contains the character ‘.’,
which is not allowed in variable names.
By changing the above line to
set def
which is in-line with the rest of the script, I have found that the
calculation now proceeds without crashing.
I hope that this is helpful – please let me know if I have something
incorrect, or if the above code actually works as intended. I am using
tcsh v6.20, if that affects how this piece of code runs.
Best wishes,
Joseph Prentice
Cooksey Early Career Teaching and Research Fellow
St Edmund Hall and Department of Materials
University of Oxford
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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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