[Wien] Potential bug in WIEN2k 21.1 - read_vorb_files

[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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