[Wien] Potential bug in WIEN2k 21.1 - read_vorb_files

[Peter Blaha]

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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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