[Wien] IRelast in WIEN2k_21.1

Mikhail Nestoklon nestoklon at mail.ru
Thu Nov 11 19:08:27 CET 2021


Dear wien2k community,
I’ve tried to use IRelast package following UG 8.9 and it did not work. 
In the directory with the calculations (for the hexagonal case), I am running ‘set_elast_lapw‘, the setup is pretty straightforward. However, when I am running ‘calljob_lapw‘, the result is ‘HEX.job: Command not found.‘
There are HEX.job files in elast-constant/c???/case/ directories, but it seems ‘calljob_lapw‘ is not aware of their presence. 
Moreover, if I am trying to run these files manually, the result is something like ‘ERROR status in Styp1_-2.0‘.
 
I’ve tried to do the procedure starting from clean case, with only case.struct file, this does not work as well. There are some problems with auto_init_lapw which I did not try to analyze in details. 
 
Could anyone with the relevant experience check this package in the current WIEN2k version and confirm that it does work?
 
Thank you in advance.
 
Sincerely yours,
Mikhail Nestoklon
 
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