[Wien] Potential bug with initso_lapw in version 18.2

[Peter Blaha]

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/wien@zeus.theochem.tuwien.ac.at/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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