[Wien] Regarding "gather_energy.pl"

[Gavin Abo]

I haven't used gather_energy.pl in quite some time so I don't remember 
its exact usage.  However, it appears that your folder is missing files 
from a parallel spin polarized without spin orbit calculation that 
should be something like final-scf.energyup_01, final-scf.energyup_02, etc.

On 8/14/2021 9:51 AM, Mohaddeseh Abbasnejad wrote:
> Dear Gavin Abo,
>
> Thanks for your help.
> I had installed BoltzTraP2 using the pip command.
> Now, I installed the code directly and I also modified the 
> "gather_energy.pl <http://gather_energy.pl>" file using a patch for that.
> However, I receive the following error:
> user at user-Standard-PC-i440FX-PIIX-1996:~/Malekloo/final-scf$ 
> ~/boltztrap-1.2.5/util/gather_energy.pl <http://gather_energy.pl> 
> final-scf -up
> cat: 'final-scf.energyup_??': No such file or directory
>
> Any help would be appreciated.
>
> Regards,
> Mohaddeseh
>
>
> On Sat, Aug 14, 2021 at 7:22 PM Gavin Abo <gabo13279 at gmail.com 
> <mailto:gabo13279 at gmail.com>> wrote:
>
>     Are you perhaps referring to the gather_energy.pl
>     <http://gather_energy.pl> in the BoltzTraP.tar.bz2 file
>     downloadable at [1] as well as the patch available for it at [2]?
>
>     [1]
>     https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/
>     <https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/>
>     [2] https://github.com/gsabo/BoltzTraP-Patches/tree/master/1.2.5
>     <https://github.com/gsabo/BoltzTraP-Patches/tree/master/1.2.5>
>
>
>     On 8/14/2021 8:47 AM, Mohaddeseh Abbasnejad wrote:
>>     Dear experts,
>>
>>     Hello
>>
>>     I have installed WIEN2k version 21.1 successfully.
>>     However, there is no "gather_energy.pl <http://gather_energy.pl>"
>>     file in the installed directory.
>>     Any help would be appreciated.
>>
>>     Regards,
>>     Mohaddeseh
>>
>>     -- 
>>     ---------------------------------------------------------
>>     Mohaddeseh Abbasnejad,
>>     Assistant Professor of Physics,
>>     Faculty of Physics,
>>     Shahid Bahonar University of Kerman,
>>     Kerman, Iran
>>     P.O. Box 76169-133
>>     Tel: +98 34 31322199
>>     Fax: +98 34 33257434
>>     Cellphone: +98 917 731 7514
>>     E-Mail: mohaddeseh.abbasnejad at gmail.com
>>     <mailto:mohaddeseh.abbasnejad at gmail.com>
>>     Website: academicstaff.uk.ac.ir/moabbasnejad
>>     <http://academicstaff.uk.ac.ir/moabbasnejad>
>>     ---------------------------------------------------------
>
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>
> -- 
> ---------------------------------------------------------
> Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail: mohaddeseh.abbasnejad at gmail.com 
> <mailto:mohaddeseh.abbasnejad at gmail.com>
> Website: academicstaff.uk.ac.ir/moabbasnejad 
> <http://academicstaff.uk.ac.ir/moabbasnejad>
> ---------------------------------------------------------
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