[Wien] Thermoelectric properties

[Gavin Abo]

Consider using BolzTraP version 2 [1] instead BolzTraP version 1.2.5.  I 
have seen no support (or limited support) for BolzTraP version 1.2.5.  
On the other hand, I have seen user support for BolzTraP2 in its Google 
group [2].

Regarding "x_trans: not found", probably you do not have x_trans in your 
PATH or you didn't specify the full path when using "x_trans 
BoltzTraP".  Did BolzTraP version 1.2.5 install correctly and were able 
to run the CoSb3 example (see [3])?

Regarding "gather_energy.p1: not found", it should be a lower case L in 
gather_energy.pl, but is looks like you used a numerical 1.  Also, the 
gather_energy.pl file has to either be moved to a folder in your PATH or 
you need to export the util folder in BolzTraP similar to exporting the 
src folder for x_trans [4].

If using gather_energy.pl, you might also need the gather_energy.patch [5].

[1] 
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/
[2] https://groups.google.com/forum/#!forum/boltztrap
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11850.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13498.html
[5] https://github.com/gsabo/BoltzTraP-Patches/tree/master/1.2.5


On 1/12/2019 9:25 AM, abderrazek khireddine wrote:
>
>         Hello,
>
>         I am facing a problem and need your help.
>
>         I want to calculate thermoelectric property using BoltzTrap ,
>         but I have got this problem: "sh: 1: gather_energy.p1: not
>         found" and "sh: 1: x_trans: not found" at last
>
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