[Wien] BoltzTraP transport properties

[Gavin Abo]

Sounds like that fixed the problem for you [1]. If not, do you have 
NOCALC instead of CALC in case.intrans [2,3]?

[1] gather_energy.patch: 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13418.html

[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04755.html

[3] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10740.html

On 7/20/2017 7:44 PM, Lagoun brahim wrote:
> thank you Karima
>
> I gathered the energy's  files
>
> 2017-07-21 3:41 GMT+02:00 karima Physique <physique.karima at gmail.com 
> <mailto:physique.karima at gmail.com>>:
>
>     If you run a parallel calculation, you must first lunch the
>     command: gather_energy.pl <http://gather_energy.pl>
>
>     2017-07-21 3:35 GMT+02:00 Lagoun brahim <b.lagoun at lagh-univ.dz
>     <mailto:b.lagoun at lagh-univ.dz>>:
>
>         hallo every one
>
>         i am doing a  transport properties calculation with
>         (wien2k14.2+BoltzTraP 1.2.5) code but when i execute: x_trans
>         BoltzTrP with or without the flags: (-up or -dn or -so) i have
>         the following error message:
>         x_trans BoltzTraP
>          ================ BoltzTraP vs 1.2.5 =============
>          LiFePO42
>           XXXXXXXX
>         forrtl: severe (24): end-of-file during read, unit 48, file
>         /home/LiFePO42/LiFePO42.engre
>         Image              PC Routine            Line Source
>         BoltzTraP          000000000058BFBA Unknown              
>         Unknown  Unknown
>         BoltzTraP          000000000058AB35 Unknown              
>         Unknown  Unknown
>         BoltzTraP          00000000004BAC26 Unknown              
>         Unknown  Unknown
>         BoltzTraP          00000000004776E6 Unknown              
>         Unknown  Unknown
>         BoltzTraP          0000000000476E59 Unknown              
>         Unknown  Unknown
>         BoltzTraP          0000000000497EA4 Unknown              
>         Unknown  Unknown
>         BoltzTraP          00000000004084C3 bandstructure_mp_        
>         133 m_bandstructure.F90
>         BoltzTraP          00000000004126DA MAIN__                   
>         266 BoltzTraP.F90
>         BoltzTraP          0000000000404A5C Unknown              
>         Unknown  Unknown
>         libc.so.6          00002AC5C7439B05 Unknown              
>         Unknown  Unknown
>         BoltzTraP          0000000000404959 Unknown              
>         Unknown  Unknown
>         0.019u 0.006s 0:00.02 50.0%     0+0k 0+8io 0pf+0w
>
>
>         i use ifort compiler + mkl libraries (the same think when i
>         compile the code with gfortran compiler with blas and lapack)
>         any suggestion
>         the tests work very well
>         thank you in advance
>
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