[Wien] BoltzTraP transport properties

[Lagoun brahim]

Thank you Gavin it work
yes the problem is the NOCAL instead CAL
thank you very much again


2017-07-21 3:49 GMT+02:00 Gavin Abo <gsabo at crimson.ua.edu>:

> 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 at 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>:
>
>> If you run a parallel calculation, you must first lunch the command:
>> gather_energy.pl
>>
>> 2017-07-21 3:35 GMT+02:00 Lagoun brahim <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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