Re: [Wien] BoltzTraP transport properties

Gavin Abo Thu, 20 Jul 2017 18:50:34 -0700

Sounds like that fixed the problem for you [1]. If not, do you haveNOCALC 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.kar...@gmail.com<mailto:physique.kar...@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.lag...@lagh-univ.dz
    <mailto:b.lag...@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 UnknownUnknown UnknownBoltzTraP 000000000058AB35 UnknownUnknown UnknownBoltzTraP 00000000004BAC26 UnknownUnknown UnknownBoltzTraP 00000000004776E6 UnknownUnknown UnknownBoltzTraP 0000000000476E59 UnknownUnknown UnknownBoltzTraP 0000000000497EA4 UnknownUnknown UnknownBoltzTraP 00000000004084C3 bandstructure_mp_133 m_bandstructure.F90BoltzTraP 00000000004126DA MAIN__266 BoltzTraP.F90BoltzTraP 0000000000404A5C UnknownUnknown Unknownlibc.so.6 00002AC5C7439B05 UnknownUnknown UnknownBoltzTraP 0000000000404959 UnknownUnknown 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

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] BoltzTraP transport properties

Reply via email to