[Wien] BoltzTraP

[Brahim ABRAIME]

Thank you Sir,
We will try these instructions

2015-02-13 20:36 GMT+00:00 Gavin Abo <gsabo at crimson.ua.edu>:

>  1) Download BoltzTraP.tar.bz2 from
>
> http://www.icams.de/content/?page_id=356
>
> 2) Change to and extract it in your home directory in a terminal with the
> two commands:
>
> cd ~
> tar xvf BoltzTraP.tar.bz2
>
> 3) Edit the Makefile in a text editor like gedit; in the terminal, for
> example, with the two commands:
>
> cd boltztrap-1.2.5/src/
> gedit Makefile
>
> Changing the contents in the Makefile so that it uses the same compiler
> settings that you use in siteconfig for WIEN2k usually works.
>
> For ifort, I usually make the following changes in the Makefile:
>
> 1. Comment line 4, by changing "FC = gfortran" to "#FC = gfortran"
>
> 2. Comment line 7, by changing "FOPT  = -g -march=native -funroll-loops
> -O3 -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize
> -fexternal-blas" to "#FOPT  = -g -march=native -funroll-loops -O3
> -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize
> -fexternal-blas"
>
> 3. Comment line 10, by changing "LIBS = -llapack -lblas" to "#LIBS =
> -llapack -lblas"
>
> 4. Uncomment line 13, by changing "#FC = ifort" to "FC = ifort"
>
> 5. Uncomment line 14, by changing "#FOPT = -FR -mp1 -w -prec_div -pc80
> -pad -ip -DINTEL_VML" to "FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML"
>
> 6. Change line 22 from "#LIBS = -lmkl_lapack -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core -lguide" to "LIBS = -lmkl_lapack95_lp64
> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread"
>
> Note: The above settings are for ifort on 64 bit Linux.  If necessary,
> further adjust the settings for your system.
>
> 4) Compile BoltzTraP in the terminal:
>
> make
>
> 5) Check if the installation is successful by running the CoSb3 example.
>
> Continue in the terminal with the three commands:
>
> cd ..
> cd tests/CoSb3/
> ~/boltztrap-1.2.5/src/x_trans BoltzTraP
>
> If the run completes successfully, it should output something similar to:
>
>  ================ BoltzTraP vs 1.2.5 =============
>  CoSb3
>
>   XXXXXXXX
>    1.09124078584052       7.469009471850292E-002  5.000000000000000E-004
> npoints
>         2034
> Doping level number     1 n =  0.100E+21 carriers/cm3
>   Doping corresponds to   3.691981999400772E-002  excess holes per unit
> cell
> Doping level number     2 n = -0.100E+21 carriers/cm3
>   Doping corresponds to  -3.691981999400772E-002  excess electrons per
> unit cell
> 85.0u 1.4s 1:27.33 99.0% 0+0k 12392+31208io 40pf+0w
>
>
> On 2/13/2015 9:18 AM, Brahim ABRAIME wrote:
>
> Dear Developpers and Users,
>
>  I would like to use BoltzTraP package within Wien2K but I do not know
> how to install it
>
>
>  Could You help me please
> Thank You ALL
>
>  --
>
>
>
> *Cordialement ****************************** *
> B.ABRAIME
>  *Doctorant chercheur à MAScIR (Moroccan Foundation for Advanced Science,
> Innovation and Research  ) *
> *Doctorant chercheur *
> * au laboratoire de magnétisme et physique des hautes énergies *
>
> *LMPHE *
>
> *Faculté des sciences Rabat *
>
> *Université Mohamed V *
>
> *E-mails:  b.abraime at gmail.com <b.abraime at gmail.com> *
>
> *b.abraime at mascir.com <b.abraime at mascir.com> *
>
>
> *GSM: (+212) 6 72 48 67 77            *
> *(+212) 6 90 96 87 71 *******************************
>
>
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>


-- 



*Cordialement*******************************
B.ABRAIME
*Doctorant chercheur à MAScIR (Moroccan Foundation for Advanced Science,
Innovation and Research )*
*Doctorant chercheur *
* au laboratoire de magnétisme et physique des hautes énergies*

*LMPHE*

*Faculté des sciences Rabat*

*Université Mohamed V*

*E-mails:  b.abraime at gmail.com <b.abraime at gmail.com>*

*b.abraime at mascir.com <b.abraime at mascir.com>*


*GSM: (+212) 6 72 48 67 77           *
*(+212) 6 90 96 87 71*******************************
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