[Wien] BoltzTraP

[Gavin Abo]

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 <mailto:b.abraime at gmail.com>
> *
> ***b.abraime at mascir.com <mailto:b.abraime at mascir.com>
> *
>
> *GSM: (+212) 6 72 48 67 77
> ***(+212) 6 90 96 87 71
> ********************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150213/39b69e0e/attachment.html>