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.abra...@gmail.com <mailto:b.abra...@gmail.com>
*
***b.abra...@mascir.com <mailto:b.abra...@mascir.com>
*
*GSM: (+212) 6 72 48 67 77
***(+212) 6 90 96 87 71
********************************
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