<div dir="ltr">Thank you Sir, <br>We will try these instructions<br></div><div class="gmail_extra"><br><div class="gmail_quote">2015-02-13 20:36 GMT+00:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>1) Download BoltzTraP.tar.bz2 from<br>
<br>
<a href="http://www.icams.de/content/?page_id=356" target="_blank">http://www.icams.de/content/?page_id=356</a><br>
<br>
2) Change to and extract it in your home directory in a terminal
with the two commands:<br>
<br>
cd ~<br>
tar xvf BoltzTraP.tar.bz2<br>
<br>
3) Edit the Makefile in a text editor like gedit; in the terminal,
for example, with the two commands:<br>
<br>
cd boltztrap-1.2.5/src/<br>
gedit Makefile<br>
<br>
Changing the contents in the Makefile so that it uses the same
compiler settings that you use in siteconfig for WIEN2k usually
works.<br>
<br>
For ifort, I usually make the following changes in the Makefile:<br>
<br>
1. Comment line 4, by changing "FC = gfortran" to "#FC = gfortran"<br>
<br>
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"<br>
<br>
3. Comment line 10, by changing "LIBS = -llapack -lblas" to "#LIBS
= -llapack -lblas"<br>
<br>
4. Uncomment line 13, by changing "#FC = ifort" to "FC = ifort"<br>
<br>
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"<br>
<br>
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"<br>
<br>
Note: The above settings are for ifort on 64 bit Linux. If
necessary, further adjust the settings for your system.<br>
<br>
4) Compile BoltzTraP in the terminal:<br>
<br>
make<br>
<br>
5) Check if the installation is successful by running the CoSb3
example.<br>
<br>
Continue in the terminal with the three commands:<br>
<br>
cd ..<br>
cd tests/CoSb3/<br>
~/boltztrap-1.2.5/src/x_trans BoltzTraP<br>
<br>
If the run completes successfully, it should output something
similar to:<br>
<br>
================ BoltzTraP vs 1.2.5 =============<br>
CoSb3
<br>
XXXXXXXX<br>
1.09124078584052 7.469009471850292E-002
5.000000000000000E-004 npoints<br>
2034<br>
Doping level number 1 n = 0.100E+21 carriers/cm3<br>
Doping corresponds to 3.691981999400772E-002 excess holes per
unit cell<br>
Doping level number 2 n = -0.100E+21 carriers/cm3<br>
Doping corresponds to -3.691981999400772E-002 excess electrons
per unit cell<br>
85.0u 1.4s 1:27.33 99.0% 0+0k 12392+31208io 40pf+0w<div><div class="h5"><br>
<br>
On 2/13/2015 9:18 AM, Brahim ABRAIME wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<div dir="ltr">Dear Developpers and Users,
<div><br>
</div>
<div>I would like to use BoltzTraP package within Wien2K but I
do not know how to install it</div>
<div><br>
</div>
<div><br>
</div>
<div>Could You help me please</div>
<div>Thank You ALL<br clear="all">
<div><br>
</div>
-- <br>
<div>
<div dir="ltr">
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<div><font><span style="background-color:rgb(255,255,255)"><b><font face="garamond,serif">Cordialement<br>
<br>
******************************<br>
</font></b></span></font></div>
<font><span style="background-color:rgb(255,255,255)"><font face="arial black,
sans-serif">B.ABRAIME</font><br>
</span></font></div>
<div><b style="font-size:small"><font face="garamond,serif"><font>Doctorant
chercheur à MAScIR (</font><span style="color:rgb(84,84,84);line-height:18.2000007629395px;font-family:arial,sans-serif;font-weight:normal">Moroccan
Foundation for Advanced
Science, Innovation and
Research </span><b style="font-family:arial,sans-serif"><font face="garamond,serif">
<div style="display:inline!important"><font><b><font face="garamond,serif">)</font></b></font></div>
</font></b></font></b></div>
<b style="font-size:small"><font face="garamond,serif"><font>Doctorant
chercheur </font></font></b><font><span style="background-color:rgb(255,255,255)"><b><font face="garamond,serif"> au
laboratoire de
magnétisme et physique
des hautes énergies<br>
</font></b></span></font></div>
<font><span style="background-color:rgb(255,255,255)"><b><font face="garamond,serif">LMPHE<br>
</font></b></span></font></div>
<font><span style="background-color:rgb(255,255,255)"><b><font face="garamond,serif">Faculté
des sciences Rabat<br>
</font></b></span></font></div>
<span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>Université
Mohamed V<br>
</b></font></font></span></div>
<div><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>E-mails:
<a href="mailto:b.abraime@gmail.com" target="_blank">b.abraime@gmail.com</a><br>
</b></font></font></span></div>
<div><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>
</b></font></font></span><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b><a href="mailto:b.abraime@mascir.com" target="_blank">b.abraime@mascir.com</a><br>
</b></font></font></span>
<div><span style="background-color:rgb(255,255,255)"><br>
</span></div>
<span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>GSM:
(+212) 6 72 48 67 77<br>
</b></font></font></span><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b><span><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>(+212)
6 90 96 87 71<br>
</b></font></font></span></span>******************************</b></font><br>
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</div>
</blockquote>
</div></div></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><div><font><span style="background-color:rgb(255,255,255)"><b><font face="garamond,serif">Cordialement<br><br>******************************<br></font></b></span></font></div><font><span style="background-color:rgb(255,255,255)"><font face="arial black, sans-serif">B.ABRAIME</font><br></span></font></div><div><b style="font-size:small"><font face="garamond,serif"><font>Doctorant chercheur à MAScIR (</font><span style="color:rgb(84,84,84);line-height:18.2000007629395px;font-family:arial,sans-serif;font-weight:normal">Moroccan Foundation for Advanced Science, Innovation and Research </span><b style="font-family:arial,sans-serif"><font face="garamond,serif"><div style="display:inline!important"><font><b><font face="garamond,serif">)</font></b></font></div></font></b></font></b></div><b style="font-size:small"><font face="garamond,serif"><font>Doctorant chercheur </font></font></b><font><span style="background-color:rgb(255,255,255)"><b><font face="garamond,serif"> au laboratoire de magnétisme et physique des hautes énergies<br></font></b></span></font></div><font><span style="background-color:rgb(255,255,255)"><b><font face="garamond,serif">LMPHE<br></font></b></span></font></div><font><span style="background-color:rgb(255,255,255)"><b><font face="garamond,serif">Faculté des sciences Rabat<br></font></b></span></font></div><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>Université Mohamed V<br></b></font></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>E-mails: <a href="mailto:b.abraime@gmail.com" target="_blank">b.abraime@gmail.com</a><br></b></font></font></span></div><div><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b> </b></font></font></span><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b><a href="mailto:b.abraime@mascir.com" target="_blank">b.abraime@mascir.com</a><br></b></font></font></span><div><span style="background-color:rgb(255,255,255)"><br></span></div><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>GSM: (+212) 6 72 48 67 77<br> </b></font></font></span><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b><span><span style="background-color:rgb(255,255,255)"><font face="garamond,serif"><font><b>(+212) 6 90 96 87 71<br></b></font></font></span></span>******************************</b></font><br></font></span></div></div></div></div></div></div></div></div></div></div></div></div>
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