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<div class="moz-cite-prefix">Dear Rajdeep,<br>
at a quick glance everything seems ok, if you want a quantitative
comparison you can also check the sample output files that we
distributed with the paper:
<a class="moz-txt-link-freetext" href="http://dx.doi.org/10.1016/j.cpc.2014.05.004">http://dx.doi.org/10.1016/j.cpc.2014.05.004</a> (follow 'program
summary URL', then 'download').<br>
<br>
If you have further questions specific on Wannier90, I suggest you
to write on the Wannier mailing list rather than here (see
instructions here: <a class="moz-txt-link-freetext" href="http://www.wannier.org/forum.html">http://www.wannier.org/forum.html</a> )<br>
<br>
Best,<br>
<br>
Giovanni<br>
<br>
<br>
On 05/27/2014 12:06 PM, Rajdeep Banerjee wrote:<br>
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<div>Dear Giovanni Pizzi,<br>
</div>
Thank you
very much for your generous help. I think
wannier90-2.0.0 is compatible with
espresso-5.0.3. Can you please check the
attached input and output files
(Si_boltzmann.tar.gz ) to see if there's
any discrepancy (as I'm just a beginner in
wannier )Here's a step by step list of the
things I did:<br>
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1. downloaded "espresso+PHonon-5.0.3.tar.gz"<br>
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2. unpacked: tar -zxvf
espresso+PHonon-5.0.3.tar.gz<br>
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3. cd espresso-5.0.3<br>
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4. ./configure --enable-parallel<br>
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5. make pw<br>
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6. make pp<br>
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<br>
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<div>I downloaded wannier90-2.0.0:<br>
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<div>1. cp ./config/make.sys.gfort ./make.sys<br>
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<div>2. make<br>
<br>
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<div>Then I ran the files in ./examples/example16/<br>
<br>
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>> path/espresso-5.0.3/bin/pw.x < Si.scf >
Si.scf.out<br>
>> path/espresso-5.0.3/bin/pw.x < Si.nscf >
Si.nscf.out<br>
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<div>>> pathforwannier2.0.0/wannier90.x -pp Si<br>
>> path/espresso-5.0.3/bin/pw2wannier90.x <
Si.pw2wan > Si.pw2wan.out<br>
>> pathforwannier2.0.0/wannier90.x Si<br>
>> pathforwannier2.0.0/postw90.x Si<br>
<br>
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<div>All these were run in serial and parallel (except of
course wannier90.x) without error. <br>
<br>
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<div>Thanks a lot.<br>
<br>
Rajdeep Banerjee<br>
JNCASR<br>
Bangalore, India<br>
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<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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