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Dear Mohammad,<br>
<br>
first of all:<br>
<br>
Please take into account that I did the modifications to BoltzTraP
more than 4 years ago and didn't use the program since that time.<br>
You really need to check the details by yourself. Do a test
calculation for some simple material - one where you have maybe one
band<br>
filled, with quadratic dispersion, where one can calculate
everything also by hand. Furthermore, the program will still give
you the<br>
conductivity and such in SI units for the 3D cell - you need to
multiply/divide at some point with the length of the cell in the z
direction.<br>
It took me some time to get things right and I can't find the notes
at the moment as I meanwhile needed to move 2 times.<br>
<br>
The modifications:<br>
<br>
In the src directory of the BoltzTraP 1.2.5, I modified 2 files,
fermiintegrals.F90 and gmlib2.F90.<br>
The changes are given in the attached fermiintegrals.diff and
gmlib2.diff. Yet, these also include some commented tests I did at
this time.<br>
<br>
AGAIN: Please check carefully, I cannot guarantee anything and be
sure that you get the units right (3D compared to 2D).<br>
Read the original BoltzTraP paper!<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
On 01/03/19 14:41, Ubaid Mohd wrote:<br>
<blockquote type="cite"
cite="mid:CACgVGwjRKgLB=bqFFYbVQnAq3ZKWEAwwvBHUWKh+e_GT_Fpv_A@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<div dir="ltr">Dear users,
<div> Is there any need to change the any *.F90 file in the
BoltzTrap code to make the code for 2D materials, if yes,
which file to be edit for using the code in 2D materials?</div>
<div>Thanks and regards</div>
<div> <br clear="all">
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr"><font style="font-size:12.8px"
color="#0c343d" face="arial, helvetica, sans-serif"><i>Mohammad
Ubaid</i></font>
<div style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica, sans-serif"><i>PhD
Research Scholar</i></font></div>
<div style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica, sans-serif"><i>Department
of Physics</i></font></div>
<div style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica, sans-serif"><i>Jamia
Millia Islamia University</i></font></div>
<div style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica, sans-serif"><i>New
Delhi - 110025</i></font></div>
</div>
</div>
</div>
<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Thu, Dec 27, 2018 at 10:48 AM Ubaid Mohd <<a
href="mailto:onlymubaid@gmail.com" moz-do-not-send="true">onlymubaid@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div dir="ltr">
<div>Hi sir,</div>
<div> I tried with </div>
<div>" print(nsym)</div>
<div> except:</div>
<div> nsym=1"</div>
<div>after code " i += 1 " in line 115.</div>
<div>But still I am getting the error;</div>
<div> File "./qe2boltz.py", line 117</div>
<div> print(nsym)</div>
<div> ^</div>
<div>IndentationError: unindent does not match any outer
indentation level</div>
<div>Here is my edited script and nscf output. Please have
a look.</div>
<div>Thanks and Regards</div>
<div>
<div dir="ltr"
class="gmail-m_8735101308253664507gmail_signature">
<div dir="ltr"><font style="font-size:12.8px"
color="#0c343d" face="arial, helvetica,
sans-serif"><i>Mohammad Ubaid</i></font>
<div style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica,
sans-serif"><i>PhD Research Scholar</i></font></div>
<div style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica,
sans-serif"><i>Department of Physics</i></font></div>
<div style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica,
sans-serif"><i>Jamia Millia Islamia University</i></font></div>
<div style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica,
sans-serif"><i>New Delhi - 110025</i></font></div>
</div>
</div>
</div>
<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Wed, Dec 26, 2018 at 5:36 PM Ubaid Mohd
<<a href="mailto:onlymubaid@gmail.com" target="_blank"
moz-do-not-send="true">onlymubaid@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">I am not able to fix because I don't know
python. Here is my script, so could you please fix that
and send the script.
<div> Regards<br clear="all">
<div>
<div dir="ltr"
class="gmail-m_8735101308253664507gmail-m_1875672280804507022gmail_signature">
<div dir="ltr"><font style="font-size:12.8px"
color="#0c343d" face="arial, helvetica,
sans-serif"><i>Mohammad Ubaid</i></font>
<div
style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica,
sans-serif"><i>PhD Research Scholar</i></font></div>
<div
style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica,
sans-serif"><i>Department of Physics</i></font></div>
<div
style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica,
sans-serif"><i>Jamia Millia Islamia
University</i></font></div>
<div
style="color:rgb(136,136,136);font-size:12.8px"><font
color="#0c343d" face="arial, helvetica,
sans-serif"><i>New Delhi - 110025</i></font></div>
</div>
</div>
</div>
<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Wed, Dec 26, 2018 at 5:28 PM DongKyu
Lee <<a href="mailto:risinghermes@gmail.com"
target="_blank" moz-do-not-send="true">risinghermes@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div>Dear Ubaid Mohd,</div>
<div><br>
</div>
<div>The python script can not find
symmetry-information when "nosym = .true.".<br>
</div>
<div>It will be fixed by adding code to handle
error exception.<br>
</div>
<div>I solved the problem as adding <br>
</div>
<div>"</div>
<div> try:</div>
<div> print(nsym)</div>
<div> except:</div>
<div> nsym=1</div>
<div>"</div>
<div>after code " i += 1 " in line 115.</div>
<div><br>
</div>
<div>Sincerely,</div>
<div><br>
</div>
<div>
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------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 26 Dec 2018 13:42:08 +0530<br>
From: Ubaid Mohd <<a
href="mailto:onlymubaid@gmail.com"
target="_blank" moz-do-not-send="true">onlymubaid@gmail.com</a>><br>
To: <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] QE_2_BoltzTrap<br>
Message-ID:<br>
<<a
href="mailto:CACgVGwgBqb7ZFV%2BiHuhEhJuPVzNMz0vc-epoVPZGY%2BXQSEAKwA@mail.gmail.com"
target="_blank" moz-do-not-send="true">CACgVGwgBqb7ZFV+iHuhEhJuPVzNMz0vc-epoVPZGY+XQSEAKwA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear users,<br>
I am using BoltzTrap for thermoelectric
properties. I am following the<br>
steps like scf and nscf calculation, then
using the script qe2boltz.py to<br>
convert the data for BoltzTrap. Some times
script converts the data without<br>
any error and some times I got this error:<br>
Traceback (most recent call last):<br>
File
"/pkg/chem/boltztrap125/util/qe2boltz.py",
line 253, in <module><br>
sys.exit(main())<br>
File
"/pkg/chem/boltztrap125/util/qe2boltz.py",
line 130, in main<br>
for ir in range(nsym):<br>
UnboundLocalError: local variable 'nsym'
referenced before assignment.<br>
I am unable to sort out the error but I can
say it may be due nscf input.<br>
So please guide me how to sort out this error?<br>
Thanks and regards<br>
*Mohammad Ubaid*<br>
*PhD Research Scholar*<br>
*Department of Physics*<br>
*Jamia Millia Islamia University*<br>
*New Delhi - 110025* <br>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
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