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<p>Dear Oleg,</p>
<p>The tutorial 1 at:</p>
<p><a class="moz-txt-link-freetext" href="https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms">https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms</a></p>
<p>It has:<br>
</p>
<p>~/fold2Bloch/fold2Bloch -c 6-atom2D.vector "''1 0 0:0 2 0:0 0
3''"</p>
<p>Cannot remember for sure but that might not have worked starting
with (double quote)(single quote)(single quote). I think it
needed to be (double quote)(single quote). Similarly ending with
(single quote)(double quote).</p>
<p>The ubs_dot.m link seems to be broken pointing to:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://github.com/rubel75/fold2Bloch/blob/master/Utils/ubs_dots.m">https://github.com/rubel75/fold2Bloch/blob/master/Utils/ubs_dots.m</a><br>
</p>
<p>The working link now appears to be:</p>
<p><a class="moz-txt-link-freetext" href="https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/utils/ubs_dots.m">https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/utils/ubs_dots.m</a></p>
<p>It might just be me, but instead of the matlab script, I like
using the octave script at: <br>
</p>
<p><a class="moz-txt-link-freetext" href="https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/utils/ubs_dots_w2k_octave.m">https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/utils/ubs_dots_w2k_octave.m</a><br>
</p>
<p>However, if I recall correctly, the script failed to run right.</p>
<p>The ubs_dots.m has line 43:</p>
<p>roundOffErrK <span class="pl-k">=</span> <span class="pl-c1">0.000001</span>;
<span class="pl-c"><span class="pl-c">%</span> this is the round
off error 1/3 = 0.333333 + err</span></p>
<p>and it has lines 70-72:<br>
</p>
<p>epsk = [roundOffErrK roundOffErrK roundOffErrK]; % k rounding
error<br>
epsk = coordTransform(epsk,G); % transform to Cart. coords<br>
epsk = sqrt(dot(epsk,epsk)); % get magnitude of the vector<br>
</p>
<p>I believe I had to add line 43 after line 54 and lines 70-72
between lines 72 and 73 in the current ubs_dots_w2k_octave.m for
it to work.<br>
</p>
<p>Regarding Tutorial 2 at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-2:-Bismuth-in-GaAs">https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-2:-Bismuth-in-GaAs</a><br>
</p>
<p>It has:</p>
<p>~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2</p>
<p>According to your post below, that needs to be:<br>
</p>
<p>~/fold2Bloch/fold2Bloch -c 6-atom2D.vector "'2 0 0:0 2 0:0 0 2'"</p>
<p>The link to ubs_dot.m for Ga8As7Bi1.unfolded for reproducing the
tutorial 2 plot seems to be broken (for me it leads me to a github
page with a 404 error).<br>
</p>
<p>Thanks,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div class="moz-cite-prefix">On 4/18/2023 11:16 AM, Rubel, Oleg
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:YT1PR01MB3643436FAAE1FEF934740B0EC79D9@YT1PR01MB3643.CANPRD01.PROD.OUTLOOK.COM">
<pre class="moz-quote-pre" wrap="">Dear Dibya,
thanks for sharing the error. It is a nice case when the error message is helpful and tells you exactly what went wrong and how to fix (please read) 😊
The input arguments were changed (around Aug 2022) to accommodate a full 3x3 transformation matrix P (not just multipliers for each lattice vector). Your matrix will, probably, be "'2 0 0:0 2 0:0 0 2'". Watch out for double quotes! It is strange, but I found them needed to pass the argument as a whole string. (Does anyone have better suggestion?)
If you need more insight, please check fold2Bloch Guide: <a class="moz-txt-link-freetext" href="https://github.com/rubel75/fold2Bloch-Wien2k/wiki/fold2Bloch-Guide">https://github.com/rubel75/fold2Bloch-Wien2k/wiki/fold2Bloch-Guide</a>
The ultimate level of details can be found in this manuscript: <a class="moz-txt-link-freetext" href="https://arxiv.org/abs/2301.02696">https://arxiv.org/abs/2301.02696</a>
Good luck
Oleg
P.S. Please let me where you got the old format "~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2", so we can go back and change the documentation where possible.
</pre>
<blockquote type="cite">
<pre class="moz-quote-pre" wrap="">-----Original Message-----
From: Wien <a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> On Behalf Of
DibyaR Prakash
Sent: Tuesday, April 18, 2023 10:29 AM
To: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>
Subject: [Wien] Problem running fold2bloch interface with wien2k_17
Dear Wien2K users,
I have a problem running fold2boch command . I install fold2bloch program
using make command.
fold2bloch excitable is generated.
However when I run the tutorial.
# ~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2 I got the following error,
**************************
** fold2Bloch **
** version Jul 12, 2022 **
**************************
Detected 3 input arguments
Checking prerequisite files...
Ga8As7Bi1.vector vector file found
Unable to read the Dp2s(1,:) matrix
Relevant input line = 2:2:1
Parsed input section = 2
while expected 3 numerical values separated by space.
ERROR: Unable to recognize command line options. Possible options are:
fold2Bloch -h # get help
fold2Bloch -r case.vector[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" #
real calculation (inversion symm.) no SO fold2Bloch -c case.vector[_1] "'P11
P12 P13:P21 P22 P23:P31 P32 P33'" # complex calc. (no inv. symm.) no SO
fold2Bloch case.vector[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" #
complex calc. implied no SO fold2Bloch -so case.vectorso[_1]
case.vectorsodn[_1] case.normsoup[_1] case.normsodn[_1] "'P11 P12
P13:P21 P22 P23:P31 P32 P33'" # spin-orbit without -sp fold2Bloch -so
case.vectorsoup[_1] case.vectorsodn[_1] case.normsoup[_1]
case.normsodn[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" # spin-orbit
with -sp
Notes:
(1) [P] matrix (internally called Dp2s) is used to transform primitive a_p to
supercell a_s lattice vectors (same as in VESTA):
a_s(i) = sum_j a_p(j)*P(j,i) i,j = 1, 2, 3
(2) Use quotations to input the [P] matrix _exactly_ as shown in this help
(3) Tutorials can be found at <a class="moz-txt-link-freetext" href="https://github.com/rubel75/fold2Bloch">https://github.com/rubel75/fold2Bloch</a>-
Wien2k/wiki
The log file is attached.
Thank you in advance.
Dibya Prakash Rai
-----------------------------------------
Assistant Professor
Physical Sciences Research Center(PSRC)
Pachhunga University College
Aizawl,Mizoram
India-796001
Mobile:8132832252
-----------------------------------------
<a class="moz-txt-link-freetext" href="https://www.researchgate.net/profile/Dibya_Rai">https://www.researchgate.net/profile/Dibya_Rai</a>
<a class="moz-txt-link-freetext" href="https://scholar.google.co.in/citations?user=rQvHHw8AAAAJ&hl=en">https://scholar.google.co.in/citations?user=rQvHHw8AAAAJ&hl=en</a>
</pre>
</blockquote>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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</pre>
</blockquote>
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