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<p><font face="Times New Roman">wien2wannier in WIEN2k 16.1 might be
old and buggy. Trying to get the new versions of wien2wannier
and Wannier90 working with WIEN2k 16.1 might be more challenging
for you. Thus, you might have better success in using WIEN2k
17.1, using wien2wannier from the GitHub repository [
<a class="moz-txt-link-freetext" href="https://github.com/wien2wannier/wien2wannier">https://github.com/wien2wannier/wien2wannier</a> ], and Wannier90 [
<a class="moz-txt-link-freetext" href="http://wannier.org/download.html">http://wannier.org/download.html</a> ]. As was mentioned before, the
</font><font face="Times New Roman"><font face="Times New Roman">wien2wannier
that comes with </font>WIEN2k 17.1 contains the wrong version
of the </font><font face="Times New Roman">write_inwf_lapw
file, such that you have to use the one from the GibHub
repository [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16927.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16927.html</a>
].</font><br>
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<div class="moz-cite-prefix">On 2/27/2018 11:15 PM, Jyoti Thakur
wrote:<br>
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<blockquote type="cite"
cite="mid:CAOQ62=YAPQdy9BLwFLGKiz9DP=_A7JFE=wOp_cNSj9FQbN8KRw@mail.gmail.com">
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<div class="gmail_quote">Thanks for ur reply.</div>
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<div class="gmail_quote">We are using new version of
Wien2k_16.1.</div>
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<div class="gmail_quote">on this site, <b><a
href="https://wien2wannier.github.io/"
moz-do-not-send="true">https://wien2wannier.github.io/</a>
</b>already mentioned that;<br>
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<div class="gmail_quote">Wienwannier 2.0.0 is included in the <a
href="http://susi.theochem.tuwien.ac.at/reg_user/updates/"
moz-do-not-send="true"><font color="#0066cc">WIEN2k_16.1</font></a>
distribution; to use it, simply install the latest Wien2k
version.</div>
<div class="gmail_quote"><span class="gmail-w2w"></span>Wien2wannier-specific
documentation is included in <code>SRC_w2w/</code>. </div>
<div class="gmail_quote"><br>
</div>
<div class="gmail_quote">Please help us to properly resolve this
problem.</div>
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<div>Dear WIEN2k users,<br>
</div>
<div>We are running the test calculations for GaAS - Wannier
functions as mentioned on Wien2k tutorials/youtube.<br>
</div>
<div>We have followed all steps as shown in youtube video.<br>
</div>
<div>We have reached on the step;<br>
</div>
<div><br>
init_w2w<br>
continue with wannier90 or restart with kgen? (c/r)<br>
r<br>
next is kgen<br>
> kgen -fbz (13:03:34) <br>
1 symmetry operations without inversion<br>
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3
divisions of G)<br>
0<br>
length of reciprocal lattice vectors: 1.019 1.019
1.019 0.000 0.000 0.000<br>
Specify 3 mesh-divisions (n1,n2,n3):<br>
8 8 8<br>
Shift of k-mesh allowed. Do you want to shift: (0=no,
1=shift)<br>
0<br>
512 k-points generated, ndiv=
8 8 8<br>
KGEN ENDS<br>
0.0u 0.0s 0:07.48 0.0% 0+0k 0+696io 0pf+0w<br>
-----> check wann.klist for generated K-points<br>
-----> continue with findbands or execute kgen again
(c/e)?<br>
c<br>
> write_inwf -f wann (13:03:45) <br>
++ write_inwf using wann.struct ++<br>
<br>
Atoms found:<br>
1 Ga Z=31.0 pos= 0.000 0.000 0.000 locrot= 1.000
0.000 0.000<br>
<wbr>
0.000 1.000 0.000<br>
<wbr>
0.000 0.000 1.000<br>
2 As Z=33.0 pos= 0.250 0.250 0.250 locrot= 1.000
0.000 0.000<br>
<wbr>
0.000 1.000 0.000<br>
<wbr>
0.000 0.000 1.000<br>
<br>
+ `wann.inwf' already exists, press Ctrl-D now to keep
it +<br>
<br>
> minimal and maximal band indices [Nmin Nmax]? 11 18<br>
> next proj. (8 to go; Ctrl-D if done)? Ga:s,p<br>
added 4 projections: 1:s,px,py,pz<br>
> next proj. (4 to go; Ctrl-D if done)? As:s,p<br>
added 4 projections: 2:s,px,py,pz<br>
<br>
--> 8 bands, 8 initial projections<br>
+ updated `wann.inwf' -- do not forget to change `win'
file, if necessary +<br>
-----> check wann.inwf for bands, ljmax and projections<br>
-----> continue or execute write_inwf again (c/e)?<br>
c<br>
> write_win (13:04:08) <br>
-----> check wann.win for relevant options
(disentanglement?)<br>
-----> continue with nnkp or execute write_win again
(c/e)?<br>
c<br>
-----> wannier90.x -pp computes kmesh...<br>
> wannier90 -pp (13:04:10) <br>
/home/manish/program/WIEN17/wa<wbr>nnier90: line 167:
wannier90.x: command not found<br>
0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w<br>
<b>error: command /home/manish/program/WIEN17/wa<wbr>nnier90
-pp failed</b><br>
<br>
<br>
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<div>Please help us to resolve this problem.<br>
</div>
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<div>Warm Regards</div>
<div>---------------<br>
Jyoti Thakur<br>
</div>
<div>National Post-Doctoral
Fellow,<br>
</div>
<div>Department of Physics
& Astrophysics,<br>
</div>
University of Delhi<br>
New Delhi-110007, (New Delhi)
INDIA<br>
<br>
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<div><i><b>always think +ve.</b></i><br>
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