<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body dir="auto">
<div>Do you have Wannier90 package (<a href="http://www.wannier.org/download.html">http://www.wannier.org/download.html</a>) installed and associated environment variables configured?</div>
<div id="AppleMailSignature"><br>
</div>
<div id="AppleMailSignature">Oleg</div>
<div><br>
On Feb 27, 2018, at 06:55, Jyoti Thakur <<a href="mailto:jyotidft@gmail.com">jyotidft@gmail.com</a>> wrote:<br>
<br>
</div>
<blockquote type="cite">
<div>
<div dir="ltr">
<div class="gmail_quote"><br>
<div dir="ltr">
<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/<wbr>wannier90: 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/<wbr>wannier90 -pp failed</b><br>
<br>
<br>
</div>
<div>Please help us to resolve our problem.<br>
</div>
<div>
<pre><br></pre>
<br>
<br clear="all">
<div>
<div>
<div class="m_-1537499784794431863gmail_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>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>
</div>
<div><i><b>always think +ve.</b></i><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
</div>
</div>
</blockquote>
<blockquote type="cite">
<div><span>_______________________________________________</span><br>
<span>Wien mailing list</span><br>
<span><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a></span><br>
<span><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></span><br>
<span>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></span><br>
</div>
</blockquote>
</body>
</html>