<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear Surasree Sadhukhan,</p>
<p>I think the example may need adapting for newer VASP / Wannier90
versions. As a quick solution, you can add</p>
<p><tt> skip_b1_tests = true</tt><br>
</p>
<p>to the wannier90.win file.</p>
<p>There is an existing discussion on this issue (and potentially a
better solution) in this github issue: <a moz-do-not-send="true"
href="https://github.com/Z2PackDev/Z2Pack/issues/96">https://github.com/Z2PackDev/Z2Pack/issues/96</a></p>
<p>Best regards,</p>
<p>Dominik Gresch<br>
</p>
<div class="moz-cite-prefix">On 11.11.20 06:05, Surasree Sadhukhan
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPQT7yb+V=E2ENFYRZwLC53SmLByAAjs6yfJJ_N_iiMo5KuO_w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>Dear Sir, <br>
</div>
<div>I have solved the issue regarding the path, now it can
write inputs / outputs in build folder. But it is not able to
write wannier90.mmm file and showing error like
"kmesh_shell_fixed: B1 condition not satisfied"</div>
<div>I am a new user of Z2-pack and I am trying to reproduce the
example of Bi given here. Kindly help me to solve this issue.</div>
<div>Here I am writting the log files and wannier90.wout</div>
<div><br>
</div>
<div>1. log files::-</div>
<div>WARNING: stress and forces are not correct<br>
POSCAR, INCAR and KPOINTS ok, starting setup<br>
FFT: planning ...<br>
WAVECAR not read<br>
reading imaginary part of occupancies ...<br>
charge-density read from file: Bi<br>
reading imaginary part of occupancies ...<br>
magnetization density read from file 1<br>
reading imaginary part of occupancies ...<br>
magnetization density read from file 2<br>
reading imaginary part of occupancies ...<br>
magnetization density read from file 3<br>
entering main loop<br>
N E dE d eps
ncg rms rms(c)<br>
DAV: 1 0.272037746945E+02 0.27204E+02 -0.26443E+03
336 0.361E+02<br>
DAV: 2 -0.178177832407E+01 -0.28986E+02 -0.28609E+02
480 0.611E+01<br>
DAV: 3 -0.246711169858E+01 -0.68533E+00 -0.68533E+00
336 0.143E+01<br>
DAV: 4 -0.247589155052E+01 -0.87799E-02 -0.87799E-02
648 0.165E+00<br>
DAV: 5 -0.247589429166E+01 -0.27411E-05 -0.27404E-05
384 0.271E-02<br>
DAV: 6 -0.247589432478E+01 -0.33126E-07 -0.34113E-07
648 0.219E-03<br>
wannier90 error: examine the output/error file for details</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>2. wannier90.wout</div>
<div><br>
</div>
<div> *---------------------------------- K-MESH
----------------------------------*<br>
+----------------------------------------------------------------------------+<br>
| Distance to Nearest-Neighbour Shells
|<br>
| ------------------------------------
|<br>
| Shell Distance (Ang^-1)
Multiplicity |<br>
| ----- -----------------
------------ |<br>
| 1 0.240224
2 |<br>
| 2 0.480447
2 |<br>
| 3 0.720671
2 |<br>
| 4 0.960894
2 |<br>
| 5 1.201118
2 |<br>
| 6 1.441342
2 |<br>
| 7 1.508315
2 |<br>
| 8 1.524158
2 |<br>
| 9 1.530485
2 |<br>
| 10 1.576870
2 |<br>
| 11 1.578314
4 |<br>
| 12 1.579844
4 |<br>
+----------------------------------------------------------------------------+<br>
| The b-vectors are set in the win file
|<br>
Exiting.......<br>
kmesh_shell_fixed: B1 condition not satisfied.<br>
</div>
<div><br>
</div>
<div>Here I am sharing the build folder also.</div>
<div>Looking for your kind reply.<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr"><span><font color="#888888">Thanks &
Regards
<div><br>
</div>
<div>Surasree Sadhukhan<br>
</div>
<div>Research Scholar</div>
<div>School Of Physical Sciences</div>
<div>IIT GOA</div>
</font></span></div>
</div>
</div>
<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Nov 9, 2020 at 4:14 PM
Surasree Sadhukhan <<a
href="mailto:surasree183212004@iitgoa.ac.in"
moz-do-not-send="true">surasree183212004@iitgoa.ac.in</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>
<div class="gmail_chip gmail_drive_chip"
style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;color:rgb(34,34,34);font-family:arial;font-style:normal;font-weight:bold;font-size:13px;border:1px
solid rgb(221,221,221);line-height:1"><a
href="https://drive.google.com/file/d/1cwdjbni2hlJnJzGaSyhwTUupe9OeQskY/view?usp=drive_web"
style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px
0px;border:medium none" target="_blank"
moz-do-not-send="true"><img style="vertical-align:
bottom; border: medium none;"
src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"
moz-do-not-send="true"> <span dir="ltr"
style="color:rgb(17,85,204);text-decoration:none;vertical-align:bottom">Z2-pack-MoS2.tar.gz</span></a><img
style="opacity: 0.55; float: right; display: none;"
moz-do-not-send="true"></div>
Dear Sir,</div>
<div>Thank you very much for your kind reply. But I already
have CHGCAR file here in the folder Z2-pack_MoS2. I have
created the CHGCAR file via SCF before Z2-pack. <br>
</div>
<div>Here I am sharing the Z2-pack folder. Please let me
know how will I do it. <br>
</div>
<div>In between, what will I write instead "$VASP"? Here I
have attached my .sh file also.<br>
</div>
<div>
<div>
<div dir="ltr">
<div dir="ltr"><span><font color="#888888">Thanks
& Regards
<div><br>
</div>
<div>Surasree Sadhukhan<br>
</div>
<div>Research Scholar</div>
<div>School Of Physical Sciences</div>
<div>IIT GOA</div>
</font></span></div>
</div>
</div>
<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Nov 8, 2020 at
8:10 PM Dominik Gresch <<a href="mailto:greschd@gmx.ch"
target="_blank" moz-do-not-send="true">greschd@gmx.ch</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>
<p>Dear Surasree Sadhukhan,</p>
<p>From the error you posted, it seems that the 'CHGCAR'
file is missing in the 'input' directory. This should
be created in a separate VASP SCF calculation
(independent of Z2Pack). Maybe the SCF step was not
executed, or there was an error during its execution?</p>
<p>Best regards,</p>
<p>Dominik Gresch<br>
</p>
<div>On 04.11.20 05:54, Surasree Sadhukhan wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Sir,</div>
<div>I am Surasree Sadhukhan, a research scholar of
IIT Goa, India. I am a new user of Z2-pack. But I
am getting some errors when I am trying to run
run.py. <br>
</div>
<div>Here I am attaching the screenshot of the
errors and run.py. <br>
</div>
<div><br>
</div>
<div>
<div>Please let me know how to remove the above
errors.<br>
</div>
<div>looking for your kind reply.</div>
</div>
<div><br>
</div>
<div>
<div dir="ltr">
<div dir="ltr"><span><font color="#888888">Thanks
& Regards
<div><br>
</div>
<div>Surasree Sadhukhan<br>
</div>
<div>Research Scholar</div>
<div>School Of Physical Sciences</div>
<div>IIT GOA</div>
</font></span></div>
</div>
</div>
</div>
</blockquote>
</div>
</blockquote>
</div>
</blockquote>
</div>
</blockquote>
</body>
</html>