<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">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"><img style="vertical-align: bottom; border: medium none;" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <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;"></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">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>