<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" target="_blank" style="display:inline-block;max-width:366px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0;border:none"><img style="vertical-align: bottom; border: 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 src="//ssl.gstatic.com/ui/v1/icons/common/x_8px.png" style="opacity: 0.55; cursor: pointer; float: right; position: relative; top: -1px; 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" 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 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">
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<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">
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<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>