<div dir="ltr">Dear Yun,<div> Thank you. I will try with this.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 16, 2021 at 10:11 AM Yun Wang <<a href="mailto:yun.wang@griffith.edu.au">yun.wang@griffith.edu.au</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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Dear Pausali,</div>
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<br>
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It seems that you are study the layer structured TMD crystal, not the monolayer. </div>
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How about changing cell_dofree from '2Dxy' to 'all' or 'ibrave'?</div>
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<br>
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Cheers,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Yun</div>
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<div id="gmail-m_1709449773447219033divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Pausali Nandi <<a href="mailto:pausalinandi@gmail.com" target="_blank">pausalinandi@gmail.com</a>><br>
<b>Sent:</b> Tuesday, 16 March 2021 2:25 PM<br>
<b>To:</b> Soumyadeep <<a href="mailto:soumyadeep@rrcat.gov.in" target="_blank">soumyadeep@rrcat.gov.in</a>><br>
<b>Cc:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] SCF convergence not achieved after 100 steps</font>
<div> </div>
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<div>
<div dir="ltr">Dear Users,
<div>Even after increasing the eectron_maxstep to 1000, the system didn't converge. Please help me in this matter</div>
</div>
<br>
<div>
<div dir="ltr">On Sun, Mar 14, 2021 at 10:15 AM Pausali Nandi <<a href="mailto:pausalinandi@gmail.com" target="_blank">pausalinandi@gmail.com</a>> wrote:<br>
</div>
<blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Dear Soumyadeep,
<div>Thank you for your kind response. I will try to run the calculations with the changes as suggested by you.</div>
</div>
<br>
<div>
<div dir="ltr">On Sun, Mar 14, 2021 at 10:01 AM Soumyadeep <<a href="mailto:soumyadeep@rrcat.gov.in" target="_blank">soumyadeep@rrcat.gov.in</a>> wrote:<br>
</div>
<blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Dear Pausali,<br>
Since you are performing a relax calculation, then do either of <br>
these,<br>
(a) increase "electron_maxstep" flag (in &ELECTRONS) to 1000 from the <br>
default value (100)<br>
(b) you can restart from the end coordinates of the 100th SCF iteration<br>
<br>
with best regards<br>
Soumyadeep<br>
-------------------------------------------------------------------<br>
Soumyadeep Ghosh,<br>
Senior Research Fellow,<br>
Homi Bhabha National Institute (HBNI),<br>
Raja Ramanna Centre for Advanced Technology, Indore, India-452013<br>
Mob: (+91)9424664553<br>
User Lab: 0731244-2580<br>
Email: <a href="mailto:soumyadeepghosh35@gmail.com" target="_blank">soumyadeepghosh35@gmail.com</a>,
<a href="mailto:soumyadeep@rrcat.gov.in" target="_blank">soumyadeep@rrcat.gov.in</a><br>
-------------------------------------------------------------------<br>
<br>
On 13-03-2021 22:43, Pausali Nandi wrote:<br>
> Requesting Users to kindly help me out with this<br>
> <br>
> On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi <<a href="mailto:pausalinandi@gmail.com" target="_blank">pausalinandi@gmail.com</a>><br>
> wrote:<br>
> <br>
>> Dear Users,<br>
>> I am trying to relax the ions and cell parameters of WSe0.94Nb0.06<br>
>> sample, but I am unable to get SCF convergence for the system.<br>
>> Kindly help me with this. I am attaching the input file along with<br>
>> this email.<br>
>> <br>
>> Thanks and Regards,<br>
>> <br>
>> --<br>
>> <br>
>> Pausali Nandi<br>
>> M.Tech Functional Materials and Devices<br>
>> Department of Physics<br>
>> Indian Institute of Technology, Kharagpur<br>
>> Kharagpur, West Bengal<br>
> <br>
> --<br>
> <br>
> Pausali Nandi<br>
> M.Tech Functional Materials and Devices<br>
> Department of Physics<br>
> Indian Institute of Technology, Kharagpur<br>
> Kharagpur, West Bengal<br>
> _______________________________________________<br>
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</blockquote>
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-- <br>
<div dir="ltr">
<div dir="ltr"><font size="4"> Pausali Nandi</font>
<div><font size="4"> M.Tech Functional Materials and Devices</font></div>
<div><font size="4"> Department of Physics</font></div>
<div><font size="4"> Indian Institute of Technology, Kharagpur</font></div>
<div><font size="4"> Kharagpur, West Bengal</font></div>
</div>
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<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr"><font size="4"> Pausali Nandi</font>
<div><font size="4"> M.Tech Functional Materials and Devices</font></div>
<div><font size="4"> Department of Physics</font></div>
<div><font size="4"> Indian Institute of Technology, Kharagpur</font></div>
<div><font size="4"> Kharagpur, West Bengal</font></div>
</div>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><font size="4"> Pausali Nandi</font><div><font size="4"> M.Tech Functional Materials and Devices</font></div><div><font size="4"> Department of Physics</font></div><div><font size="4"> Indian Institute of Technology, Kharagpur</font></div><div><font size="4"> Kharagpur, West Bengal</font></div></div></div>