<div dir="ltr">Thank you Prof. Tran<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 4 Aug 2023 at 21:56, <<a href="mailto:fabien.tran@vasp.at">fabien.tran@vasp.at</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">Information can be found in<br>
<a href="https://doi.org/10.1103/PhysRevMaterials.3.063602" rel="noreferrer" target="_blank">https://doi.org/10.1103/PhysRevMaterials.3.063602</a><br>
<a href="https://doi.org/10.1103/PhysRevMaterials.2.034005" rel="noreferrer" target="_blank">https://doi.org/10.1103/PhysRevMaterials.2.034005</a><br>
<a href="https://doi.org/10.1002/adts.202200055" rel="noreferrer" target="_blank">https://doi.org/10.1002/adts.202200055</a><br>
and in many others.<br>
<br>
On 04.08.2023 12:33, shamik chakrabarti wrote:<br>
> Dear Wien2k users,<br>
> <br>
>                           I have used rev-vdW-DF2 to simulate lattice<br>
> parameters of MoSe2. I have obtained well ,matched values for a & b<br>
> (3.2826 Ang) where c has been found to be largely overestimated. We<br>
> have found c = 14.7804 Ang while the experimental lattice parameter is<br>
> 12.927 Ang. I have used Rmt*Kmax=9, Gmax=25 & 32 k-points.<br>
> <br>
> Should I need to do a trial & error to see which nlvdw functional is<br>
> more appropriate for estimating the c lattice parameter more<br>
> accurately than achieved with  rev-vdW-DF2.<br>
> <br>
> Looking forward to your comments & suggestions.<br>
> <br>
> with regards,<br>
> <br>
> --<br>
> <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> _______________________________________________<br>
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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>