<div dir="ltr">Dear Prof. Tran,<div><br></div><div> I am working on lithiation in Graphene. I have a 2D Brillouin Zone. I have used TEMP for both Graphene & lithiated Graphene. My query is to calculate the lithiation voltage whether I need to use TEMP for Li also?</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 21 Jun 2022 at 18:50, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</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="auto">Thank you so much Prof. Tran, I got it.<div dir="auto"><br></div><div dir="auto">With regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jun 21, 2022, 18:41 <<a href="mailto:fabien.tran@vasp.at" target="_blank">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">Yes, this should be the most simple procedure to follow: first optimize <br>
the geometry with PBE and then use HSE06 with TEMP.<br>
<br>
Besides, with PBE you can check what is the influence of using TETRA or <br>
TEMP on the final property that you want to calculate.<br>
<br>
On 21.06.2022 14:39, shamik chakrabarti wrote:<br>
> Dear Dr. Bhamu & Prof. Tran<br>
> <br>
> I am getting convergence as long as I am using<br>
> spin polarization with TETRA is case.in2c. However, with the optimized<br>
> structure (as obtained using SP & TETRA) when I apply HSE06 I am not<br>
> getting convergence & I need to shift to TEMP. Whether these will give<br>
> the correct solution: (1) str optimization with TETRA & (2) apply TEMP<br>
> while using HSE06 for simulation of total energy.<br>
> <br>
> with regards,<br>
> <br>
> On Tue, 21 Jun 2022 at 17:54, <<a href="mailto:fabien.tran@vasp.at" rel="noreferrer" target="_blank">fabien.tran@vasp.at</a>> wrote:<br>
> <br>
>> For a metal the total energies obtained with TETRA and TEMP will be<br>
>> different.<br>
>> <br>
>> If there is no way to achieve convergence with TETRA, then all<br>
>> calculations should be done with TEMP.<br>
>> <br>
>> On 21.06.2022 14:11, shamik chakrabarti wrote:<br>
>>> Dear Wien2k users,<br>
>>> <br>
>>> We know the total energy/unit cell will be<br>
>>> different for two cases with TETRA or TEMP. However, a converged<br>
>>> structure obtained using TETRA will be same as obtained with TEMP<br>
>> or<br>
>>> different?<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>
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> <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>
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</blockquote></div>
</blockquote></div><br clear="all"><div><br></div>-- <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>