<div dir="ltr">Exactly what I wanted to ask that whether we can use mBJ with PBEsol or not.<div><br></div><div>Thank you very much.</div><div><br></div><div>regards</div><div>Bhamu</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,0)"><br>------------------------------------------------<br>Dr. K. C. Bhamu<br>(UGC-Dr. D. S. Kothari Postdoc Fellow)<br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. +91-9975238952</span></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Tue, May 16, 2017 at 2:50 AM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yes. The most logical procedure is first to use PBEsol for<br>
geometry/elastic properties, and then use mBJ for<br>
electronic/optical/thermoelect<wbr>ric at the optimized PBEsol geometry.<br>
<br>
On Monday 2017-05-15 23:07, Dr. K. C. Bhamu wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Mon, 15 May 2017 23:07:26<br>
From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
Subject: Re: [Wien] mBj with PBESOL<br>
<br>
For elastic properties, I want to use PBEsol. As to do so I need to optimize the structure and then SCF.<br>
<br>
So to proceed for electronic, optical, thermoelectric properties I want to use the SCF calculation just finished with PBEsol which will save my lot of<br>
computational time. <br>
<br>
Do you understand my question what I want to say?<br>
<br>
Bhamu<br>
<br>
<br>
On Tue, May 16, 2017 at 2:20 AM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
So, you want PBEsol for energy and mBJ+LDA for potential? Right?<br>
<br>
On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:<br>
<br>
Date: Mon, 15 May 2017 22:30:37<br>
From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
Subject: Re: [Wien] mBj with PBESOL<br>
<br>
Hello Tran,I want to compute a series of calculations. I know for optical or thermoelectrical properties mBJ with LDA or PBE is good<br>
choice but for a better<br>
discription of inter-atomic bonding PBEsol is better where we want to calculate elastic constants: PRL 100 (2008) 136406. So to avoide<br>
multiple calculation I<br>
wanted to proceed with PBEsol.<br>
<br>
<br>
Regards<br>
Bhamu<br>
<br>
<br>
<br>
<br>
On Tue, May 16, 2017 at 1:35 AM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
Hi,<br>
<br>
What do you want to do? Combine PBEsol correlation<br>
potential with mBJ or calculate the energy with<br>
PBEsol instead of LDA (the default)?<br>
<br>
FT<br>
<br>
On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:<br>
<br>
Date: Mon, 15 May 2017 21:16:44<br>
From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
Subject: [Wien] mBj with PBESOL<br>
<br>
Dear Wien2k user<br>
As far as I know the preferred method to run mBJ is LDA or PBE.<br>
<br>
May I use PBESol to run mBJ?<br>
<br>
Regards<br>
<br>
Bhamu<br>
<br>
<br>
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