<div dir="auto">Please think about the following questions:<div dir="auto">1) Why is your number for the band gap "wrong", whereas what someone else calculated with HSE is "right"?</div><div dir="auto">2) What is the purpose of optimising internal and cell parameters?</div><div dir="auto">3) Are the cell and internal parameters of PBEsol the same as what they should be with mBJ? What does "should be" mean here?<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Feb 8, 2018 3:41 AM, "Dr. K. C. Bhamu" <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="auto">No, I said the calculated gal is ~0.3eV less then the reported gap: HSE.
<div dir="auto"><br>
<div dir="auto"><br>
</div>
<div dir="auto">I tested this on more than 10 systems and in each case obsessed this band gap discrepancy.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Regards</div><font color="#888888">
<div dir="auto">Bhamu</div>
</font></div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote"><div class="elided-text">On Feb 8, 2018 3:05 PM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br type="attribution">
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="elided-text">
A band gap of 0.3 eV is very small and a change of lattice constant may<br>
be enough to close the band gap.<br>
<br>
On Thursday 2018-02-08 10:30, Dr. K. C. Bhamu wrote:<br>
<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="elided-text">
Date: Thu, 8 Feb 2018 10:30:29<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] a note on lattice parameter optimization<br>
<br>
Yes, I used PBESol followed by mBJ.<br>
<br>
On Feb 8, 2018 2:28 PM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
Hi,<br>
<br>
Did you use mBJ to calculate the band gap in both procedures?<br>
<br>
FT<br>
<br>
On Thursday 2018-02-08 09:35, Dr. K. C. Bhamu wrote:<br>
<br>
Date: Thu, 8 Feb 2018 09:35:08<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] a note on lattice parameter optimization<br>
<br>
Hello,<br>
<br>
Using experimental lattice parameters(a Ang), I optimized the structure with two options.<br>
<br>
1. Directly optimized the structure without min_lapw ... and the optimized lattice parameters are in the vicinity of Exp a (~0.01 Ang accuracy) and the calculated band gap (from mBJ2) is in agreement with reported value ~0.3 eV less.<br>
<br>
2. First relaxed the structure and then optimized this relaxed structure (without min_lapw ....). In this case the optimized lattice parameters are reduced by ~0.05 Ang and the band gap vanished or largely reduced.<br>
<br>
<br>
Why is the second way of doing band structure not working?<br>
<br>
I tested it on many systems. In some case system became metal and in some cases band gap largely reduced when I used the fully relaxed structure for optimization.<br>
<br>
<br>
Thanks,<br>
<br>
<br>
Bhamu<br>
<br>
<br>
<br>
<br>
<br>
<br>
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