<div dir="ltr"><div><div>Thank you very much Prof Mark. I run SP calculation and waiting for result.<br><br></div>Regards<br></div>Bhamu <br><div><div><div><div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><b><span style="color:rgb(0,0,255)"></span></b></div></div></div>
<br><div class="gmail_quote">On Sat, Dec 27, 2014 at 12:08 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">One comment: why are they "good"? Just because they are similar to what someone else has published does not mean much.</p>
<p dir="ltr">If the energy with spin polarization is lower (everything else the same) that is meaningful.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Dec 26, 2014 12:35 PM, "Dr. K. C. Bhamu" <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr">Thank you very much Prof Tran, I got good results with LSDA.<br>
<div>
<div class="gmail_extra"><br clear="all">
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<div dir="ltr"><br>
<b><span style="color:rgb(0,0,255)"><br>
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<div class="gmail_quote">On Fri, Dec 26, 2014 at 3:58 PM, <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">
You have to check in literature what is said about magnetism.<br>
<br>
<br>
On Fri, 26 Dec 2014, 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">
One more query: I have not tried to compute spin polarised calculations as Cu is in this material. Is this may cause problem?<br>
<br>
<br>
<br>
On Fri, Dec 26, 2014 at 3:25 PM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
Have you also tried LDA yourself? Maybe only LDA gives CBM at GAMMA.<br>
You also need to make sure that the geometrical structure that you use is<br>
the same as in this paper.<br>
<br>
<br>
On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:<br>
<br>
They have used plane wave pseudopotintial method basd on LDA calculation. Here is the link of the paper<br>
<a href="http://www.sciencedirect.com/science/article/pii/S0375960114004800" target="_blank">
http://www.sciencedirect.com/<u></u>science/article/pii/<u></u>S0375960114004800</a><br>
<br>
regards<br>
<br>
<br>
Bhamu<br>
<br>
On Fri, Dec 26, 2014 at 2:58 PM, wasim raja Mondal <<a href="mailto:wasimr.mondal@gmail.com" target="_blank">wasimr.mondal@gmail.com</a>> wrote:<br>
Prof Tran wanted to know which technique they used like GW or hybrid functional or GGA?<br>
<br>
On Fri, Dec 26, 2014 at 2:45 PM, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>> wrote:<br>
Thank you Prof Tran<br>
I mean by literature as theoretical calculations. I have few papers in which results are produced using CASTEP and KANSAI-99 codes.<br>
<br>
<br>
<br>
<br>
On Fri, Dec 26, 2014 at 2:21 PM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
Hi,<br>
<br>
What do you mean by "literature"? Experimental result?<br>
Maybe only the more sophisticated (and much more expensive) methods like<br>
hybrid functionals or GW can reproduce the correct position of the CBM.<br>
<br>
F. Tran<br>
<br>
On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:<br>
<br>
Dear Wien2k users<br>
I have tried to compute mbj band structure of 2H-ABO2 type semiconductors using latest version of Wien2k. I got that the VBM<br>
is same as reported in literature but CBM is at M zone<br>
boundary while in literature it is at Gamma. How I can overcome this uncertain situation? I also tried with other<br>
calculations like GGA, GGA-PBE, PBE-Sol but result is same.<br>
Any suggestions will be highly appreciated.<br>
<br>
regards<br>
<br>
Bhamu<br>
<br>
<br>
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