<div dir="ltr"><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri" size="3">Hi </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri" size="3">Thanks for your prompt answer. </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri" size="3">Yes, for the first calculation
with “ EX_GRR VX_GRR” I have : </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri" size="3">Case.in0 :</font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000"><font face="Times New Roman">TOT<span>
</span>XC_MBJ<span>
</span>(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)<span> </span></font></font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">R2V<span>
</span>IFFT<span> </span>(R2V)</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000"><font face="Times New Roman"><span> </span>120 120
120<span> </span>1.00<span> </span>1<span>
</span>min IFFT-parameters, enhancement factor, iprint</font></font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman"> </font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri" size="3">And case.in0_grr :</font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000"><font face="Times New Roman">TOT<span> </span>EX_GRR
VX_GRR<span>
</span>(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)<span> </span></font></font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">R2V<span>
</span>IFFT<span> </span>(R2V)</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000"><font face="Times New Roman"><span> </span>120 120
120<span> </span>1.00<span> </span>1<span>
</span>min IFFT-parameters, enhancement factor, iprint</font></font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman"> </font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri"><font size="3"><span> </span>This calculation give me these results by
Analysis : </font></font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">--- ENE -----------</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">in<span> </span>1 files:</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">case.scf::ENE<span>
</span>: *WARNING** TOTAL ENERGY IN Ry =<span>
</span>-79386.93188247</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">--- FER -----------</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">in<span> </span>1 files:</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">case.scf::FER<span>
</span>: F E R M I - ENERGY(TETRAH.M.)=<span>
</span>0.4117108915</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">--- GAP -----------</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">in<span> </span>1 files:</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 14.15pt"><font color="#000000" face="Times New Roman">case.scf::GAP<span> </span>:<span>
</span>0.0564 Ry =<span> </span>0.767 eV<span> </span>(provided you have a proper k-mesh)</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri" size="3"> </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri" size="3">For the second calculation with
“ EX_GRR EC_NONE VX_GRR VC_NONE” I have: </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><span style="color:black"><font face="Calibri" size="3">Case.in0 : </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-family:"DejaVu Sans Mono";font-size:10pt"><font color="#000000">TOT<span> </span>XC_MBJ (<span>
</span>(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)<span> </span></font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-family:"DejaVu Sans Mono";font-size:10pt"><font color="#000000">R2V<span> </span>IFFT<span>
</span>(R2V)</font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-family:"DejaVu Sans Mono";font-size:10pt"><font color="#000000"><span> </span>120 120 120<span>
</span>1.00<span> </span>1<span> </span>min IFFT-parameters, enhancement factor,
iprint</font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-family:"DejaVu Sans Mono";font-size:10pt"><font color="#000000"> </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><font color="#000000" face="Calibri" size="3">And case.in0_grr :</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-family:"DejaVu Sans Mono";font-size:10pt"><font color="#000000">TOT<span> </span>EX_GRR EC_NONE VX_GRR VC_NONE (<span>
</span>(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)<span> </span></font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-family:"DejaVu Sans Mono";font-size:10pt"><font color="#000000">R2V<span> </span>IFFT<span>
</span>(R2V)</font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-family:"DejaVu Sans Mono";font-size:10pt"><font color="#000000"><span> </span>120 120 120<span>
</span>1.00<span> </span>1<span> </span>min IFFT-parameters, enhancement factor,
iprint</font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-size:10pt"><font color="#000000" face="Times New Roman"> </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><span style="font-family:"Calibri Light","sans-serif""><font color="#000000" size="3"> </font></span></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><font color="#000000" face="Calibri" size="3">And its results : </font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">--- ENE -----------</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">in<span> </span>1 files:</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">case.scf::ENE<span>
</span>: *WARNING** TOTAL ENERGY IN Ry =<span>
</span>-79386.93585459</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">--- FER -----------</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">in<span> </span>1 files:</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">case.scf::FER<span>
</span>: F E R M I - ENERGY(TETRAH.M.)=<span> </span><span> </span>0.4269866858</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">--- GAP -----------</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 0pt"><font color="#000000" face="Times New Roman">in<span> </span>1 files:</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 14.15pt"><font color="#000000" face="Times New Roman">case.scf::GAP<span> </span>:<span>
</span>0.0423 Ry =<span> </span>0.575 eV<span> </span>(provided you have a proper k-mesh)</font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><font color="#000000" face="Calibri" size="3"> </font></p><font color="#000000" face="Times New Roman" size="3">
</font><div style="margin:0cm 0cm 8pt"><font color="#000000" face="Calibri" size="3">what is your opinion? </font></div><div style="margin:0cm 0cm 8pt"><font color="#000000" face="Calibri" size="3"><font face="Times New Roman">
</font><p style="margin:0cm 0cm 8pt">Sincerely </p><font face="Times New Roman">
</font><p style="margin:0cm 0cm 8pt">Shima M.Pourrad </p><font face="Times New Roman">
</font></font></div><font color="#000000" face="Times New Roman" size="3">
</font></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Dec 14, 2015 at 6:11 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">Hi,<br>
<br>
"XC_MBJ" in the 1st line of case.in0 indicates that the mBJ method<br>
will be used. For mBJ, it is necessary to have also the file case.in0_grr<br>
such that the average of grad(rho)/rho in the unit cell<br>
[used for Eq. (3) in PRL 102, 226401 (2009)] is calculated.<br>
<br>
According to a test that I've just made it does not matter which one<br>
of these two is specified in case.in0_grr:<br>
"EX_GRR EC_NONE VX_GRR VC_NONE"<br>
"EX_GRR VX_GRR"<br>
<br>
So, I don't understand why you got two different results.<br>
Can you show us the input files case.in0 and case.in0_grr<br>
that you used for the two calculations?<br>
<br>
F. Tran<span><br>
<br>
On Mon, 14 Dec 2015, shima pourrad wrote:<br>
<br>
</span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><span>
<br>
Dear P.Blaha and F.Tran and Wien2k Users<br>
<br>
I am running wien version14.2 .The purpose of my calculations is to get accurate gap and band structure. Hence I am performing MBJ calculations with the parameters special to semiconductors.<br>
<br>
I would like to ask how we should edit case.in0_grr for a mbj calculation in wien2k14.2 ?<br>
<br>
I read the user guide and checked the mailing list before, I didn’t find any obvious instruction.<br>
<br>
In user guide, it was written that: when you perform init_mbj_lapw for the second time, some steps must do automatically:<br>
<br></span>
* <br><span>
edit case.in0 and change the functional to option XC_MBJ. (ok this step is done).<br>
<br></span>
* <br><span>
cp case.in0 case.in0_grr and choose EX_GRR VX_GRR in case.in0_grr.<br>
<br>
But this step, when I open the case.in0_grr to check that, at first line, it was written that: EX_GRR EC_NONE VX_GRR VC_NONE. Is it a correct edition? Should I remove “EC_NONE VC_NONE” from the first line?<br>
<br>
I think “EX_GRR EC_NONE VX_GRR VC_NONE” means that correlation energy and potential are ignored! But “EX_GRR VX_GRR” alone, means there is a kind of correlation energy and potential as a default for usual mbj calculation. Did I realize correctly??<br>
<br>
You answered the question about the use of the PBE instead of LDA for the energy before: <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13395.html" target="_blank" rel="noreferrer">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13395.html</a><br>
<br>
And it is stated that how we must change case.in0 .<br>
<br>
But there is no instruction for case.in0_grr. What should be done for this issue?<br>
<br>
(What kind of edition is correct for case.in0_grr? “EX_GRR VX_GRR”? Or “ EX_GRR EC_NONE VX_GRR VC_NONE”?? I performed both of them for one structure, and got very different result: different Gaps, different total energies and different Fermi-energies!!! )<br>
<br>
Please help me.<br>
<br>
Sincerely<br>
<br>
Shima M.Pourrad<br>
<br>
PhD student of physics in condensed matter<br>
<br>
Science and Research Branch<br>
Islamic Azad University<br>
<br>
</span></blockquote>
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