<div dir="ltr"><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><font color="#000000" face="Calibri" size="3">Dear F.Tran </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">I appreciate a lot because of your explanation. I ran the
calculations with<span> </span>-ec 0.00001
convergence criteria. But unfortunately I found that I made a bad mistake : for
the second calculation I forgot to change the mixing scheme to PRRAT , and it
ran with the default mixing scheme which is MSR1. And this mistake causes two
different results.(When I corrected mixing scheme , both calculations gave me
the same results ). I apologize because of this carelessness. </font></p><font color="#000000" face="Times New Roman" size="3">
</font><p style="margin:0cm 0cm 8pt"><font face="Calibri"><font size="3"><font color="#000000">So I have another question, which of the two mixing schemes
gives me reliable results? I mean, is it possible my first calculation (with
PRRAT and mixing factor=0.2) converged to the ghost band?? <span> </span>In user guide it was written that: in most
cases it is possible to switch back to MSR1 after some initial scf-cycles. Can
we use MSR1 from the first of the calculation? What kind of mixing scheme we
can use for the mbj calculations? <span> </span></font></font></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">Thanks a lot.</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">Shima M.pourrad</font></p><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 7:39 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">For the moment, I suspect that your calculations are not very well<br>
converged. Did you run the calculations with good energy and charge<br>
convergence criteria? If not, run the two calculations with<br>
-ec 0.0001 -cc 0.0001<br>
which is fairly good criteria. Then, maybe the two calculations<br>
give same results.<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Mon, 14 Dec 2015, shima pourrad wrote:<br>
<br>
<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">
<br>
Hi<br>
<br>
Thanks for your prompt answer.<br>
<br>
Yes, for the first calculation with “ EX_GRR VX_GRR” I have :<br>
<br>
Case.in0 :<br>
<br>
TOT XC_MBJ (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) <br>
<br>
R2V IFFT (R2V)<br>
<br>
120 120 120 1.00 1 min IFFT-parameters, enhancement factor, iprint<br>
<br>
<br>
<br>
And case.in0_grr :<br>
<br>
TOT EX_GRR VX_GRR (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) <br>
<br>
R2V IFFT (R2V)<br>
<br>
120 120 120 1.00 1 min IFFT-parameters, enhancement factor, iprint<br>
<br>
<br>
<br>
This calculation give me these results by Analysis :<br>
<br>
--- ENE -----------<br>
<br>
in 1 files:<br>
<br>
case.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -79386.93188247<br>
<br>
--- FER -----------<br>
<br>
in 1 files:<br>
<br>
case.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.4117108915<br>
<br>
--- GAP -----------<br>
<br>
in 1 files:<br>
<br>
case.scf::GAP : 0.0564 Ry = 0.767 eV (provided you have a proper k-mesh)<br>
<br>
<br>
<br>
For the second calculation with “ EX_GRR EC_NONE VX_GRR VC_NONE” I have:<br>
<br>
Case.in0 :<br>
<br>
TOT XC_MBJ ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) <br>
<br>
R2V IFFT (R2V)<br>
<br>
120 120 120 1.00 1 min IFFT-parameters, enhancement factor, iprint<br>
<br>
<br>
<br>
And case.in0_grr :<br>
<br>
TOT EX_GRR EC_NONE VX_GRR VC_NONE ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) <br>
<br>
R2V IFFT (R2V)<br>
<br>
120 120 120 1.00 1 min IFFT-parameters, enhancement factor, iprint<br>
<br>
<br>
<br>
<br>
<br>
And its results :<br>
<br>
--- ENE -----------<br>
<br>
in 1 files:<br>
<br>
case.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = -79386.93585459<br>
<br>
--- FER -----------<br>
<br>
in 1 files:<br>
<br>
case.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.4269866858<br>
<br>
--- GAP -----------<br>
<br>
in 1 files:<br>
<br>
case.scf::GAP : 0.0423 Ry = 0.575 eV (provided you have a proper k-mesh)<br>
<br>
<br>
<br>
what is your opinion?<br>
<br>
Sincerely<br>
<br>
Shima M.Pourrad<br>
<br>
<br>
On Mon, Dec 14, 2015 at 6:11 PM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
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<br>
<br>
On Mon, 14 Dec 2015, shima pourrad wrote:<br>
<br>
<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>
*<br>
edit case.in0 and change the functional to option XC_MBJ. (ok this step is done).<br>
<br>
*<br>
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<br>
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<br>
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>
<br>
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