<div dir="ltr"><div style="font-size:large" class="gmail_default"></div><div dir="ltr"><div class="gmail_default" style="font-size:large">You can find detailed steps below</div><div class="gmail_default" style="font-size:large"><div class="gmail-nH gmail-V8djrc gmail-byY"><div class="gmail-nH"><div class="gmail-ha"><h2 id="gmail-:5e3" class="gmail-hP" tabindex="-1">Re: [Wien] problem with YS-PBE0</h2><span id="gmail-:5b7" class="gmail-J-J5-Ji"><table class="gmail-cf gmail-hX" cellpadding="0"><tbody><tr class="gmail-hR"><td class="gmail-hU gmail-hM" style="background-color:rgb(221,221,221);color:rgb(102,102,102)"><br></td><td class="gmail-hV gmail-hM" style="background-color:rgb(221,221,221);color:rgb(102,102,102)"><span class="gmail-hO" name="^i" title="Remove label Inbox from this conversation" tabindex="0"></span><br></td></tr></tbody></table></span></div></div></div><div class="gmail-nH gmail-aHU"><div class="gmail-nH gmail-hx"><div class="gmail-nH"><div class="gmail-h7 gmail-ie gmail-nH gmail-oy8Mbf" tabindex="-1"><div class="gmail-Bk"><div class="gmail-G3 gmail-G2"><div><div id="gmail-:58m"><div class="gmail-adn gmail-ads"><div class="gmail-aju"><div class="gmail-aCi"><table class="gmail-cf gmail-ix" cellpadding="0"><tbody><tr><td class="gmail-c2"><h3 class="gmail-iw"><span class="gmail-qu" tabindex="-1"><span name="tran@theochem.tuwien.ac.at" class="gmail-gD"><a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a></span> </span></h3></td></tr></tbody></table></div></div><div class="gmail-gs"><div class="gmail-gE gmail-iv gmail-gt"><table class="gmail-cf gmail-gJ" cellpadding="0"><tbody><tr class="gmail-acZ"><td class="gmail-gH gmail-bAk"><div class="gmail-gK"><span></span><span id="gmail-:5e4" class="gmail-g3" title="Aug 20, 2018, 1:24 PM" alt="Aug 20, 2018, 1:24 PM" tabindex="-1">Mon, Aug 20, 2018, 1:24 PM</span></div></td></tr></tbody></table></div></div></div></div></div></div></div></div></div></div></div></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Hi,<br>
<br>
The calculation of DOS, band structure and optical properties with<br>
hybrid functionals is more complicated than with GGA, in particular<br>
if this is for a k-mesh that is different from the one used during<br>
the SCF calculation. If there is a change of k-mesh, one<br>
iteration needs to be done. With hybrid functionals, "x lapw1" is<br>
not enough to generate new vector file. Instead, one iteration has to<br>
be done.<br>
<br>
DOS without change of k-mesh (page 55 of UG):<br>
1) x lapw2 -qtl -hf<br>
2) x tetra -hf<br>
<br>
DOS with new k-mesh:<br>
1) follow the steps in "Starting a calculation from another k-mesh" (page 54 of UG) to create new k-mesh<br>
2) run_lapw -hf -i 1 -newklist<br>
3) x lapw2 -qtl -hf<br>
4) x tetra -hf<br>
<br>
Band structure (page 55 of UG):<br>
1) create case.klist_band as usual<br>
2) <span class="m_-7580016634449407292gmail-il">run_bandplothf_lapw</span><br>
<br>
Optic without change of k-mesh:<br>
1) x optic -hf<br>
2) x joint -hf<br>
3) x kram<br>
<br>
Optic with new k-mesh:<br>
1) follow the steps in "Starting a calculation from another k-mesh" (page 54 of UG) to create new k-mesh<br>
2) run_lapw -hf -i 1 -newklist<br>
3) x optic -hf<br>
4) x joint -hf<br>
5) x kram<br>
<br>
FT<br>
<br>
On Friday 2018-08-17 14:35, Dr. K. C. Bhamu wrote:<br>
<br>
>Date: Fri, 17 Aug 2018 14:35:13<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.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.at</a>><br>
>Subject: [Wien] problem with YS-PBE0<br>
><br>
>Dear Wienk Users,<br>
><br>
>I attempted to do a band structure calculation of a perovskite structure with YS-PBE0 (standard alpa parameter)<br>
>with Wien2k-18.1.<br>
>Up to scf and doss, I do not see any problem.<br>
><br>
>But I am not getting optical properties and below is what I am getting in band.agr file:<br>
><br>
><br>
>My log file is:<br>
><br>
>Thu Aug 16 17:15:58 IST 2018> (x_lapw) lapw1 -p<br>
>Thu Aug 16 17:16:24 IST 2018> (x_lapw) lapw2 -qtl -p -hf<br>
>Thu Aug 16 17:16:29 IST 2018> (x_lapw) tetra -p -hf<br>
>Thu Aug 16 17:16:40 IST 2018> (x_lapw) lapw1 -p<br>
>Thu Aug 16 17:17:08 IST 2018> (x_lapw) lapw2 -fermi -p -hf<br>
>Thu Aug 16 17:17:11 IST 2018> (x_lapw) optic -p -hf<br>
>Thu Aug 16 17:17:20 IST 2018> (x_lapw) joint -p -hf<br>
>Thu Aug 16 17:17:31 IST 2018> (x_lapw) kram -p<br>
>Thu Aug 16 17:17:46 IST 2018> (x_lapw) lapw1 -band -p<br>
>Thu Aug 16 17:29:48 IST 2018> (x_lapw) lapw2 -band -qtl -p -hf<br>
>Thu Aug 16 17:29:52 IST 2018> (x_lapw) spaghetti -p -hf<br>
><br>
>I did not increase the k-points for bands and optical properties and continued with 3x3x3 mesh (total 4 points).<br>
><br>
>@ xaxis tick major 0, 0.00000<br>
> @ xaxis ticklabel 0 ," 1 "<br>
>@ xaxis tick major 1, 0.15766<br>
> @ xaxis ticklabel 1 ," 2 "<br>
>@ xaxis tick major 2, 0.31533<br>
> @ xaxis ticklabel 2 ," 3 "<br>
>@ xaxis tick major 3, 0.47299<br>
> @ xaxis ticklabel 3 ," 4 "<br>
>@ with g0<br>
>@ world 0, -21.00000, 0.47299, 12.00000<br>
> @ autoticks<br>
> @ yaxis label "Energy(eV)"<br>
> @ with line<br>
> @ line on<br>
> @ line loctype world<br>
>@ line 0.00000, 0.00000, 0.47299, 0.00000<br>
> @ line linestyle 3<br>
> @ line def<br>
> @ with string<br>
> @ string on<br>
> @ string loctype world<br>
>@ string 0.49299, -0.1<br>
> @ string char size 1.500000<br>
> @ string def "E\sF"<br>
> @ title "CSI_ysfc "<br>
> # k ene character<br>
> @ autoscale onread none<br>
> @ target g0.s1<br>
> @ type xysize<br>
><br>
> # bandindex: 1<br>
> 0.00000 -69.93183 0.07000<br>
> 0.15766 -69.93147 0.07000<br>
> 0.31533 -69.93165 0.07000<br>
> 0.47299 -69.93150 0.07000<br>
>&<br>
> @ autoscale onread none<br>
> @ target g0.s2<br>
> @ type xysize<br>
><br>
> # bandindex: 2<br>
> 0.00000 -69.93183 0.07000<br>
> 0.15766 -69.93147 0.07000<br>
> 0.31533 -69.93151 0.07000<br>
> 0.47299 -69.93149 0.07000<br>
><br>
>regards<br>
>Bhamu<br>
><br>
>_____________________</div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 2, 2019 at 11:13 PM AJAY SINGH VERMA <<a href="mailto:ajay_phy@hotmail.com" target="_blank">ajay_phy@hotmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div dir="auto">
<div dir="auto">Dear Prof. Blaha </div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto">I am working on half heusler compounds using HF potential. When I plot DOS curve, then there is no peak seen at conduction band side. But same time i plot DOS plot using GGA-PBE complete curve seen at both sides. I followed all the steps given
in manual for HF Potential - </div>
<div dir="auto">Command for YS-PBE0 potential</div>
<div dir="auto">1. Initialize the structure- </div>
<div dir="auto">init_lapw -p</div>
<div dir="auto">2. Run scf cycle by command </div>
<div dir="auto">run_lapw -p</div>
<div dir="auto">3. Save files by "save_lapw -d case_pbe"</div>
<div dir="auto">4. run command </div>
<div dir="auto">init_hf_lapw -p</div>
<div dir="auto">5. A window appears on screen (case.inhe) xx in fourth line by number of partially or occupied band in our case it is 11</div>
<div dir="auto">then save the file .</div>
<div dir="auto">6. Another file case.in1c appears on screen just cross it without any change.</div>
<div dir="auto">6. Run command </div>
<div dir="auto">run_lapw -redklist -hf -p</div>
<div dir="auto">7. After complete cycle save file by "save_lapw -d case_hf" </div>
<div dir="auto">8. For DOS run x lapw2 -qtl -hf -p and then after configure the file then run x tetra -hf command.</div>
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Thanks <br>
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Ajay Singh Verma<br>
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