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<p>The WIEN2k 19.1 (or 19.2) UG [1] on page 55 under "Starting a
calculation from another k-mesh" has:</p>
<p><i>Do the calculation with the first k-mesh and ”save” it when it
is finished (do not execute clean_lapw since case.vectorhf
should be present).</i><br>
</p>
<p>From that, after your scf calculation of step 1 you may need to
do a "save_lapw".</p>
<p>After that, you may have to refer to section "6.5 KGEN (generates
k mesh)" starting on page 113. There is looks like "x kgen -hf"
might be needed for creating the reduced k-mesh. However, perhaps
there is a way to use run_kgenhf_lapw [2] described on page 54 of
the UG under "Reduced k-mesh for the HF potential" that would be
better. Some experienced with "hf" calculations should have
better advice then me on that.<br>
</p>
<p>Under "Flow in run_lapw -hf" on page 52, it looks like "hf" comes
after "lapw2" [3]. Since the k-mesh was changed and reduced one
to be used, probably -newklist and -redklist, seen under section
"7.6 HF (Calculates the hybrid orbitals and eigenvalues)" on page
136, needs to be used simultaneously with hf.<br>
</p>
<p>So, I'm thinking the procedure may need to be something like:<br>
</p>
1. run_lapw -p -hf -newklist -mode1 -NI<br>
2. save_lapw -d scf
<p><br>
</p>
3. x kgen -hf<br>
3.a. x lapw1 -p<br>
3.b. x lapw2 -fermi -hf -p<br>
3.c. x hf -p -newklist -redklist<br>
(or 3. run_kgenhf_lapw -redklist)?<br>
<p><br>
</p>
4. x optic -hf -p<br>
5. x joint -hf<br>
6. x kram<br>
<p><br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20258.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20258.html</a>
<br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20264.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20264.html</a>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 2/27/2021 12:39 PM, pboulet wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DC8C7E54-96E0-4CD6-A8F2-03B23D67B7B7@univ-amu.fr">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
Dear Gavin and Peter,
<div class=""><br class="">
</div>
<div class="">Thank you for your response.</div>
<div class=""><br class="">
</div>
<div class="">Peter: if I understand correctly, I should run x hf
-p between my steps 1 and 2 but with a reduced k-mesh, right?</div>
<div class=""><br class="">
</div>
<div class="">Thank you</div>
<div class="">Best</div>
<div class="">Pascal</div>
<div class=""><br class="">
<div class="">
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class="" style="font-size: 16pt;
font-family: Mistral;">Pascal Boulet</span></div>
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class="" style="font-size: 21px;">—</span></font></div>
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class="" style="color: rgb(34, 187, 234);
font-family: verdana; font-size: 11px;
line-height: 22px;">Professor in
computational materials chemistry -
DEPARTMENT OF CHEMISTRY</em></div>
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style="font-size: 11px; font-family:
verdana;">University of Aix-Marseille </span><span
class="" style="font-size: 11px;
font-family: verdana;">- Avenue
Escadrille Normandie Niemen - F-13013
Marseille - FRANCE</span></div>
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: +33(0)4 13 55 18 50</span></div>
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class="" moz-do-not-send="true">pascal.boulet@univ-amu.fr</a></span></font></div>
<div class="" style="font-size: 14px;"><br
class="">
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<blockquote type="cite" class="">
<div class="">Le 27 févr. 2021 à 15:21, Peter Blaha <<a
href="mailto:pblaha@theochem.tuwien.ac.at" class=""
moz-do-not-send="true">pblaha@theochem.tuwien.ac.at</a>>
a écrit :</div>
<br class="Apple-interchange-newline">
<div class=""><span style="caret-color: rgb(0, 0, 0);
font-family: Baskerville; font-size: 18px; font-style:
normal; font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class="">In the individual steps you are
missing the most time consuming step:</span><br
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class="">x hf -p</span><br
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class="">Thus you do not have a vectorhf
file corresponding to your new k-mesh.</span><br
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class="">I'd use a reduced k-mesh (see
hybrid calculations in the UG) to save time.</span><br
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class="">PS: Please note that the momentum
matrix elements for hybrid calculations are too small
due to a missing term and your optics with hybrid-DFT
will be too small (see a recent paper O.Rubel et al.,
CPC 261 (2021) 107648 and references therein).</span><br
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<br style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class="">Am 27.02.2021 um 14:17 schrieb
pboulet:</span><br style="caret-color: rgb(0, 0, 0);
font-family: Baskerville; font-size: 18px; font-style:
normal; font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<blockquote type="cite" style="font-family: Baskerville;
font-size: 18px; font-style: normal; font-variant-caps:
normal; font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: auto;
word-spacing: 0px; -webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px; text-decoration: none;"
class="">Dear all,<br class="">
I am trying to perform an optic calculation with hybrid
(HSE) functional. The problem I face is that I
systematically end up with Im(eps)= 0. and Re(eps)=1.0
irrespective of the energy.<br class="">
The plasma frequencies w_p_xx and w_p_zz are both Nan.<br
class="">
I proceed this way:<br class="">
1) Run a SCF calculations with 12x12x12 k-points grid
(1728 fbz k-points, 163 ibz k-points):<br class="">
run_lapw -p -hf -newklist -mode1 -i 1 -NI<br class="">
The run is exceeding the queue limit of 24h so I proceed
step by step (1step=13h on 288 cores)<br class="">
2) Run the optic calculations sequence:<br class="">
x lapw1 -p<br class="">
x lapw2 -fermi -hf -p<br class="">
x optic -hf -p<br class="">
x joint -hf<br class="">
x kram<br class="">
Is there anything wrong in the procedure?<br class="">
I can provide input/output files if necessary.<br
class="">
Thank you for your help,<br class="">
Pascal<br class="">
Pascal Boulet<br class="">
—<br class="">
/Professor in computational materials chemistry -
DEPARTMENT OF CHEMISTRY/<br class="">
University of Aix-Marseille - Avenue Escadrille
Normandie Niemen - F-13013 Marseille - FRANCE<br
class="">
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br
class="">
Email :<span class="Apple-converted-space"> </span><a
href="mailto:pascal.boulet@univ-amu.fr" class=""
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<span style="caret-color: rgb(0, 0, 0); font-family:
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!important;" class="">--------------------------------------------------------------------------</span><br
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!important;" class="">Peter BLAHA, Inst.f. Materials
Chemistry, TU Vienna, A-1060 Vienna</span><br
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0px; text-transform: none; white-space: normal;
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text-decoration: none; float: none; display: inline
!important;" class="">Phone: +43-1-58801-165300
FAX: +43-1-58801-165982</span><br
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!important;" class="">Email:<span
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font-weight: normal; letter-spacing: normal; orphans:
auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: auto;
word-spacing: 0px; -webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px;" class=""
moz-do-not-send="true">blaha@theochem.tuwien.ac.at</a><span
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class=""><span
class="Apple-converted-space"> </span> WIEN2k:<span
class="Apple-converted-space"> </span></span><a
href="http://www.wien2k.at/" style="font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px;" class=""
moz-do-not-send="true">http://www.wien2k.at</a><br
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class="">WWW: </span><a
href="http://www.imc.tuwien.ac.at/" style="font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px;" class=""
moz-do-not-send="true">http://www.imc.tuwien.ac.at</a><br
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; float: none; display: inline
!important;" class="">-------------------------------------------------------------------------</span><br
style="caret-color: rgb(0, 0, 0); font-family:
Baskerville; font-size: 18px; font-style: normal;
font-variant-caps: normal; font-weight: normal;
letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;" class="">
</div>
</blockquote>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:DC8C7E54-96E0-4CD6-A8F2-03B23D67B7B7@univ-amu.fr">
</blockquote>
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