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<p>In addition to what L. Marks has already said:<br>
</p>
<p>A unit cell with 216 atoms should be run in mpi parallel mode.
You won't have too many k-points probably, in particularly when
doing position optimization.<br>
</p>
<p>About OMP Laurence Marks has already answered. The Intel mkl does
not scale to higher OMP numbers. But: Test it out yourself. Set
OMP_NUM_TREADS to 1 and run one iteration. Check the dayfile how
long it takes. Set it to 2,4,8,16 and check the timing .... You
should see that lapw0 will benefit when you set it to 64 (for your
216 atom cell), but unfortunately not much speedup in lapw1/2
anymore.<br>
</p>
<p>Update of WIEN2k: You should install wien2k into a new directory,
thus you do not destroy the old installation. In addition, there
is a "copy" function in siteconfig which would copy the old
settings to the new installation. It is briefly described on the
download page .and in the (new !) usersguide as well as in the
"update" site of wien2k.</p>
<p>Updating is strongly recommended since the new init_lapw has some
automatic precision settings and you won't run your supercell with
1000 k-points .....<br>
</p>
<p>Volume optimization for high vacancy concentration is ok. What
you read in the UG concerns the stress tensor, which is only NREL.</p>
<p>Hf-4f: No, these are core/semicore states. You don't need
onsite-hybrid or LDA+U. However, depending on your RMTs you may be
able to put them into the core by specifying a charge criterium
instead of an energy (like init -ecut 0.999)<br>
</p>
<p><br>
</p>
<o:p> </o:p>
<blockquote type="cite"
cite="mid:VI1PR0701MB230453C305FFB8AA3E77458AAB5BA@VI1PR0701MB2304.eurprd07.prod.outlook.com">
<div class="WordSection1">
<p class="MsoNormal">I have some general queries and it would be
great if you can kindly provide me your feedback.
<o:p></o:p></p>
<p class="MsoNormal"><br>
<br>
<o:p></o:p></p>
<ol style="margin-top:0in" type="1" start="1">
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo1">I have 64
CPU (32 x 2) and more than 9 TB space and the system is
dedicated entirely to do simulations on DFT. I was thinking
to set the OMP_NUM_THREADS at 40 or 50 (even higher) to use
the maximum potential of the computer. But in the guidebook,
it is recommended that I do not set it higher than 8. May I
please the reason for this recommendation?<br>
<br>
<o:p></o:p></li>
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo1">Is there a
code to run_lapw continuously till it reaches the
convergence and not start it again after 40 cycles?<br>
<br>
<o:p></o:p></li>
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo1">If I do a
volume optimization for a single unit cell and then I create
a supercell of the optimized structure. Does the supercell
remains in optimized volume condition? Or it is recommended
that I do a volume optimization for the supercell as well.
Further is WIEN2k a reliable platform for volume
optimization of HfO as in the guidebook on page 87 it
mentions “The accuracy is thus limited to first and second
row elements (maybe early 3d elements) and in particular for
the 5d series and above, large errors may occur due to the
neglect of (scalar-) relativistic corrections.”<br>
<br>
<o:p></o:p></li>
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo1">Lastly, as
it says on the website that it is highly recommended to
update the WIEN2K version, I am unable to find the manual
where I can follow the instructions to update the version.
As I have not done any installation of WIEN2K (my past
colleague installed the present version), I am worried that
while upgrading I may commit some mistake. A guideline on
updating would have been very helpful.<o:p></o:p></li>
</ol>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN">Looking forward to your kind feedback.
<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN">Thank you in advance.
<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:1.0pt;font-family:"Calibri
Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<br>
<br>
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<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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