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<p><font face="Times New Roman">Did the VASP article use the
pre-compiler flag -DNGXhalf [1], which is used for </font><font
face="Times New Roman"> large supercells and molecules with only
1 k-point (Gamma) and is roughly twice as fast and uses half the
memory [2]? As far as I know, WIEN2k doesn't have a similar
pre-compiler flag to this.</font></p>
<p><font face="Times New Roman">Or did they use Gamma in their VASP
KPOINTS file [3]? The KPOINTS file might be similar to WIEN2k's
case.klist that is created with "x kgen" [4].<br>
</font></p>
[1]
<a class="moz-txt-link-freetext" href="https://cms.mpi.univie.ac.at/vasp/vasp/Pre_compiler_flags_overview_parallel_version_Gamma_point_only_version.html">https://cms.mpi.univie.ac.at/vasp/vasp/Pre_compiler_flags_overview_parallel_version_Gamma_point_only_version.html</a><br>
[2] <a class="moz-txt-link-freetext" href="https://www.nsc.liu.se/~pla/blog/2011/06/28/vaspcompile/">https://www.nsc.liu.se/~pla/blog/2011/06/28/vaspcompile/</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://cms.mpi.univie.ac.at/vasp/vasp/Automatic_k_mesh_generation.html">https://cms.mpi.univie.ac.at/vasp/vasp/Automatic_k_mesh_generation.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01026.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01026.html</a><br>
<br>
<div class="moz-cite-prefix">On 11/2/2017 10:59 AM, Chouaib AHMANI
FERDI wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAHJr6gXaE1t70kykw8ASW_xnqdChEcf3JLQw9foAFxZAA=vuvw@mail.gmail.com">
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<div class="gmail_default" style="font-family:georgia,serif">Greetings
Wien2k users,</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">I
came across an article which is about some first principle
calculations on olivine LiFe2O3 doped with Cr (x=0.03), For
this purpose, they had to construct a supercell 2x2x2, they
ended with 224 atoms in the cell.</div>
<div class="gmail_default" style="font-family:georgia,serif">This
is a passage of the article : </div>
<div class="gmail_default" style="font-family:georgia,serif">
<div class="gmail_default"> "Only one Gamma point sampling in
the first Brillouin zone was used for this large supercell,
which gives approximately the same accuracy in total energy
per atom as the 60 k points sampling for the 28-atom
orthorhombic LiFePO4"</div>
</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">They
used VASP for these calculations.</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">I
hope someone would show me how to perform the one Gamma point
sampling using Wien2k ?</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">Faithfully,</div>
<div><br>
</div>
-- <br>
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<div dir="ltr"><font
style="background-color:rgb(255,255,255)"
face="georgia, serif" color="#0b5394">AHMANI
FERDI Chouaïb</font></div>
<div dir="ltr"><font
style="background-color:rgb(255,255,255)"
face="georgia, serif" color="#0b5394">"Laboratoire
Matériaux Nanomatériaux Nanomagnétisme </font></div>
<div dir="ltr"><font
style="background-color:rgb(255,255,255)"
face="georgia, serif" color="#0b5394"> et
Enseignement des Sciences"<br>
</font></div>
<div dir="ltr"><font
style="background-color:rgb(255,255,255)"
face="georgia, serif" color="#0b5394">Ecole
Normale Supérieure</font></div>
<div dir="ltr"><span
style="background-color:rgb(255,255,255)"><font
color="#0b5394"><font face="georgia,
serif">Université Mohammed V, </font><span
style="font-family:georgia,serif;font-size:12.8px">Rabat. </span></font></span></div>
<div dir="ltr">
<div><span
style="background-color:rgb(255,255,255)"><font
color="#0b5394"><font face="georgia,
serif">Tel : </font><font
face="trebuchet ms, sans-serif">+212
6 94 59 57 60</font></font></span></div>
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