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<div class="moz-cite-prefix"><font color="#000099">I don't know everything
about DFT+U+SO calculations, but I will try to answer your
questions. See below.</font><br>
<br>
</div>
<blockquote
cite="mid:CA+9d70UEkXTNKtKM74xcbtrjE9hyvGGW5i5naE-K56nJYAqOTw@mail.gmail.com"
type="cite">
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<div>Dear users I am intended to perform FM+U+SOC calculation
for Ca2CoSiO7. The step that I understood to perform for such
calculations are:</div>
<div>1. run simple SCF with LDA using spin polarized
calculations</div>
<div>2. save and run <span style="color:rgb(0,0,0);font-family:courier,'courier new',monospace;font-size:14px;line-height:19.6000003814697px;white-space:pre-wrap">initso_lapw </span></div>
<div>it asks about magnetization direction, Emax value, add RLO
for NONE/ ALL/ CHOOSE elements, spin-polarized case, selection
of new structure for SO, Number of kpoints.</div>
<div>3. Import .inorb and .indm from SRC_templates for LDA+U
calculation and edit them by requirement.</div>
<div>4. Finally use command runsp_lapw -p -so -orb -cc 0.0001
-ec 0.0001 -NI.</div>
<div><br>
</div>
<div>My queries are:</div>
<div>a. Is it the right approach for the mentioned calculation?</div>
</div>
</blockquote>
<br>
<font color="#000099">Yes, the approach that you mentioned above
looks fine.</font><br>
<br>
<blockquote
cite="mid:CA+9d70UEkXTNKtKM74xcbtrjE9hyvGGW5i5naE-K56nJYAqOTw@mail.gmail.com"
type="cite">
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<div>b. In second step, can we change magnetization direction?</div>
</div>
</blockquote>
<br>
<font color="#000099">If step 1 came before it, then you can 'set'
the magnetization direction in step 2. If you just completed step
4 and are going to back to step 2, I think you need to do a save
then a restore (i.e., restore_lapw) of the step 1 calculation
before you should 'change' the magnetization direction using
initso_lapw.</font><br>
<br>
<blockquote
cite="mid:CA+9d70UEkXTNKtKM74xcbtrjE9hyvGGW5i5naE-K56nJYAqOTw@mail.gmail.com"
type="cite">
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<div> how much Emax should be increased (default value is 5 Ry)?
</div>
</div>
</blockquote>
<br>
<font color="#000099">You should be able to increase it until the
output parameter you are interested in has converged (i.e., do a
convergence test with Emax) [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02113.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02113.html</a>
]. </font><br>
<br>
<blockquote
cite="mid:CA+9d70UEkXTNKtKM74xcbtrjE9hyvGGW5i5naE-K56nJYAqOTw@mail.gmail.com"
type="cite">
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<div>Which option is correct for adding RLO?</div>
</div>
</blockquote>
<br>
<font color="#000099">If you don't know when to add them, enter N
for NONE for RLO:</font><br>
<font color="#000099"><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08381.html">https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08381.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05958.html">https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05958.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11478.html">https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11478.html</a></font><br>
<br>
<font color="#000099">As it says in the Wien2k 14.2 usersguide on
page 120 [ <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>
], RLOs are used for elements with semicore p-states:<br>
<br>
<i>We also provide an additional basisfunction, namely a
”relativistic-LO” (RLO) with a</i><i><br>
</i><i>p1/2 radial wavefunction, which improves the basis and
removes to a large degree the dependency</i><i><br>
</i><i>of the results on EMAX and RMT (see Kuneˇs et al. 2001). It
is particular </i><b><i>helpfull for heavier atoms</i></b><b><i><br>
</i></b><b><i>with semicore p-states</i></b><i>, but it must not
be used for EFG calculations.</i><br>
<br>
Ca, Co, Si, and O should be relatively 'light' elements in the
periodic table [
<a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Chemical_element#Atomic_numbers">https://en.wikipedia.org/wiki/Chemical_element#Atomic_numbers</a> ].<br>
<br>
</font>
<blockquote
cite="mid:CA+9d70UEkXTNKtKM74xcbtrjE9hyvGGW5i5naE-K56nJYAqOTw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div> do we need to increase kpoints (before it was 200 for
simple scf)?</div>
</div>
</blockquote>
<br>
<font color="#000099"><font color="#000099">In the WIEN2k 14.2
usersguide (section 4.5.5 Spin-orbit interaction), it mentions
that SO can reduce the symmetry depending on how the direction
of magnetization is chosen.<br>
<br>
</font>In the "Notes about spin-orbit (pdf)" file
(novak_lecture_on_spinorbit.pdf) at
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/">http://www.wien2k.at/reg_user/textbooks/</a> (section 4.4), it
mentions that the reduction in symmetry has the consequence that
the irreducible wedge of the Brillouin zone must be enlarged. So
generally yes, the number of k-points need to be increased for the
SO calculation. <br>
<br>
How much should you increase the k-points? You should able to
determine how many from a convergence test with k-points [
<a class="moz-txt-link-freetext" href="https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-2-45-S1.pdf">https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-2-45-S1.pdf</a>
]. <br>
</font><br>
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cite="mid:CA+9d70UEkXTNKtKM74xcbtrjE9hyvGGW5i5naE-K56nJYAqOTw@mail.gmail.com"
type="cite">
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<div>c. Is there any way (like in mBJ we run init_mbj_lapw that
imports inm_vresp files and makes changes) to import .inorb
and .indm file by command line?</div>
</div>
</blockquote>
<br>
<font color="#000099">No, I'm not aware of a script like
init_mbj_lapw for SO calculations. <br>
<br>
You could do programming of your own script to cp and/or edit
.inorb and indm files. I put such an example script called
init_orb_lapw on my github page [
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2</a> ] (click
WIEN2k-Patches and Download ZIP). You may try or modify </font><font
color="#000099"><font color="#000099">init_orb_lapw</font> at your
own risk (it should give some automation to what you have
described for step 3).<br>
</font><br>
<blockquote
cite="mid:CA+9d70UEkXTNKtKM74xcbtrjE9hyvGGW5i5naE-K56nJYAqOTw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>d. Is the final command correct?</div>
</div>
</blockquote>
<br>
<font color="#000099">Yes, the step 4 command looks correct.
However, removing the -NI in step 4 might even help you catch a
problem; for example, I think if you forget to do a save_lapw, it
will indicate that the broyd files exist from a previous
calculation and give you a few seconds before it automatically
removes and continues with the new calculation. Whereas with -NI,
it might continue with previous broyd files and possibly crash the
calculation.</font><br>
<br>
<blockquote
cite="mid:CA+9d70UEkXTNKtKM74xcbtrjE9hyvGGW5i5naE-K56nJYAqOTw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div> and if someone wants to use GGA+U then simply it is
required to run simple SCF by GGA and then apply U or any
other method?</div>
</div>
</blockquote>
<br>
<font color="#000099">Yes, you can simply </font><font
color="#000099"><font color="#000099"><font color="#000099">run
the SCF with </font>GGA selected in case.in0</font> and then
apply U. For example, you could probably even do that between
steps 1 and 2:<br>
<br>
1a. save -d LDAwithoutSO<br>
1b. Select GGA in case.in0<br>
1c. runsp_lapw<br>
1d. save -d GGAwithoutSO<br>
1e. Create .inorb and .indm<br>
1f. runsp_lapw -orb<br>
1g. save -d GGAUwithoutSO <br>
1h. Select LDA in case.in0</font><br>
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