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<p>Hello again,</p>
<p>I've tried (with success) to achieve goal using nspin=2 with
combined with total_magnetization=2, yet the second approach using
occupations='from_input' and OCCUPATIONS card is still without
success. <br>
</p>
<p>I clearly understand wrong this card, I was using this (for
hydrogene molecule): <br>
</p>
OCCUPATIONS
<br>
1<br>
0<br>
1<br>
0<br>
----------------------<br>
OCCUPATIONS
<br>
2 <br>
----------------------<br>
OCCUPATIONS
<br>
2<br>
0<br>
----------------------<br>
OCCUPATIONS
<br>
1 1<br>
----------------------<br>
<br>
<p>...and few more. The documentation is not <span id="result_box"
class="short_text" lang="en"><span class="">excessively</span></span>
helpful but if I understand the scheme in OCCUPATIONS card is: <br>
</p>
OCCUPATIONS<br>
x x x x <-number of UP spins in 1s 2s 2p 3s respectively
(for example for first (eg. sodium) atom)<br>
y y y y <-number of DOWN spins in 1s 2s 2p 3s
respectively (for first atom)<br>
z z z z <-number of UP spins in second atom etc.. <br>
<br>
but always I got: "strange occupations: number of electrons from
occupations is wrong." <br>
<br>
What is the correct input for OCCUPATIONS card for two hydriogene
atoms? <br>
Konrad<br>
<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">W dniu 12.06.2018 o 21:46, Lorenzo
Paulatto pisze:<br>
</div>
<blockquote type="cite"
cite="mid:170fc806-e149-50d9-c192-eb1061d7256f@gmail.com">
<br>
On 06/12/2018 06:09 PM, Konrad Gruszka wrote:
<br>
<blockquote type="cite">
<br>
OCCUPATIONS
<br>
1
<br>
1
<br>
<br>
nspin=2; and tot_magnetization=2
<br>
<br>
Are those two inputs equivalent? </blockquote>
<br>
No, the first one means "one electron in the first band spin up
and one in the first ban spin down", which means no magnetization,
or tot_magnetization=0.
<br>
<br>
Also note that you need to specify nspin=2 in both cases. Also, in
the first case, setting nspin=1 would have exactly the same effect
(for cheaper, not that it matters in H2 molecule) as the
occupations are the same for both spin polarizations.
<br>
<br>
<blockquote type="cite">Also, will this give proper results when
including spin-orbit with full relativistic pseudopotential or
do I need to do it another way?
<br>
</blockquote>
<br>
I'm not sure if occupations="from_input" works with non-colinear
magnetization. I'm quite sure that tot_magnetization does NOT,
instead you have to use fixed_magnetization="total" and set the
tot_magnetization vector. This method is powerful, a bit
complicated, but quite well documented.
<br>
<br>
<br>
<br>
</blockquote>
<br>
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