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<p>suppose your Hubbard atom of type 1 is an Fe ( U on 3d
orbitals)..., then</p>
<p>starting_ns_eigenvalue(3,1,1)=1.0 overwrites the third
eigenvalue of the occupations with spin=1 (up) to 1.0</p>
<p>starting_ns_eigenvalue(4,1,1)=0.3 overwrites the forth eigenvalue
of the occupations with spin=1 (up) to 0.3</p>
<p>starting_ns_eigenvalue(5,2,1)=0.0 overwrites the fifth eigenvalue
of the occupations with spin=2 (dw) to 0.0</p>
<p>the other elements are left unchanged.</p>
<p>In general at the first iteration the code computes the
occupation matrix ns, diagonalizes it, overwrites the eigenvalues
if required in input and then calculates the output ns matrix from
the (overwritten) eigenvalue decomposition.</p>
<p>if you specify more starting_ns_eigenvalue lines for a given
atomic type the code will apply all of them independently<br>
</p>
<p>stefano<br>
</p>
<p>On 11/08/22 21:00, Mahmoud Payami Shabestari via users wrote:<br>
</p>
<blockquote type="cite" cite="mid:WC20220811190034.640C2C@aeoi.org.ir">
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">Dear QE-7.1 Developers,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">Hi. I would like to use the
starting_ns_eigenvalue()=1.0 for two different localized
orbitals of the same atom. I do not have problem in the HUBBARD
card, but I do not know how to use starting_ns_eigenvalue()=1.0
for different orbital angular momenta of the same atom.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">Any comments is highly
appreciated.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">Best regards,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;">Mahmoud Payami</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0,
0); font-weight: 400; font-style: normal; background: rgba(0, 0,
0, 0) none repeat scroll 0% 0%;"> </div>
<div id="signature" style="font-size: 16px; font-family: Tahoma;
color: rgb(0, 0, 0); font-weight: 400; font-style: normal;
background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size:
16px; font-weight: 400; font-style: normal;">---------------------------------------</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size:
16px; font-weight: 400; font-style: normal;">Mahmoud Payami</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size:
16px; font-weight: 400; font-style: normal;">NSTRI, AEOI,
Tehran, Iran</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size:
16px; font-weight: 400; font-style: normal;"> </div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size:
16px; font-weight: 400; font-style: normal;">Email:
<a class="moz-txt-link-abbreviated" href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a></div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size:
16px; font-weight: 400; font-style: normal;">Phone: +98 (0)21
82066504</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size:
16px; font-weight: 400; font-style: normal;">--------------------------------------------------------</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size:
16px; font-weight: 400; font-style: normal;"> </div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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