<div dir="ltr"><div dir="ltr"><div>Dear Stefano and dear experts,<br></div><div><br></div>I was wondering if there is a way in Quantum Espresso to calculate the sum of one-particle energy for <br></div><div dir="ltr">the occupied states at the fixed ground state potential (as with lforcet=true) <br></div><div dir="ltr">with an arbitrary (but small) rotation of the magnetic sites. <br></div><div><br></div><div>Thank you,</div><div>Regards,</div><div>Guido<br></div><div dir="ltr"><div><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr">Il giorno ven 4 gen 2019 alle ore 19:33 Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p><tt>The way I understand the documentation is that if you want to
start a non collinear magnetic calculation from the result of a
collinear one you can use the angles defining the magnetic
orientation of the first atomic species (that has no meaning in
the collinear case) to rotate the direction of the collinear
magnetization (conventionally along z) in the desired direction.
This applies to the whole space and is just the starting guess.
The subsequent self-consistency will modify it as required by
the non collinear energy minimization, but the closer you start
to the right orientation the better it should be.</tt></p>
<p><tt>stefano <br>
</tt></p>
<p><tt><br>
</tt></p>
<p><tt></tt>On 03/01/19 11:33, Guido Menichetti wrote:<br>
</p>
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<div>Dear experts and developers,</div>
<div><br>
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<div>I am trying to use 'lforcet' flag. <br>
</div>
<div>The documentation says that this flag works</div>
<div>only for the rotation of the spin of the atomic type 1:</div>
<div><br>
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<pre>"[...] direction described by <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#angle1" target="_blank">angle1</a> and <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#angle2" target="_blank">angle2</a> variables for <u><b>atomic type 1"
</b></u></pre>
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<div>I was wondering if it works also if I rotate more than 1
atom/<span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-">atomic species <span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-">at the same time.</span></span></span></span></div>
<div><span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-"><span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-"><br>
</span></span></span></span></div>
<div><span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-"><span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-">Thank you for all your work,</span></span></span></span></div>
<div><span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-"><span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-">Kind Regards<br>
</span></span></span></span></div>
<div><span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-"><span class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-tlid-translation m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-translation"><span title="" class="m_-1095494501720038194m_-8767532140649339355m_8609148031817342956gmail-m_-8964741659853571212gmail-">G.<br>
</span></span></span></span></div>
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<div>***************************************<br>
Guido Menichetti<br>
Post-Doc researcher in Solid
State Physics<br>
Istituto Italiano di Tecnologia<br>
Graphene Labs: Theory and
technology of 2D materials</div>
<div>Address: Via Morego, 30,
16163 Genova<br>
Email: <a href="mailto:guido.menichetti@iit.it" target="_blank">guido.menichetti@iit.it</a>
<br>
<a href="mailto:guido.menichetti@df.unipi.it" target="_blank">guido.menichetti@df.unipi.it</a>
<br>
<a href="mailto:menichetti.guido@gmail.com" target="_blank">menichetti.guido@gmail.com</a><br>
****************************************</div>
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