<html><head></head><body><div class="ydp6d6f1553yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div></div>
<div><br></div><div dir="ltr" data-setdir="false">thank you Pietro for your kind response , this answer really helped me <br></div>
</div><div id="yahoo_quoted_3609338998" class="yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div>
On Thursday, 15 September, 2022 at 01:20:51 pm IST, Pietro Bonfa' <pietro.bonfa@unipr.it> wrote:
</div>
<div><br></div>
<div><br></div>
<div><div dir="ltr">Dear Naval Singh,<br></div><div dir="ltr"><br></div><div dir="ltr">a structural relaxation with and without magnetic order generally leads<br></div><div dir="ltr">to different final structures.<br></div><div dir="ltr"><br></div><div dir="ltr">There can be many reasons for this. One of them is that the magnetic<br></div><div dir="ltr">order may break some lattice symmetries. For example, if you relax<br></div><div dir="ltr">LaFeAsO imposing the known ground state magnetic order, you obtain an<br></div><div dir="ltr">orthorhombic cell, which is not realized if you consider the<br></div><div dir="ltr">non-magnetic solution. Moreover, different magnetic states may result in<br></div><div dir="ltr">different band structures and possibly the opening of gaps.<br></div><div dir="ltr"><br></div><div dir="ltr">Obviously, much more could be said, but these two reason should be<br></div><div dir="ltr">enough to show that, if the ground state magnetic order is what you're<br></div><div dir="ltr">trying to describe, relaxing the structure with spin polarization is better.<br></div><div dir="ltr"><br></div><div dir="ltr">All the best,<br></div><div dir="ltr">Pietro<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">On 9/14/22 16:17, naval singh via users wrote:<br></div><div dir="ltr">> Dear all,<br></div><div dir="ltr">> i am new to quantum espresso and i have doubt regarding spin polarise<br></div><div dir="ltr">> calculations<br></div><div dir="ltr">> during structure relaxation do we need to specify the spin polarisation<br></div><div dir="ltr">> or we have to calculate it explicitly using scf run after getting<br></div><div dir="ltr">> relaxed geometry.<br></div><div dir="ltr">><br></div><div dir="ltr">> _______________________________________________<br></div><div dir="ltr">> The Quantum ESPRESSO community stands by the Ukrainian<br></div><div dir="ltr">> people and expresses its concerns about the devastating<br></div><div dir="ltr">> effects that the Russian military offensive has on their<br></div><div dir="ltr">> country and on the free and peaceful scientific, cultural,<br></div><div dir="ltr">> and economic cooperation amongst peoples<br></div><div dir="ltr">> _______________________________________________<br></div><div dir="ltr">> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br></div><div dir="ltr">> users mailing list <a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br></div><div dir="ltr">> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Firma il tuo 5xmille all’Università di Parma, aiutaci a essere sempre più accoglienti e inclusivi verso le nostre studentesse e i nostri studenti - Indica 00308780345 nella tua denuncia dei redditi.<br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">The Quantum ESPRESSO community stands by the Ukrainian<br></div><div dir="ltr">people and expresses its concerns about the devastating<br></div><div dir="ltr">effects that the Russian military offensive has on their<br></div><div dir="ltr">country and on the free and peaceful scientific, cultural,<br></div><div dir="ltr">and economic cooperation amongst peoples<br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br></div><div dir="ltr">users mailing list <a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br></div><div dir="ltr"><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div>
</div>
</div></body></html>