<html><head></head><body><div class="ydpabd00041yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div></div>
<div dir="ltr" data-setdir="false">Dear Guido</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Thank you for your valuable comment. I tried your advises and could get the system get converged in the x direction magnetization with following options. <br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div>&SYSTEM<br> nat = 6,<br> ntyp = 2,<br> degauss = 0.12,<br> ibrav = 0,<br> ecutwfc = 140,<br> nbnd=50,<br> occupations = 'smearing',<br> smearing = 'mp',<br> starting_magnetization(1)=0.1,<br> starting_magnetization(2)=0.0,<br> constrained_magnetization= 'atomic',<br> angle1=90,<br> angle2=0,<br> noncolin= .true.<br> lspinorb= .true.<br> /<br><br></div><div><br></div><div dir="ltr" data-setdir="false">However I have got to know from previous pw_forum's posts that with such a constrained calculation, the constrained energy in the convergence needs to be very close to zero. But in my case it is not. (last iteration in the vc-relaxed run copied below)<br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div> total magnetization = 5.77 0.00 0.00 Bohr mag/cell<br> absolute magnetization = 5.86 Bohr mag/cell<br> lambda = 1.00 Ry<br><br> iteration # 24 ecut= 140.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 1.00E-13, avg # of iterations = 2.1<br><div> constraint energy (Ryd) = 11.31368053</div><div><br></div><div><br></div><div dir="ltr" data-setdir="false">Can you/someone else please let me know whether I can go forward with this configuration or it needs to change. <br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I do not have any idea what to do to reduce constrained energy in this system, please advice me.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Thank you</div><div dir="ltr" data-setdir="false">David</div><div dir="ltr" data-setdir="false"> PhD student <br></div><div dir="ltr" data-setdir="false">Okayama University<br></div><br></div><div><br></div></div></div><div><br></div>
</div><div id="yahoo_quoted_3860497518" class="yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div>
On Saturday, November 2, 2019, 6:23:28 a.m. CST, Guido Menichetti <menichetti.guido@gmail.com> wrote:
</div>
<div><br></div>
<div><br></div>
<div><div id="yiv2598317938"><div><div dir="ltr"><div>Dear Kostov</div><div><br clear="none"></div><div>First of all, please add your signature (affiliation/university/position)</div><div><br clear="none"></div><div>About the difference between SP and SOC calculation:</div><div>The
magnetism in SOC calculation in non-collinear so if you give to the
code just the magnitude of the magnetic moments it could not be enough
to reach the right/desired magnetic configuration. If you look for a
specific magnetic configuration you could also try the "constrained
magnetization".<br clear="none"></div><div>Try to add a guess on the starting angles (of the magnetic moments)</div><div><br clear="none"></div><div>About the vc-relax: It could happen if the relaxed structure is far from the starting one. <br clear="none"></div><div>Are you in the same magnetic configuration?</div><div>Try the relaxation again.</div><div><br clear="none"></div><div>HTH</div><div>Best</div><div>G.</div></div><br clear="none"><div class="yiv2598317938gmail_quote"><div class="yiv2598317938gmail_attr" dir="ltr">Il giorno sab 2 nov 2019 alle ore 03:31 David Kostov <<a rel="nofollow" shape="rect" ymailto="mailto:dkca@yahoo.com" target="_blank" href="mailto:dkca@yahoo.com">dkca@yahoo.com</a>> ha scritto:<br clear="none"></div><blockquote class="yiv2598317938gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;"><div class="yiv2598317938yqt0122462172" id="yiv2598317938yqt94595"><div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div></div>
<div dir="ltr">I am still waiting for a reply for this issue. Thank you in advance.</div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div><br clear="none"></div>
</div><div id="yiv2598317938gmail-m_-1620319439779243689ydpe8653bbbyahoo_quoted_2818223380">
<div style="">
<div>----- Forwarded Message -----</div>
<div><b>From:</b> David Kostov <<a rel="nofollow" shape="rect">dkca@yahoo.com</a>></div><div><b>To:</b> Quantum ESPRESSO Users Forum <<a rel="nofollow" shape="rect">users@lists.quantum-espresso.org</a>></div><div><b>Sent:</b> Wednesday, October 30, 2019, 2:43:25 p.m. CST</div><div><b>Subject:</b> Problem with SOC</div><div><br clear="none"></div>
<div><div id="yiv2598317938gmail-m_-1620319439779243689ydpe8653bbbyiv8799106476"><div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr">Dear QE community</div><div dir="ltr"><br clear="none"></div><div dir="ltr">I want to study my FM system with and without SOC included. Thus I tried geometry optimization, vc-relax, for the two cases.</div><div dir="ltr"><br clear="none"></div><div dir="ltr">In the FM without SOC, I got the following magnetization. In my system, there are two magnetic atoms. So I think one atom will have 6.48/2= 3.24 Bohr mag/cell.</div><div dir="ltr"><br clear="none"></div><div dir="ltr"><div> total magnetization = 6.37 Bohr mag/cell<br clear="none"><div> absolute magnetization = 6.48 Bohr mag/cell</div><div><br clear="none"></div><div><br clear="none"></div><div dir="ltr">However, in the FM+SOC, the magnetization results for the final structure in the vc-relax process is zero. <br clear="none"></div><div dir="ltr"><div><div><br clear="none"></div><div>total magnetization = -0.00 -0.00 0.00 Bohr mag/cell</div><div>absolute magnetization = 0.00 Bohr mag/cell</div><div><br clear="none"></div><div><br clear="none"></div><div dir="ltr">I am little bit not clear with this situation. Can someone please clarify me what this results tells me in the FM+SOC case ? (is this converging to a NM case? I mean since absolute mag=0?)</div><div dir="ltr"><br clear="none"></div><div dir="ltr">But in the input script, I defined in a way the system is FM.</div><div dir="ltr"><br clear="none"></div><div dir="ltr">input in the FM+SOC</div><div dir="ltr">.................................</div><div dir="ltr"><br clear="none"></div><div dir="ltr"><div> &SYSTEM<br clear="none"> nat = 6,<br clear="none"> ntyp = 2,<br clear="none"> degauss = 0.12,<br clear="none"> ibrav = 0,<br clear="none"> ecutwfc = 140,<br clear="none"> nbnd=50,<br clear="none"> occupations = 'smearing',<br clear="none"> smearing = 'mp',<br clear="none"> starting_magnetization(1)=0.1,<br clear="none"> starting_magnetization(2)=0.0,<br clear="none"> noncolin= .true.<br clear="none"> lspinorb= .true.</div><div>............................................................................................</div><div><br clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><div dir="ltr">The other problem I am facing is when I check the scf calculation with the converged final lattice and atomic coordinates (of course with the same input SYSTEM data above), the pressure is very high at the end, around 40GPa. I m not sure what is wrong with the calculation.</div><div dir="ltr"><br clear="none"></div><div dir="ltr">Thank you in advance</div><div dir="ltr"><br clear="none"></div><div dir="ltr">D.<br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div></div><br clear="none"></div><div><br clear="none"></div></div></div><div><br clear="none"></div></div></div></div></div></div>
</div>
</div></div></div>_______________________________________________<br clear="none">
Quantum ESPRESSO is supported by MaX (<a rel="nofollow" shape="rect">www.max-centre.eu/quantum-espresso</a>)<br clear="none">
users mailing list <a rel="nofollow" shape="rect">users@lists.quantum-espresso.org</a><br clear="none">
<a rel="nofollow" shape="rect">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br clear="none">-- <br clear="none"><div class="yiv2598317938gmail_signature" dir="ltr"><div dir="ltr"><div><div dir="ltr"><span></span><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri, Arial, Helvetica, sans-serif;">
<div>***************************************<br clear="none">
<div><br clear="none">Guido Menichetti<br clear="none">Post-Doc researcher in Condensed matter physics<br clear="none">Istituto Italiano di Tecnologia<br clear="none">Theory and technology of 2D materials<br clear="none">Address: Via Morego, 30, 16163 Genova<br clear="none">Email: <span><a rel="nofollow" shape="rect" ymailto="mailto:guido.menichetti@iit.it" target="_blank" href="mailto:guido.menichetti@iit.it">guido.menichetti@iit.it</a></span></div><div> <a rel="nofollow" shape="rect" ymailto="mailto:guido.menichetti@df.unipi.it" target="_blank" href="mailto:guido.menichetti@df.unipi.it">guido.menichetti@df.unipi.it</a> <br clear="none"> <a rel="nofollow" shape="rect" ymailto="mailto:menichetti.guido@gmail.com" target="_blank" href="mailto:menichetti.guido@gmail.com">menichetti.guido@gmail.com</a></div><div><br clear="none"></div>****************************************</div>
</div>
</div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><div class="yqt0122462172" id="yqt49407">_______________________________________________<br clear="none">Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)<br clear="none">users mailing list <a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none"><a shape="rect" 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>