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<div dir="ltr" data-setdir="false">I am still waiting for a reply for this issue. Thank you in advance.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div><br></div>
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<div><b>From:</b> David Kostov <dkca@yahoo.com></div><div><b>To:</b> Quantum ESPRESSO Users Forum <users@lists.quantum-espresso.org></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></div>
<div><div id="ydpe8653bbbyiv8799106476"><div><div class="ydpe8653bbbyiv8799106476yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr">Dear QE community</div><div dir="ltr"><br></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></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></div><div dir="ltr"><div> total magnetization = 6.37 Bohr mag/cell<br><div> absolute magnetization = 6.48 Bohr mag/cell</div><div><br></div><div><br></div><div dir="ltr">However, in the FM+SOC, the magnetization results for the final structure in the vc-relax process is zero. <br></div><div dir="ltr"><div><div><br></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></div><div><br></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></div><div dir="ltr">But in the input script, I defined in a way the system is FM.</div><div dir="ltr"><br></div><div dir="ltr">input in the FM+SOC</div><div dir="ltr">.................................</div><div dir="ltr"><br></div><div dir="ltr"><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> noncolin= .true.<br> lspinorb= .true.</div><div>............................................................................................</div><div><br></div><div><br></div><div><br></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></div><div dir="ltr">Thank you in advance</div><div dir="ltr"><br></div><div dir="ltr">D.<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div></div><br></div><div><br></div></div></div><div><br></div></div></div></div></div></div>
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