<div dir="ltr">Dear Prof. Blaha,<div><br></div><div> I have optimized the structure by the following methods;</div><div>(1) runsp_lapw -dm -orb -fc 1.0 -ec 0.0001 -min</div><div>(2) Taking the optimized structure from the previous run, I have started force minimization by min-j" runsp_lapw ......</div><div>(3) I have copied the final structure as has been obtained in the force minimization & take it to a different directory for simulating the energy of the compound.</div><div>(4) By taking the force minimized structure I have run runsp_lapw -dm -orb -fc 1.0 -ec 0.0001 -cc 0.0001</div><div><br></div><div>Please suggest to me if I am doing something wrong.</div><div><br></div><div>warm regards,</div><div><br></div><div> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 19 Jul 2021 at 14:47, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">> I am working on a frustrated AFM ordering in which <br>
> both the atom with spin up & spin down remains at the octahedral site. I <br>
> have simulated the same structure with U=4 eV & which works well. <br>
> However, when I shifted to U=6 eV the structure showed AFM during <br>
> structure optimization while the magnetic moment didn't cancel when I go <br>
> for an SCF with the optimized structure.<br>
<br>
When you do "structure optimization (whatever you actually mean by that <br>
... ?)" you actually do for sure a scf calculation also for the <br>
optimized structure. So it seems to work....<br>
<br>
You did not explain what you have done at: "I go for an SCF with the <br>
optimized structure".<br>
Apparently here you have done something which breaks AFM (it is easy to <br>
get some arbitrary magnetic state in DFT+U when one is not careful with <br>
dmat* or vorb* files)..<br>
<br>
<br>
<br>
> <br>
> with regards,<br>
> <br>
> On Mon, 19 Jul 2021 at 14:32, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a> <br>
> <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>> wrote:<br>
> <br>
> Without the struct nobody can do more than guess.<br>
> <br>
> My guess. In spinel you have any octahedral & tetrahedral sites. You<br>
> put one spin (Up) on octahedral sites, and the other (Dn) on<br>
> tetrahedral. This won't work.<br>
> <br>
> _____<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought", Albert Szent-Györgyi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> <br>
> On Mon, Jul 19, 2021, 03:23 shamik chakrabarti<br>
> <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
> <br>
> Dear Wien2k users,<br>
> <br>
> I was running AFM calculation of a spinel<br>
> compound by flipping the spin in case.inst & by running spin<br>
> polarize calculation. During structure optimization, the AFM<br>
> structure appears well with zero moments per unit cell. However,<br>
> when I have started an SCF by taking the optimized structure the<br>
> calculation converges in 50 iterations with a moment ~ 8 muB/per<br>
> unit cell. Also, the atoms which are connected with AFM ordering<br>
> do not show equal moments with opposite directions. The<br>
> moment of an atom is 2.7muB while the atom connected with AFM<br>
> ordering showed a moment of -0.77 muB.<br>
> <br>
> The convergence criteria was set as: -ec 0.0001, -cc 0.0001, fc<br>
> 1.0 & the calculation converges in 50 iterations.<br>
> <br>
> I have set 14 k-points for 56 atomic cells & also using GGA+U<br>
> with U=6 eV for the TM atom.<br>
> <br>
> Any response in this regard will be helpful for us.<br>
> <br>
> Thanks in advance,<br>
> <br>
> with regards,<br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
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> <br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
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<br>
-- <br>
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>