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<p>Dear Naga, <br /><br />1. The starting magnetization result is weird. <br />There are apparently a few areas/centers of magnetization, summing up to 2.77 absolute magnetization.<br />Some of them are up, and some of them are down, hence the total magnetization (spin up minus spin down) is 0.3.<br /><br />Plot the magnetization to see what happens, while atomic magnetizations can be found in the output file, after the SCF steps.<br />Same goes for the other results. Without the magnetization plot, you cannot know if it is localized where it should be. <br /><br />I assume that there is only one Co atom in the system, and the magnetization should be localized there. <br />In the starting magnetization result, it is not. <br /><br />2. The triplet state has a lower energy, so yes, it looks more stable. Is it also more stable in the experimental data?<br /><br />3. I'd say, the better approach is the one giving you a reasonable result.<br />The tot_magnetization calculations are stable in a sense that they are likely to converge with the desired magnetization.<br />The starting_magnetization are less stable from my experience: low-spin states can converge from high-spin starting_magnetization. <br /><br />Best regards.<br />Andrii Shyichuk<br /><br />W dniu 2020-10-21 09:52, samala nagaprasad reddy napisał:</p>
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<div>Hello QE experts,</div>
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<div>I am trying spin polarized DFT studies of Co-corrole complex using QE (using just gamma point and large box size to avoid interactions), I am relaxing the structure using nspin = 2 and starting_magnetization(6) = 1.0, as initial guess of Co atom. At the end of relaxation I have observed the below</div>
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<div>total magnetization = 0.31 Bohr mag/cell<br />absolute magnetization = 2.77 Bohr mag/cell</div>
<div>and Final energy = -1144.9536036757 Ry</div>
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<div>When I minimize the structure in singlet and triplet states by fixing the total magnetization (non spin polarized gives singlet state, and used tot_magnetization = 2 for triplet). The relaxed energies are</div>
<div> Final energy = -1144.9318071744 Ry (singlet)</div>
<div> Final energy = -1144.9537812641 Ry (triplet)</div>
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<div>Regarding this I have few queries</div>
<div>1) what is the spin state of the relaxed complex with starting_magnetization(6) = 1.0 (singlet/triplet or any other)? It seems the electronic spin state is singlet bec the total magnetization is 0.31 and is close to 0.</div>
<div>2) In the spin restricted calculations, the triplet state is more stable than the singlet and how can we understand it from the above?</div>
<div>3) which approach is better (whether the guess starting_magnetization or by fixing the total magnetization)?</div>
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<div>Thanks in advance</div>
<div>Naga</div>
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