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<p>Dear Naga, <br /><br />From your magnetization data I can see that there is a significant spin-down on Co and some significant spin-ups on the other sites. <br />This fact on itself indicates two or more magnetization sites, no matter what the total magnetization says. If you wanted it to be on Co only - well, it is not only there - as there are other sites. <br /><br />Please note that these values correspond to non-overlapping atomic spheres, meaning that actual Co magnetization is (much) higher than the displayed values. <br /><br />As to why in particular does it happen the way it happen - I do not have a precise answer. <br />You may try pseudopotentials with spin-orbit coupling, or an all-electron code, or a molecular code (atomic-orbital based, non-periodic, e.g. Gaussian) just to see if you get the same result. <br /><br />Best regards. <br />Andrii <br /><br />W dniu 2020-10-27 09:38, samala nagaprasad reddy napisał:</p>
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<div>Dear Andrii Shyichuk,</div>
<div>Â </div>
<div>Thank you so much, for your detailed explanation.</div>
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<p>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 /> </p>
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<div>From the starting_magnetization output, the Magnetic moment data is copied here. Atom 24 is Co. </div>
<div>Magnetic moment per site:<br />atom: Â Â 1 Â Â charge: Â Â 0.8381 Â Â magn: Â -0.0072 Â Â constr: Â Â 0.0000<br />atom: Â Â 2 Â Â charge: Â Â 0.7359 Â Â magn: Â -0.0151 Â Â constr: Â Â 0.0000<br />atom: Â Â 3 Â Â charge: Â Â 0.7788 Â Â magn: Â Â 0.0076 Â Â constr: Â Â 0.0000<br />atom: Â Â 4 Â Â charge: Â Â 0.8093 Â Â magn: Â -0.0269 Â Â constr: Â Â 0.0000<br />atom: Â Â 5 Â Â charge: Â Â 0.8320 Â Â magn: Â Â 0.0067 Â Â constr: Â Â 0.0000<br />atom: Â Â 6 Â Â charge: Â Â 0.8322 Â Â magn: Â -0.0195 Â Â constr: Â Â 0.0000<br />atom: Â Â 7 Â Â charge: Â Â 0.7581 Â Â magn: Â -0.0037 Â Â constr: Â Â 0.0000<br />atom: Â Â 8 Â Â charge: Â Â 0.7590 Â Â magn: Â Â 0.0002 Â Â constr: Â Â 0.0000<br />atom: Â Â 9 Â Â charge: Â Â 0.8329 Â Â magn: Â -0.0237 Â Â constr: Â Â 0.0000<br />atom: Â 10 Â Â charge: Â Â 0.8393 Â Â magn: Â Â 0.0090 Â Â constr: Â Â 0.0000<br />atom: Â 11 Â Â charge: Â Â 0.8295 Â Â magn: Â -0.0245 Â Â constr: Â Â 0.0000<br />atom: Â 12 Â Â charge: Â Â 0.7706 Â Â magn: Â Â 0.0020 Â Â constr: Â Â 0.0000<br />atom: Â 13 Â Â charge: Â Â 0.7626 Â Â magn: Â -0.0058 Â Â constr: Â Â 0.0000<br />atom: Â 14 Â Â charge: Â Â 0.8298 Â Â magn: Â -0.0171 Â Â constr: Â Â 0.0000<br />atom: Â 15 Â Â charge: Â Â 0.8408 Â Â magn: Â Â 0.0053 Â Â constr: Â Â 0.0000<br />atom: Â 16 Â Â charge: Â Â 0.8308 Â Â magn: Â -0.0263 Â Â constr: Â Â 0.0000<br />atom: Â 17 Â Â charge: Â Â 0.8158 Â Â magn: Â Â 0.0082 Â Â constr: Â Â 0.0000<br />atom: Â 18 Â Â charge: Â Â 0.8036 Â Â magn: Â -0.0166 Â Â constr: Â Â 0.0000<br />atom: Â 19 Â Â charge: Â Â 0.8416 Â Â magn: Â -0.0047 Â Â constr: Â Â 0.0000<br />atom: Â 20 Â Â charge: Â Â 0.7640 Â Â magn: Â Â 0.0021 Â Â constr: Â Â 0.0000<br />atom: Â 21 Â Â charge: Â Â 1.1987 Â Â magn: Â Â 0.0034 Â Â constr: Â Â 0.0000<br />atom: Â 22 Â Â charge: Â Â 1.1930 Â Â magn: Â Â 0.0031 Â Â constr: Â Â 0.0000<br />atom: Â 23 Â Â charge: Â Â 1.1107 Â Â magn: Â Â 0.0027 Â Â constr: Â Â 0.0000<br />atom: Â 24 Â Â charge: Â 13.1659 Â Â magn: Â -0.2418 Â Â constr: Â Â 0.0000<br />atom: Â 25 Â Â charge: Â Â 0.2760 Â Â magn: Â Â 0.0001 Â Â constr: Â Â 0.0000<br />atom: Â 26 Â Â charge: Â Â 0.3021 Â Â magn: Â Â 0.0001 Â Â constr: Â Â 0.0000<br />atom: Â 27 Â Â charge: Â Â 0.3101 Â Â magn: Â Â 0.0002 Â Â constr: Â Â 0.0000<br />atom: Â 28 Â Â charge: Â Â 0.3305 Â Â magn: Â -0.0002 Â Â constr: Â Â 0.0000<br />atom: Â 29 Â Â charge: Â Â 0.3365 Â Â magn: Â Â 0.0006 Â Â constr: Â Â 0.0000<br />atom: Â 30 Â Â charge: Â Â 0.1946 Â Â magn: Â -0.0002 Â Â constr: Â Â 0.0000<br />atom: Â 31 Â Â charge: Â Â 0.2463 Â Â magn: Â Â 0.0000 Â Â constr: Â Â 0.0000<br />atom: Â 32 Â Â charge: Â Â 0.2932 Â Â magn: Â Â 0.0001 Â Â constr: Â Â 0.0000<br />atom: Â 33 Â Â charge: Â Â 1.7268 Â Â magn: Â Â 0.1731 Â Â constr: Â Â 0.0000<br />atom: Â 34 Â Â charge: Â Â 0.7468 Â Â magn: Â Â 0.0702 Â Â constr: Â Â 0.0000<br />atom: Â 35 Â Â charge: Â Â 0.7615 Â Â magn: Â -0.0003 Â Â constr: Â Â 0.0000<br />atom: Â 36 Â Â charge: Â Â 0.7542 Â Â magn: Â -0.0003 Â Â constr: Â Â 0.0000<br />atom: Â 37 Â Â charge: Â Â 0.7593 Â Â magn: Â -0.0002 Â Â constr: Â Â 0.0000<br />atom: Â 38 Â Â charge: Â Â 4.5377 Â Â magn: Â -0.0011 Â Â constr: Â Â 0.0000<br />atom: Â 39 Â Â charge: Â Â 4.5690 Â Â magn: Â -0.0003 Â Â constr: Â Â 0.0000<br />atom: Â 40 Â Â charge: Â Â 4.6764 Â Â magn: Â Â 0.0001 Â Â constr: Â Â 0.0000<br />atom: Â 41 Â Â charge: Â Â 4.5738 Â Â magn: Â -0.0016 Â Â constr: Â Â 0.0000<br />atom: Â 42 Â Â charge: Â Â 4.6399 Â Â magn: Â -0.0014 Â Â constr: Â Â 0.0000<br />atom: Â 43 Â Â charge: Â Â 4.5299 Â Â magn: Â Â 0.0010 Â Â constr: Â Â 0.0000<br />atom: Â 44 Â Â charge: Â Â 4.5786 Â Â magn: Â -0.0005 Â Â constr: Â Â 0.0000<br />atom: Â 45 Â Â charge: Â Â 4.6315 Â Â magn: Â Â 0.0004 Â Â constr: Â Â 0.0000<br />atom: Â 46 Â Â charge: Â Â 4.5206 Â Â magn: Â -0.0010 Â Â constr: Â Â 0.0000<br />atom: Â 47 Â Â charge: Â Â 0.5296 Â Â magn: Â -0.0002 Â Â constr: Â Â 0.0000<br />atom: Â 48 Â Â charge: Â Â 0.4843 Â Â magn: Â Â 0.0001 Â Â constr: Â Â 0.0000<br />atom: Â 49 Â Â charge: Â Â 0.4805 Â Â magn: Â Â 0.0001 Â Â constr: Â Â 0.0000<br />atom: Â 50 Â Â charge: Â Â 0.7915 Â Â magn: Â Â 0.0004 Â Â constr: Â Â 0.0000</div>
<div>Â </div>
<div>also for triplet </div>
<div>Magnetic moment per site:<br />atom: Â Â 1 Â Â charge: Â Â 0.8449 Â Â magn: Â Â 0.0240 Â Â constr: Â Â 0.0000<br />atom: Â Â 2 Â Â charge: Â Â 0.8523 Â Â magn: Â Â 0.0012 Â Â constr: Â Â 0.0000<br />atom: Â Â 3 Â Â charge: Â Â 0.8486 Â Â magn: Â Â 0.0115 Â Â constr: Â Â 0.0000<br />atom: Â Â 4 Â Â charge: Â Â 0.8396 Â Â magn: Â Â 0.0167 Â Â constr: Â Â 0.0000<br />atom: Â Â 5 Â Â charge: Â Â 0.8456 Â Â magn: Â Â 0.0011 Â Â constr: Â Â 0.0000<br />atom: Â Â 6 Â Â charge: Â Â 0.8365 Â Â magn: Â Â 0.0249 Â Â constr: Â Â 0.0000<br />atom: Â Â 7 Â Â charge: Â Â 0.8556 Â Â magn: Â -0.0025 Â Â constr: Â Â 0.0000<br />atom: Â Â 8 Â Â charge: Â Â 0.8510 Â Â magn: Â Â 0.0182 Â Â constr: Â Â 0.0000<br />atom: Â Â 9 Â Â charge: Â Â 0.8398 Â Â magn: Â Â 0.0083 Â Â constr: Â Â 0.0000<br />atom: Â 10 Â Â charge: Â Â 0.8441 Â Â magn: Â Â 0.0092 Â Â constr: Â Â 0.0000<br />atom: Â 11 Â Â charge: Â Â 0.8393 Â Â magn: Â Â 0.0207 Â Â constr: Â Â 0.0000<br />atom: Â 12 Â Â charge: Â Â 0.8550 Â Â magn: Â -0.0019 Â Â constr: Â Â 0.0000<br />atom: Â 13 Â Â charge: Â Â 0.8515 Â Â magn: Â Â 0.0209 Â Â constr: Â Â 0.0000<br />atom: Â 14 Â Â charge: Â Â 0.8406 Â Â magn: Â Â 0.0016 Â Â constr: Â Â 0.0000<br />atom: Â 15 Â Â charge: Â Â 0.8425 Â Â magn: Â Â 0.0181 Â Â constr: Â Â 0.0000<br />atom: Â 16 Â Â charge: Â Â 0.8402 Â Â magn: Â Â 0.0121 Â Â constr: Â Â 0.0000<br />atom: Â 17 Â Â charge: Â Â 0.8502 Â Â magn: Â Â 0.0036 Â Â constr: Â Â 0.0000<br />atom: Â 18 Â Â charge: Â Â 0.8494 Â Â magn: Â Â 0.0218 Â Â constr: Â Â 0.0000<br />atom: Â 19 Â Â charge: Â Â 0.8491 Â Â magn: Â -0.0025 Â Â constr: Â Â 0.0000<br />atom: Â 20 Â Â charge: Â Â 1.3952 Â Â magn: Â Â 0.0006 Â Â constr: Â Â 0.0000<br />atom: Â 21 Â Â charge: Â Â 1.3895 Â Â magn: Â Â 0.0006 Â Â constr: Â Â 0.0000<br />atom: Â 22 Â Â charge: Â Â 1.3892 Â Â magn: Â Â 0.0015 Â Â constr: Â Â 0.0000<br />atom: Â 23 Â Â charge: Â Â 1.3950 Â Â magn: Â Â 0.0021 Â Â constr: Â Â 0.0000<br />atom: Â 24 Â Â charge: Â 14.3334 Â Â magn: Â -0.2847 Â Â constr: Â Â 0.0000<br />atom: Â 25 Â Â charge: Â Â 0.4321 Â Â magn: Â Â 0.0003 Â Â constr: Â Â 0.0000<br />atom: Â 26 Â Â charge: Â Â 0.4222 Â Â magn: Â -0.0010 Â Â constr: Â Â 0.0000<br />atom: Â 27 Â Â charge: Â Â 0.4239 Â Â magn: Â Â 0.0000 Â Â constr: Â Â 0.0000<br />atom: Â 28 Â Â charge: Â Â 0.4226 Â Â magn: Â -0.0011 Â Â constr: Â Â 0.0000<br />atom: Â 29 Â Â charge: Â Â 0.4212 Â Â magn: Â -0.0003 Â Â constr: Â Â 0.0000<br />atom: Â 30 Â Â charge: Â Â 0.4213 Â Â magn: Â -0.0011 Â Â constr: Â Â 0.0000<br />atom: Â 31 Â Â charge: Â Â 0.4205 Â Â magn: Â -0.0002 Â Â constr: Â Â 0.0000<br />atom: Â 32 Â Â charge: Â Â 0.4206 Â Â magn: Â -0.0007 Â Â constr: Â Â 0.0000<br />atom: Â 33 Â Â charge: Â Â 0.4231 Â Â magn: Â Â 0.0000 Â Â constr: Â Â 0.0000<br />atom: Â 34 Â Â charge: Â Â 0.4319 Â Â magn: Â Â 0.0002 Â Â constr: Â Â 0.0000<br />atom: Â 35 Â Â charge: Â Â 0.4321 Â Â magn: Â Â 0.0004 Â Â constr: Â Â 0.0000<br />atom: Â 36 Â Â charge: Â Â 0.4317 Â Â magn: Â Â 0.0004 Â Â constr: Â Â 0.0000<br />atom: Â 37 Â Â charge: Â Â 0.7670 Â Â magn: Â -0.0001 Â Â constr: Â Â 0.0000<br />atom: Â 38 Â Â charge: Â Â 0.7665 Â Â magn: Â -0.0004 Â Â constr: Â Â 0.0000<br />atom: Â 39 Â Â charge: Â Â 0.7674 Â Â magn: Â -0.0008 Â Â constr: Â Â 0.0000<br />atom: Â 40 Â Â charge: Â Â 4.6219 Â Â magn: Â Â 0.0002 Â Â constr: Â Â 0.0000<br />atom: Â 41 Â Â charge: Â Â 4.6196 Â Â magn: Â Â 0.0034 Â Â constr: Â Â 0.0000<br />atom: Â 42 Â Â charge: Â Â 4.6190 Â Â magn: Â Â 0.0010 Â Â constr: Â Â 0.0000<br />atom: Â 43 Â Â charge: Â Â 4.6186 Â Â magn: Â Â 0.0036 Â Â constr: Â Â 0.0000<br />atom: Â 44 Â Â charge: Â Â 4.6223 Â Â magn: Â Â 0.0006 Â Â constr: Â Â 0.0000<br />atom: Â 45 Â Â charge: Â Â 4.6175 Â Â magn: Â Â 0.0028 Â Â constr: Â Â 0.0000<br />atom: Â 46 Â Â charge: Â Â 4.6205 Â Â magn: Â Â 0.0013 Â Â constr: Â Â 0.0000<br />atom: Â 47 Â Â charge: Â Â 4.6207 Â Â magn: Â Â 0.0041 Â Â constr: Â Â 0.0000<br />atom: Â 48 Â Â charge: Â Â 4.6210 Â Â magn: Â Â 0.0015 Â Â constr: Â Â 0.0000<br />atom: Â 49 Â Â charge: Â Â 3.0620 Â Â magn: Â Â 0.3267 Â Â constr: Â Â 0.0000<br />atom: Â 50 Â Â charge: Â Â 3.0232 Â Â magn: Â Â 0.4564 Â Â constr: Â Â 0.0000</div>
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<p>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. </p>
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<div>Why is it not localized in the starting_magnetization results? </div>
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<p><br />2. The triplet state has a lower energy, so yes, it looks more stable. Is it also more stable in the experimental data?</p>
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<div>No experimental data available. </div>
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<p><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. </p>
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<div>I also felt the same from my experience, thanks for the confirmation.</div>
<div>Â </div>
<div>Thank you</div>
<div>Naga</div>
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<p><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>
<div>Â </div>
<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>
<div>Â </div>
<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>
<div>Â </div>
<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>
<div>Â </div>
<div>Thanks in advance</div>
<div>Naga</div>
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