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<p>Dear Poonam, <br /><br />Starting magnetization does not mean the system will converge to the state you want.<br />Consider using constrained magnetization. <br />Did you check the magnetizations in the .out file, after the SCF steps? If the values there are not what you expect - the DOS will also seem strange. <br />Note that the reported magnetization values correspond to the non-overlaping spheres centered at atoms, meaning that you would not see +-1 there (for 1 unpaired electron per atom), but more like 0.1-0.3 (depends on bond lengths). <br />Your absolute magnetization, however, should be roughly equal to the number of unpaired electrons you expect. <br /><br />Also, consider using PBEsol, this paper explains why:<br />https://link.aps.org/doi/10.1103/PhysRevLett.100.136406<br /><br />Good luck!<br />Andrii Shyichuk, University of Wrocław. <br /><br />W dniu 2020-10-31 00:20, Poonam Kaushik napisał:</p>
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<div dir="ltr">Dear Expert,
<div> I am performing spin polarised calculations for one system having 24 atoms with 3 types. Two of them are spin polarised and one is not.
<div> During the projected dos calculations I got different dos for each atom, what I am expecting for the same type of atoms i should get the same dos data. I am not able to understand, the result that I am getting is correct or something wrong I am doing</div>
<div>I am attaching here the input file and arrangement of atoms.<br clear="all" />
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<div dir="ltr"><a href="https://drive.google.com/drive/u/0/folders/1NPl38rKa2OHwWl-MZ7QnMSQf4xYy77eZ">https://drive.google.com/drive/u/0/folders/1NPl38rKa2OHwWl-MZ7QnMSQf4xYy77eZ</a></div>
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<div>I'll be very thankful for any suggestions.</div>
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<div>Thanks & Regards,</div>
<div>Poonam Sharma</div>
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<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology Bombay</span></div>
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<div>Mumbai - 400076</div>
India.</div>
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