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Dear everyone,</div>
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I am performing Vc-relax optimization for CoO2, both for DFT standard and DFT+U. For CoO2, Co has +4 in the outer shell, that hence the low spin state should has one unpaired electron. After calculation with DFT+U, there is a difference in absolute magnetization
and total magnetization. <br>
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total magnetization = 1.00 Bohr mag/cell<br>
absolute magnetization = 1.47 Bohr mag/cell</div>
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The magnetic moment of ech atom is <br>
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Magnetic moment per site (integrated on atomic sphere of radius R)
<div> atom 1 (R=0.154) charge= 13.8773 magn= 1.1161 (Co)<br>
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<div> atom 2 (R=0.154) charge= 5.0912 magn= -0.1018 (O)<br>
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atom 3 (R=0.154) charge= 5.0912 magn= -0.1018 (O)</div>
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Could you give me some suggestions? Any advice are appreciated. Furthemore, I would like to know whether it is possible to fix the magnetizations for all atoms, I saw the key word fix magnetization, but I have no experiences about how to use it.</div>
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<div>For your attention I express my sincerely gratitude. I have attached the input file and the output file.</div>
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<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><span>Best regards,</span>
<div>MSc William Pancho</div>
<div>Deparment of Materials Science <br>
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<div>Bauman State University of Moscow, Russia, 105005</div>
<span>+7 9776217432</span></span><br>
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