<div dir="ltr"><div>What exactly these(eigenvalues, eigenvectors, occupation) represent in .out file for U calculation ?</div><div><br></div><div><br></div><div>atom   1  Tr[ns(na)] (up, down, total) =  4.87792  2.65575  7.53367</div><div>  spin  1</div><div>  eigenvalues: </div><div> 0.968  0.968  0.968  0.987  0.987</div><div>  eigenvectors:</div><div> 0.000  0.000  0.000  0.659  0.341</div><div> 0.071  0.330  0.599  0.000  0.000</div><div> 0.352  0.286  0.361  0.000  0.000</div><div> 0.000  0.000  0.000  0.341  0.659</div><div> 0.577  0.384  0.039  0.000  0.000</div><div>  occupations:</div><div> 0.987  0.000  0.000  0.000  0.000</div><div> 0.000  0.968  0.000  0.000  0.000</div><div> 0.000  0.000  0.968  0.000  0.000</div><div> 0.000  0.000  0.000  0.987  0.000</div><div> 0.000  0.000  0.000  0.000  0.968</div><div><br></div><div>To find U i saw in tutorial that chi=dn/dalpha, how can i get n from these occupations.?</div><div><br></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Thanks and Regards,<div><br></div><div>K.Krishna</div><div>JRF, AcSIR-RE</div><div>CSIR-SERC</div></div></div>
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