<div dir="ltr">Hi everyone,<div><br></div><div>I guess there are not too many souls out there with this problem! I was unfortunately not particularly successful in interpreting the formatted spn file (despite the fact of finding numbers really close to + and -1 there on occasion) but since it is Sunday I was hoping someone smarter than me might give the mailing list a look and see my mail. My question, in short, is if there is a way to relate the <span style="font-size:12.8px"> </span><span style="font-size:12.8px"> <0n|H|0n> matrix elements from the output with the respective spin state in spinor projections?</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Any stimulating thought is very welcome!</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Have a nice Sunday everyone!</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Chris </span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Feb 1, 2018 at 3:55 PM, Christoph Wolf <span dir="ltr"><<a href="mailto:wolf.christoph@qns.science" target="_blank">wolf.christoph@qns.science</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div>I am calculating the 5d states of V sitting at (0,0,0) with spinors (10 bands); the results are the following 10 bands and on-site matrix elements:</div><div><br></div><div><div> Final State</div><div> WF centre and spread 1 ( 0.000000, 0.000000, -0.000000 ) 0.68743398</div><div> WF centre and spread 2 ( 0.000000, -0.000000, -0.000000 ) 0.69816595</div><div> WF centre and spread 3 ( 0.000000, -0.000000, -0.000000 ) 0.86161948</div><div> WF centre and spread 4 ( -0.000000, 0.000000, -0.000000 ) 0.81006341</div><div> WF centre and spread 5 ( 0.000000, 0.000000, -0.000000 ) 0.86161948</div><div> WF centre and spread 6 ( 0.000000, -0.000000, 0.000000 ) 0.81006341</div><div> WF centre and spread 7 ( 0.000000, -0.000000, -0.000000 ) 0.68743497</div><div> WF centre and spread 8 ( -0.000000, 0.000000, -0.000000 ) 0.69816710</div><div> WF centre and spread 9 ( 0.000000, -0.000000, 0.000000 ) 0.86161506</div><div> WF centre and spread 10 ( -0.000000, 0.000000, -0.000000 ) 0.81006359</div><div><br></div><div> On-site Hamiltonian matrix elements</div><div> n <0n|H|0n> (eV)</div><div> -------------------------</div><div> 1 9.825754</div><div> 2 9.453870</div><div> 3 7.903239</div><div> 4 7.274889</div><div> 5 7.903239</div><div> 6 7.274889</div><div> 7 9.825724</div><div> 8 9.453821</div><div> 9 7.903173</div><div><br></div><div>I was wondering how to relate n to the spin case. I don't think that these are particularly ordered. The projection block was simply V:d (which should lead to dz2, dxz, dyz, dx2-y2, dxy), naturally I am now curious how those split in the case of SOC but the interpretation is more tricky than expected ;)</div><div><br></div><div>Without SOC the output reads</div><div><br></div><div><div> Final State</div><div> WF centre and spread 1 ( -0.000000, 0.000000, -0.000000 ) 0.89324953</div><div> WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 0.73308504</div><div> WF centre and spread 3 ( 0.000000, 0.000000, 0.000000 ) 0.73308504</div><div> WF centre and spread 4 ( -0.000000, -0.000000, 0.000000 ) 0.89325372</div><div> WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 0.73308272</div></div><div><br></div><div><div> 1 13.945808</div><div> 2 12.157878</div><div> 3 12.157878</div><div> 4 13.945832</div><div> 5 12.157879</div></div><div><br></div><div><br></div><div>Any comment is appreciated, I was unable to find this in the mailing list!</div><div><br>Best,</div><div>Chris </div><span class="HOEnZb"><font color="#888888">-- <br><div class="m_7190614619139830870gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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