<div>Dear Dmitry Korotin</div>
<div> Thanks for your reply, it is very kind of you</div>
<div> Can you tell me the right procedure, from a conventional LDA band calculation to finally get the band dispersion using wannier basis? I need to compare how the wannier function will improve the result. Can it be used in the case of spin orbital coupling with LDA+U ? <br>
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<div class="gmail_quote">2010/11/10 Dmitry Korotin <span dir="ltr"><<a href="mailto:dmitry@korotin.name">dmitry@korotin.name</a>></span><br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Dear, Y. M. Qian.<br><br>Data in wannier_bands.dat are eigenvalues of Hamiltonian in Wannier<br>functions basis. I suppose that it is definetly what you need.<br>
There are no special parameters that control the output. You are only<br>able to generate or not to generate wannier_bands.dat during<br>Hamiltonian matrix construction.<br><br>Anyway, there are special example of wannier_ham.x run in standart QE examples.<br>
<br>You are welcome to ask if you have any questions.<br><br>2010/11/10 yumin qian <<a href="mailto:yuminqian@gmail.com">yuminqian@gmail.com</a>>:<br>
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<div class="h5">> Dear PWscf user<br>> I want to get the band dispersion information using wannier orbital, I<br>> find the file wannier_ham.f90 the output date can be written<br>> in wannier_band.dat<br>
> is anybody know what data is meaning? Are they the same with<br>> conventional band dispersion curve ? which parameter control the output<br>> data?<br>><br>> --<br>> Sincerely Y. M. Qian<br>> Laboratory of Condensed Matter Theory and Materials Computation<br>
> Institute of Physics(IOP), Chinese Academy of Sciences(CAS)<br>> Tel: + 8610 8264 9147<br>> <a href="mailto:E-Mail%3Ayuminqian@gmail.com">E-Mail:yuminqian@gmail.com</a><br>> P.O.Box 603 Beijing 100190<br>
> China<br>><br>><br></div></div>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>><br><br><br><br>--<br>Best regards,<br>Dmitry Korotin<br><br>Institute of Metal Physics<br>S. Kovalevskaya, 18<br>620041 Ekaterinburg GSP-170<br>Russia<br>_______________________________________________<br>Pw_forum mailing list<br>
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<br>-- <br>Sincerely Y. M. Qian <br>Laboratory of Condensed Matter Theory and Materials Computation <br>Institute of Physics(IOP), Chinese Academy of Sciences(CAS)<br>Tel: + 8610 8264 9147<br><a href="mailto:E-Mail%3Ayuminqian@gmail.com" target="_blank">E-Mail:yuminqian@gmail.com</a> <br>
P.O.Box 603 Beijing 100190<br>China <br><br>