<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi Lorenzo. What are other ways to specify the occupation of up and down orbitals ? And where can I find information about these other ways?<br><br><pre>regards</pre>A. S. Santos<br>Universidade Federal Fluminense - Rio de Janeiro - Brasil<br><br>--- Em <b>seg, 22/9/08, Lorenzo Paulatto <i><paulatto@sissa.it></i></b> escreveu:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">De: Lorenzo Paulatto <paulatto@sissa.it><br>Assunto: Re: [Pw_forum] Pseudopotential Co<br>Para: asafis@yahoo.com.br, "PWSCF Forum" <pw_forum@pwscf.org><br>Data: Segunda-feira, 22 de Setembro de 2008, 4:53<br><br><pre>Álvaro Alves ha scritto:<br>Anyone can check my input and tell me where is the error? <br><br>when doing fully relativistic pseudos, you have to specify the<br>occupation of up and down orbitals even
in the all electron configuration.<br>This can be done in several ways, but if you prefer to use the compact<br>notation, like this:<br> config='[Ar] 3d7.0 4s2.0 4p0.0',<br>then you should specify the occupations in the following way:<br> config='[Ar] 3d4.0 3d3.0 4s1.0 4s1.0 4p0.0 4p0.0',<br><br>but it will still be wrong, because you have made a mistake in the<br>pseudo occupations, putting one excess electron in the 3d-up channel.<br><br>regards<br><br>-- <br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www: http://people.sissa.it/~paulatto/<br><br><br><br>-- <br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www: http://people.sissa.it/~paulatto/<br><br><br>_______________________________________________<br>Pw_forum mailing
list<br>Pw_forum@pwscf.org<br>http://www.democritos.it/mailman/listinfo/pw_forum<br></pre></blockquote></td></tr></table><br>
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