<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><br><br><font size="3"><span style="font-family: times new roman,new york,times,serif;"><span style="font-weight: bold;"><span style="color: rgb(0, 0, 255);"><br><br></span></span></span></font><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br><br><div id="yiv1754803498"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; -x-system-font: none;" valign="top">Dear all,<br><br>I am wondering about how to edit super.inc and remove one core electron from the desired atom and state (1s or 2p, ...)( I donīt understand this sentence? I have tried to follow the example about supercell TiC that is described in User
Guide.<br> <br>I have attached part of my case.inc file:<br><br> 4 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT<br>1,-1,2 ( N,KAPPA,OCCUP)<br>2,-1,2 ( N,KAPPA,OCCUP)<br>2, 1,2 ( N,KAPPA,OCCUP)<br>2,-2,4 ( N,KAPPA,OCCUP)<br> 4
0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT<br>1,-1,2 ( N,KAPPA,OCCUP)<br>2,-1,2 ( N,KAPPA,OCCUP)<br>2, 1,2 ( N,KAPPA,OCCUP)<br>2,-2,4 ( N,KAPPA,OCCUP)<br> 4 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT<br>1,-1,2 ( N,KAPPA,OCCUP)<br>2,-1,2 ( N,KAPPA,OCCUP)<br>2, 1,2 (
N,KAPPA,OCCUP)<br>2,-2,4 ( N,KAPPA,OCCUP)<br> 1 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT<br>1,-1,2 ( N,KAPPA,OCCUP)<br> 1 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT<br>1,-1,2 ( N,KAPPA,OCCUP)<br> 0<br><br> <br> Could you please tell me how to remove one core electron?<br>
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<pre><font face="DejaVu Serif, serif"><font style="font-size: 9pt;" size="2"><i>Any help would be appreciated.</i></font></font></pre>
<br> Best regards<br> Carmen Chung<br> National University San Agustin<br><br> <br><br><br><font size="3"><span style="font-family: times new roman,new york,times,serif;"><span style="font-weight: bold;"><span style="color: rgb(0, 0, 255);"><br><br><br></span></span></span></font><hr style="width: 100%; height: 2px;"><font size="3"><span style="font-family: times new roman,new york,times,serif;"><span style="font-weight: bold;"><span style="color: rgb(0, 0, 255);"><span style="font-style: italic;"><span style="font-family: bookman old style,new york,times,serif;"><span style="font-weight: bold;"><span style="font-style: italic;"><font size="6"> </font></span></span></span></span></span></span></span></font><font size="3"><span style="font-family: times new roman,new york,times,serif;"><span style="font-weight: bold;"><span style="color: rgb(0, 0, 255);"></span></span></span></font></td></tr></tbody></table><br>
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