<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div><pre><span style="font-size: 14pt;"><o:p> </o:p></span></pre><pre><span style="font-family: "Times New Roman";">Dear all,<o:p></o:p></span></pre><pre><span style="font-family: "Times New Roman";">I want to calculate the x-ray absorption spectra on ice-Ih, a disordered ice phase. To simulate the disordered feature, I used a large cell containing 48 atoms. I want to increase the concentration of core hole, e.g. remove 1s electron from four individual oxygen atoms (numbered as 1 2 3 4). Can anybody tell me how to write the case.inxs file? Since I select four oxygen atoms, how to change this file? <o:p></o:p></span></pre><pre><span style="font-family: "Times New Roman";"><o:p> </o:p></span></pre>
<p class="MsoNormal" style=""><span style="font-size: 10pt;">---------------- top of file: H2O.inxs
--------------------<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt;">H2O: O K (Title)<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt;">1 <span style=""> </span>Number of the
selected atom (in case.struct file)<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt;" lang="FR">1 (n core)<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt;" lang="FR">0 (l core)<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt;" lang="FR">0,0.5,0.5 (split, int1,
int2)<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt;" lang="FR">-2,0.1,30 (EMIN,DE,EMAX
in eV)<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt;">ABS (type of spectrum)<o:p></o:p></span></p>
<p class="MsoNormal" style=""><span style="font-size: 10pt;">1.0 (S)<o:p></o:p></span></p>
<pre><span style="font-family: "Times New Roman";">------------------- bottom of file ------------------------<o:p></o:p></span></pre><pre><span style="font-family: "Times New Roman";"><o:p> </o:p></span></pre><pre><span style="font-family: "Times New Roman";">Any reply will be appreciated!<o:p></o:p></span></pre><pre><span style="font-family: "Times New Roman";">Thanks and best regards<o:p></o:p></span></pre><pre><span style="font-family: "Times New Roman";">Lily<o:p></o:p></span></pre></div></div><br>
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