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Hello, probably you should take care of the struct file first, I ran
the initialization with the struct file you attached and it shows
that some of the Fe core electrons are leaking out the Muffin-tin
sphere. <br>
With out taking care of this you cannot continue with the
calculation. <br>
I'm not sure what was the original struct file from which you built
the supercell, but you might have to go back to it and rebuild the
supercel. If you are doing some sort of doping you need to run an
optimization job.<br>
<br>
David G.<br>
CSULA<br>
Los Angeles CA 90032<br>
<br>
On 03/06/2011 09:23 PM, hosiyar moond wrote:
<blockquote cite="mid:934906.59908.qm@web39606.mail.mud.yahoo.com"
type="cite">
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<div>Dear All,<br>
I am running wien2k with linux, Red Hat 5. I am
calculating Fe3O4 super structure in spinel structure,
but x dstart is showing error. Now what I do, Can any
body tell me solution.<br>
I am enclosed here super structure file and error fils.</div>
<div><br>
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<font color="#80ff00">
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<div><span style="color: rgb(128, 255, 0);"><font
color="#80ff00"><font style="background-color:
rgb(255, 255, 255);" color="#ff0000"><strong>Hosiyar
Singh Mund(09468905220)</strong></font></font></span></div>
<div><span style="color: rgb(128, 255, 0);"><font
color="#80ff00"><font style="background-color:
rgb(255, 255, 255);" color="#ff0000"><strong>Junior
Research Fellow</strong></font></font></span></div>
<div><span style="color: rgb(128, 255, 0);"><font
color="#80ff00"><font style="background-color:
rgb(255, 255, 255);" color="#ff0000"><strong>Compton
Profile Lab</strong></font></font></span></div>
<div><span style="color: rgb(128, 255, 0);"><font
color="#80ff00"><font style="background-color:
rgb(255, 255, 255);" color="#ff0000"><strong>Dept.
of Physics</strong></font></font></span></div>
<div><span style="color: rgb(128, 255, 0);"><font
color="#80ff00"><font style="background-color:
rgb(255, 255, 255);" color="#ff0000"><strong>University
College of Science</strong></font></font></span></div>
<div><span style="color: rgb(128, 255, 0);"><font
color="#80ff00"><font style="background-color:
rgb(255, 255, 255);" color="#ff0000"><strong>ML
Sukhadia University, Udaipur</strong></font></font></span></div>
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