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<div class="moz-cite-prefix">Are you using WIEN2k 14.2 with the
patch to clmchange.f [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html</a>,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html">https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html</a>
]?<br>
<br>
On 8/17/2015 2:39 AM, Avijeet Ray wrote:<br>
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<div>Dear Wien2k community and Prof. Blaha,<br>
<br>
I am trying to do spin orbit calculation of a system having
both d and f electrons. When I am doing spin orbit
calculation with magnetization along z direction it is fine
but when I am changing the magnetization direction (e.g.
100, 110 etc) then select error is coming in the 2nd cycle
of scf cycle. I have experimented with two similar type of
systems and also changed mixing parameter but the the same
error appears. Any help would be highly appreciated.<br>
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Thanking you<br>
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Avijeet<br>
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<div>Avijeet Ray<br>
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Research Scholar<br>
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Department of Physics<br>
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Indian Institute of Technology Roorkee<br>
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Roorkee -247667<br>
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Uttarakhand<br>
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India<br>
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Mob: +91 8938908313<br>
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