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On 05/03/2010 01:06 PM, Paolo Giannozzi wrote:
<blockquote cite="mid:4BDEAE53.1060406@democritos.it" type="cite">Is
that true? P.
<br>
<br>
-------- Original Message --------
<br>
Subject: [Pw_forum] LDA+U and spin orbit couple
<br>
Date: Sat, 1 May 2010 12:06:42 +0800 (CST)
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From: ads5ads5 <a class="moz-txt-link-rfc2396E" href="mailto:ads5ads5@163.com"><ads5ads5@163.com></a>
<br>
Reply-To: PWSCF Forum <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
<br>
To: <a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
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<br>
<br>
Dear all:
<br>
Eerything is OK when LDA+U and spin orbit couple is added separately.
<br>
But when LDA+U and spin orbit couple is both used.
<br>
It runs with error:
<br>
%%%%%%%%%%%%%%%%\
<br>
from vhpsi : error # 1
<br>
nstart<>counter
<br>
%%%%%%%%%%%%%%%%%
<br>
it seems that LDAU can not work with SO coupling. Is that true?
<br>
</blockquote>
<br>
It is true, indeed. It does not even work with the non-collinear. Maybe
the program should stop while checking the input if one specifies both
lda_plus_U=.true. AND noncolin=.true. since this two options together
have not been implemented yet.<br>
<br>
GS<br>
<br>
<blockquote cite="mid:4BDEAE53.1060406@democritos.it" type="cite">Thanks
<br>
Fang Sun
<br>
East China Normal University
<br>
<br>
<br>
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