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On 05/03/2010 03:36 PM, Matteo Cococcioni wrote:
<blockquote cite="mid:4BDED163.7090709@umn.edu" type="cite"><br>
Dear Fang,
<br>
<br>
to the best of my knowledge LDA+U has not been implemented in the
non-collinear case yet and cannot work
<br>
with spin-orbit. I am not sure what the error exactly means though.
probably vhpsi has more KS wavefunction
<br>
than it was expecting to construct the Hubbard potential and so gives
an error. but this is just my guess.
<br>
</blockquote>
<br>
It is indeed the case. In the noncollinear case the number of atomic
wavefunctions is the double than in that of the collinear case.<br>
<br>
I can confirm that LDA+U and noncollinear (and hence also LDA+U and
spin-orbit) do not work together at the moment.<br>
<br>
Regards,<br>
<br>
Gabriele Sclauzero <br>
<br>
(EPFL)<br>
<br>
<blockquote cite="mid:4BDED163.7090709@umn.edu" type="cite"><br>
regards,
<br>
<br>
Matteo
<br>
<br>
<br>
<br>
<br>
ads5ads5 wrote:
<br>
<blockquote type="cite">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>
Thanks
<br>
Fang Sun
<br>
East China Normal University
<br>
<br>
<br>
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