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On 01/09/17 23:04, Lance Kavalsky wrote:<br>
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lda_plus_u=.TRUE.</div>
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hubbard_U(1)= 3.9</div>
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starting_magnetization(1)=0.5</div>
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starting_magnetization(2)=-0.5</div>
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I would be that it is the GGA+U correction that is causing problems,
not the position of the atoms. Does your calculation converge
without the +U? Does it converge wit ha very small +U value?<br>
<br>
I also think, your smearing is a bit large for the number of
k-points you have, this should not be a problem for convergence, but
can affect the accuracy of your results.<br>
<br>
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diagonalization = 'cg'</div>
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Don't use CG, it is slow and does not converge "better" than
davidson.<br>
<br>
Why does everyone use CG diagonalization first thing when they have
the slightest problem? (It is a serious question, if it is in some
tutorial somewhere that tutorial needs to be corrected!)<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
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