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<p>Dear Kadda,</p>
<p><span> </span><span> </span>A friend published a paper related to this issue;</p>
<p><span style="font-size: 12pt;"></span><a id="LPlnk337402" href="http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf">http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf</a></p>
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<a target="_blank" href="http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf" style="text-decoration: none;" id="LPUrlAnchor_14510730320200.44719950084254023">Evaluation of hardness in Kohn-Sham theory with local ...</a></div>
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nopr.niscair.res.in</div>
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Indian Journal of Chemistry Vol. 53A, Aug-Sept 2014, pp. 949-957 Evaluation of hardness in Kohn-Sham theory with local density and generalized gradient approximations</div>
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Although he only works with LDA and GGA, but it seems that gives an idea about the issue that you are interested.
<p></p>
<p> He also works with deMon2k and not with WIEN2, but do not worry, deMon and Demon different, ha, ha.
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<p> Pablo<br>
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so much the better it is very cold here !!!<br>
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<div dir="ltr">(correct me if I am wrong) <br>
****I cannot correct you since I do not know where you are!<br>
<br>
relaxation of atomic positions is possible only for functionals for which the forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the case with spin-orbit coupling or the full hybrid functionals.<br>
****About this I think you are right. As I said, for forces the type of functional is not that important and better heat your room with a more efficient heater!<br>
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<span> </span><span> </span>Saludos from Mexico City (North of Mexico can be quite cold this time of the year)<br>
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<span> </span><span> </span><span> </span><span> </span><span> </span><span>
</span>Pablo<br>
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