<div dir="ltr"><div><div><div><div><div><div><div><div><div>Dear Prof. Marks, Blaha and Dobysheva,<br><br></div> First of all, thank you very much for your comments.<br><br></div><b>Dear Prof. Marks:</b><br><br></div>1) The warning message is related to<br><br>WARNING: RKmax reduced due to NMATMAX<br><br></div>but I am aware of this. No reasons to worry about.<br><br></div>2) My system is a molecule (as pointed by Prof. Blaha) with 60 C atoms, 5 N atoms and 35 H atoms. The cell has vacuum along two of the three directions.<br></div> I believe that the large changes in atomic positions are related to rotations of the H bonds (is there a way to check it ?). It may explain the "significant" changes in :DIS without disturbing the energy. Do you believe that this can also explain the small GREED value ? MSR1a certainly found soft modes.<br><br></div><b>Dear Prof. Blaha:<br></b><br></div>1) I thought that once the -cc and -ec criteria are fulfilled, the optimization process stops changing the structure. Now I know that the stop criterium is more complex than this (obviously, the forces have to be taken into account in a minimization process)<br><br></div><div><b>Dear Prof. Dobysheva:<br></b><br></div><div>1) Thank you for your clarification. It will be useful.<br></div><div><br></div><div> All the best,<br></div><div> Luis<br><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-07-12 7:35 GMT-03:00 Lyudmila Dobysheva <span dir="ltr"><<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">11.07.2017 23:31, Luis Ogando wrote:<span class=""><br>
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:DIS : CHARGE DISTANCE ( 0.0014560 for atom 33 spin 1) :DIS : CHARGE DISTANCE ( 0.0014130 for atom 33 spin 1) >> On Tue, Jul 11, 2017 at 9:40 AM, Luis Ogando wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
The energy is finally converged, but the charge is not despite the<br>
fact that its change is below the limit in the last 10 iterations.<br>
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...<span class=""><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
> CarbazoleLDAopt.dayfile::CHARG<wbr>E convergence: 0 0.001 .0004560<br>
> CarbazoleLDAopt.dayfile::CHARG<wbr>E convergence: 0 0.001 .0004130<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
If I am not wrong, the convergence is achieved after 3 consecutive<br>
iterations with changes below the limit, but in my case this is<br>
happening for more than 10 iterations without convergence.<br>
</blockquote></blockquote></blockquote></blockquote></span>
A very small addition: dayfile prints here not :DIS, but :DIS minus 0.001<br>
So, these lines show that the criterium ":DIS smaller than 0.001" is not fulfilled yet, the convergence is achieved when negative values appear here three times.<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
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