<div>Hi dear Wien users, i get the point about increasing the k points, but what about the RKmax parameter?</div>
<div>I'm following the procedure by Mr. Cottenier about finding the best RmtKmax and Kmesh. If my case has already converged for a given kmesh, and i want to increase the RmtKmax for this, should i start from the beginning, or i just have to run some of the scripts, and start from the already converged case?. Thanks for your time.
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<div>G.Felix<br><br> </div>
<div><span class="gmail_quote">On 12/22/06, <b class="gmail_sendername">Stefaan Cottenier</b> <<a href="mailto:Stefaan.Cottenier@fys.kuleuven.be">Stefaan.Cottenier@fys.kuleuven.be</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>>1. For the case with higher number of k points after the calculation for<br>>smaller number of k points converges, should I just increase the k points
<br>>and run x dstart from the same directory? There must be something that I<br>>am missing here.<br>><br>><br>Only 'x kgen' is needed. Do NOT run dstart again, as then you overwrite<br>your (perhaps still rough) converged density by the original
<br>superposition of atomic densities. It will save you a lot of time if you<br>start from the converged density of the coarser k-mesh.<br><br>>2. Regarding -in1new switch, how about it for higher number of k points?<br>
>Should it be used for each calculation with different number of k points?<br>><br>><br>Yes, once you have used it, keep using it. You might experience troubles<br>with in1new if you use it right from the start, which is what you do if
<br>you ran dstart again. But if it behaved well for a coarser k-mesh, it<br>for sure will behave well for a denser one (if dstart is not used).<br><br>>3. .machines files are not always created by PBS script in my setups. What
<br>>could be the reason for this unpredictable thing?<br>><br>><br>Probably something that depends on your particular computer system? I<br>would insert some simple commands like 'echo "line 1" > dummyfile',
<br>'echo "line 2" >> dummyfile' after every line in the PBS script, such<br>that you can follow afterwards which lines were really executed or not.<br><br>Stefaan<br><br><br>Disclaimer: <a href="http://www.kuleuven.be/cwis/email_disclaimer.htm">
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