<div dir="ltr">Dear All,<div><br></div><div>I am facing with the similar questions.</div><div>In my calculations, if I used NO_LS, the results seem more reasonable (the total energy of each image converged). I want to know if there is some disadvantageous consequence of using NO_LS in a NEB calculation</div><div><br></div><div><div>Thank you in advance.</div><div><br></div><div>Best Regards,</div><div><br></div><div>Fengchao</div><div><br></div><br>在 2013年5月21日星期二UTC+8上午1时52分23秒，afloris写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><br><div><br><br><div class="gmail_quote">On Mon, May 20, 2013 at 4:08 PM, Teodoro Laino <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="spo0o537Mn0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">teod...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div style="word-wrap:break-word">
DIIS performs a LS - what you see is the result of the line search.<div>Use <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/BAND/OPTIMIZE_BAND/DIIS.html#list_NO_LS" style="font-family:Times" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FMOTION%2FBAND%2FOPTIMIZE_BAND%2FDIIS.html%23list_NO_LS\46sa\75D\46sntz\0751\46usg\75AFQjCNE2YE8Tjw5e8A6gFIUfoum4oBalPg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FMOTION%2FBAND%2FOPTIMIZE_BAND%2FDIIS.html%23list_NO_LS\46sa\75D\46sntz\0751\46usg\75AFQjCNE2YE8Tjw5e8A6gFIUfoum4oBalPg';return true;">NO_LS</a> if you don't like that.</div>
<div><br></div></div></blockquote><div><br></div><div><br></div><div><br></div><div>What are the consequences of using NO_LS in a NEB calculation? Using NO_LS would result in a single optimization of the image</div><div>(per band step) and (maybe separate issue) no electronic optimization at all for "fixed" images?</div>
<div><br></div><div>I am just running a test, with 3-5 replica only. I see quite a strong dependence on the K_SPRING constant if I vary it from 0.05 to 0.02 <br>
</div><div>(the barrier decreases of about 0.05eV and the path is different). </div><div>Is is correct to expect a much reduced variation of the barrier with K_SPRING, if the number of</div><div>images is increased, e.g. to 10-15? Which distance is typically OK between adiacent images, 0.5 A?</div>
<div>Thank you for your help</div><div>Best</div><div>Andrea</div><div><br></div><div><br></div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div style="word-wrap:break-word"><div></div><div>Moreover, I have no idea if this is a production run or simply a test, but you want to keep the distance between your replica much smaller than 3.0+ Angstrom.</div><div>Hope this helps.</div>
<div>Teo</div><div> <br></div></div></blockquote><blockquote class="gmail_quote" style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div style="word-wrap:break-word"><div><div><div><div><div>On May 20, 2013, at 1:14 PM, Andrea Floris <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="spo0o537Mn0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">an....@gmail.com</a>> wrote:</div><br></div></div>
<blockquote type="cite"><div><div><div dir="ltr">Dear Teo, <div><br></div><div>I attach the input and output and all relevant files. <br><div><br></div><div>My problem is in the BAND* files , whose number is indeed equal to the number of replica (three in my case). </div>
<div>If you in one of these files (prefix is neba) do </div><div><br></div><div>grep -i 'Band Step Nr.' neba-BAND1.out<br><div><br></div><div>you have as output something like</div><div><div>... </div>
<div> ** Band Step Nr. : 13 **</div><div> ** Band Step Nr. : 13 **</div><div> ** Band Step Nr. : 13 **</div>
<div> ** Band Step Nr. : 13 **</div><div> ** Band Step Nr. : 13 **</div><div> ** Band Step Nr. : 14 **</div>
<div> ** Band Step Nr. : 14 **</div><div> ** Band Step Nr. : 14 **</div></div><div>...</div><div><br></div><div>
so, e.g. 5 optimizations (but geometrical or purely electronic scf???) in the band step 13, and 3 in the band step 14...</div><div>That's the point I don't understand...</div><div><br></div><div><br></div><div>Moreover, I also do not understand why this is done *also* for the end points, when you choose to not optimize </div>
<div>the initial and final replica...For example in my case here replica 1 was fixed. In fact in the </div></div></div><div><br></div><div>neba-1.ener<br></div><div><br></div><div>file, the energy of replica 1 is fixed, i.e. it has always the same energy through the band optimization steps. But in the file neba-BAND1.out many total energies are found...</div>
<div>one for each scf optimization.</div><div><br></div><div>Thanks in advance for you answer,</div><div><br></div><div>Best</div><div>Andrea</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>
<div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div><br><br><div class="gmail_quote">On Mon, May 20, 2013 at 9:54 AM, Teodoro Laino <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="spo0o537Mn0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">teod...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div>>><br>
>> 1. why more than one scf optimization is performed? (every optimization being achieved with ~40 scf steps)<br>
> it depends on how many processors you are using and how many processors per replica you requested. On the top of that, the number of scf optimisations depends also on the type of optimiser you are using.<br>
> Again without an input is almost useless to cover all possible things you may see.<br>
</div>Correction: forget about the parallel setup - you should always have a number of BAND* files equal to the number of frames of your NEB.<br>
So not sure at all what you are seeing… (probably it is only the output of the OUTER_SCF cycle)<br>
<br>
In any case, without input..<br>
<div><br>
><br>
>> 2. Are these purely electronic optimizations, or there is a geometrical minimization involved?<br>
> the geometry optimisation steps are not shown in the *BAND* output<br>
><br>
> Regards<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br> Dr Andrea Floris<br> Research Associate<br> King's College London<br> Strand, London WC2R 2LS<br> United Kingdom<br> Phone: +44 (0) 207 848 2064<br>
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