<div dir="ltr">Dear Prof. Marks,<div><br></div><div> Thanks for your elaborations. These will be helpful.</div><div><br></div><div>with regards, </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 9 Aug 2021 at 19:25, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">This type of question has come up many times, so let me expand/clarify what Peter said.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">In general, you can optimize positions and converge the density using a smaller number of k-points and also a smaller RKMAX. You then save this density and improve both the k-points and RKMAX, and sometimes also the RMTs (using reduce_rmt_lapw with the "-a" option). In most cases the forces only change by a few mRyd/au. While the energy and how much of the density is within the RMTs will change, normally it will converge in these "improved" runs in a small (5-10) number of iterations. This is much less than the 20-50 that are normally required to converge from atomic densities [1].</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">The reason that Peter recommended saving the prior run is just in case something goes wrong. (Even experienced useres sometimes mess up!)</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">[1] If you need more than 50 iterations to converge just the densities (fixed positions), you may have something wrong with your model.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 9, 2021 at 8:22 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">What do you mean by "can I wait for scf convergence with 4 k-points in a <br>
new folder ????<br>
<br>
Even in a new folder: NEVER do an init_lapw<br>
again, but always use the previous saved files.<br>
<br>
mkdir new<br>
cd new<br>
cp ../relaxed_4k-points.* .<br>
restore relaxed_4k-points<br>
<br>
x kgen with better k-mesh<br>
<br>
runsp_lapw ...<br>
<br>
<br>
-------- Weitergeleitete Nachricht --------<br>
Betreff: Query about denser k-mesh for calculating more accurate total <br>
energy/unit cell<br>
Datum: Mon, 9 Aug 2021 17:58:13 +0530<br>
Von: shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
An: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
<br>
<br>
<br>
Dear Prof. Blaha,<br>
As has been discussed in the wien2k <br>
mailing list I am following your advice regarding the structure <br>
optimization & steps to be followed after runsp_lapw -fc 1.0 -ec 0.0001 <br>
-cc 0.0001 -min.<br>
<br>
save_lapw relaxed_4k-points (if not already done)<br>
x kgen with as many k-points as you want.<br>
runsp ... (first without -min, because most likely the forces will not<br>
change with the bigger k-mesh). --<br>
<br>
Here I have a query. Can I wait till the convergence is achieved with 4 <br>
k points (during total energy calculation in a new folder)& then (after <br>
convergence with 4 k points) increase the k-points to 14 k points?<br>
<br>
with regards,<br>
<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>