<div dir="ltr">Dear Wien2k users,<br><div> Whether this is the correct approach for editing optimize.job to run simultaneous force optimization with <b>-dm -orb and spin polarization</b> <b>on</b>;</div><div><br></div><div> runsp_lapw -dm -orb -ec 0.0001</div> <br> min -I -j "run_lapw -I -fc 1.0 -i 40 "<br> <br><div> # run_lapw -ec 0.0001 # -p -it -cc 0.01 -fc 1 -min </div><div><br></div><div>Looking forward to your response in this regard.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@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">Should I edit the optimize.job file by the following way; <div><br></div><div> runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -fc 1 -min</div><div><br></div><div>to run simultaneous optimization of force with -dm -orb switch on</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@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="auto">Thank you Sir. Your advice will be helpful.<div dir="auto"><br></div><div dir="auto">With regards ,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 21, 2020, 12:50 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">YES ! Force optimization is MUCH more important than anything else. <br>
Lattice parameters are usually well known from experiment (and more <br>
accurate than DFT), but atomic positions are often NOT well known <br>
experimentally.<br>
<br>
Exception: Some structures like NaCl have "fixed positions by symmetry". <br>
So you have to find out yourself, if you have forces.<br>
<br>
How to do: Simply edit optimize.job and activate the -min switch in <br>
the run_lapw line.<br>
<br>
ad 2): If your minimum is close enough to one of your relaxed structures: no<br>
However, whenever you change a,b or c, do a force optimization.<br>
<br>
On 6/21/20 9:01 AM, shamik chakrabarti wrote:<br>
> Dear Wien2k users,<br>
> <br>
> I have two queries;<br>
> <br>
> (1) Should we have to do force minimization *simultaneously* for each <br>
> step (a) V optimization, (b) c/a optimization, (c) b/a optimization for <br>
> a orthorhombic crystal?<br>
> <br>
> (2) After a, b, c optimization should we have to do force minimization <br>
> again? (I think yes!)<br>
> <br>
> with regards,<br>
> <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>
> <br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
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</blockquote></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><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>
</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>