<div dir="ltr">Also after obtaining the c/a optimized struct file with optimized lattice parameter & nearly optimized atomic coordinates for a hexagonal system I do a force minimization by keeping the lattice parameter intact (as obtained from c/a optimization curve). Whether this will give a wrong minima?<br><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 12 Aug 2020 at 18:17, 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">Dear Prof. Blaha,<br><div><br></div><div> I have done some calculations by keeping both lines active. What it does;</div><div>(!) It runs first runsp_lapw -ec 0.0001 for a given struct file</div><div>(2) After getting the energy convergence, it does the force minimization for the given structure & saves the successive struct files as case_i.scf for i=1,2....</div><div>(3) after getting the force optimized structure it saves the optimized struct files in case....._default.struct.</div><div><br></div><div>What I do I take the optimized struct file which is near the minima i.e, say case_coa____-5.00 _default .struct for next calculation & put the lattice parameters in this file by calculating it by hand from c/a optimized curve.</div><div><br></div><div>Is this give the wrong minimum?</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 Wed, 12 Aug 2020 at 17:59, 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">You certainly don't want both lines active.<br>
<br>
For a simultaneous optimization of internal coordinates, the recommended <br>
command in optimize.job is to add -min to the run-command:<br>
<br>
runsp_lapw -nlvdw -fc 1 -ec 0.001 -min<br>
<br>
An older alternative (usually not recommended) is:<br>
<br>
min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "<br>
<br>
<br>
On 8/12/20 11:03 AM, shamik chakrabarti wrote:<br>
> Dear Wien2k users,<br>
> I have edited the optimized.job by <br>
> uncommenting the following two lines for running simultaneous <br>
> optimization of atomic coordinates with a,b,c:<br>
> <br>
> runsp_lapw -nlvdw -ec 0.0001<br>
> <br>
> min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "<br>
> <br>
> Is this method is correct?<br>
> <br>
> Looking forward to hearing from you.<br>
> <br>
> Thanks in advance<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>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</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>