<div dir="ltr">Dear Prof. Blaha & Marks, <div><br></div><div> Thank you for your response. It will be very helpful.</div><div><br></div><div>Thanks once again. </div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 27 Mar 2021 at 12:58, 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="auto">Also read as it might be relevant<div dir="auto"><a href="http://www.wien2k.at/reg_user/textbooks/README_Constraints.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/README_Constraints.pdf</a><br><br>In simple cases these work well, although they are experimental.</div><div dir="auto"><br></div><div dir="auto">Caveat: normally fixing atomic positions is poor science.<br><div dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Mar 27, 2021, 02:09 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">> I have another query;<br>
> <br>
> If I want to vary only x coordinate while maintaining y & Z coordinate <br>
> to the same value of x, what should I do?<br>
> <br>
> As an example in the desired structure, I want to have (x, x,x) & want <br>
> to vary the only x, what should be the process?<br>
<br>
This depends on your structure and symmetry. Most likely, the position <br>
(x,x,x) is "fixed" by symmetry to have 3 equal values. You can see this <br>
eg. from your forces, that this atom has only ONE force component (LM=1 <br>
0) and a local rotation matrix putting the z-axis into 111 direction.<br>
<br>
In such a case you have to break symmetry. This means: in a new <br>
directory, change (x,x,x) manually to (x,y,y) (and similary to <br>
equivalent atoms if Mult gt.1). Then do init_lapw.<br>
(It could be that positions become inequivalent by this procedure and <br>
you will get more non-equivalent atoms).<br>
Then check your symmetry (eg. in case.outputs, if the position has a <br>
symmetry such that y and z must be identical, or if they can move freely <br>
(check eg. the LM-list in case.outputs: if they include 3 L=1 terms, <br>
they are independent, if they have only 2 L=1 values, they are fixed to <br>
be identical.<br>
<br>
This will allow to manipulate x and y,y (or y,z) individually.<br>
> <br>
> with regards,<br>
> <br>
> <br>
> <br>
> On Sat, 27 Mar 2021 at 12:15, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" rel="noreferrer" target="_blank">pblaha@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" rel="noreferrer" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> Basically the steps are correct.<br>
> <br>
> Only for step (4): if min_lapw works well for your case, you may<br>
> continue. However, remember that the recommended way to optimize<br>
> positions is now:<br>
> run_lapw -min<br>
> <br>
> Regards<br>
> <br>
> Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:<br>
> > Dear Wien2k users,<br>
> ><br>
> > If I want to keep some positions of<br>
> atoms of<br>
> > a primitive cell during force minimization should I follow the<br>
> following<br>
> > steps;<br>
> > (1) put 0 by replacing 1 for the atoms (for all the coordinates<br>
> x, y, z)<br>
> > which I want to remain fixed in case.inM<br>
> > (2) remove file case.tmpM<br>
> > (3) x pairhess<br>
> > (4) min_lapw<br>
> ><br>
> > Looking forward to your reply in this regard.<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>
> ><br>
> > _______________________________________________<br>
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> --------------------------------------------------------------------------<br>
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> <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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</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>