<div dir="auto"><div><div>Please be more specific, since .min_hess is irrelevant for MSR1a, and -fc 20 does not make sense. Are you using -min or mini ? Which version? Why are you fixing atoms, it is typically a very bad idea and does not make things faster? Why are you not using a cell with inversion symmetry?</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Wed, May 7, 2025, 03:21 Hadjer MEZIANI via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear wien2k users, <div><span style="font-family:Calibri,sans-serif;font-size:11pt">I am
performing geometry minimization (MSR1a) of the TiO₂ surface to relax the top
layer while keeping the bottom layers fixed, using WIEN2k_24.1. I followed
these steps:</span></div><div>1-Generate struct</div><div>2- init-lapw</div><div>3-mini.positions(w2web) and i edit case.inM after that i run pairhase; copy .minpair to .minrestart and delete .min_hess. </div><div>4- run scf with activate optimize positions(MSR1a) with -fc 20.</div><div><span style="font-family:Calibri,sans-serif;font-size:11pt">I
constrained the atoms in the bottom layers by setting `delta=0`, but these atoms
are still displaced during the minimization.</span></div><div><span style="font-family:Calibri,sans-serif;font-size:11pt"><br></span></div><div>.inM file in the following way: </div><div>PORT 2.00 0.35 2.00 # PORT/NEWT; tolf, Initial Trust Radius, tolfa<br>0.0 0.0 0.0 1.0 #Atom 1 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 2 Generated by pairhess<br>1.0 1.0 1.0 1.0 #Atom 3 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 4 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 5 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 6 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 7 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 8 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 9 Generated by pairhess<br>1.0 1.0 1.0 1.0 #Atom 10 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 11 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 12 Generated by pairhess<br>1.0 1.0 1.0 1.0 #Atom 13 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 14 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 15 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 16 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 17 Generated by pairhess<br>1.0 1.0 1.0 1.0 #Atom 18 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 19 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 20 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 21 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 22 Generated by pairhess<br>1.0 1.0 1.0 1.0 #Atom 23 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 24 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 25 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 26 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 27 Generated by pairhess<br>1.0 1.0 1.0 1.0 #Atom 28 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 29 Generated by pairhess<br>0.0 0.0 0.0 1.0 #Atom 30 Generated by pairhess<br></div><div><span style="font-family:Calibri,sans-serif;font-size:11pt">For
example, atom 1 has changed position even though it was fixed in `.inM`. See
output:</span></div><div>--- atom dependend parameter POS -----------<br>in 1 files:<br>:POS001: ATOM -1 X,Y,Z = 0.50000 0.00000 0.04398 MULT= 1 ZZ= 22.000 Ti<br>:POS001: ATOM -1 X,Y,Z = 0.50000 1.00000 0.04397 MULT= 1 ZZ= 22.000 Ti<br>:POS001: ATOM -1 X,Y,Z = 0.50000 1.00000 0.04396 MULT= 1 ZZ= 22.000 Ti<br>:POS001: ATOM -1 X,Y,Z = 0.50000 1.00000 0.04389 MULT= 1 ZZ= 22.000 Ti<br>:POS001: ATOM -1 X,Y,Z = 0.50000 0.00000 0.04382 MULT= 1 ZZ= 22.000 Ti<br>:POS001: ATOM -1 X,Y,Z = 0.50000-0.00000 0.04337 MULT= 1 ZZ= 22.000 Ti<br></div><div>...... </div><div>My question is: how can i keep positions of these atoms unchanged during structure minimzation!</div><div>Any suggesting are highly welcome</div><div>Thank you in advence </div><div>M. Hadjer</div><table cellpadding="0" style="border-spacing:0px;line-height:20px;font-family:"Google Sans",Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:14px"><tbody><tr><td colspan="2" style="vertical-align:top;width:auto;padding:2px 0px"><span style="vertical-align:top"><br><br></span></td></tr></tbody></table><div> </div><div><br></div></div>
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