<html><body><div><br></div><div><header style="font-size:14px"><div class="-wm-toolbar -wm-mobile -wm-selection"><span>Zpět</span><span title="Odpovědět" class="-wm-popup"></span><span title="Označit" class="-wm-popup -wm-mark"></span><span title="Smazat"></span><span title="Přesunout" class="-wm-popup -wm-move"></span></div></header><section id="-wm-detail" class="-wm-scrolled-top" style="font-size:14px"><div class="-wm-scrollable" style="width:360px;height:512px"><div class="-wm-content"><div class="-wm-message"><div class="-wm-head"><img src="https://i.im.cz/private-avatar/6be7aba869b05ecd061bd77ff52f23ec0d7890f91360a35dc19cfad48b41ad7080ea62f5311a154a/96" class="-wm-portrait"><span class="-wm-date -wm-noprint">Dnes 22:15</span><dl><dd class="-wm-from" style="margin-left:0px"><span style="white-space:nowrap;display:inline-block;max-width:calc(100% - 138px);overflow:hidden;text-overflow:ellipsis;font-size:20px;line-height:1;margin-right:8px">Tomas Kana</span></dd><dt>Komu:</dt><dd class><span class="-wm-vcard"><span style="font-size:14px;padding:0px 4px" class="-wm-popup -wm-vcard -wm-plain -wm-compact" title>wien@zeus.theochem.tuwien.ac.at</span></span></dd></dl><div class="-wm-subject-row"><div class="-wm-marked"></div><h2>Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a</h2></div></div><div class="-wm-line"></div><div class="-wm-body -wm-apply-styles"><aside>Dear Shamik, </aside><aside>If I understand you correctly then I suggest </aside><aside>to visualise better your energy-volume curve. </aside><aside>Try this (it works for me): </aside><aside>1. Keep c/a and b/a experimental ones and </aside><aside>run x optimize option 1 and make an energy-volume curve by modifying he option </aside><aside>save_lapw -d ../$i $i </aside><aside>in the file optimize.job that is produced by </aside><aside>x optimize. </aside><aside>2. For each separated directory run_lapw </aside><aside>and collect all the scf files to one one directory and visualise the resulting energy-volume curve by e<span style="background-color:transparent">plot -t vol </span></aside><aside>3. In each separated directory optimize c/a </aside><aside> at constant volume and b/a. Again collect </aside><aside>all scf files and visualise both "experimental" and "relaxed" energy volume curve in one plot. You will probably note and understand the difference between the two mimimums. </aside><aside>4. Do the same optimization for b/a at constant volume and c/a and draw the three </aside><aside>energy-volume curves together. Their minima could again differ. </aside><aside>Repeat 3 and 4 until the resulting e-v curve does not substantially differ from the preceding one. </aside><aside>Alternatively you may use the package OrthoOpt from wien2k goodies. </aside></div></div></div></div></section></div></body></html>