<br><br><div class="gmail_quote">On Wed, Jun 8, 2011 at 11:24 PM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear wien2k users,<div><br></div><div> Lattice param. optimization can be done by using different kind of scripts as implemented in wien2k. Now there is an option corresponding to orthorhombic lattice::</div>
<div> </div><div> [6]VARY A, B and C (3D-case) (orthorhombic lattice)</div><div><br></div><div>Now my question is for this option <b>while A, B and C are varied, is unit cell volume kept constant?</b></div>
<div>If the answer is yes then is there any option in wien2k <b>except that corresponding to constant A:B:C </b>for which both volume and lattice parameter variation can be obtained?</div></blockquote><div><br></div><div>
In addition to my previous mail I want to add the followings:</div><div><br></div><div> [6]VARY A, B and C (3D-case) (orthorhombic lattice)...as it is a 3D case most probably only A, B, C are varied in </div>
<div> such a way that total volume of the unit cell remains constant......but, specially for orthorhombic lattice it may happen that, say after</div><div> removal of some atoms from the initial structure we need to vary A, B and C anisotropically and also the unit cell volume to obtain </div>
<div> minimum energy parameters which corresponds to actual experimentally obtained structure. In that case after removal of some</div><div> atoms from the initial structure, for lattice parameter optimization, which option (among [1] to [8] ) we should use ? </div>
<div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div>Any response in this regard will be very helpful for us. Thanks in advance,</div>
<div><br></div><div>best regards, <br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>
</blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA