<div dir="ltr"><br><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">shamik chakrabarti</b> <span dir="ltr"><<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>></span><br>
Date: Wed, Jun 19, 2013 at 6:52 PM<br>Subject: Fwd: [Wien] Question regarding volume optimization<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<br><br><div dir="ltr"><br><br><div class="gmail_quote"><div class="im">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">shamik chakrabarti</b> <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span><br>
</div><div class="im">
Date: Wed, Jun 19, 2013 at 6:51 PM<br>Subject: Re: [Wien] Question regarding volume optimization<br></div><div><div class="h5">To: Shamik Chakrabarti <<a href="mailto:shamikiitkgp@gmail.com" target="_blank">shamikiitkgp@gmail.com</a>><br>
<br><br><div dir="ltr">
Dear Stefan Cottenier Sir,<div><br></div><div> I have another question regarding optimization of a,b,c (3D case) using "option 6". We can generate several structures by varying say 1% of the initial lattice parameters. Then my question is</div>
<div><br></div><div>(1) how those 3 lattice parameters are varied to generate structures?</div><div>say, two successive files case_abc_10 & case_abc_9....what will be the correlation of lattice parameters of this two file? </div>
<div><br></div><div>(2) Is this 3D case is a better option for orthorhombic lattice than variation of volume, c/a and then b/a successively?</div><div><br></div><div>Looking forward to your response. Thanks in advance.</div>
<div><br></div><div>with regards,</div><div><br></div></div><div><div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Jun 19, 2013 at 4:50 PM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">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"><div><div><div dir="ltr"><br><br><div class="gmail_quote">---------- Forwarded message ----------<br>
From: <b class="gmail_sendername">shamik chakrabarti</b> <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span><br>
Date: Wed, Jun 19, 2013 at 4:50 PM<br>Subject: Re: [Wien] Question regarding volume optimization<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<br><br><div dir="ltr">Dear Stefaan Cottenier Sir,<div><br></div><div> Thank you very much for your response. We got our answer.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><div>
<div><br><br><div class="gmail_quote">
On Wed, Jun 19, 2013 at 3:03 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I have a query regarding volume optimization in wien2k. "Option 1"<br>
optimizes the volume by keeping a:b:c = constant. Now my question is:<br>
<br>
in which case this "Option 1" is applicable?...is it only applicable for<br>
cubic symmetry?<br>
</blockquote>
<br></div>
You can use it for any crystal. Very often, the total energy will depends much more on the volume than on the c/a- or b/a-ratio.<br>
<br>
The difference between cubic and other crystals is that for a cubic crystal it is meaningless to vary anything else than the volume.<br>
<br>
Similarly, for a tetragonal crystal you can change the volume and c/a, but not b/a. For an orthorombic crystal can change volume, c/a, b/a. Etc.<br>
<br>
Stefaan<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div></div></div><div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>Kharagpur 721302<br>
INDIA
</div></div>
</div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA
</div>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA
</div>
</div></div></div></div></div><div><div class="h5"><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>Kharagpur 721302<br>
INDIA
</div></div></div>
</div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA
</div>