<div dir="ltr">Dear Stefaan Cottenier Sir,<div><br></div><div> Thank you for your response. It will be helpful for us.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Thu, Jun 20, 2013 at 2:05 AM, 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 class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I have another question regarding optimization of a,b,c (3D case)<br>
using "option 6". We can generate several structures by varying say 1%<br>
of the initial lattice parameters. Then my question is<br>
<br>
(1) how those 3 lattice parameters are varied to generate structures?<br>
say, two successive files case_abc_10 & case_abc_9....what will be the<br>
correlation of lattice parameters of this two file?<br>
</blockquote>
<br></div>
By 'x optimize' you only prepare input (structure) files, you don't start calculations. Hence, it is cheap to experiment with this and find out for yourself how the structures are prepared.<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
(2) Is this 3D case is a better option for orthorhombic lattice than<br>
variation of volume, c/a and then b/a successively?<br>
</blockquote>
<br></div>
There is no fundamental difference. These are two ways of going through the same 3D space, only using different 'coordinates'. One advantage of option 6 is that it does everything at once, without need for manual intervention. An advantage of combining option 1+3+4 is that it might be more intuitive to know in which ranges you should search.<div class="HOEnZb">
<div class="h5"><br>
<br>
Stefaan<br>
<br>
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</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
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