<div dir="ltr"><div><div><div>Thank you very much for a hint.<br><br></div>I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)" are well optimised then why I do need to optimise all of them again.<br><br><br></div>Now I see, B/A scaling will give us optimised b, then C/A scaling will give us optimised C and finally optimised v(=a*b*c) will give us optimised "a".<br></div><div>Using optimised a,b,c structure relaxation will be done.</div><div><br></div><div><br></div>I should be fine to optimised an orthorhombic cell. Is it?<br><div><br> </div><div><br></div><div><br></div><div>Regards</div><div>Bhamu</div><div><br></div><div><div><div><div class="gmail_extra"><div class="gmail_quote">On Fri, Oct 13, 2017 at 11:18 AM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)<br>
so what is the problem ?<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von Dr. K. C. Bhamu [<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>]<br>
Gesendet: Freitag, 13. Oktober 2017 00:42<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] optimization of an orthorhombic cell<br>
<br>
Dear List,<br>
<br>
<br>
Could you please help me to get optimize lattice parameters from the procedure that I followed as mentioned below:<br>
<br>
<br>
<br>
The procedure is a four-step task what I am following:<br>
<br>
The original lattice parameters were: a, b, c=16.763005, 24.803600, 16.320431 >> vol 6785.64777697697 bohr^3.<br>
<br>
<br>
1. VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)<br>
<br>
getting below optimized data:<br>
==============================<wbr>============================<br>
Lowest point on X-axis is = -1.615800<br>
Minimum value of B/A is = 1.455755<br>
Minimum value of ENE is = -339059.104498 Ry<br>
==============================<wbr>============================<br>
Value of A is = 16.85428 bohr ; 8.91890 Ang<br>
Value of B is = 24.53569 bohr ; 12.98373 Ang<br>
Value of C is = 16.40929 bohr ; 8.68342 Ang<br>
==============================<wbr>============================<br>
Initial value of B/A is = 1.479663<br>
Conv. Unit Cell Vol = 6785.7557 bohr^3 ; **********Ang^<br>
<br>
<br>
2. Volume optimization using option 1 in "x optimize" and then calculating new volume from eplot option.<br>
<br>
<br>
Query: Step two is giving optimized volume but I do not know how to calculate lattices parameters from a single volume<br>
value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)"?<br>
<br>
<br>
The original cell volume and lattice parameters are mentioned at the beginning.<br>
<br>
and the new volume from step two is: 6815.3427 bohr^3<br>
<br>
<br>
<br>
The above same query is for the remaining process:<br>
<br>
3. optimization of C/A<br>
<br>
4. optimization of V.<br>
<br>
<br>
*5 At the final step I will do structural relaxation (min_.....).<br>
<br>
<br>
Could you please advice me how to proceed?<br>
<br>
<br>
<br>
Kind regards,<br>
Bhamu<br>
<br>
<br>
<br>
<br>
<br>
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</blockquote></div><br></div></div></div></div></div>