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<body><p>Dear Adil, </p><p>In addition to the procedure Gavin has suggested you can use the </p><p>three scripts of the package OrthoOpt available at the Wien2k web page: </p><p>http://www.wien2k.at/reg_user/unsupported/OrthoOpt/ </p><p>You copy all three scripts to your local directory and running </p><p>source volumeOrtho </p><p>or just </p><p>./volumeOrtho </p><p>It will employ the scripts cellShapeOrtho and compute.job </p><p>stored in your case directory. </p><p>In this way, you can get the 3D minimum for lattice parameters a,b,c. </p><p>Before doing so, you should make multiple copies your case directory</p><p> and change the angle gamma in each of them. </p><p>Then, you can run volume Ortho </p><p>for different values of the gamma angle and make a plot and determine </p><p>a minimum. </p><p>HTH </p><p>Tomas </p><p><br></p><p>---------- Původní zpráva ----------<br>Od: Gavin Abo <gsabo@crimson.ua.edu><br>Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>Datum: 10. 5. 2016 3:16:06<br>Předmět: Re: [Wien] optimisation 4 D</p><br><blockquote><div style="color: #000000; background-color: #FFFFFF">
<div>A 4D optimization is possible with
WIEN2k 14.2 as you can see in section "5.3 Structure optimization"
of the usersguide [
<a href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> ], where it
has:<br>
<i><br>
</i><i>VARY A, B, C and Gamma (</i><i><font color="#ff0000">4D</font></i><i>-case)
(monoclinic lattice)</i><i><br>
</i><i><br>
</i><i>For optimization of more degrees of freedom (2-</i><i><font color="#ff0000">4</font></i><i> lattice parameters), you can
use the corresponding option and for analysis of the data the
script parabolfit_lapw together with the program eosfit6.</i><br>
<br>
The procedure is described in the same usersguide section.<br>
<br>
However, keep in mind that just because the program can do it
doesn't necessarily mean that your computer can handle the
calculations. The number of calculations needed increases for
each additional dimension [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10777.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10777.html</a>
,
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10509.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10509.html</a>
]. So the computer hardware might need to increase accordingly
from a single desktop to a large cluster as the optimization goes
from 1D to 4D, respectively.<br>
<br>
On 5/9/2016 12:16 PM, ADIL ES-SMAIRI wrote:<br>
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<div>Dear,Dr Blaha. I have a question concerning <span lang="en"><span> the</span> <span>4D</span>
<span>optimization</span> in wien2k </span><span lang="en"><span>it is</span></span><span lang="en">
<span>run under</span> <span>WIEN2k</span>
<span>2014</span> <span>if</span> <span>yes</span>
<span>what is the procedure</span></span><span lang="en"><span>.<br>
</span></span></div>
<span lang="en"><span> Cordially</span></span>
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-- <br>
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<div style="text-align:center"><span style="font-family:monospace,monospace"><span style="color:rgb(0,0,255)">Adil ES-SMAIRI<br>
</span></span></div>
<div style="text-align:center"><span style="font-family:monospace,monospace"><span style="color:rgb(0,0,255)">PhD Student at
university of Sultan Moulay Slimane</span></span></div>
<div style="text-align:center"><span style="font-family:monospace,monospace"><span style="color:rgb(0,0,255)">Departement of
physic-Beni Mellal <br>
</span></span></div>
<div style="text-align:center"><span style="color:rgb(0,0,255)"><span style="font-family:monospace,monospace">Tel:
+212 673 445 992</span><br>
</span></div>
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