<html><head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">A 4D optimization is possible with
WIEN2k 14.2 as you can see in section "5.3 Structure optimization"
of the usersguide [
<a class="moz-txt-link-freetext" 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 class="moz-txt-link-freetext" 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 class="moz-txt-link-freetext" 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>
</div>
<blockquote cite="mid:CAFnCxvehES4Jv8h=z+=aZZbhh6kSkvfLsQyGRX-Begr=u-8+6Q@mail.gmail.com" type="cite">
<div dir="ltr">
<div>Dear,Dr Blaha. I have a question concerning <span id="result_box" class="" lang="en"><span> the</span> <span>4D</span>
<span>optimization</span> in wien2k </span><span id="result_box" class="" lang="en"><span>it is</span></span><span id="result_box" class="" lang="en"><span></span><span></span>
<span class="">run under</span> <span class="">WIEN2k</span>
<span class="">2014</span> <span>if</span> <span>yes</span>
<span class="">what is the procedure</span></span><span id="result_box" class="" lang="en"><span class="">.<br>
</span></span></div>
<span id="result_box" class="" lang="en"><span class=""> Cordially</span></span><span id="result_box" class="" lang="en"><span class=""></span></span>
<div><br>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div style="text-align:center"><span style="color:rgb(0,0,255)">--------------------------------------------------------------------<br>
</span></div>
<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>
<div style="text-align:center"><span style="color:rgb(0,0,255)">---------------------------------</span><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
</blockquote>
</body>
</html>