<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
Thank you for this hint Dr. Rebaza. You are absolutely right using
the total_magnetization flag for this system.<br>
Neither non-collinear magnetization nor spin-orbit coupling is
required for my calculations, therefore <br>
we can set nspin to 2 and fix only the magnitude of the
magnetization, because without spin orbit,<br>
no direction is preferred. <br>
<br>
The &cell and &ions namelists are simply set in my 'master
template file' I use for all calculations on a<br>
system. In case of a simple scf calculation, these cards are ignored
anyways...so I just keep them in the<br>
input file. <br>
<br>
Thanks again for the paper, they did exactly what I needed to know
:)<br>
<br>
In case anyone is interested in more information on that stoner
stuff, this is the book you want to have a look at:<br>
<a class="moz-txt-link-freetext" href="http://link.springer.com/book/10.1007%2F978-3-642-82499-9">http://link.springer.com/book/10.1007%2F978-3-642-82499-9</a><br>
<br>
<br>
Best regards from Germany,<br>
<br>
Rene Wirnata<br>
<br>
<div class="moz-cite-prefix">Am 7/24/2014 12:00 AM, schrieb Arles V.
Gil Rebaza:<br>
</div>
<blockquote
cite="mid:CABEdBFO9YTD5VSX=sUcxWsi35GjaT+AyF_DFktBSVejtZRnR4w@mail.gmail.com"
type="cite">
<div dir="ltr"><span
style="font-family:arial,sans-serif;font-size:13px">Hi Rene
Wirnata, I think that you must to obtaind the total energy
(Et) vs total magnetic moment (MT) and fot with a curve of 4to
order (Ax^4 + Bx^2+C). The coeficient of the cuadratic term
(B) is related with the stones parameter. So, to get this
curve you must to do scf calculations for each MT value using
fixed spin calculations (use "total_magnetization" in QE).</span>
<div>
<font face="arial, sans-serif">Maybe this paper could help
you: </font><span style="font-family:arial,sans-serif"><a
moz-do-not-send="true"
href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.014416">http://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.014416</a></span>
<div>
<div><span
style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div>
<div><span
style="font-family:arial,sans-serif;font-size:13px">In
your input file,</span><span
style="font-family:arial,sans-serif"> if you are doing
SCF calculation, why you use </span></div>
<div><span style="font-family:arial,sans-serif"> </span><font
face="arial, sans-serif">&cell</font></div>
<div><font face="arial, sans-serif"> press_conv_thr = 0.1</font></div>
<div><font face="arial, sans-serif">these tag is for
vc-relax calculations</font></div>
<div><br>
</div>
<div> why ...</div>
<div>
<div>&electrons</div>
<div> mixing_mode='TF'</div>
</div>
<div>try with the default setting "plain"</div>
<div><br>
</div>
<div>
<div>nspin = 4 .... are you performing
non-collinear calculations.??</div>
</div>
<div><br>
</div>
<div>I hope I've helped </div>
<div><br>
</div>
<div>Best.</div>
<div><br>
</div>
<div>Dr. Arles V. Gil Rebaza</div>
<div>Instituto de Física La Plata</div>
<div>Argentina.</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">2014-07-23 11:44 GMT-03:00 Rene Wirnata
<span dir="ltr"><<a moz-do-not-send="true"
href="mailto:renewirnata@gmx.de" target="_blank">renewirnata@gmx.de</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF"> Hi @ all!<br>
<br>
Unfortunately I couldn't find anything on this topic with
google, so I have to ask here:<br>
<br>
Currently, I try to test the stoner criterion for the
Al5Fe2 system and therefore I set<br>
<b><i>"constrained_magnetization = 'total',
fixed_magnetization(3) = i, lambda = 1.d0"</i></b><br>
where i = {0.0 .. 2.2}. This setup will first of all tell
me in the output file that I have to <br>
set <b>nspin = 4</b>, setting it to sth. else won't work,
I already tested. Now the problem is <br>
none of these calculations will converge doing max. 100
iterations. Even if I set <br>
<b>lambda =</b><b> 0.1</b>, there's no big change as you
can see in the output files. <br>
<br>
Further, the documentation tells me:<br>
a) for LDA potentials use <b>tot_magnetization</b>,
--> mine is GGA, so stay with <b>contrained_mag</b><b>...</b><br>
b) if I used <b>tot_magnetization</b> then I shouldn't
use <b>starting_magnetization</b>, so maybe this <br>
could help? But to what number should I set it, because
for every atom in my cell it will<br>
become different during the iterations.<br>
<br>
Unfortunately, no one in my institut ever did such
calculations before and I am<br>
myself still a total beginner with pwscf, so pls excuse if
the question is stupid :).<br>
<br>
Thanks a lot in advance!<br>
<br>
Best regards from Germany,<br>
<br>
Rene Wirnata<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
-- <br>
Attachements see here:<br>
<a moz-do-not-send="true"
href="https://www.dropbox.com/sh/zxr7phpxdngo0zl/AABWJEqMog7eawxvTec9FH7pa"
target="_blank">https://www.dropbox.com/sh/zxr7phpxdngo0zl/AABWJEqMog7eawxvTec9FH7pa</a><br>
</font></span></div>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a moz-do-not-send="true" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</blockquote>
</div>
<br>
<br clear="all">
<div><br>
</div>
-- <br>
###---------> Arles V. <---------###
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</body>
</html>