<div dir="ltr"><div>Respected Lorenzo sir,<br></div> Thanks for your replay but my question was how to fix the proper LAMBDA value for any constrained system as the energy is increasing with increase in lambda value.Please suggest me something regarding lambda.<br>
<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Mar 3, 2014 at 5:54 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><div class="">
<div>On 03/03/2014 12:39 PM, paresh rout
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>Dear all,<br>
</div>
I am doing spin polarized calculations on a
multiferroic compound . In some cases I am doing constrained
magnetic calculations to get the Low-spin and High-spin state
. For this I am using<br>
constrained_magnetization='atomic'<br>
starting_magnetization(1) = 5.0<br>
starting_magnetization(2) = -3.0<br>
starting_magnetization(3) = 0.0<br>
starting_magnetization(4) = 0.0<br>
lambda =0,5,10,20,25,........etc<br>
</div>
<br>
</div>
</blockquote>
<br>
<br></div>
+--------------------------------------------------------------------<br>
Variable: starting_magnetization(i), i=1,ntyp<br>
<br>
Type: REAL<br>
Description: starting spin polarization on atomic type 'i' in
a spin<br>
polarized calculation.<font color="#ff0000"><b>
Values range between -1 (all spins</b><b><br>
</b><b> down for the valence electrons of atom
type 'i') to 1</b><b><br>
</b><b> (all spins up)</b></font>. Breaks the
symmetry and provides a starting<br>
point for self-consistency. The default value is
zero, BUT a<br>
value MUST be specified for AT LEAST one atomic
type in spin<br>
polarized calculations, unless you constrain the
magnetization<br>
(see "tot_magnetization" and
"constrained_magnetization").<br>
Note that if you start from zero initial
magnetization, you<br>
will invariably end up in a nonmagnetic (zero
magnetization)<br>
state. If you want to start from an
antiferromagnetic state,<br>
you may need to define two different atomic
species<br>
corresponding to sublattices of the same atomic
type.<br>
starting_magnetization is ignored if you are
performing a<br>
non-scf calculation, if you are restarting from a
previous<br>
run, or restarting from an interrupted run.<br>
If you fix the magnetization with
"tot_magnetization",<br>
you should not specify starting_magnetization.<br>
+--------------------------------------------------------------------<br>
<br>
<br>
kind regards<span class="HOEnZb"><font color="#888888"><br>
<br>
<pre cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5</pre>
</font></span></div>
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