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<div class="moz-cite-prefix">On 03/03/2014 12:39 PM, paresh rout
wrote:<br>
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cite="mid:CANRJWo90ywWxq5478Y5qvY6oR0eg1bgmxHvxa8Maqs7saJ7Fbw@mail.gmail.com"
type="cite">
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<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>
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<br>
<br>
+--------------------------------------------------------------------<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<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5</pre>
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