<div dir="ltr">How can i find the starting magnetization value for Fe2O3 in DFT+U calculations?</div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 12, 2015 at 6:51 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear K. Krishna<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. Values range between -1 (all spins<br>
down for the valence electrons of atom type 'i') to 1<br>
(all spins up). 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>
In the spin-orbit case starting with zero<br>
starting_magnetization on all atoms imposes time reversal<br>
symmetry. The magnetization is never calculated and<br>
kept zero (the internal variable domag is .FALSE.).<br>
+--------------------------------------------------------------------<br>
<br>
HTH<br>
Giuseppe<br>
<br>
On Monday, October 12, 2015 06:32:06 PM you wrote:<br>
> what value can i give as starting magnetization for Fe2O3 in DFT+U<br>
> calculations. can i give any random value?<br>
><br>
><br>
><br>
><br>
><br>
> Thanks and Regards,<br>
> K.Krishna<br>
> JRF, CSIR-SERC<br>
> India<br>
<br>
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<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
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ResearcherID: F-6308-2012<br>
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