[Pw_forum] Reg: starting_magnetization

[Duy Le]

They are "starting" values. You can set whatever you want as long as
you get right results. However, for faster convergence, you should use
 educated guesses.

----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Sat, Jun 22, 2013 at 1:47 AM, Peram sreenivasa reddy
<peramsreenivas at gmail.com> wrote:
> Dear Forum,
>                   I have a doubt regarding the 'starting_magnetization'. I
> have X2YZ type magnetic system . My script is shown below..
>
> &system
> ibrav = 2,
> celldm(1) = 12.925725762,
> nat = 4,
> ntyp = 3,
> occupations = 'smearing',
> nspin = 2,
> starting_magnetization(1)=0.7,
> starting_magnetization(2)=0.7,
> smearing = 'methfessel-paxton',
> ecutwfc = 45,
> degauss = 0.02,
> ecutrho =450.0,
> la2F = .true.,
>
> I have three different type of atoms. For each atom am i have to give the
> 'starting_magnetization' option like as shown below....
>
> starting_magnetization(1)=0.7,
> starting_magnetization(2)=0.7,
> starting_magnetization(3)=0.7,
>
> Please suggest me...
>
> Thank you in advance...
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum