[Pw_forum] regarding starting magnetization

[Giuseppe Mattioli]

Dear Hardev Singh
You only need to give a starting value to the Cr atom, in order to break the spin symmetry. You may also assign a tot_magnetization value, e.g., if 
you want to test different configurations of the magnetic Cr center, but it is not necessary, and should be done only after a first optimization of the 
system with the unconstrained magnetization.

>                     smearing = 'gaussian' ,

It ensures a better scf convergence. Use 'mv' or 'mp' only after optimization (and only if your system is a metallic one).

HTH
Giuseppe



On Wednesday, April 08, 2015 12:25:41 PM Hardev Singh wrote:
>  Dear QE users
> 
> let us suppose that I doped GaP with Cr atom using 2*2*2 supercell, how we
> will write the starting_magnetization/total_magnetization ? Is it write one
> time or for all atoms Ga, P and Cr like that
> starting_magnetization (1)= 0.6 for Ga
> starting_magnetization (2)= 0.6 for P
> starting_magnetization (3)= 0.6 for Cr
> 
>  please correct the following segment:
> 
> &SYSTEM
>                        ibrav = 2,
>                    celldm(1) = 10.41 ,
>                          nat = 64,
>                         ntyp = 3,
>                      ecutwfc = 40 ,
>                      ecutrho = 400 ,
>                  occupations = 'smearing' ,
>                      degauss = 0.01 ,
>                     smearing = 'methfessel-paxton' ,
>                        nspin = 2,
>    starting_magnetization(1) = 0.6,

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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