[gpaw-users] convergence error for spin polarized calculation

[Jens Jørgen Mortensen]

On 02/08/2018 07:34 AM, Punit Kumar via gpaw-users wrote:
> Hello gpaw users
>
> I am trying to do spin polarized calculation for la2o3 surface which 
> is 3 layers deep. I have constructed my surface using surface function 
> of spacegroup module.

Something like this works (essentially as many default parameters as 
possible):

     a = read('3_layer.out')
     a.calc = GPAW(mode=PW(600),
                 xc='RPBE',
                 kpts=(6,6,1),
                 txt='3.out')

If you want to do a spin-polarized calculation you need to set the 
initial magnetic moments like this:

     a.set_initial_magnetic_moments([1, 0, 1, ...])

before starting the calculation.

Jens Jørgen

>
> >>> surface0001 = surface(bulk, (0,0,1), 3, vacuum=15)
> >>> surface0001.center(axis=2)
> >>> surface0001.set_pbc((True, True, True))
> >>> cell = surface0001.get_cell()
>
> Then I have rotated my structure to make it O-terminated.
> y1 = [0,1,0]
> y2 = [0,-1,0]
> z1 = [0,0,1]
> z2 = [0,0,-1]
>
> >>> surface0001.rotate(y1,y2,z1,z2)
>  After that I started my calculation and set my gpaw calculator as
>
> >>> calc = GPAW(mode=PW(600), xc='RPBE', spinpol=True, kpts=(6,6,1), 
> nbands=nbands, mixer=MixerSum(0.02, 5, 100), 
> occupations=FermiDirac(0.1, fixmagmom=True), eigensolver='rmm-diis', 
> symmetry={'point_group': False}, convergence={'energy': 1.0e-5, 
> 'density': 1.0e-5}, maxiter=300, txt='3_layer.out' )
>
> But my calculation was failed to converge. Below I have attached my 
> output file. Can any one help me in figuring out where am I doing wrong?
>
> With Regards
> Punit
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users