[Pw_forum] NiZn ferrite - magnetic moment

Arles V. Gil Rebaza arvifis at gmail.com
Mon Oct 5 16:14:05 CEST 2015


Dear Chaitanya, are you sure that this values, describe fine your system
ecutwfc = 80 ,
ecutrho = 320
Have your test the convergence of this parameters.

And your calculation crahs because:  forces for this U_projection_type not
implemented. with PAW pseudopotentials

Best

Arles V. Gil Rebaza
IFLP-Argentina.

2015-10-05 2:14 GMT-03:00 chaitanya varma <chvar81 at yahoo.co.in>:

> Respected all,
> I tried to work out magnetization of ni-Zn ferrite (Ni0.5Zn0.5Fe2O4) using
> vc-relax run.
> From experimental data and my work on Ni-Zn ferrite (bulk & nanopowders)
> the magnetic moment is 2.5 bohr magnetons for formula unit or 20 bohr
> magnetons per unit cell (8 molecular formulas).
> but I am getting 0.03 bohr magnetons.
>
> Please give me suggestions to improve the calculation.
>
>  &CONTROL
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                   wf_collect = .true. ,
>                       outdir = '/home/mcv/build/qe/' ,
>                       wfcdir = '/home/mcv/build/qe/' ,
>                   pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/'
> ,
>                       prefix = 'Ni-Zn' ,
>                  lkpoint_dir = .true. ,
>                      disk_io = 'high' ,
>                    verbosity = 'high' ,
>  /
>  &SYSTEM
>                        ibrav = 2,
>                    celldm(1) = 15.87842,
>                          nat = 56,
>                         ntyp = 5,
>                      ecutwfc = 80 ,
>                      ecutrho = 320 ,
>                         nbnd = 440,
>                  occupations = 'smearing' ,
>                      degauss = 0.02 ,
>                     smearing = 'marzari-vanderbilt' ,
>                        nspin = 2 ,
>    starting_magnetization(1) = 1,
>    starting_magnetization(2) = 1,
>    starting_magnetization(4) = 1,
>                   lda_plus_u = .true. ,
>              lda_plus_u_kind = 1 ,
>                 Hubbard_U(1) = 4.5,
>                 Hubbard_U(2) = 4.5,
>                 Hubbard_U(4) = 4.0,
>                Hubbard_J0(1) = 1.0,
>                Hubbard_J0(2) = 1.0,
>                Hubbard_J0(4) = 1.0,
>            U_projection_type = 'ortho-atomic' ,
>  /
>  &ELECTRONS
>            scf_must_converge = .true. ,
>                  mixing_mode = 'local-TF' ,
>                  mixing_beta = 0.5 ,
>              diagonalization = 'david' ,
>  /
>  &IONS
>                 ion_dynamics = 'bfgs' ,
>  /
>  &CELL
>                cell_dynamics = 'bfgs' ,
>                  cell_dofree = 'xyz' ,
>  /
> ATOMIC_SPECIES
>   FeT   55.84500  Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
>   FeO   55.84500  Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
>   ZnT   65.38200  Zn.pbesol-spn-kjpaw_psl.0.3.1.UPF
>   NiO   58.69340  Ni.pbesol-spn-kjpaw_psl.0.3.1.UPF
>     O   15.99940  O.pbesol-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
>   ZnT      0.000000000    0.000000000    0.000000000
>   FeO      0.625000000    0.625000000    0.625000000
>     O      0.382500000    0.382500000    0.382500000
>   ZnT      0.000000000    0.500000000    0.500000000
>   FeT      0.500000000    0.500000000    0.000000000
>   ZnT      0.500000000    0.000000000    0.500000000
>   FeT      0.750000000    0.250000000    0.750000000
>   ZnT      0.250000000    0.250000000    0.250000000
>   FeT      0.250000000    0.750000000    0.750000000
>   FeT      0.750000000    0.750000000    0.250000000
>   NiO      0.375000000    0.875000000    0.125000000
>   FeO      0.875000000    0.125000000    0.375000000
>   NiO      0.125000000    0.375000000    0.875000000
>   FeO      0.875000000    0.375000000    0.125000000
>   NiO      0.375000000    0.125000000    0.875000000
>   FeO      0.125000000    0.875000000    0.375000000
>   FeO      0.625000000    0.125000000    0.125000000
>   FeO      0.375000000    0.375000000    0.625000000
>   FeO      0.875000000    0.625000000    0.875000000
>   NiO      0.875000000    0.875000000    0.625000000
>   FeO      0.375000000    0.625000000    0.375000000
>   FeO      0.125000000    0.625000000    0.125000000
>   FeO      0.625000000    0.375000000    0.375000000
>   FeO      0.625000000    0.875000000    0.875000000
>   FeO      0.125000000    0.125000000    0.625000000
>     O      0.617000000    0.117490000    0.882500000
>     O      0.117000000    0.882500000    0.617000000
>     O      0.882500000    0.617000000    0.117400000
>     O      0.132490000    0.632440000    0.367500000
>     O      0.867500000    0.867500000    0.867500000
>     O      0.632440000    0.367500000    0.132490000
>     O      0.367500000    0.132490000    0.632440000
>     O      0.632440000    0.132490000    0.367500000
>     O      0.132490000    0.367500000    0.632440000
>     O      0.367500000    0.632440000    0.132490000
>     O      0.117490000    0.617000000    0.882500000
>     O      0.617000000    0.882500000    0.117490000
>     O      0.882500000    0.117490000    0.617000000
>     O      0.382500000    0.882500000    0.882500000
>     O      0.617400000    0.617400000    0.382500000
>     O      0.117490000    0.382500000    0.117490000
>     O      0.132490000    0.132490000    0.867500000
>     O      0.867500000    0.367500000    0.367500000
>     O      0.632440000    0.867500000    0.632440000
>     O      0.632440000    0.632440000    0.867500000
>     O      0.132490000    0.867500000    0.132490000
>     O      0.117490000    0.117490000    0.382500000
>     O      0.617000000    0.382500000    0.617000000
>     O      0.882500000    0.382500000    0.882500000
>     O      0.382500000    0.617000000    0.617000000
>     O      0.367500000    0.867500000    0.367500000
>     O      0.867500000    0.132490000    0.132490000
>     O      0.867500000    0.632440000    0.632440000
>     O      0.382500000    0.117490000    0.117490000
>     O      0.882500000    0.882500000    0.382500000
>     O      0.367500000    0.367500000    0.867500000
> K_POINTS automatic
>   2 2 2   0 0 0
>
>
>
>
> output:
>
> the Fermi energy is    53.2651 ev
>
> !    total energy              =   -2218.66130831 Ry
>      Harris-Foulkes estimate   =   -2218.66130763 Ry
>      estimated scf accuracy    <       0.00000058 Ry
>
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =    1192.62745201 Ry
>      hartree contribution      =     297.83302631 Ry
>      xc contribution           =    -559.63726865 Ry
>      ewald contribution        =   -3155.81007331 Ry
>      Hubbard energy            =       6.33152703 Ry
>      smearing contrib. (-TS)   =      -0.00597170 Ry
>
>      total magnetization       =    -0.02 Bohr mag/cell
>      absolute magnetization    =     0.03 Bohr mag/cell
>
>      convergence has been achieved in  16 iterations
>
>      Forces acting on atoms (Ry/au):
>
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine force_hub (1):
>       forces for this U_projection_type not implemented
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> Thank you in advance
> Regards
> Chaitanya Varma M
> Assistant Professor
> GITAM university
> Visakhapatnam
> India
>
> Chaitanya Varma M
>
>
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> Pw_forum at pwscf.org
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>



-- 
###--------->   Arles V.   <---------###
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