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