[Pw_forum] NiZn ferrite - magnetic moment

chaitanya varma chvar81 at yahoo.co.in
Mon Oct 5 07:14:54 CEST 2015


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 advanceRegards Chaitanya Varma MAssistant ProfessorGITAM universityVisakhapatnamIndia Chaitanya Varma M  
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