[Pw_forum] NiZn ferrite - magnetic moment
chaitanya varma
chvar81 at yahoo.co.in
Tue Oct 6 05:33:22 CEST 2015
Respected AriesThank you, i will check for convergence and see whether i can use PAW without LDA+U for this system.regards Chaitanya Varma M
On Monday, 5 October 2015 7:52 PM, Arles V. Gil Rebaza <arvifis at gmail.com> wrote:
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 advanceRegards Chaitanya Varma MAssistant ProfessorGITAM universityVisakhapatnamIndia Chaitanya Varma M
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