[QE-users] CoFe2O4 input file

[Minho Lee]

Dear Hamed Asadi,

I just made CoFe2O4 Structure using materials square(http://www.matsq.com <http://www.matsq.com/>)  crystal builder

Built structure and input script are as follows,

(Please check them before use)


1) Atomic positions (attached cif file)




2) Input script for pw.x (this script is automatically generated, so it is safe to modify this script before submit)


&CONTROL
calculation = 'scf'
nstep = 1
prefix = 'VLAB'
outdir = './output/'

pseudo_dir = "./"
/
&SYSTEM
ecutwfc = 44.0991708
ecutrho = 176.3966832
occupations = 'smearing'
lda_plus_u = .FALSE.
nat = 56
ntyp = 3
ibrav = 0
degauss = 0.01
Hubbard_U(1) = 0
Hubbard_U(2) = 0
Hubbard_U(3) = 0

/
&ELECTRONS
mixing_mode = 'plain'
mixing_beta = 0.3
scf_must_converge = .FALSE.
electron_maxstep = 200

/
&IONS

/
&CELL

/
K_POINTS {automatic}
3 3 1 0 0 0 

ATOMIC_SPECIES
Co 58.933195 Co.UPF
Fe 55.845 Fe.UPF
O 15.9994 O.UPF


CELL_PARAMETERS {angstrom}
8.35 0 0
0 8.35 0
0 0 8.35

ATOMIC_POSITIONS {angstrom}
Co 0 0 0
Co 0 4.175 4.175
Co 4.175 4.175 0
Co 4.175 0 4.175
Co 6.262499999999999 2.0875 6.262499999999999
Co 2.0875 2.0875 2.0875
Co 2.0875 6.262499999999999 6.262499999999999
Co 6.262499999999999 6.262499999999999 2.0875
Fe 5.21875 5.21875 5.21875
Fe 3.1312499999999996 7.3062499999999995 1.04375
Fe 7.3062499999999995 1.04375 3.1312499999999996
Fe 1.04375 3.1312499999999996 7.3062499999999995
Fe 7.3062499999999995 3.1312499999999996 1.04375
Fe 3.1312499999999996 1.04375 7.3062499999999995
Fe 1.04375 7.3062499999999995 3.1312499999999996
Fe 5.21875 1.04375 1.04375
Fe 3.1312499999999996 3.1312499999999996 5.21875
Fe 7.3062499999999995 5.21875 7.3062499999999995
Fe 7.3062499999999995 7.3062499999999995 5.21875
Fe 3.1312499999999996 5.21875 3.1312499999999996
Fe 1.04375 5.21875 1.04375
Fe 5.21875 3.1312499999999996 3.1312499999999996
Fe 5.21875 7.3062499999999995 7.3062499999999995
Fe 1.04375 1.04375 5.21875
O 3.23145 3.23145 3.23145
O 5.11855 0.94355 7.4064499999999995
O 0.94355 7.4064499999999995 5.11855
O 7.4064499999999995 5.11855 0.94355
O 1.14395 5.31895 3.0310499999999996
O 7.206049999999999 7.206049999999999 7.206049999999999
O 5.31895 3.0310499999999996 1.14395
O 3.0310499999999996 1.14395 5.31895
O 5.31895 1.14395 3.0310499999999996
O 1.14395 3.0310499999999996 5.31895
O 3.0310499999999996 5.31895 1.14395
O 0.94355 5.11855 7.4064499999999995
O 5.11855 7.4064499999999995 0.94355
O 7.4064499999999995 0.94355 5.11855
O 3.23145 7.4064499999999995 7.4064499999999995
O 5.11855 5.11855 3.23145
O 0.94355 3.23145 0.94355
O 1.14395 1.14395 7.206049999999999
O 7.206049999999999 3.0310499999999996 3.0310499999999996
O 5.31895 7.206049999999999 5.31895
O 5.31895 5.31895 7.206049999999999
O 1.14395 7.206049999999999 1.14395
O 0.94355 0.94355 3.23145
O 5.11855 3.23145 5.11855
O 7.4064499999999995 3.23145 7.4064499999999995
O 3.23145 5.11855 5.11855
O 3.0310499999999996 7.206049999999999 3.0310499999999996
O 7.206049999999999 1.14395 1.14395
O 7.206049999999999 5.31895 5.31895
O 3.23145 0.94355 0.94355
O 7.4064499999999995 7.4064499999999995 3.23145
O 3.0310499999999996 3.0310499999999996 7.206049999999999






Good luck!

:)

Sincerely,

Minho Lee / Virtual Lab. Inc.

> 2018. 8. 13. 오후 4:50, hamed asadi <hasadi at mail.kntu.ac.ir> 작성:
> 
> Dear all,
> I need  CoFe2O4 with fcc surface input file, I will appreciate if someone help me in this case, I have made it but it doesn't look like correct structure of CoFe2O4.
> Thank you in advance,
> Hamed Asadi,
> KN Toosi university of technology, Tehran
> 
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