[QE-users] Fwd: Oxygen missing in CoFe2O4 input file

[hamed asadi]

Dear users; 
I have faced a tricky problem to construction of CoFe2O4 input file, in the following input, When I open the structure with Xcrysden, there are no oxygen in it. 
I'll appreciate any helps in this problem. Indeed, if anyone has the correct structure, I'm grateful to give it to me. 


&CONTROL 
calculation = 'scf' , 
restart_mode = 'from_scratch' , 
etot_conv_thr = 1.0E-8 , 
forc_conv_thr = 1.0D-8 , 
outdir='/home/asa/Desktop/drgerami/out', 
pseudo_dir = '/home/asa/Desktop/drgerami/pp', 
wf_collect=.true. 
tprnfor = .true. 
tstress = .true. 
verbosity= 'low', 

/ 
&SYSTEM 
ibrav = 1, 
celldm(1) =15.86667684, 
nbnd = 400, 
nat = 56, 
ntyp = 3, 
ecutwfc = 40 , 
ecutrho = 400, 
occupations = 'smearing' , 
degauss= 0.01 , 
smearing= 'gaussian', 

/ 
&ELECTRONS 
mixing_beta = 0.7 
conv_thr = 1.D-8 , 
/ 
&IONS 
ion_dynamics= 'bfgs' 

/ 
&CELL 
cell_dynamics = 'bfgs' , 
cell_factor = 2 
/ 
ATOMIC_SPECIES 
Co 58.933 Co.pbe-spn-rrkjus_psl.0.3.1.UPF 
Fe 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF 
O 15.999 O.pbe-n-rrkjus_psl.0.1.UPF 
ATOMIC_POSITIONS (angstrom) 
Co [ callto:0.0000000 0.0000000 | 0.0000000    0.0000000 ] 0.0000000 
Fe [ callto:5.2187500 5.2187500 | 5.2187500    5.2187500 ] 5.2187500 
O [ callto:3.2314500 3.2314500 | 3.2314500    3.2314500 ] 3.2314500 
Co [ callto:0.0000000 2.0875000 | 0.0000000    2.0875000 ] 2.0875000 
Co [ callto:6.2625000 2.0875000 | 6.2625000    2.0875000 ] 4.1750000 
Co [ callto:6.2625000 0.0000000 | 6.2625000    0.0000000 ] 6.2625000 
Co [ callto:4.1750000 6.2625000 | 4.1750000    6.2625000 ] 2.0875000 
Co [ callto:2.0875000 6.2625000 | 2.0875000    6.2625000 ] 4.1750000 
Co [ callto:2.0875000 4.1750000 | 2.0875000    4.1750000 ] 6.2625000 
Co [ callto:0.0000000 4.1750000 | 0.0000000    4.1750000 ] 4.1750000 
Co [ callto:2.0875000 2.0875000 | 2.0875000    2.0875000 ] 0.0000000 
Co [ callto:2.0875000 0.0000000 | 2.0875000    0.0000000 ] 2.0875000 
Co [ callto:4.1750000 2.0875000 | 4.1750000    2.0875000 ] 6.2625000 
Co [ callto:0.0000000 6.2625000 | 0.0000000    6.2625000 ] 6.2625000 
Co [ callto:6.2625000 4.1750000 | 6.2625000    4.1750000 ] 2.0875000 
Co [ callto:6.2625000 6.2625000 | 6.2625000    6.2625000 ] 0.0000000 
Co [ callto:4.1750000 0.0000000 | 4.1750000    0.0000000 ] 4.1750000 
Co [ callto:4.1750000 4.1750000 | 4.1750000    4.1750000 ] 0.0000000 
Fe [ callto:3.1312500 7.3062500 | 3.1312500    7.3062500 ] 7.3062500 
Fe [ callto:1.0437500 5.2187500 | 1.0437500    5.2187500 ] 1.0437500 
Fe [ callto:3.1312500 3.1312500 | 3.1312500    3.1312500 ] 3.1312500 
Fe [ callto:1.0437500 1.0437500 | 1.0437500    1.0437500 ] 5.2187500 
Fe [ callto:7.3062500 3.1312500 | 7.3062500    3.1312500 ] 7.3062500 
Fe [ callto:5.2187500 1.0437500 | 5.2187500    1.0437500 ] 1.0437500 
Fe [ callto:7.3062500 7.3062500 | 7.3062500    7.3062500 ] 3.1312500 
O [ callto:5.1185500 5.3189500 | 5.1185500    5.3189500 ] 5.3189500 
O [ callto:3.0310500 7.2060500 | 3.0310500    7.2060500 ] 7.4064500 
O [ callto:1.1439500 5.1185500 | 1.1439500    5.1185500 ] 1.1439500 
O [ callto:3.2314500 7.2060500 | 3.2314500    7.2060500 ] 7.2060500 
O [ callto:1.1439500 5.3189500 | 1.1439500    5.3189500 ] 0.9435500 
O [ callto:3.0310500 3.2314500 | 3.0310500    3.2314500 ] 3.0310500 
O [ callto:5.1185500 5.1185500 | 5.1185500    5.1185500 ] 5.1185500 
O [ callto:7.4064500 3.0310500 | 7.4064500    3.0310500 ] 7.2060500 
O [ callto:5.3189500 1.1439500 | 5.3189500    1.1439500 ] 0.9435500 
O [ callto:7.2060500 7.4064500 | 7.2060500    7.4064500 ] 3.0310500 
O [ callto:5.1185500 0.9435500 | 5.1185500    0.9435500 ] 0.9435500 
O [ callto:7.2060500 7.2060500 | 7.2060500    7.2060500 ] 3.2314500 
O [ callto:5.3189500 5.1185500 | 5.3189500    5.1185500 ] 5.3189500 
O [ callto:0.9435500 5.3189500 | 0.9435500    5.3189500 ] 1.1439500 
O [ callto:3.2314500 3.0310500 | 3.2314500    3.0310500 ] 3.0310500 
O [ callto:7.2060500 3.2314500 | 7.2060500    3.2314500 ] 7.2060500 
O [ callto:5.1185500 1.1439500 | 5.1185500    1.1439500 ] 1.1439500 
O [ callto:7.2060500 3.0310500 | 7.2060500    3.0310500 ] 7.4064500 
O [ callto:1.1439500 0.9435500 | 1.1439500    0.9435500 ] 5.3189500 
O [ callto:3.2314500 7.4064500 | 3.2314500    7.4064500 ] 7.4064500 
O [ callto:1.1439500 1.1439500 | 1.1439500    1.1439500 ] 5.1185500 
O [ callto:3.0310500 3.0310500 | 3.0310500    3.0310500 ] 3.2314500 
O [ callto:3.0310500 7.4064500 | 3.0310500    7.4064500 ] 7.2060500 
O [ callto:7.4064500 7.2060500 | 7.4064500    7.2060500 ] 3.0310500 
O [ callto:5.3189500 5.3189500 | 5.3189500    5.3189500 ] 5.1185500 
O [ callto:5.3189500 0.9435500 | 5.3189500    0.9435500 ] 1.1439500 
O [ callto:0.9435500 1.1439500 | 0.9435500    1.1439500 ] 5.3189500 
O [ callto:7.4064500 3.2314500 | 7.4064500    3.2314500 ] 7.4064500 
O [ callto:0.9435500 5.1185500 | 0.9435500    5.1185500 ] 0.9435500 
O [ callto:0.9435500 0.9435500 | 0.9435500    0.9435500 ] 5.1185500 
O [ callto:7.4064500 7.4064500 | 7.4064500    7.4064500 ] 3.2314500 
K_POINTS {automatic} 
[ callto:6 6 6 0 0 0 | 6 6 6   0 0 0 ] 

best regards, 
Hamed Asadi, 
KN Toosi university of Technology, Faculty of physics 

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