[QE-users] Oxygen missing in CoFe2O4 input file
Lars Blumenthal
lars.blumenthal11 at imperial.ac.uk
Sat Aug 11 15:14:06 CEST 2018
Dear Hamed,
Your oxygen atoms are positioned more or less exactly on top of the
other atoms, that's why you don't see them.
E.g.
Fe 5.2187500 5.2187500 5.2187500
O 5.1185500 5.3189500 5.3189500
Fe 3.1312500 7.3062500 7.3062500
O 3.0310500 7.2060500 7.4064500
Best wishes,
Lars
PhD Student
Imperial College London
On 11/08/18 14:00, hamed asadi wrote:
>
> 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 0.0000000 0.0000000 <callto:0.0000000%200.0000000> 0.0000000
> Fe 5.2187500 5.2187500 <callto:5.2187500%205.2187500> 5.2187500
> O 3.2314500 3.2314500 <callto:3.2314500%203.2314500> 3.2314500
> Co 0.0000000 2.0875000 <callto:0.0000000%202.0875000> 2.0875000
> Co 6.2625000 2.0875000 <callto:6.2625000%202.0875000> 4.1750000
> Co 6.2625000 0.0000000 <callto:6.2625000%200.0000000> 6.2625000
> Co 4.1750000 6.2625000 <callto:4.1750000%206.2625000> 2.0875000
> Co 2.0875000 6.2625000 <callto:2.0875000%206.2625000> 4.1750000
> Co 2.0875000 4.1750000 <callto:2.0875000%204.1750000> 6.2625000
> Co 0.0000000 4.1750000 <callto:0.0000000%204.1750000> 4.1750000
> Co 2.0875000 2.0875000 <callto:2.0875000%202.0875000> 0.0000000
> Co 2.0875000 0.0000000 <callto:2.0875000%200.0000000> 2.0875000
> Co 4.1750000 2.0875000 <callto:4.1750000%202.0875000> 6.2625000
> Co 0.0000000 6.2625000 <callto:0.0000000%206.2625000> 6.2625000
> Co 6.2625000 4.1750000 <callto:6.2625000%204.1750000> 2.0875000
> Co 6.2625000 6.2625000 <callto:6.2625000%206.2625000> 0.0000000
> Co 4.1750000 0.0000000 <callto:4.1750000%200.0000000> 4.1750000
> Co 4.1750000 4.1750000 <callto:4.1750000%204.1750000> 0.0000000
> Fe 3.1312500 7.3062500 <callto:3.1312500%207.3062500> 7.3062500
> Fe 1.0437500 5.2187500 <callto:1.0437500%205.2187500> 1.0437500
> Fe 3.1312500 3.1312500 <callto:3.1312500%203.1312500> 3.1312500
> Fe 1.0437500 1.0437500 <callto:1.0437500%201.0437500> 5.2187500
> Fe 7.3062500 3.1312500 <callto:7.3062500%203.1312500> 7.3062500
> Fe 5.2187500 1.0437500 <callto:5.2187500%201.0437500> 1.0437500
> Fe 7.3062500 7.3062500 <callto:7.3062500%207.3062500> 3.1312500
> O 5.1185500 5.3189500 <callto:5.1185500%205.3189500> 5.3189500
> O 3.0310500 7.2060500 <callto:3.0310500%207.2060500> 7.4064500
> O 1.1439500 5.1185500 <callto:1.1439500%205.1185500> 1.1439500
> O 3.2314500 7.2060500 <callto:3.2314500%207.2060500> 7.2060500
> O 1.1439500 5.3189500 <callto:1.1439500%205.3189500> 0.9435500
> O 3.0310500 3.2314500 <callto:3.0310500%203.2314500> 3.0310500
> O 5.1185500 5.1185500 <callto:5.1185500%205.1185500> 5.1185500
> O 7.4064500 3.0310500 <callto:7.4064500%203.0310500> 7.2060500
> O 5.3189500 1.1439500 <callto:5.3189500%201.1439500> 0.9435500
> O 7.2060500 7.4064500 <callto:7.2060500%207.4064500> 3.0310500
> O 5.1185500 0.9435500 <callto:5.1185500%200.9435500> 0.9435500
> O 7.2060500 7.2060500 <callto:7.2060500%207.2060500> 3.2314500
> O 5.3189500 5.1185500 <callto:5.3189500%205.1185500> 5.3189500
> O 0.9435500 5.3189500 <callto:0.9435500%205.3189500> 1.1439500
> O 3.2314500 3.0310500 <callto:3.2314500%203.0310500> 3.0310500
> O 7.2060500 3.2314500 <callto:7.2060500%203.2314500> 7.2060500
> O 5.1185500 1.1439500 <callto:5.1185500%201.1439500> 1.1439500
> O 7.2060500 3.0310500 <callto:7.2060500%203.0310500> 7.4064500
> O 1.1439500 0.9435500 <callto:1.1439500%200.9435500> 5.3189500
> O 3.2314500 7.4064500 <callto:3.2314500%207.4064500> 7.4064500
> O 1.1439500 1.1439500 <callto:1.1439500%201.1439500> 5.1185500
> O 3.0310500 3.0310500 <callto:3.0310500%203.0310500> 3.2314500
> O 3.0310500 7.4064500 <callto:3.0310500%207.4064500> 7.2060500
> O 7.4064500 7.2060500 <callto:7.4064500%207.2060500> 3.0310500
> O 5.3189500 5.3189500 <callto:5.3189500%205.3189500> 5.1185500
> O 5.3189500 0.9435500 <callto:5.3189500%200.9435500> 1.1439500
> O 0.9435500 1.1439500 <callto:0.9435500%201.1439500> 5.3189500
> O 7.4064500 3.2314500 <callto:7.4064500%203.2314500> 7.4064500
> O 0.9435500 5.1185500 <callto:0.9435500%205.1185500> 0.9435500
> O 0.9435500 0.9435500 <callto:0.9435500%200.9435500> 5.1185500
> O 7.4064500 7.4064500 <callto:7.4064500%207.4064500> 3.2314500
> K_POINTS {automatic}
> 6 6 6 0 0 0 <callto:6%206%206%200%200%200>
>
> best regards,
> Hamed Asadi,
> KN Toosi university of Technology, Faculty of physics
>
>
>
> _______________________________________________
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> users at lists.quantum-espresso.org
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