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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