&control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/pseudi/', outdir='/scratch/CNT_4x4_Co/' prefix='scat', / &system ibrav= 4, celldm(1) = 30.0, celldm(3) = 1.08991030056536295367 nat=113, ntyp= 2, ecutwfc = 25.0 ecutrho = 250.0 occupations='smearing' smearing='gaussian' degauss=0.002 nspin = 2 starting_magnetization(1) = 1.0 / &electrons mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / &ions / ATOMIC_SPECIES Co 58.933 Co.pbe-nd-rrkjus.UPF C 12.011 C.pbe-van_bm.UPF ATOMIC_POSITIONS (angstrom) C 5.71792686000001 8.67899060200000 0.00000000000000 C 4.28249508099999 8.67917394600001 0.00000000000000 C 2.32093882600000 6.71792477400000 0.00000000000000 C 2.32089686400001 5.28249347200000 0.00000000000000 C 4.28207313999999 3.32100939800000 0.00000000000000 C 5.71750491900001 3.32082605399999 0.00000000000000 C 7.67906117400000 5.28207522600000 0.00000000000000 C 7.67910313599999 6.71750652800000 0.00000000000000 C 7.40211844400000 7.38674128100000 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