! Pwscf input file created with ciftopw.py ! Compound: Ni(Te4Mo3)2 &control calculation = 'bands' prefix = 'NixTe4Mo3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2809942506919985 celldm(2) = 1.0102447353443373 celldm(3) = 1.0105293113261244 celldm(4) = -0.0214659009304302 celldm(5) = -0.0998407459833803 celldm(6) = -0.0143112113062917 nat = 15 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 307.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 208 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47826087 0.00000000 1.0 0.00000000 -0.45652174 0.00000000 1.0 0.00000000 -0.43478261 0.00000000 1.0 0.00000000 -0.41304348 -0.00000000 1.0 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