! Pwscf input file created with ciftopw.py ! Compound: MoPt2 &control calculation = 'bands' prefix = 'MoPt2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0616590296385198 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8337573266529447 celldm(5) = -0.6627874988101607 celldm(6) = 0.4965448254631050 nat = 3 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 433.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 496 0.00000000 0.00000000 0.00000000 1.0 -0.00434017 0.00434017 0.00434017 1.0 -0.00868035 0.00868035 0.00868035 1.0 -0.01302052 0.01302052 0.01302052 1.0 -0.01736069 0.01736069 0.01736069 1.0 -0.02170087 0.02170087 0.02170087 1.0 -0.02604104 0.02604104 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