! Pwscf input file created with ciftopw.py ! Compound: H2C5SN &control calculation = 'bands' prefix = 'H2C5SN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1979662921010004 celldm(2) = 1.9563665003938040 celldm(3) = 2.1550538199002363 celldm(4) = 0.0360158049666084 celldm(5) = 0.0787200853837705 celldm(6) = 0.1369950529646405 nat = 18 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 257 0.50000000 0.00000000 0.00000000 1.0 0.48809524 0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.45238095 0.00000000 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