! Pwscf input file created with ciftopw.py ! Compound: H2CO &control calculation = 'bands' prefix = 'H2CO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5209687455076590 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1873622795847462 celldm(5) = -0.1873622795847462 celldm(6) = -0.1873622795847462 nat = 24 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.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 ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.01052754 -0.01447246 0.01052754 1.0 0.02105507 -0.02894493 0.02105507 1.0 0.03158261 -0.04341739 0.03158261 1.0 0.04211015 -0.05788985 0.04211015 1.0 0.05263768 -0.07236232 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