! Pwscf input file created with ciftopw.py ! Compound: P &control calculation = 'bands' prefix = 'P' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3991621174669984 celldm(2) = 1.9778598115886297 celldm(3) = 2.0032361742716187 celldm(4) = -0.0816292293793908 celldm(5) = -0.1706519518160182 celldm(6) = -0.1831345029577612 nat = 24 ntyp = 1 ecutwfc = 35.00000000 ecutrho = 172.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 185 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.46666667 -0.00000000 1.0 0.00000000 -0.43333333 -0.00000000 1.0 0.00000000 -0.40000000 -0.00000000 1.0 0.00000000 -0.36666667 0.00000000 1.0 0.00000000 -0.33333333 -0.00000000 1.0 0.00000000 -0.30000000 0.00000000 1.0 0.00000000 -0.26666667 0.00000000 1.0 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