! 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) = 11.7115754469857087 celldm(2) = 1.0000000000000000 celldm(3) = 0.8767407237660032 celldm(4) = 0.0040160684063924 celldm(5) = 0.0040160684063924 celldm(6) = 0.0948659532780961 nat = 8 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 253 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.01428571 0.00000000 1.0 0.02857143 0.02857143 0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 0.05714286 0.05714286 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08571429 0.08571429 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.11428571 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