! 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) = 3.9993910997996611 celldm(2) = 1.0000000000000000 celldm(3) = 3.9009882694306941 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1459480747553133 nat = 4 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 650 0.00000000 0.00000000 0.00000000 1.0 0.00436320 0.00436320 0.00000000 1.0 0.00872640 0.00872640 0.00000000 1.0 0.01308960 0.01308960 0.00000000 1.0 0.01745280 0.01745280 0.00000000 1.0 0.02181600 0.02181600 0.00000000 1.0 0.02617920 0.02617920 0.00000000 1.0 0.03054240 0.03054240 0.00000000 1.0 0.03490560 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