! Pwscf input file created with ciftopw.py ! Compound: PH2NO4 &control calculation = 'bands' prefix = 'PH2NO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2599801355099096 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3355302575823644 celldm(5) = -0.3355302575823644 celldm(6) = -0.3289394848352713 nat = 16 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01666667 1.0 -0.00000000 0.00000000 0.03333333 1.0 -0.00000000 0.00000000 0.05000000 1.0 -0.00000000 0.00000000 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