! Pwscf input file created with ciftopw.py ! Compound: Ag3P11 &control calculation = 'bands' prefix = 'Ag3P11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2060402913992228 celldm(2) = 1.0000000000000000 celldm(3) = 0.8795461636718560 celldm(4) = 0.4170439553802738 celldm(5) = 0.4170439553802738 celldm(6) = 0.4950009870736570 nat = 14 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 184.00000000 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 Ag 107.8682 Ag.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 229 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 -0.00000000 1.0 0.03571429 0.03571429 -0.00000000 1.0 0.05357143 0.05357143 -0.00000000 1.0 0.07142857 0.07142857 -0.00000000 1.0 0.08928571 0.08928571 -0.00000000 1.0 0.10714286 0.10714286 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