! Pwscf input file created with ciftopw.py ! Compound: Sr3(GaP2)2 &control calculation = 'bands' prefix = 'Sr3xGaP2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7255954468442063 celldm(2) = 1.0000000000000000 celldm(3) = 0.7965989983288615 celldm(4) = 0.0043307686808702 celldm(5) = 0.0043307686808702 celldm(6) = 0.2489650540471980 nat = 18 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 263.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 198 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 -0.00000000 1.0 0.04166667 0.04166667 -0.00000000 1.0 0.06250000 0.06250000 -0.00000000 1.0 0.08333333 0.08333333 -0.00000000 1.0 0.10416667 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