! Pwscf input file created with ciftopw.py ! Compound: Sr(NiP)2 &control calculation = 'bands' prefix = 'SrxNiPx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3792419565372835 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8821548058500476 celldm(5) = -0.1784519414995248 celldm(6) = 0.0606067473495724 nat = 15 ntyp = 3 ecutwfc = 42.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-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 307 0.00000000 0.00000000 0.00000000 1.0 -0.00617284 0.00617284 0.00617284 1.0 -0.01234568 0.01234568 0.01234568 1.0 -0.01851852 0.01851852 0.01851852 1.0 -0.02469136 0.02469136 0.02469136 1.0 -0.03086420 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