! Pwscf input file created with ciftopw.py ! Compound: K3InP2 &control calculation = 'bands' prefix = 'K3InP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7705580128316214 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7050612651288899 celldm(5) = -0.6276911382065976 celldm(6) = 0.3327524033354869 nat = 12 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.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 246 0.00000000 0.00000000 0.00000000 1.0 -0.01052845 0.01052845 0.01052845 1.0 -0.02105690 0.02105690 0.02105690 1.0 -0.03158536 0.03158536 0.03158536 1.0 -0.04211381 0.04211381 0.04211381 1.0 -0.05264226 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