! Pwscf input file created with ciftopw.py ! Compound: Ca8In3 &control calculation = 'bands' prefix = 'Ca8In3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.1527078503340036 celldm(2) = 1.0109913528221386 celldm(3) = 1.0183218821569848 celldm(4) = -0.1566721048933351 celldm(5) = -0.1933782325059081 celldm(6) = -0.4939999893875317 nat = 22 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 161 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47500000 0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.42500000 0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 -0.37500000 -0.00000000 1.0 0.00000000 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