! Pwscf input file created with ciftopw.py ! Compound: KIn(GeO3)2 &control calculation = 'bands' prefix = 'KInxGeO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2480944045102955 celldm(2) = 1.0000000000000000 celldm(3) = 0.8012164282735843 celldm(4) = 0.1889638563952004 celldm(5) = 0.1889638563952004 celldm(6) = 0.0801213429760601 nat = 20 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 224 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 -0.00000000 1.0 0.03125000 0.03125000 -0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 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