! Pwscf input file created with ciftopw.py ! Compound: K2CO3 &control calculation = 'bands' prefix = 'K2CO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7984251327651322 celldm(2) = 1.0000000000000000 celldm(3) = 1.2281510338541377 celldm(4) = 0.0587950200056820 celldm(5) = 0.0587950200056820 celldm(6) = -0.5068505369241465 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 303 0.00000000 0.00000000 0.00000000 1.0 0.00896805 0.00896805 0.00064758 1.0 0.01793610 0.01793610 0.00129515 1.0 0.02690416 0.02690416 0.00194273 1.0 0.03587221 0.03587221 0.00259030 1.0 0.04484026 0.04484026 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