! Pwscf input file created with ciftopw.py ! Compound: CaMg3(CO3)4 &control calculation = 'bands' prefix = 'CaMg3xCO3x4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4787799776615298 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2236867306185792 celldm(5) = -0.2236867306185792 celldm(6) = -0.2236867306185792 nat = 20 ntyp = 4 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-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 272 0.00000000 0.00000000 0.00000000 1.0 0.01021503 -0.01478497 0.01021503 1.0 0.02043007 -0.02956993 0.02043007 1.0 0.03064510 -0.04435490 0.03064510 1.0 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