! Pwscf input file created with ciftopw.py ! Compound: Zn(CO2)2 &control calculation = 'bands' prefix = 'ZnxCO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6810662416470006 celldm(2) = 1.0406012102283817 celldm(3) = 1.2021527491707029 celldm(4) = 0.4926299270080997 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 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