! Pwscf input file created with ciftopw.py ! Compound: BaCO3 &control calculation = 'bands' prefix = 'BaCO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9777532219200005 celldm(2) = 1.2102272727272725 celldm(3) = 1.6723484848484849 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 304 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.05000000 -0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.08333333 -0.00000000 0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.11666667 -0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.18333333 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.21666667 -0.00000000 0.00000000 1.0 0.23333333 -0.00000000 0.00000000 1.0 0.25000000 -0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.28333333 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31666667 0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.38333333 0.00000000 0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43333333 -0.00000000 0.00000000 1.0 0.45000000 -0.00000000 0.00000000 1.0 0.46666667 -0.00000000 0.00000000 1.0 0.48333333 0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.02000000 0.00000000 1.0 0.50000000 0.04000000 0.00000000 1.0 0.50000000 0.06000000 0.00000000 1.0 0.50000000 0.08000000 0.00000000 1.0 0.50000000 0.10000000 0.00000000 1.0 0.50000000 0.12000000 0.00000000 1.0 0.50000000 0.14000000 0.00000000 1.0 0.50000000 0.16000000 0.00000000 1.0 0.50000000 0.18000000 0.00000000 1.0 0.50000000 0.20000000 0.00000000 1.0 0.50000000 0.22000000 0.00000000 1.0 0.50000000 0.24000000 0.00000000 1.0 0.50000000 0.26000000 0.00000000 1.0 0.50000000 0.28000000 0.00000000 1.0 0.50000000 0.30000000 0.00000000 1.0 0.50000000 0.32000000 0.00000000 1.0 0.50000000 0.34000000 0.00000000 1.0 0.50000000 0.36000000 0.00000000 1.0 0.50000000 0.38000000 0.00000000 1.0 0.50000000 0.40000000 0.00000000 1.0 0.50000000 0.42000000 0.00000000 1.0 0.50000000 0.44000000 0.00000000 1.0 0.50000000 0.46000000 0.00000000 1.0 0.50000000 0.48000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48333333 0.50000000 0.00000000 1.0 0.46666667 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.43333333 0.50000000 0.00000000 1.0 0.41666667 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38333333 0.50000000 0.00000000 1.0 0.36666667 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31666667 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28333333 0.50000000 0.00000000 1.0 0.26666667 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23333333 0.50000000 0.00000000 1.0 0.21666667 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18333333 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.13333333 0.50000000 0.00000000 1.0 0.11666667 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08333333 0.50000000 0.00000000 1.0 0.06666667 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.03333333 0.50000000 0.00000000 1.0 0.01666667 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48000000 0.00000000 1.0 0.00000000 0.46000000 0.00000000 1.0 0.00000000 0.44000000 0.00000000 1.0 0.00000000 0.42000000 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.38000000 0.00000000 1.0 0.00000000 0.36000000 0.00000000 1.0 0.00000000 0.34000000 0.00000000 1.0 0.00000000 0.32000000 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.28000000 0.00000000 1.0 0.00000000 0.26000000 0.00000000 1.0 0.00000000 0.24000000 0.00000000 1.0 0.00000000 0.22000000 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.18000000 0.00000000 1.0 0.00000000 0.16000000 0.00000000 1.0 0.00000000 0.14000000 0.00000000 1.0 0.00000000 0.12000000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.08000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.02777778 1.0 -0.00000000 -0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 -0.00000000 -0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 -0.00000000 -0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 -0.00000000 -0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01666667 0.00000000 0.50000000 1.0 0.03333333 0.00000000 0.50000000 1.0 0.05000000 0.00000000 0.50000000 1.0 0.06666667 0.00000000 0.50000000 1.0 0.08333333 0.00000000 0.50000000 1.0 0.10000000 -0.00000000 0.50000000 1.0 0.11666667 0.00000000 0.50000000 1.0 0.13333333 0.00000000 0.50000000 1.0 0.15000000 0.00000000 0.50000000 1.0 0.16666667 -0.00000000 0.50000000 1.0 0.18333333 0.00000000 0.50000000 1.0 0.20000000 -0.00000000 0.50000000 1.0 0.21666667 0.00000000 0.50000000 1.0 0.23333333 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26666667 0.00000000 0.50000000 1.0 0.28333333 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31666667 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35000000 0.00000000 0.50000000 1.0 0.36666667 0.00000000 0.50000000 1.0 0.38333333 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.41666667 0.00000000 0.50000000 1.0 0.43333333 0.00000000 0.50000000 1.0 0.45000000 -0.00000000 0.50000000 1.0 0.46666667 0.00000000 0.50000000 1.0 0.48333333 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02000000 0.50000000 1.0 0.50000000 0.04000000 0.50000000 1.0 0.50000000 0.06000000 0.50000000 1.0 0.50000000 0.08000000 0.50000000 1.0 0.50000000 0.10000000 0.50000000 1.0 0.50000000 0.12000000 0.50000000 1.0 0.50000000 0.14000000 0.50000000 1.0 0.50000000 0.16000000 0.50000000 1.0 0.50000000 0.18000000 0.50000000 1.0 0.50000000 0.20000000 0.50000000 1.0 0.50000000 0.22000000 0.50000000 1.0 0.50000000 0.24000000 0.50000000 1.0 0.50000000 0.26000000 0.50000000 1.0 0.50000000 0.28000000 0.50000000 1.0 0.50000000 0.30000000 0.50000000 1.0 0.50000000 0.32000000 0.50000000 1.0 0.50000000 0.34000000 0.50000000 1.0 0.50000000 0.36000000 0.50000000 1.0 0.50000000 0.38000000 0.50000000 1.0 0.50000000 0.40000000 0.50000000 1.0 0.50000000 0.42000000 0.50000000 1.0 0.50000000 0.44000000 0.50000000 1.0 0.50000000 0.46000000 0.50000000 1.0 0.50000000 0.48000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48333333 0.50000000 0.50000000 1.0 0.46666667 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.43333333 0.50000000 0.50000000 1.0 0.41666667 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38333333 0.50000000 0.50000000 1.0 0.36666667 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31666667 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28333333 0.50000000 0.50000000 1.0 0.26666667 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23333333 0.50000000 0.50000000 1.0 0.21666667 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18333333 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.13333333 0.50000000 0.50000000 1.0 0.11666667 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08333333 0.50000000 0.50000000 1.0 0.06666667 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.03333333 0.50000000 0.50000000 1.0 0.01666667 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48000000 0.50000000 1.0 0.00000000 0.46000000 0.50000000 1.0 0.00000000 0.44000000 0.50000000 1.0 0.00000000 0.42000000 0.50000000 1.0 0.00000000 0.40000000 0.50000000 1.0 0.00000000 0.38000000 0.50000000 1.0 0.00000000 0.36000000 0.50000000 1.0 0.00000000 0.34000000 0.50000000 1.0 0.00000000 0.32000000 0.50000000 1.0 0.00000000 0.30000000 0.50000000 1.0 0.00000000 0.28000000 0.50000000 1.0 0.00000000 0.26000000 0.50000000 1.0 0.00000000 0.24000000 0.50000000 1.0 0.00000000 0.22000000 0.50000000 1.0 0.00000000 0.20000000 0.50000000 1.0 0.00000000 0.18000000 0.50000000 1.0 0.00000000 0.16000000 0.50000000 1.0 0.00000000 0.14000000 0.50000000 1.0 0.00000000 0.12000000 0.50000000 1.0 0.00000000 0.10000000 0.50000000 1.0 0.00000000 0.08000000 0.50000000 1.0 0.00000000 0.06000000 0.50000000 1.0 0.00000000 0.04000000 0.50000000 1.0 0.00000000 0.02000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02777778 1.0 -0.00000000 0.50000000 0.05555556 1.0 0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.13888889 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.19444444 1.0 -0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27777778 1.0 0.00000000 0.50000000 0.30555556 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.36111111 1.0 0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.47222222 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47222222 1.0 0.50000000 -0.00000000 0.44444444 1.0 0.50000000 -0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 -0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 -0.00000000 0.30555556 1.0 0.50000000 -0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.22222222 1.0 0.50000000 -0.00000000 0.19444444 1.0 0.50000000 -0.00000000 0.16666667 1.0 0.50000000 -0.00000000 0.13888889 1.0 0.50000000 -0.00000000 0.11111111 1.0 0.50000000 -0.00000000 0.08333333 1.0 0.50000000 -0.00000000 0.05555556 1.0 0.50000000 -0.00000000 0.02777778 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02777778 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.13888889 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.19444444 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.30555556 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.36111111 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.47222222 1.0 0.50000000 0.50000000 0.50000000 1.0