! Pwscf input file created with ciftopw.py ! Compound: PtCCl2O &control calculation = 'bands' prefix = 'PtCCl2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.1328057349869987 celldm(2) = 1.0000000000000000 celldm(3) = 0.3152105874988823 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 433.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.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 244 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.03333333 0.00000000 1.0 0.00000000 0.06666667 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.13333333 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.23333333 0.00000000 1.0 0.00000000 0.26666667 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.36666667 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.43333333 0.00000000 1.0 0.00000000 0.46666667 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.03333333 0.50000000 0.00000000 1.0 0.06666667 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.13333333 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.23333333 0.50000000 0.00000000 1.0 0.26666667 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.36666667 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.43333333 0.50000000 0.00000000 1.0 0.46666667 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47500000 0.47500000 0.00000000 1.0 0.45000000 0.45000000 0.00000000 1.0 0.42500000 0.42500000 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.35000000 0.35000000 0.00000000 1.0 0.32500000 0.32500000 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.27500000 0.27500000 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.22500000 0.22500000 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.17500000 0.17500000 0.00000000 1.0 0.15000000 0.15000000 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.07500000 0.07500000 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.02500000 0.02500000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01111111 1.0 -0.00000000 -0.00000000 0.02222222 1.0 0.00000000 0.00000000 0.03333333 1.0 -0.00000000 -0.00000000 0.04444444 1.0 -0.00000000 -0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 -0.00000000 0.07777778 1.0 -0.00000000 -0.00000000 0.08888889 1.0 0.00000000 -0.00000000 0.10000000 1.0 -0.00000000 -0.00000000 0.11111111 1.0 -0.00000000 -0.00000000 0.12222222 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.14444444 1.0 0.00000000 -0.00000000 0.15555556 1.0 0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.17777778 1.0 0.00000000 0.00000000 0.18888889 1.0 0.00000000 -0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21111111 1.0 -0.00000000 -0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.23333333 1.0 -0.00000000 -0.00000000 0.24444444 1.0 -0.00000000 -0.00000000 0.25555556 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.28888889 1.0 -0.00000000 -0.00000000 0.30000000 1.0 0.00000000 -0.00000000 0.31111111 1.0 -0.00000000 -0.00000000 0.32222222 1.0 0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.34444444 1.0 -0.00000000 -0.00000000 0.35555556 1.0 0.00000000 -0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.37777778 1.0 -0.00000000 -0.00000000 0.38888889 1.0 0.00000000 -0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41111111 1.0 0.00000000 0.00000000 0.42222222 1.0 -0.00000000 -0.00000000 0.43333333 1.0 -0.00000000 -0.00000000 0.44444444 1.0 -0.00000000 -0.00000000 0.45555556 1.0 0.00000000 0.00000000 0.46666667 1.0 -0.00000000 -0.00000000 0.47777778 1.0 -0.00000000 -0.00000000 0.48888889 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.03333333 0.50000000 1.0 0.00000000 0.06666667 0.50000000 1.0 0.00000000 0.10000000 0.50000000 1.0 0.00000000 0.13333333 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.20000000 0.50000000 1.0 0.00000000 0.23333333 0.50000000 1.0 0.00000000 0.26666667 0.50000000 1.0 0.00000000 0.30000000 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.36666667 0.50000000 1.0 0.00000000 0.40000000 0.50000000 1.0 0.00000000 0.43333333 0.50000000 1.0 0.00000000 0.46666667 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.03333333 0.50000000 0.50000000 1.0 0.06666667 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.13333333 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.23333333 0.50000000 0.50000000 1.0 0.26666667 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.36666667 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.43333333 0.50000000 0.50000000 1.0 0.46666667 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47500000 0.47500000 0.50000000 1.0 0.45000000 0.45000000 0.50000000 1.0 0.42500000 0.42500000 0.50000000 1.0 0.40000000 0.40000000 0.50000000 1.0 0.37500000 0.37500000 0.50000000 1.0 0.35000000 0.35000000 0.50000000 1.0 0.32500000 0.32500000 0.50000000 1.0 0.30000000 0.30000000 0.50000000 1.0 0.27500000 0.27500000 0.50000000 1.0 0.25000000 0.25000000 0.50000000 1.0 0.22500000 0.22500000 0.50000000 1.0 0.20000000 0.20000000 0.50000000 1.0 0.17500000 0.17500000 0.50000000 1.0 0.15000000 0.15000000 0.50000000 1.0 0.12500000 0.12500000 0.50000000 1.0 0.10000000 0.10000000 0.50000000 1.0 0.07500000 0.07500000 0.50000000 1.0 0.05000000 0.05000000 0.50000000 1.0 0.02500000 0.02500000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01111111 1.0 -0.00000000 0.50000000 0.02222222 1.0 0.00000000 0.50000000 0.03333333 1.0 -0.00000000 0.50000000 0.04444444 1.0 -0.00000000 0.50000000 0.05555556 1.0 0.00000000 0.50000000 0.06666667 1.0 0.00000000 0.50000000 0.07777778 1.0 -0.00000000 0.50000000 0.08888889 1.0 0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.11111111 1.0 -0.00000000 0.50000000 0.12222222 1.0 0.00000000 0.50000000 0.13333333 1.0 0.00000000 0.50000000 0.14444444 1.0 0.00000000 0.50000000 0.15555556 1.0 0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.17777778 1.0 0.00000000 0.50000000 0.18888889 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.21111111 1.0 -0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.23333333 1.0 -0.00000000 0.50000000 0.24444444 1.0 -0.00000000 0.50000000 0.25555556 1.0 0.00000000 0.50000000 0.26666667 1.0 0.00000000 0.50000000 0.27777778 1.0 0.00000000 0.50000000 0.28888889 1.0 -0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.31111111 1.0 -0.00000000 0.50000000 0.32222222 1.0 0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.34444444 1.0 -0.00000000 0.50000000 0.35555556 1.0 0.00000000 0.50000000 0.36666667 1.0 0.00000000 0.50000000 0.37777778 1.0 -0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.41111111 1.0 0.00000000 0.50000000 0.42222222 1.0 -0.00000000 0.50000000 0.43333333 1.0 -0.00000000 0.50000000 0.44444444 1.0 -0.00000000 0.50000000 0.45555556 1.0 0.00000000 0.50000000 0.46666667 1.0 -0.00000000 0.50000000 0.47777778 1.0 -0.00000000 0.50000000 0.48888889 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01111111 1.0 0.50000000 0.50000000 0.02222222 1.0 0.50000000 0.50000000 0.03333333 1.0 0.50000000 0.50000000 0.04444444 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.06666667 1.0 0.50000000 0.50000000 0.07777778 1.0 0.50000000 0.50000000 0.08888889 1.0 0.50000000 0.50000000 0.10000000 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.12222222 1.0 0.50000000 0.50000000 0.13333333 1.0 0.50000000 0.50000000 0.14444444 1.0 0.50000000 0.50000000 0.15555556 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.17777778 1.0 0.50000000 0.50000000 0.18888889 1.0 0.50000000 0.50000000 0.20000000 1.0 0.50000000 0.50000000 0.21111111 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.23333333 1.0 0.50000000 0.50000000 0.24444444 1.0 0.50000000 0.50000000 0.25555556 1.0 0.50000000 0.50000000 0.26666667 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.28888889 1.0 0.50000000 0.50000000 0.30000000 1.0 0.50000000 0.50000000 0.31111111 1.0 0.50000000 0.50000000 0.32222222 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.34444444 1.0 0.50000000 0.50000000 0.35555556 1.0 0.50000000 0.50000000 0.36666667 1.0 0.50000000 0.50000000 0.37777778 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.40000000 1.0 0.50000000 0.50000000 0.41111111 1.0 0.50000000 0.50000000 0.42222222 1.0 0.50000000 0.50000000 0.43333333 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.45555556 1.0 0.50000000 0.50000000 0.46666667 1.0 0.50000000 0.50000000 0.47777778 1.0 0.50000000 0.50000000 0.48888889 1.0 0.50000000 0.50000000 0.50000000 1.0