! Pwscf input file created with ciftopw.py ! Compound: Cs2PdI6 &control calculation = 'bands' prefix = 'Cs2PdI6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1422497118568185 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.4999999999999999 nat = 9 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 545.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 191 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.01785714 1.0 0.03571429 0.00000000 0.03571429 1.0 0.05357143 0.00000000 0.05357143 1.0 0.07142857 0.00000000 0.07142857 1.0 0.08928571 0.00000000 0.08928571 1.0 0.10714286 0.00000000 0.10714286 1.0 0.12500000 0.00000000 0.12500000 1.0 0.14285714 0.00000000 0.14285714 1.0 0.16071429 0.00000000 0.16071429 1.0 0.17857143 0.00000000 0.17857143 1.0 0.19642857 0.00000000 0.19642857 1.0 0.21428571 0.00000000 0.21428571 1.0 0.23214286 0.00000000 0.23214286 1.0 0.25000000 0.00000000 0.25000000 1.0 0.26785714 0.00000000 0.26785714 1.0 0.28571429 0.00000000 0.28571429 1.0 0.30357143 0.00000000 0.30357143 1.0 0.32142857 0.00000000 0.32142857 1.0 0.33928571 0.00000000 0.33928571 1.0 0.35714286 0.00000000 0.35714286 1.0 0.37500000 0.00000000 0.37500000 1.0 0.39285714 0.00000000 0.39285714 1.0 0.41071429 0.00000000 0.41071429 1.0 0.42857143 0.00000000 0.42857143 1.0 0.44642857 0.00000000 0.44642857 1.0 0.46428571 0.00000000 0.46428571 1.0 0.48214286 0.00000000 0.48214286 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01785714 0.51785714 1.0 0.50000000 0.03571429 0.53571429 1.0 0.50000000 0.05357143 0.55357143 1.0 0.50000000 0.07142857 0.57142857 1.0 0.50000000 0.08928571 0.58928571 1.0 0.50000000 0.10714286 0.60714286 1.0 0.50000000 0.12500000 0.62500000 1.0 0.50000000 0.14285714 0.64285714 1.0 0.50000000 0.16071429 0.66071429 1.0 0.50000000 0.17857143 0.67857143 1.0 0.50000000 0.19642857 0.69642857 1.0 0.50000000 0.21428571 0.71428571 1.0 0.50000000 0.23214286 0.73214286 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.48750000 0.26250000 0.75000000 1.0 0.47500000 0.27500000 0.75000000 1.0 0.46250000 0.28750000 0.75000000 1.0 0.45000000 0.30000000 0.75000000 1.0 0.43750000 0.31250000 0.75000000 1.0 0.42500000 0.32500000 0.75000000 1.0 0.41250000 0.33750000 0.75000000 1.0 0.40000000 0.35000000 0.75000000 1.0 0.38750000 0.36250000 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.36250000 0.36250000 0.72500000 1.0 0.35000000 0.35000000 0.70000000 1.0 0.33750000 0.33750000 0.67500000 1.0 0.32500000 0.32500000 0.65000000 1.0 0.31250000 0.31250000 0.62500000 1.0 0.30000000 0.30000000 0.60000000 1.0 0.28750000 0.28750000 0.57500000 1.0 0.27500000 0.27500000 0.55000000 1.0 0.26250000 0.26250000 0.52500000 1.0 0.25000000 0.25000000 0.50000000 1.0 0.23750000 0.23750000 0.47500000 1.0 0.22500000 0.22500000 0.45000000 1.0 0.21250000 0.21250000 0.42500000 1.0 0.20000000 0.20000000 0.40000000 1.0 0.18750000 0.18750000 0.37500000 1.0 0.17500000 0.17500000 0.35000000 1.0 0.16250000 0.16250000 0.32500000 1.0 0.15000000 0.15000000 0.30000000 1.0 0.13750000 0.13750000 0.27500000 1.0 0.12500000 0.12500000 0.25000000 1.0 0.11250000 0.11250000 0.22500000 1.0 0.10000000 0.10000000 0.20000000 1.0 0.08750000 0.08750000 0.17500000 1.0 0.07500000 0.07500000 0.15000000 1.0 0.06250000 0.06250000 0.12500000 1.0 0.05000000 0.05000000 0.10000000 1.0 0.03750000 0.03750000 0.07500000 1.0 0.02500000 0.02500000 0.05000000 1.0 0.01250000 0.01250000 0.02500000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 0.02000000 1.0 0.04000000 0.04000000 0.04000000 1.0 0.06000000 0.06000000 0.06000000 1.0 0.08000000 0.08000000 0.08000000 1.0 0.10000000 0.10000000 0.10000000 1.0 0.12000000 0.12000000 0.12000000 1.0 0.14000000 0.14000000 0.14000000 1.0 0.16000000 0.16000000 0.16000000 1.0 0.18000000 0.18000000 0.18000000 1.0 0.20000000 0.20000000 0.20000000 1.0 0.22000000 0.22000000 0.22000000 1.0 0.24000000 0.24000000 0.24000000 1.0 0.26000000 0.26000000 0.26000000 1.0 0.28000000 0.28000000 0.28000000 1.0 0.30000000 0.30000000 0.30000000 1.0 0.32000000 0.32000000 0.32000000 1.0 0.34000000 0.34000000 0.34000000 1.0 0.36000000 0.36000000 0.36000000 1.0 0.38000000 0.38000000 0.38000000 1.0 0.40000000 0.40000000 0.40000000 1.0 0.42000000 0.42000000 0.42000000 1.0 0.44000000 0.44000000 0.44000000 1.0 0.46000000 0.46000000 0.46000000 1.0 0.48000000 0.48000000 0.48000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50735294 0.48529412 0.50735294 1.0 0.51470588 0.47058824 0.51470588 1.0 0.52205882 0.45588235 0.52205882 1.0 0.52941176 0.44117647 0.52941176 1.0 0.53676471 0.42647059 0.53676471 1.0 0.54411765 0.41176471 0.54411765 1.0 0.55147059 0.39705882 0.55147059 1.0 0.55882353 0.38235294 0.55882353 1.0 0.56617647 0.36764706 0.56617647 1.0 0.57352941 0.35294118 0.57352941 1.0 0.58088235 0.33823529 0.58088235 1.0 0.58823529 0.32352941 0.58823529 1.0 0.59558824 0.30882353 0.59558824 1.0 0.60294118 0.29411765 0.60294118 1.0 0.61029412 0.27941176 0.61029412 1.0 0.61764706 0.26470588 0.61764706 1.0 0.62500000 0.25000000 0.62500000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61250000 0.25000000 0.63750000 1.0 0.60000000 0.25000000 0.65000000 1.0 0.58750000 0.25000000 0.66250000 1.0 0.57500000 0.25000000 0.67500000 1.0 0.56250000 0.25000000 0.68750000 1.0 0.55000000 0.25000000 0.70000000 1.0 0.53750000 0.25000000 0.71250000 1.0 0.52500000 0.25000000 0.72500000 1.0 0.51250000 0.25000000 0.73750000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.26250000 0.73750000 1.0 0.50000000 0.27500000 0.72500000 1.0 0.50000000 0.28750000 0.71250000 1.0 0.50000000 0.30000000 0.70000000 1.0 0.50000000 0.31250000 0.68750000 1.0 0.50000000 0.32500000 0.67500000 1.0 0.50000000 0.33750000 0.66250000 1.0 0.50000000 0.35000000 0.65000000 1.0 0.50000000 0.36250000 0.63750000 1.0 0.50000000 0.37500000 0.62500000 1.0 0.50000000 0.38750000 0.61250000 1.0 0.50000000 0.40000000 0.60000000 1.0 0.50000000 0.41250000 0.58750000 1.0 0.50000000 0.42500000 0.57500000 1.0 0.50000000 0.43750000 0.56250000 1.0 0.50000000 0.45000000 0.55000000 1.0 0.50000000 0.46250000 0.53750000 1.0 0.50000000 0.47500000 0.52500000 1.0 0.50000000 0.48750000 0.51250000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49264706 0.49264706 0.51470588 1.0 0.48529412 0.48529412 0.52941176 1.0 0.47794118 0.47794118 0.54411765 1.0 0.47058824 0.47058824 0.55882353 1.0 0.46323529 0.46323529 0.57352941 1.0 0.45588235 0.45588235 0.58823529 1.0 0.44852941 0.44852941 0.60294118 1.0 0.44117647 0.44117647 0.61764706 1.0 0.43382353 0.43382353 0.63235294 1.0 0.42647059 0.42647059 0.64705882 1.0 0.41911765 0.41911765 0.66176471 1.0 0.41176471 0.41176471 0.67647059 1.0 0.40441176 0.40441176 0.69117647 1.0 0.39705882 0.39705882 0.70588235 1.0 0.38970588 0.38970588 0.72058824 1.0 0.38235294 0.38235294 0.73529412 1.0 0.37500000 0.37500000 0.75000000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61250000 0.22500000 0.61250000 1.0 0.60000000 0.20000000 0.60000000 1.0 0.58750000 0.17500000 0.58750000 1.0 0.57500000 0.15000000 0.57500000 1.0 0.56250000 0.12500000 0.56250000 1.0 0.55000000 0.10000000 0.55000000 1.0 0.53750000 0.07500000 0.53750000 1.0 0.52500000 0.05000000 0.52500000 1.0 0.51250000 0.02500000 0.51250000 1.0 0.50000000 0.00000000 0.50000000 1.0