! Pwscf input file created with ciftopw.py ! Compound: CsFeCl4 &control calculation = 'bands' prefix = 'CsFeCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5020921914049996 celldm(2) = 1.3188243526941918 celldm(3) = 1.6389083275017495 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 224 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06818182 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.11363636 -0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15909091 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.20454545 0.00000000 0.00000000 1.0 0.22727273 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.29545455 -0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.34090909 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.38636364 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.43181818 -0.00000000 0.00000000 1.0 0.45454545 -0.00000000 0.00000000 1.0 0.47727273 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02941176 0.00000000 1.0 0.50000000 0.05882353 0.00000000 1.0 0.50000000 0.08823529 0.00000000 1.0 0.50000000 0.11764706 0.00000000 1.0 0.50000000 0.14705882 0.00000000 1.0 0.50000000 0.17647059 0.00000000 1.0 0.50000000 0.20588235 0.00000000 1.0 0.50000000 0.23529412 0.00000000 1.0 0.50000000 0.26470588 0.00000000 1.0 0.50000000 0.29411765 0.00000000 1.0 0.50000000 0.32352941 0.00000000 1.0 0.50000000 0.35294118 0.00000000 1.0 0.50000000 0.38235294 0.00000000 1.0 0.50000000 0.41176471 0.00000000 1.0 0.50000000 0.44117647 0.00000000 1.0 0.50000000 0.47058824 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47058824 0.00000000 1.0 0.00000000 0.44117647 0.00000000 1.0 0.00000000 0.41176471 0.00000000 1.0 0.00000000 0.38235294 0.00000000 1.0 0.00000000 0.35294118 0.00000000 1.0 0.00000000 0.32352941 0.00000000 1.0 0.00000000 0.29411765 0.00000000 1.0 0.00000000 0.26470588 0.00000000 1.0 0.00000000 0.23529412 0.00000000 1.0 0.00000000 0.20588235 0.00000000 1.0 0.00000000 0.17647059 0.00000000 1.0 0.00000000 0.14705882 0.00000000 1.0 0.00000000 0.11764706 0.00000000 1.0 0.00000000 0.08823529 0.00000000 1.0 0.00000000 0.05882353 0.00000000 1.0 0.00000000 0.02941176 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 -0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 -0.00000000 0.00000000 0.32142857 1.0 -0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.42857143 1.0 -0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 -0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 -0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 -0.00000000 0.50000000 1.0 0.45454545 -0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02941176 0.50000000 1.0 0.50000000 0.05882353 0.50000000 1.0 0.50000000 0.08823529 0.50000000 1.0 0.50000000 0.11764706 0.50000000 1.0 0.50000000 0.14705882 0.50000000 1.0 0.50000000 0.17647059 0.50000000 1.0 0.50000000 0.20588235 0.50000000 1.0 0.50000000 0.23529412 0.50000000 1.0 0.50000000 0.26470588 0.50000000 1.0 0.50000000 0.29411765 0.50000000 1.0 0.50000000 0.32352941 0.50000000 1.0 0.50000000 0.35294118 0.50000000 1.0 0.50000000 0.38235294 0.50000000 1.0 0.50000000 0.41176471 0.50000000 1.0 0.50000000 0.44117647 0.50000000 1.0 0.50000000 0.47058824 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47058824 0.50000000 1.0 0.00000000 0.44117647 0.50000000 1.0 0.00000000 0.41176471 0.50000000 1.0 0.00000000 0.38235294 0.50000000 1.0 0.00000000 0.35294118 0.50000000 1.0 0.00000000 0.32352941 0.50000000 1.0 0.00000000 0.29411765 0.50000000 1.0 0.00000000 0.26470588 0.50000000 1.0 0.00000000 0.23529412 0.50000000 1.0 0.00000000 0.20588235 0.50000000 1.0 0.00000000 0.17647059 0.50000000 1.0 0.00000000 0.14705882 0.50000000 1.0 0.00000000 0.11764706 0.50000000 1.0 0.00000000 0.08823529 0.50000000 1.0 0.00000000 0.05882353 0.50000000 1.0 0.00000000 0.02941176 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03571429 1.0 0.00000000 0.50000000 0.07142857 1.0 0.00000000 0.50000000 0.10714286 1.0 0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.17857143 1.0 0.00000000 0.50000000 0.21428571 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.28571429 1.0 -0.00000000 0.50000000 0.32142857 1.0 -0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.39285714 1.0 0.00000000 0.50000000 0.42857143 1.0 -0.00000000 0.50000000 0.46428571 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.39285714 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.32142857 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 -0.00000000 0.17857143 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.10714286 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.03571429 1.0 0.50000000 0.50000000 0.07142857 1.0 0.50000000 0.50000000 0.10714286 1.0 0.50000000 0.50000000 0.14285714 1.0 0.50000000 0.50000000 0.17857143 1.0 0.50000000 0.50000000 0.21428571 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.28571429 1.0 0.50000000 0.50000000 0.32142857 1.0 0.50000000 0.50000000 0.35714286 1.0 0.50000000 0.50000000 0.39285714 1.0 0.50000000 0.50000000 0.42857143 1.0 0.50000000 0.50000000 0.46428571 1.0 0.50000000 0.50000000 0.50000000 1.0