! Pwscf input file created with ciftopw.py ! Compound: Fe3C &control calculation = 'bands' prefix = 'Fe3C' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5982532499500000 celldm(2) = 1.1164835164835165 celldm(3) = 1.6087912087912088 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 46.00000000 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 Fe 55.8450 Fe.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 364 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 0.00000000 1.0 0.02857143 0.00000000 0.00000000 1.0 0.04285714 0.00000000 0.00000000 1.0 0.05714286 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11428571 0.00000000 0.00000000 1.0 0.12857143 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 -0.00000000 0.00000000 1.0 0.17142857 0.00000000 0.00000000 1.0 0.18571429 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22857143 0.00000000 0.00000000 1.0 0.24285714 0.00000000 0.00000000 1.0 0.25714286 0.00000000 0.00000000 1.0 0.27142857 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31428571 -0.00000000 0.00000000 1.0 0.32857143 -0.00000000 0.00000000 1.0 0.34285714 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37142857 0.00000000 0.00000000 1.0 0.38571429 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41428571 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44285714 0.00000000 0.00000000 1.0 0.45714286 0.00000000 0.00000000 1.0 0.47142857 -0.00000000 0.00000000 1.0 0.48571429 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01612903 0.00000000 1.0 0.50000000 0.03225806 0.00000000 1.0 0.50000000 0.04838710 0.00000000 1.0 0.50000000 0.06451613 0.00000000 1.0 0.50000000 0.08064516 0.00000000 1.0 0.50000000 0.09677419 0.00000000 1.0 0.50000000 0.11290323 0.00000000 1.0 0.50000000 0.12903226 0.00000000 1.0 0.50000000 0.14516129 0.00000000 1.0 0.50000000 0.16129032 0.00000000 1.0 0.50000000 0.17741935 0.00000000 1.0 0.50000000 0.19354839 0.00000000 1.0 0.50000000 0.20967742 0.00000000 1.0 0.50000000 0.22580645 0.00000000 1.0 0.50000000 0.24193548 0.00000000 1.0 0.50000000 0.25806452 0.00000000 1.0 0.50000000 0.27419355 0.00000000 1.0 0.50000000 0.29032258 0.00000000 1.0 0.50000000 0.30645161 0.00000000 1.0 0.50000000 0.32258065 0.00000000 1.0 0.50000000 0.33870968 0.00000000 1.0 0.50000000 0.35483871 0.00000000 1.0 0.50000000 0.37096774 0.00000000 1.0 0.50000000 0.38709677 0.00000000 1.0 0.50000000 0.40322581 0.00000000 1.0 0.50000000 0.41935484 0.00000000 1.0 0.50000000 0.43548387 0.00000000 1.0 0.50000000 0.45161290 0.00000000 1.0 0.50000000 0.46774194 0.00000000 1.0 0.50000000 0.48387097 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48571429 0.50000000 0.00000000 1.0 0.47142857 0.50000000 0.00000000 1.0 0.45714286 0.50000000 0.00000000 1.0 0.44285714 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41428571 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38571429 0.50000000 0.00000000 1.0 0.37142857 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.34285714 0.50000000 0.00000000 1.0 0.32857143 0.50000000 0.00000000 1.0 0.31428571 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.27142857 0.50000000 0.00000000 1.0 0.25714286 0.50000000 0.00000000 1.0 0.24285714 0.50000000 0.00000000 1.0 0.22857143 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18571429 0.50000000 0.00000000 1.0 0.17142857 0.50000000 0.00000000 1.0 0.15714286 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12857143 0.50000000 0.00000000 1.0 0.11428571 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08571429 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05714286 0.50000000 0.00000000 1.0 0.04285714 0.50000000 0.00000000 1.0 0.02857143 0.50000000 0.00000000 1.0 0.01428571 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48387097 0.00000000 1.0 0.00000000 0.46774194 0.00000000 1.0 0.00000000 0.45161290 0.00000000 1.0 0.00000000 0.43548387 0.00000000 1.0 0.00000000 0.41935484 0.00000000 1.0 0.00000000 0.40322581 0.00000000 1.0 0.00000000 0.38709677 0.00000000 1.0 0.00000000 0.37096774 0.00000000 1.0 0.00000000 0.35483871 0.00000000 1.0 0.00000000 0.33870968 0.00000000 1.0 0.00000000 0.32258065 0.00000000 1.0 0.00000000 0.30645161 0.00000000 1.0 0.00000000 0.29032258 0.00000000 1.0 0.00000000 0.27419355 0.00000000 1.0 0.00000000 0.25806452 0.00000000 1.0 0.00000000 0.24193548 0.00000000 1.0 0.00000000 0.22580645 0.00000000 1.0 0.00000000 0.20967742 0.00000000 1.0 0.00000000 0.19354839 0.00000000 1.0 0.00000000 0.17741935 0.00000000 1.0 0.00000000 0.16129032 0.00000000 1.0 0.00000000 0.14516129 0.00000000 1.0 0.00000000 0.12903226 0.00000000 1.0 0.00000000 0.11290323 0.00000000 1.0 0.00000000 0.09677419 0.00000000 1.0 0.00000000 0.08064516 0.00000000 1.0 0.00000000 0.06451613 0.00000000 1.0 0.00000000 0.04838710 0.00000000 1.0 0.00000000 0.03225806 0.00000000 1.0 0.00000000 0.01612903 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02272727 1.0 -0.00000000 0.00000000 0.04545455 1.0 -0.00000000 -0.00000000 0.06818182 1.0 -0.00000000 0.00000000 0.09090909 1.0 0.00000000 -0.00000000 0.11363636 1.0 -0.00000000 -0.00000000 0.13636364 1.0 0.00000000 -0.00000000 0.15909091 1.0 -0.00000000 0.00000000 0.18181818 1.0 -0.00000000 -0.00000000 0.20454545 1.0 0.00000000 -0.00000000 0.22727273 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.27272727 1.0 -0.00000000 -0.00000000 0.29545455 1.0 0.00000000 -0.00000000 0.31818182 1.0 0.00000000 -0.00000000 0.34090909 1.0 -0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 -0.00000000 -0.00000000 0.40909091 1.0 -0.00000000 -0.00000000 0.43181818 1.0 0.00000000 -0.00000000 0.45454545 1.0 0.00000000 -0.00000000 0.47727273 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01428571 -0.00000000 0.50000000 1.0 0.02857143 -0.00000000 0.50000000 1.0 0.04285714 -0.00000000 0.50000000 1.0 0.05714286 -0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08571429 -0.00000000 0.50000000 1.0 0.10000000 -0.00000000 0.50000000 1.0 0.11428571 -0.00000000 0.50000000 1.0 0.12857143 -0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.15714286 -0.00000000 0.50000000 1.0 0.17142857 -0.00000000 0.50000000 1.0 0.18571429 0.00000000 0.50000000 1.0 0.20000000 -0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22857143 0.00000000 0.50000000 1.0 0.24285714 0.00000000 0.50000000 1.0 0.25714286 0.00000000 0.50000000 1.0 0.27142857 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31428571 -0.00000000 0.50000000 1.0 0.32857143 -0.00000000 0.50000000 1.0 0.34285714 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.37142857 0.00000000 0.50000000 1.0 0.38571429 -0.00000000 0.50000000 1.0 0.40000000 -0.00000000 0.50000000 1.0 0.41428571 0.00000000 0.50000000 1.0 0.42857143 -0.00000000 0.50000000 1.0 0.44285714 -0.00000000 0.50000000 1.0 0.45714286 0.00000000 0.50000000 1.0 0.47142857 -0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01612903 0.50000000 1.0 0.50000000 0.03225806 0.50000000 1.0 0.50000000 0.04838710 0.50000000 1.0 0.50000000 0.06451613 0.50000000 1.0 0.50000000 0.08064516 0.50000000 1.0 0.50000000 0.09677419 0.50000000 1.0 0.50000000 0.11290323 0.50000000 1.0 0.50000000 0.12903226 0.50000000 1.0 0.50000000 0.14516129 0.50000000 1.0 0.50000000 0.16129032 0.50000000 1.0 0.50000000 0.17741935 0.50000000 1.0 0.50000000 0.19354839 0.50000000 1.0 0.50000000 0.20967742 0.50000000 1.0 0.50000000 0.22580645 0.50000000 1.0 0.50000000 0.24193548 0.50000000 1.0 0.50000000 0.25806452 0.50000000 1.0 0.50000000 0.27419355 0.50000000 1.0 0.50000000 0.29032258 0.50000000 1.0 0.50000000 0.30645161 0.50000000 1.0 0.50000000 0.32258065 0.50000000 1.0 0.50000000 0.33870968 0.50000000 1.0 0.50000000 0.35483871 0.50000000 1.0 0.50000000 0.37096774 0.50000000 1.0 0.50000000 0.38709677 0.50000000 1.0 0.50000000 0.40322581 0.50000000 1.0 0.50000000 0.41935484 0.50000000 1.0 0.50000000 0.43548387 0.50000000 1.0 0.50000000 0.45161290 0.50000000 1.0 0.50000000 0.46774194 0.50000000 1.0 0.50000000 0.48387097 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.50000000 0.50000000 1.0 0.47142857 0.50000000 0.50000000 1.0 0.45714286 0.50000000 0.50000000 1.0 0.44285714 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.41428571 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38571429 0.50000000 0.50000000 1.0 0.37142857 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.34285714 0.50000000 0.50000000 1.0 0.32857143 0.50000000 0.50000000 1.0 0.31428571 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.27142857 0.50000000 0.50000000 1.0 0.25714286 0.50000000 0.50000000 1.0 0.24285714 0.50000000 0.50000000 1.0 0.22857143 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18571429 0.50000000 0.50000000 1.0 0.17142857 0.50000000 0.50000000 1.0 0.15714286 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.12857143 0.50000000 0.50000000 1.0 0.11428571 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08571429 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.05714286 0.50000000 0.50000000 1.0 0.04285714 0.50000000 0.50000000 1.0 0.02857143 0.50000000 0.50000000 1.0 0.01428571 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.48387097 0.50000000 1.0 -0.00000000 0.46774194 0.50000000 1.0 -0.00000000 0.45161290 0.50000000 1.0 -0.00000000 0.43548387 0.50000000 1.0 -0.00000000 0.41935484 0.50000000 1.0 -0.00000000 0.40322581 0.50000000 1.0 -0.00000000 0.38709677 0.50000000 1.0 -0.00000000 0.37096774 0.50000000 1.0 -0.00000000 0.35483871 0.50000000 1.0 -0.00000000 0.33870968 0.50000000 1.0 -0.00000000 0.32258065 0.50000000 1.0 -0.00000000 0.30645161 0.50000000 1.0 -0.00000000 0.29032258 0.50000000 1.0 -0.00000000 0.27419355 0.50000000 1.0 -0.00000000 0.25806452 0.50000000 1.0 -0.00000000 0.24193548 0.50000000 1.0 -0.00000000 0.22580645 0.50000000 1.0 -0.00000000 0.20967742 0.50000000 1.0 -0.00000000 0.19354839 0.50000000 1.0 -0.00000000 0.17741935 0.50000000 1.0 -0.00000000 0.16129032 0.50000000 1.0 -0.00000000 0.14516129 0.50000000 1.0 -0.00000000 0.12903226 0.50000000 1.0 -0.00000000 0.11290323 0.50000000 1.0 -0.00000000 0.09677419 0.50000000 1.0 -0.00000000 0.08064516 0.50000000 1.0 -0.00000000 0.06451613 0.50000000 1.0 -0.00000000 0.04838710 0.50000000 1.0 -0.00000000 0.03225806 0.50000000 1.0 -0.00000000 0.01612903 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02272727 1.0 -0.00000000 0.50000000 0.04545455 1.0 -0.00000000 0.50000000 0.06818182 1.0 -0.00000000 0.50000000 0.09090909 1.0 0.00000000 0.50000000 0.11363636 1.0 -0.00000000 0.50000000 0.13636364 1.0 0.00000000 0.50000000 0.15909091 1.0 -0.00000000 0.50000000 0.18181818 1.0 -0.00000000 0.50000000 0.20454545 1.0 0.00000000 0.50000000 0.22727273 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27272727 1.0 -0.00000000 0.50000000 0.29545455 1.0 0.00000000 0.50000000 0.31818182 1.0 0.00000000 0.50000000 0.34090909 1.0 -0.00000000 0.50000000 0.36363636 1.0 0.00000000 0.50000000 0.38636364 1.0 -0.00000000 0.50000000 0.40909091 1.0 -0.00000000 0.50000000 0.43181818 1.0 0.00000000 0.50000000 0.45454545 1.0 0.00000000 0.50000000 0.47727273 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47727273 1.0 0.50000000 -0.00000000 0.45454545 1.0 0.50000000 -0.00000000 0.43181818 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.38636364 1.0 0.50000000 -0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.34090909 1.0 0.50000000 -0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.29545455 1.0 0.50000000 -0.00000000 0.27272727 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.22727273 1.0 0.50000000 -0.00000000 0.20454545 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.15909091 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.11363636 1.0 0.50000000 -0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.06818182 1.0 0.50000000 -0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.02272727 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02272727 1.0 0.50000000 0.50000000 0.04545455 1.0 0.50000000 0.50000000 0.06818182 1.0 0.50000000 0.50000000 0.09090909 1.0 0.50000000 0.50000000 0.11363636 1.0 0.50000000 0.50000000 0.13636364 1.0 0.50000000 0.50000000 0.15909091 1.0 0.50000000 0.50000000 0.18181818 1.0 0.50000000 0.50000000 0.20454545 1.0 0.50000000 0.50000000 0.22727273 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27272727 1.0 0.50000000 0.50000000 0.29545455 1.0 0.50000000 0.50000000 0.31818182 1.0 0.50000000 0.50000000 0.34090909 1.0 0.50000000 0.50000000 0.36363636 1.0 0.50000000 0.50000000 0.38636364 1.0 0.50000000 0.50000000 0.40909091 1.0 0.50000000 0.50000000 0.43181818 1.0 0.50000000 0.50000000 0.45454545 1.0 0.50000000 0.50000000 0.47727273 1.0 0.50000000 0.50000000 0.50000000 1.0