! Pwscf input file created with ciftopw.py ! Compound: Al6Tc &control calculation = 'bands' prefix = 'Al6Tc' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5280310606786394 celldm(2) = 1.0000000000000000 celldm(3) = 1.7852180047759396 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1447129009981787 nat = 14 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 448.00000000 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 Tc 98.0000 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.01039978 0.01039978 0.00000000 1.0 0.02079956 0.02079956 0.00000000 1.0 0.03119934 0.03119934 0.00000000 1.0 0.04159912 0.04159912 0.00000000 1.0 0.05199890 0.05199890 0.00000000 1.0 0.06239868 0.06239868 0.00000000 1.0 0.07279846 0.07279846 0.00000000 1.0 0.08319824 0.08319824 0.00000000 1.0 0.09359802 0.09359802 0.00000000 1.0 0.10399780 0.10399780 0.00000000 1.0 0.11439758 0.11439758 0.00000000 1.0 0.12479736 0.12479736 0.00000000 1.0 0.13519714 0.13519714 0.00000000 1.0 0.14559691 0.14559691 0.00000000 1.0 0.15599669 0.15599669 0.00000000 1.0 0.16639647 0.16639647 0.00000000 1.0 0.17679625 0.17679625 0.00000000 1.0 0.18719603 0.18719603 0.00000000 1.0 0.19759581 0.19759581 0.00000000 1.0 0.20799559 0.20799559 0.00000000 1.0 0.21839537 0.21839537 0.00000000 1.0 0.22879515 0.22879515 0.00000000 1.0 0.23919493 0.23919493 0.00000000 1.0 0.24959471 0.24959471 0.00000000 1.0 0.25999449 0.25999449 0.00000000 1.0 0.27039427 0.27039427 0.00000000 1.0 0.28079405 0.28079405 0.00000000 1.0 0.29119383 0.29119383 0.00000000 1.0 0.30159361 0.30159361 0.00000000 1.0 0.31199339 0.31199339 0.00000000 1.0 0.32239317 0.32239317 0.00000000 1.0 0.33279295 0.33279295 0.00000000 1.0 0.34319273 0.34319273 0.00000000 1.0 0.35359251 0.35359251 0.00000000 1.0 0.36399229 0.36399229 0.00000000 1.0 0.37439207 0.37439207 0.00000000 1.0 0.38479185 0.38479185 0.00000000 1.0 0.39519163 0.39519163 0.00000000 1.0 0.40559141 0.40559141 0.00000000 1.0 0.41599119 0.41599119 0.00000000 1.0 0.42639096 0.42639096 0.00000000 1.0 0.43679074 0.43679074 0.00000000 1.0 0.43679074 0.43679074 0.00000000 1.0 0.42119107 0.43904822 0.00000000 1.0 0.40559141 0.44130569 0.00000000 1.0 0.38999174 0.44356316 0.00000000 1.0 0.37439207 0.44582064 0.00000000 1.0 0.35879240 0.44807811 0.00000000 1.0 0.34319273 0.45033558 0.00000000 1.0 0.32759306 0.45259306 0.00000000 1.0 0.31199339 0.45485053 0.00000000 1.0 0.29639372 0.45710801 0.00000000 1.0 0.28079405 0.45936548 0.00000000 1.0 0.26519438 0.46162295 0.00000000 1.0 0.24959471 0.46388043 0.00000000 1.0 0.23399504 0.46613790 0.00000000 1.0 0.21839537 0.46839537 0.00000000 1.0 0.20279570 0.47065285 0.00000000 1.0 0.18719603 0.47291032 0.00000000 1.0 0.17159636 0.47516779 0.00000000 1.0 0.15599669 0.47742527 0.00000000 1.0 0.14039702 0.47968274 0.00000000 1.0 0.12479736 0.48194021 0.00000000 1.0 0.10919769 0.48419769 0.00000000 1.0 0.09359802 0.48645516 0.00000000 1.0 0.07799835 0.48871263 0.00000000 1.0 0.06239868 0.49097011 0.00000000 1.0 0.04679901 0.49322758 0.00000000 1.0 0.03119934 0.49548505 0.00000000 1.0 0.01559967 0.49774253 0.00000000 1.0 0.00000000 0.50000000 0.00000000 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 -0.00000000 0.50000000 0.50000000 1.0 0.01559967 0.49774253 0.50000000 1.0 0.03119934 0.49548505 0.50000000 1.0 0.04679901 0.49322758 0.50000000 1.0 0.06239868 0.49097011 0.50000000 1.0 0.07799835 0.48871263 0.50000000 1.0 0.09359802 0.48645516 0.50000000 1.0 0.10919769 0.48419769 0.50000000 1.0 0.12479736 0.48194021 0.50000000 1.0 0.14039702 0.47968274 0.50000000 1.0 0.15599669 0.47742527 0.50000000 1.0 0.17159636 0.47516779 0.50000000 1.0 0.18719603 0.47291032 0.50000000 1.0 0.20279570 0.47065285 0.50000000 1.0 0.21839537 0.46839537 0.50000000 1.0 0.23399504 0.46613790 0.50000000 1.0 0.24959471 0.46388043 0.50000000 1.0 0.26519438 0.46162295 0.50000000 1.0 0.28079405 0.45936548 0.50000000 1.0 0.29639372 0.45710801 0.50000000 1.0 0.31199339 0.45485053 0.50000000 1.0 0.32759306 0.45259306 0.50000000 1.0 0.34319273 0.45033558 0.50000000 1.0 0.35879240 0.44807811 0.50000000 1.0 0.37439207 0.44582064 0.50000000 1.0 0.38999174 0.44356316 0.50000000 1.0 0.40559141 0.44130569 0.50000000 1.0 0.42119107 0.43904822 0.50000000 1.0 0.43679074 0.43679074 0.50000000 1.0 0.43679074 0.43679074 0.50000000 1.0 0.42639096 0.42639096 0.50000000 1.0 0.41599119 0.41599119 0.50000000 1.0 0.40559141 0.40559141 0.50000000 1.0 0.39519163 0.39519163 0.50000000 1.0 0.38479185 0.38479185 0.50000000 1.0 0.37439207 0.37439207 0.50000000 1.0 0.36399229 0.36399229 0.50000000 1.0 0.35359251 0.35359251 0.50000000 1.0 0.34319273 0.34319273 0.50000000 1.0 0.33279295 0.33279295 0.50000000 1.0 0.32239317 0.32239317 0.50000000 1.0 0.31199339 0.31199339 0.50000000 1.0 0.30159361 0.30159361 0.50000000 1.0 0.29119383 0.29119383 0.50000000 1.0 0.28079405 0.28079405 0.50000000 1.0 0.27039427 0.27039427 0.50000000 1.0 0.25999449 0.25999449 0.50000000 1.0 0.24959471 0.24959471 0.50000000 1.0 0.23919493 0.23919493 0.50000000 1.0 0.22879515 0.22879515 0.50000000 1.0 0.21839537 0.21839537 0.50000000 1.0 0.20799559 0.20799559 0.50000000 1.0 0.19759581 0.19759581 0.50000000 1.0 0.18719603 0.18719603 0.50000000 1.0 0.17679625 0.17679625 0.50000000 1.0 0.16639647 0.16639647 0.50000000 1.0 0.15599669 0.15599669 0.50000000 1.0 0.14559691 0.14559691 0.50000000 1.0 0.13519714 0.13519714 0.50000000 1.0 0.12479736 0.12479736 0.50000000 1.0 0.11439758 0.11439758 0.50000000 1.0 0.10399780 0.10399780 0.50000000 1.0 0.09359802 0.09359802 0.50000000 1.0 0.08319824 0.08319824 0.50000000 1.0 0.07279846 0.07279846 0.50000000 1.0 0.06239868 0.06239868 0.50000000 1.0 0.05199890 0.05199890 0.50000000 1.0 0.04159912 0.04159912 0.50000000 1.0 0.03119934 0.03119934 0.50000000 1.0 0.02079956 0.02079956 0.50000000 1.0 0.01039978 0.01039978 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47222222 1.0 0.00000000 -0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.38888889 1.0 -0.00000000 0.00000000 0.36111111 1.0 0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.13888889 1.0 -0.00000000 0.00000000 0.11111111 1.0 0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.05555556 1.0 -0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01190476 0.01190476 0.00000000 1.0 -0.02380952 0.02380952 0.00000000 1.0 -0.03571429 0.03571429 0.00000000 1.0 -0.04761905 0.04761905 0.00000000 1.0 -0.05952381 0.05952381 0.00000000 1.0 -0.07142857 0.07142857 0.00000000 1.0 -0.08333333 0.08333333 0.00000000 1.0 -0.09523810 0.09523810 0.00000000 1.0 -0.10714286 0.10714286 0.00000000 1.0 -0.11904762 0.11904762 0.00000000 1.0 -0.13095238 0.13095238 0.00000000 1.0 -0.14285714 0.14285714 0.00000000 1.0 -0.15476190 0.15476190 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.17857143 0.17857143 0.00000000 1.0 -0.19047619 0.19047619 0.00000000 1.0 -0.20238095 0.20238095 0.00000000 1.0 -0.21428571 0.21428571 0.00000000 1.0 -0.22619048 0.22619048 0.00000000 1.0 -0.23809524 0.23809524 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26190476 0.26190476 0.00000000 1.0 -0.27380952 0.27380952 0.00000000 1.0 -0.28571429 0.28571429 0.00000000 1.0 -0.29761905 0.29761905 0.00000000 1.0 -0.30952381 0.30952381 0.00000000 1.0 -0.32142857 0.32142857 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.34523810 0.34523810 0.00000000 1.0 -0.35714286 0.35714286 0.00000000 1.0 -0.36904762 0.36904762 0.00000000 1.0 -0.38095238 0.38095238 0.00000000 1.0 -0.39285714 0.39285714 0.00000000 1.0 -0.40476190 0.40476190 0.00000000 1.0 -0.41666667 0.41666667 0.00000000 1.0 -0.42857143 0.42857143 0.00000000 1.0 -0.44047619 0.44047619 0.00000000 1.0 -0.45238095 0.45238095 0.00000000 1.0 -0.46428571 0.46428571 0.00000000 1.0 -0.47619048 0.47619048 0.00000000 1.0 -0.48809524 0.48809524 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49097011 0.50902989 0.00000000 1.0 -0.48194021 0.51805979 0.00000000 1.0 -0.47291032 0.52708968 0.00000000 1.0 -0.46388043 0.53611957 0.00000000 1.0 -0.45485053 0.54514947 0.00000000 1.0 -0.44582064 0.55417936 0.00000000 1.0 -0.43679074 0.56320926 0.00000000 1.0 -0.43679074 0.56320926 0.00000000 1.0 -0.43679074 0.56320926 0.02777778 1.0 -0.43679074 0.56320926 0.05555556 1.0 -0.43679074 0.56320926 0.08333333 1.0 -0.43679074 0.56320926 0.11111111 1.0 -0.43679074 0.56320926 0.13888889 1.0 -0.43679074 0.56320926 0.16666667 1.0 -0.43679074 0.56320926 0.19444444 1.0 -0.43679074 0.56320926 0.22222222 1.0 -0.43679074 0.56320926 0.25000000 1.0 -0.43679074 0.56320926 0.27777778 1.0 -0.43679074 0.56320926 0.30555556 1.0 -0.43679074 0.56320926 0.33333333 1.0 -0.43679074 0.56320926 0.36111111 1.0 -0.43679074 0.56320926 0.38888889 1.0 -0.43679074 0.56320926 0.41666667 1.0 -0.43679074 0.56320926 0.44444444 1.0 -0.43679074 0.56320926 0.47222222 1.0 -0.43679074 0.56320926 0.50000000 1.0 -0.43679074 0.56320926 0.50000000 1.0 -0.44582064 0.55417936 0.50000000 1.0 -0.45485053 0.54514947 0.50000000 1.0 -0.46388043 0.53611957 0.50000000 1.0 -0.47291032 0.52708968 0.50000000 1.0 -0.48194021 0.51805979 0.50000000 1.0 -0.49097011 0.50902989 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47222222 1.0 -0.50000000 0.50000000 0.44444444 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.38888889 1.0 -0.50000000 0.50000000 0.36111111 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.30555556 1.0 -0.50000000 0.50000000 0.27777778 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22222222 1.0 -0.50000000 0.50000000 0.19444444 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.13888889 1.0 -0.50000000 0.50000000 0.11111111 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.05555556 1.0 -0.50000000 0.50000000 0.02777778 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01190476 0.01190476 0.50000000 1.0 -0.02380952 0.02380952 0.50000000 1.0 -0.03571429 0.03571429 0.50000000 1.0 -0.04761905 0.04761905 0.50000000 1.0 -0.05952381 0.05952381 0.50000000 1.0 -0.07142857 0.07142857 0.50000000 1.0 -0.08333333 0.08333333 0.50000000 1.0 -0.09523810 0.09523810 0.50000000 1.0 -0.10714286 0.10714286 0.50000000 1.0 -0.11904762 0.11904762 0.50000000 1.0 -0.13095238 0.13095238 0.50000000 1.0 -0.14285714 0.14285714 0.50000000 1.0 -0.15476190 0.15476190 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.17857143 0.17857143 0.50000000 1.0 -0.19047619 0.19047619 0.50000000 1.0 -0.20238095 0.20238095 0.50000000 1.0 -0.21428571 0.21428571 0.50000000 1.0 -0.22619048 0.22619048 0.50000000 1.0 -0.23809524 0.23809524 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26190476 0.26190476 0.50000000 1.0 -0.27380952 0.27380952 0.50000000 1.0 -0.28571429 0.28571429 0.50000000 1.0 -0.29761905 0.29761905 0.50000000 1.0 -0.30952381 0.30952381 0.50000000 1.0 -0.32142857 0.32142857 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.34523810 0.34523810 0.50000000 1.0 -0.35714286 0.35714286 0.50000000 1.0 -0.36904762 0.36904762 0.50000000 1.0 -0.38095238 0.38095238 0.50000000 1.0 -0.39285714 0.39285714 0.50000000 1.0 -0.40476190 0.40476190 0.50000000 1.0 -0.41666667 0.41666667 0.50000000 1.0 -0.42857143 0.42857143 0.50000000 1.0 -0.44047619 0.44047619 0.50000000 1.0 -0.45238095 0.45238095 0.50000000 1.0 -0.46428571 0.46428571 0.50000000 1.0 -0.47619048 0.47619048 0.50000000 1.0 -0.48809524 0.48809524 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0