! Pwscf input file created with ciftopw.py ! Compound: Ca2AuN &control calculation = 'bands' prefix = 'Ca2AuN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.4004168517164466 celldm(2) = 1.0000000000000002 celldm(3) = 0.5342203411220857 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9243599853567518 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 424.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 372 0.00000000 0.00000000 0.00000000 1.0 0.00564841 0.00564841 0.00000000 1.0 0.01129681 0.01129681 0.00000000 1.0 0.01694522 0.01694522 0.00000000 1.0 0.02259362 0.02259362 0.00000000 1.0 0.02824203 0.02824203 0.00000000 1.0 0.03389043 0.03389043 0.00000000 1.0 0.03953884 0.03953884 0.00000000 1.0 0.04518724 0.04518724 0.00000000 1.0 0.05083565 0.05083565 0.00000000 1.0 0.05648405 0.05648405 0.00000000 1.0 0.06213246 0.06213246 0.00000000 1.0 0.06778086 0.06778086 0.00000000 1.0 0.07342927 0.07342927 0.00000000 1.0 0.07907767 0.07907767 0.00000000 1.0 0.08472608 0.08472608 0.00000000 1.0 0.09037449 0.09037449 0.00000000 1.0 0.09602289 0.09602289 0.00000000 1.0 0.10167130 0.10167130 0.00000000 1.0 0.10731970 0.10731970 0.00000000 1.0 0.11296811 0.11296811 0.00000000 1.0 0.11861651 0.11861651 0.00000000 1.0 0.12426492 0.12426492 0.00000000 1.0 0.12991332 0.12991332 0.00000000 1.0 0.13556173 0.13556173 0.00000000 1.0 0.14121013 0.14121013 0.00000000 1.0 0.14685854 0.14685854 0.00000000 1.0 0.15250694 0.15250694 0.00000000 1.0 0.15815535 0.15815535 0.00000000 1.0 0.16380375 0.16380375 0.00000000 1.0 0.16945216 0.16945216 0.00000000 1.0 0.17510057 0.17510057 0.00000000 1.0 0.18074897 0.18074897 0.00000000 1.0 0.18639738 0.18639738 0.00000000 1.0 0.19204578 0.19204578 0.00000000 1.0 0.19769419 0.19769419 0.00000000 1.0 0.20334259 0.20334259 0.00000000 1.0 0.20899100 0.20899100 0.00000000 1.0 0.21463940 0.21463940 0.00000000 1.0 0.22028781 0.22028781 0.00000000 1.0 0.22593621 0.22593621 0.00000000 1.0 0.23158462 0.23158462 0.00000000 1.0 0.23723302 0.23723302 0.00000000 1.0 0.24288143 0.24288143 0.00000000 1.0 0.24852983 0.24852983 0.00000000 1.0 0.25417824 0.25417824 0.00000000 1.0 0.25982665 0.25982665 0.00000000 1.0 0.25982665 0.25982665 0.00000000 1.0 0.23095702 0.28651257 0.00000000 1.0 0.20208739 0.31319850 0.00000000 1.0 0.17321776 0.33988443 0.00000000 1.0 0.14434814 0.36657036 0.00000000 1.0 0.11547851 0.39325629 0.00000000 1.0 0.08660888 0.41994222 0.00000000 1.0 0.05773925 0.44662814 0.00000000 1.0 0.02886963 0.47331407 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01562500 1.0 0.00000000 0.50000000 0.03125000 1.0 0.00000000 0.50000000 0.04687500 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.07812500 1.0 0.00000000 0.50000000 0.09375000 1.0 0.00000000 0.50000000 0.10937500 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.14062500 1.0 0.00000000 0.50000000 0.15625000 1.0 0.00000000 0.50000000 0.17187500 1.0 0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.20312500 1.0 0.00000000 0.50000000 0.21875000 1.0 0.00000000 0.50000000 0.23437500 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26562500 1.0 0.00000000 0.50000000 0.28125000 1.0 0.00000000 0.50000000 0.29687500 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.32812500 1.0 0.00000000 0.50000000 0.34375000 1.0 0.00000000 0.50000000 0.35937500 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39062500 1.0 0.00000000 0.50000000 0.40625000 1.0 0.00000000 0.50000000 0.42187500 1.0 0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.45312500 1.0 0.00000000 0.50000000 0.46875000 1.0 0.00000000 0.50000000 0.48437500 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02886963 0.47331407 0.50000000 1.0 0.05773925 0.44662814 0.50000000 1.0 0.08660888 0.41994222 0.50000000 1.0 0.11547851 0.39325629 0.50000000 1.0 0.14434814 0.36657036 0.50000000 1.0 0.17321776 0.33988443 0.50000000 1.0 0.20208739 0.31319850 0.50000000 1.0 0.23095702 0.28651257 0.50000000 1.0 0.25982665 0.25982665 0.50000000 1.0 0.25982665 0.25982665 0.50000000 1.0 0.25417824 0.25417824 0.50000000 1.0 0.24852983 0.24852983 0.50000000 1.0 0.24288143 0.24288143 0.50000000 1.0 0.23723302 0.23723302 0.50000000 1.0 0.23158462 0.23158462 0.50000000 1.0 0.22593621 0.22593621 0.50000000 1.0 0.22028781 0.22028781 0.50000000 1.0 0.21463940 0.21463940 0.50000000 1.0 0.20899100 0.20899100 0.50000000 1.0 0.20334259 0.20334259 0.50000000 1.0 0.19769419 0.19769419 0.50000000 1.0 0.19204578 0.19204578 0.50000000 1.0 0.18639738 0.18639738 0.50000000 1.0 0.18074897 0.18074897 0.50000000 1.0 0.17510057 0.17510057 0.50000000 1.0 0.16945216 0.16945216 0.50000000 1.0 0.16380375 0.16380375 0.50000000 1.0 0.15815535 0.15815535 0.50000000 1.0 0.15250694 0.15250694 0.50000000 1.0 0.14685854 0.14685854 0.50000000 1.0 0.14121013 0.14121013 0.50000000 1.0 0.13556173 0.13556173 0.50000000 1.0 0.12991332 0.12991332 0.50000000 1.0 0.12426492 0.12426492 0.50000000 1.0 0.11861651 0.11861651 0.50000000 1.0 0.11296811 0.11296811 0.50000000 1.0 0.10731970 0.10731970 0.50000000 1.0 0.10167130 0.10167130 0.50000000 1.0 0.09602289 0.09602289 0.50000000 1.0 0.09037449 0.09037449 0.50000000 1.0 0.08472608 0.08472608 0.50000000 1.0 0.07907767 0.07907767 0.50000000 1.0 0.07342927 0.07342927 0.50000000 1.0 0.06778086 0.06778086 0.50000000 1.0 0.06213246 0.06213246 0.50000000 1.0 0.05648405 0.05648405 0.50000000 1.0 0.05083565 0.05083565 0.50000000 1.0 0.04518724 0.04518724 0.50000000 1.0 0.03953884 0.03953884 0.50000000 1.0 0.03389043 0.03389043 0.50000000 1.0 0.02824203 0.02824203 0.50000000 1.0 0.02259362 0.02259362 0.50000000 1.0 0.01694522 0.01694522 0.50000000 1.0 0.01129681 0.01129681 0.50000000 1.0 0.00564841 0.00564841 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48437500 1.0 -0.00000000 -0.00000000 0.46875000 1.0 -0.00000000 0.00000000 0.45312500 1.0 -0.00000000 0.00000000 0.43750000 1.0 -0.00000000 0.00000000 0.42187500 1.0 -0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.39062500 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.35937500 1.0 -0.00000000 0.00000000 0.34375000 1.0 -0.00000000 0.00000000 0.32812500 1.0 -0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.29687500 1.0 -0.00000000 0.00000000 0.28125000 1.0 -0.00000000 0.00000000 0.26562500 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.23437500 1.0 -0.00000000 0.00000000 0.21875000 1.0 -0.00000000 0.00000000 0.20312500 1.0 0.00000000 0.00000000 0.18750000 1.0 -0.00000000 0.00000000 0.17187500 1.0 -0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.14062500 1.0 -0.00000000 -0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.10937500 1.0 0.00000000 -0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.07812500 1.0 -0.00000000 0.00000000 0.06250000 1.0 0.00000000 -0.00000000 0.04687500 1.0 -0.00000000 0.00000000 0.03125000 1.0 0.00000000 -0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02777778 0.02777778 0.00000000 1.0 -0.05555556 0.05555556 0.00000000 1.0 -0.08333333 0.08333333 0.00000000 1.0 -0.11111111 0.11111111 0.00000000 1.0 -0.13888889 0.13888889 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.19444444 0.19444444 0.00000000 1.0 -0.22222222 0.22222222 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27777778 0.27777778 0.00000000 1.0 -0.30555556 0.30555556 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.36111111 0.36111111 0.00000000 1.0 -0.38888889 0.38888889 0.00000000 1.0 -0.41666667 0.41666667 0.00000000 1.0 -0.44444444 0.44444444 0.00000000 1.0 -0.47222222 0.47222222 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49441457 0.50558543 0.00000000 1.0 -0.48882915 0.51117085 0.00000000 1.0 -0.48324372 0.51675628 0.00000000 1.0 -0.47765829 0.52234171 0.00000000 1.0 -0.47207287 0.52792713 0.00000000 1.0 -0.46648744 0.53351256 0.00000000 1.0 -0.46090201 0.53909799 0.00000000 1.0 -0.45531659 0.54468341 0.00000000 1.0 -0.44973116 0.55026884 0.00000000 1.0 -0.44414573 0.55585427 0.00000000 1.0 -0.43856030 0.56143970 0.00000000 1.0 -0.43297488 0.56702512 0.00000000 1.0 -0.42738945 0.57261055 0.00000000 1.0 -0.42180402 0.57819598 0.00000000 1.0 -0.41621860 0.58378140 0.00000000 1.0 -0.41063317 0.58936683 0.00000000 1.0 -0.40504774 0.59495226 0.00000000 1.0 -0.39946232 0.60053768 0.00000000 1.0 -0.39387689 0.60612311 0.00000000 1.0 -0.38829146 0.61170854 0.00000000 1.0 -0.38270604 0.61729396 0.00000000 1.0 -0.37712061 0.62287939 0.00000000 1.0 -0.37153518 0.62846482 0.00000000 1.0 -0.36594976 0.63405024 0.00000000 1.0 -0.36036433 0.63963567 0.00000000 1.0 -0.35477890 0.64522110 0.00000000 1.0 -0.34919348 0.65080652 0.00000000 1.0 -0.34360805 0.65639195 0.00000000 1.0 -0.33802262 0.66197738 0.00000000 1.0 -0.33243719 0.66756281 0.00000000 1.0 -0.32685177 0.67314823 0.00000000 1.0 -0.32126634 0.67873366 0.00000000 1.0 -0.31568091 0.68431909 0.00000000 1.0 -0.31009549 0.68990451 0.00000000 1.0 -0.30451006 0.69548994 0.00000000 1.0 -0.29892463 0.70107537 0.00000000 1.0 -0.29333921 0.70666079 0.00000000 1.0 -0.28775378 0.71224622 0.00000000 1.0 -0.28216835 0.71783165 0.00000000 1.0 -0.27658293 0.72341707 0.00000000 1.0 -0.27099750 0.72900250 0.00000000 1.0 -0.26541207 0.73458793 0.00000000 1.0 -0.25982665 0.74017335 0.00000000 1.0 -0.25982665 0.74017335 0.00000000 1.0 -0.25982665 0.74017335 0.01562500 1.0 -0.25982665 0.74017335 0.03125000 1.0 -0.25982665 0.74017335 0.04687500 1.0 -0.25982665 0.74017335 0.06250000 1.0 -0.25982665 0.74017335 0.07812500 1.0 -0.25982665 0.74017335 0.09375000 1.0 -0.25982665 0.74017335 0.10937500 1.0 -0.25982665 0.74017335 0.12500000 1.0 -0.25982665 0.74017335 0.14062500 1.0 -0.25982665 0.74017335 0.15625000 1.0 -0.25982665 0.74017335 0.17187500 1.0 -0.25982665 0.74017335 0.18750000 1.0 -0.25982665 0.74017335 0.20312500 1.0 -0.25982665 0.74017335 0.21875000 1.0 -0.25982665 0.74017335 0.23437500 1.0 -0.25982665 0.74017335 0.25000000 1.0 -0.25982665 0.74017335 0.26562500 1.0 -0.25982665 0.74017335 0.28125000 1.0 -0.25982665 0.74017335 0.29687500 1.0 -0.25982665 0.74017335 0.31250000 1.0 -0.25982665 0.74017335 0.32812500 1.0 -0.25982665 0.74017335 0.34375000 1.0 -0.25982665 0.74017335 0.35937500 1.0 -0.25982665 0.74017335 0.37500000 1.0 -0.25982665 0.74017335 0.39062500 1.0 -0.25982665 0.74017335 0.40625000 1.0 -0.25982665 0.74017335 0.42187500 1.0 -0.25982665 0.74017335 0.43750000 1.0 -0.25982665 0.74017335 0.45312500 1.0 -0.25982665 0.74017335 0.46875000 1.0 -0.25982665 0.74017335 0.48437500 1.0 -0.25982665 0.74017335 0.50000000 1.0 -0.25982665 0.74017335 0.50000000 1.0 -0.26541207 0.73458793 0.50000000 1.0 -0.27099750 0.72900250 0.50000000 1.0 -0.27658293 0.72341707 0.50000000 1.0 -0.28216835 0.71783165 0.50000000 1.0 -0.28775378 0.71224622 0.50000000 1.0 -0.29333921 0.70666079 0.50000000 1.0 -0.29892463 0.70107537 0.50000000 1.0 -0.30451006 0.69548994 0.50000000 1.0 -0.31009549 0.68990451 0.50000000 1.0 -0.31568091 0.68431909 0.50000000 1.0 -0.32126634 0.67873366 0.50000000 1.0 -0.32685177 0.67314823 0.50000000 1.0 -0.33243719 0.66756281 0.50000000 1.0 -0.33802262 0.66197738 0.50000000 1.0 -0.34360805 0.65639195 0.50000000 1.0 -0.34919348 0.65080652 0.50000000 1.0 -0.35477890 0.64522110 0.50000000 1.0 -0.36036433 0.63963567 0.50000000 1.0 -0.36594976 0.63405024 0.50000000 1.0 -0.37153518 0.62846482 0.50000000 1.0 -0.37712061 0.62287939 0.50000000 1.0 -0.38270604 0.61729396 0.50000000 1.0 -0.38829146 0.61170854 0.50000000 1.0 -0.39387689 0.60612311 0.50000000 1.0 -0.39946232 0.60053768 0.50000000 1.0 -0.40504774 0.59495226 0.50000000 1.0 -0.41063317 0.58936683 0.50000000 1.0 -0.41621860 0.58378140 0.50000000 1.0 -0.42180402 0.57819598 0.50000000 1.0 -0.42738945 0.57261055 0.50000000 1.0 -0.43297488 0.56702512 0.50000000 1.0 -0.43856030 0.56143970 0.50000000 1.0 -0.44414573 0.55585427 0.50000000 1.0 -0.44973116 0.55026884 0.50000000 1.0 -0.45531659 0.54468341 0.50000000 1.0 -0.46090201 0.53909799 0.50000000 1.0 -0.46648744 0.53351256 0.50000000 1.0 -0.47207287 0.52792713 0.50000000 1.0 -0.47765829 0.52234171 0.50000000 1.0 -0.48324372 0.51675628 0.50000000 1.0 -0.48882915 0.51117085 0.50000000 1.0 -0.49441457 0.50558543 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48437500 1.0 -0.50000000 0.50000000 0.46875000 1.0 -0.50000000 0.50000000 0.45312500 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.42187500 1.0 -0.50000000 0.50000000 0.40625000 1.0 -0.50000000 0.50000000 0.39062500 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35937500 1.0 -0.50000000 0.50000000 0.34375000 1.0 -0.50000000 0.50000000 0.32812500 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.29687500 1.0 -0.50000000 0.50000000 0.28125000 1.0 -0.50000000 0.50000000 0.26562500 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23437500 1.0 -0.50000000 0.50000000 0.21875000 1.0 -0.50000000 0.50000000 0.20312500 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.17187500 1.0 -0.50000000 0.50000000 0.15625000 1.0 -0.50000000 0.50000000 0.14062500 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10937500 1.0 -0.50000000 0.50000000 0.09375000 1.0 -0.50000000 0.50000000 0.07812500 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.04687500 1.0 -0.50000000 0.50000000 0.03125000 1.0 -0.50000000 0.50000000 0.01562500 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.02777778 0.02777778 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.08333333 0.08333333 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.13888889 0.13888889 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.19444444 0.19444444 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.30555556 0.30555556 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.36111111 0.36111111 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.41666667 0.41666667 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.47222222 0.47222222 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0