! Pwscf input file created with ciftopw.py ! Compound: NaC4N3 &control calculation = 'bands' prefix = 'NaC4N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.0014347892449997 celldm(2) = 2.0893387314439944 celldm(3) = 2.4825910931174096 celldm(4) = -0.2716084258577389 celldm(5) = 0.0294917875278549 celldm(6) = -0.1763975990672126 nat = 16 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47727273 0.00000000 1.0 0.00000000 -0.45454545 0.00000000 1.0 0.00000000 -0.43181818 0.00000000 1.0 0.00000000 -0.40909091 0.00000000 1.0 0.00000000 -0.38636364 0.00000000 1.0 0.00000000 -0.36363636 0.00000000 1.0 0.00000000 -0.34090909 0.00000000 1.0 0.00000000 -0.31818182 0.00000000 1.0 0.00000000 -0.29545455 0.00000000 1.0 0.00000000 -0.27272727 -0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22727273 0.00000000 1.0 0.00000000 -0.20454545 0.00000000 1.0 0.00000000 -0.18181818 0.00000000 1.0 0.00000000 -0.15909091 0.00000000 1.0 0.00000000 -0.13636364 0.00000000 1.0 0.00000000 -0.11363636 0.00000000 1.0 0.00000000 -0.09090909 -0.00000000 1.0 0.00000000 -0.06818182 0.00000000 1.0 0.00000000 -0.04545455 -0.00000000 1.0 0.00000000 -0.02272727 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.00000000 -0.00000000 1.0 0.02272727 0.00000000 -0.00000000 1.0 0.03409091 0.00000000 -0.00000000 1.0 0.04545455 0.00000000 -0.00000000 1.0 0.05681818 0.00000000 0.00000000 1.0 0.06818182 0.00000000 -0.00000000 1.0 0.07954545 0.00000000 0.00000000 1.0 0.09090909 0.00000000 -0.00000000 1.0 0.10227273 -0.00000000 -0.00000000 1.0 0.11363636 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13636364 0.00000000 -0.00000000 1.0 0.14772727 0.00000000 -0.00000000 1.0 0.15909091 0.00000000 0.00000000 1.0 0.17045455 -0.00000000 0.00000000 1.0 0.18181818 0.00000000 -0.00000000 1.0 0.19318182 -0.00000000 0.00000000 1.0 0.20454545 -0.00000000 -0.00000000 1.0 0.21590909 -0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.23863636 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26136364 -0.00000000 0.00000000 1.0 0.27272727 0.00000000 -0.00000000 1.0 0.28409091 -0.00000000 -0.00000000 1.0 0.29545455 0.00000000 -0.00000000 1.0 0.30681818 0.00000000 -0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.32954545 -0.00000000 0.00000000 1.0 0.34090909 -0.00000000 0.00000000 1.0 0.35227273 0.00000000 0.00000000 1.0 0.36363636 0.00000000 -0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.38636364 -0.00000000 0.00000000 1.0 0.39772727 0.00000000 -0.00000000 1.0 0.40909091 -0.00000000 -0.00000000 1.0 0.42045455 -0.00000000 0.00000000 1.0 0.43181818 -0.00000000 0.00000000 1.0 0.44318182 0.00000000 -0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.46590909 0.00000000 0.00000000 1.0 0.47727273 0.00000000 -0.00000000 1.0 0.48863636 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48888889 -0.48888889 -0.00000000 1.0 0.47777778 -0.47777778 0.00000000 1.0 0.46666667 -0.46666667 0.00000000 1.0 0.45555556 -0.45555556 0.00000000 1.0 0.44444444 -0.44444444 -0.00000000 1.0 0.43333333 -0.43333333 0.00000000 1.0 0.42222222 -0.42222222 0.00000000 1.0 0.41111111 -0.41111111 0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.37777778 -0.37777778 0.00000000 1.0 0.36666667 -0.36666667 0.00000000 1.0 0.35555556 -0.35555556 0.00000000 1.0 0.34444444 -0.34444444 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.32222222 -0.32222222 0.00000000 1.0 0.31111111 -0.31111111 -0.00000000 1.0 0.30000000 -0.30000000 0.00000000 1.0 0.28888889 -0.28888889 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.26666667 -0.26666667 0.00000000 1.0 0.25555556 -0.25555556 -0.00000000 1.0 0.24444444 -0.24444444 -0.00000000 1.0 0.23333333 -0.23333333 0.00000000 1.0 0.22222222 -0.22222222 -0.00000000 1.0 0.21111111 -0.21111111 -0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.18888889 -0.18888889 0.00000000 1.0 0.17777778 -0.17777778 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.15555556 -0.15555556 -0.00000000 1.0 0.14444444 -0.14444444 -0.00000000 1.0 0.13333333 -0.13333333 0.00000000 1.0 0.12222222 -0.12222222 -0.00000000 1.0 0.11111111 -0.11111111 -0.00000000 1.0 0.10000000 -0.10000000 0.00000000 1.0 0.08888889 -0.08888889 0.00000000 1.0 0.07777778 -0.07777778 0.00000000 1.0 0.06666667 -0.06666667 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.04444444 -0.04444444 0.00000000 1.0 0.03333333 -0.03333333 0.00000000 1.0 0.02222222 -0.02222222 0.00000000 1.0 0.01111111 -0.01111111 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01063830 0.00000000 0.01063830 1.0 -0.02127660 0.00000000 0.02127660 1.0 -0.03191489 0.00000000 0.03191489 1.0 -0.04255319 0.00000000 0.04255319 1.0 -0.05319149 0.00000000 0.05319149 1.0 -0.06382979 0.00000000 0.06382979 1.0 -0.07446809 0.00000000 0.07446809 1.0 -0.08510638 0.00000000 0.08510638 1.0 -0.09574468 0.00000000 0.09574468 1.0 -0.10638298 0.00000000 0.10638298 1.0 -0.11702128 0.00000000 0.11702128 1.0 -0.12765957 0.00000000 0.12765957 1.0 -0.13829787 0.00000000 0.13829787 1.0 -0.14893617 0.00000000 0.14893617 1.0 -0.15957447 0.00000000 0.15957447 1.0 -0.17021277 0.00000000 0.17021277 1.0 -0.18085106 0.00000000 0.18085106 1.0 -0.19148936 0.00000000 0.19148936 1.0 -0.20212766 0.00000000 0.20212766 1.0 -0.21276596 0.00000000 0.21276596 1.0 -0.22340426 0.00000000 0.22340426 1.0 -0.23404255 0.00000000 0.23404255 1.0 -0.24468085 0.00000000 0.24468085 1.0 -0.25531915 0.00000000 0.25531915 1.0 -0.26595745 0.00000000 0.26595745 1.0 -0.27659574 0.00000000 0.27659574 1.0 -0.28723404 0.00000000 0.28723404 1.0 -0.29787234 0.00000000 0.29787234 1.0 -0.30851064 0.00000000 0.30851064 1.0 -0.31914894 0.00000000 0.31914894 1.0 -0.32978723 0.00000000 0.32978723 1.0 -0.34042553 0.00000000 0.34042553 1.0 -0.35106383 0.00000000 0.35106383 1.0 -0.36170213 0.00000000 0.36170213 1.0 -0.37234043 -0.00000000 0.37234043 1.0 -0.38297872 0.00000000 0.38297872 1.0 -0.39361702 0.00000000 0.39361702 1.0 -0.40425532 0.00000000 0.40425532 1.0 -0.41489362 0.00000000 0.41489362 1.0 -0.42553191 0.00000000 0.42553191 1.0 -0.43617021 0.00000000 0.43617021 1.0 -0.44680851 0.00000000 0.44680851 1.0 -0.45744681 0.00000000 0.45744681 1.0 -0.46808511 0.00000000 0.46808511 1.0 -0.47872340 0.00000000 0.47872340 1.0 -0.48936170 0.00000000 0.48936170 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.49056604 -0.49056604 0.49056604 1.0 -0.48113208 -0.48113208 0.48113208 1.0 -0.47169811 -0.47169811 0.47169811 1.0 -0.46226415 -0.46226415 0.46226415 1.0 -0.45283019 -0.45283019 0.45283019 1.0 -0.44339623 -0.44339623 0.44339623 1.0 -0.43396226 -0.43396226 0.43396226 1.0 -0.42452830 -0.42452830 0.42452830 1.0 -0.41509434 -0.41509434 0.41509434 1.0 -0.40566038 -0.40566038 0.40566038 1.0 -0.39622642 -0.39622642 0.39622642 1.0 -0.38679245 -0.38679245 0.38679245 1.0 -0.37735849 -0.37735849 0.37735849 1.0 -0.36792453 -0.36792453 0.36792453 1.0 -0.35849057 -0.35849057 0.35849057 1.0 -0.34905660 -0.34905660 0.34905660 1.0 -0.33962264 -0.33962264 0.33962264 1.0 -0.33018868 -0.33018868 0.33018868 1.0 -0.32075472 -0.32075472 0.32075472 1.0 -0.31132075 -0.31132075 0.31132075 1.0 -0.30188679 -0.30188679 0.30188679 1.0 -0.29245283 -0.29245283 0.29245283 1.0 -0.28301887 -0.28301887 0.28301887 1.0 -0.27358491 -0.27358491 0.27358491 1.0 -0.26415094 -0.26415094 0.26415094 1.0 -0.25471698 -0.25471698 0.25471698 1.0 -0.24528302 -0.24528302 0.24528302 1.0 -0.23584906 -0.23584906 0.23584906 1.0 -0.22641509 -0.22641509 0.22641509 1.0 -0.21698113 -0.21698113 0.21698113 1.0 -0.20754717 -0.20754717 0.20754717 1.0 -0.19811321 -0.19811321 0.19811321 1.0 -0.18867925 -0.18867925 0.18867925 1.0 -0.17924528 -0.17924528 0.17924528 1.0 -0.16981132 -0.16981132 0.16981132 1.0 -0.16037736 -0.16037736 0.16037736 1.0 -0.15094340 -0.15094340 0.15094340 1.0 -0.14150943 -0.14150943 0.14150943 1.0 -0.13207547 -0.13207547 0.13207547 1.0 -0.12264151 -0.12264151 0.12264151 1.0 -0.11320755 -0.11320755 0.11320755 1.0 -0.10377358 -0.10377358 0.10377358 1.0 -0.09433962 -0.09433962 0.09433962 1.0 -0.08490566 -0.08490566 0.08490566 1.0 -0.07547170 -0.07547170 0.07547170 1.0 -0.06603774 -0.06603774 0.06603774 1.0 -0.05660377 -0.05660377 0.05660377 1.0 -0.04716981 -0.04716981 0.04716981 1.0 -0.03773585 -0.03773585 0.03773585 1.0 -0.02830189 -0.02830189 0.02830189 1.0 -0.01886792 -0.01886792 0.01886792 1.0 -0.00943396 -0.00943396 0.00943396 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.47916667 0.47916667 1.0 0.00000000 -0.45833333 0.45833333 1.0 0.00000000 -0.43750000 0.43750000 1.0 0.00000000 -0.41666667 0.41666667 1.0 0.00000000 -0.39583333 0.39583333 1.0 0.00000000 -0.37500000 0.37500000 1.0 0.00000000 -0.35416667 0.35416667 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31250000 0.31250000 1.0 0.00000000 -0.29166667 0.29166667 1.0 0.00000000 -0.27083333 0.27083333 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.22916667 0.22916667 1.0 0.00000000 -0.20833333 0.20833333 1.0 0.00000000 -0.18750000 0.18750000 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.14583333 0.14583333 1.0 0.00000000 -0.12500000 0.12500000 1.0 0.00000000 -0.10416667 0.10416667 1.0 0.00000000 -0.08333333 0.08333333 1.0 0.00000000 -0.06250000 0.06250000 1.0 0.00000000 -0.04166667 0.04166667 1.0 0.00000000 -0.02083333 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0