! Pwscf input file created with ciftopw.py ! Compound: KH8N3 &control calculation = 'bands' prefix = 'KH8N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4097324463324679 celldm(2) = 1.0000000000000002 celldm(3) = 1.0915121142310269 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3585672075206928 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 321.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-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 306 0.00000000 0.00000000 0.00000000 1.0 0.01082455 0.01082455 0.00000000 1.0 0.02164911 0.02164911 0.00000000 1.0 0.03247366 0.03247366 0.00000000 1.0 0.04329821 0.04329821 0.00000000 1.0 0.05412276 0.05412276 0.00000000 1.0 0.06494732 0.06494732 0.00000000 1.0 0.07577187 0.07577187 0.00000000 1.0 0.08659642 0.08659642 0.00000000 1.0 0.09742097 0.09742097 0.00000000 1.0 0.10824553 0.10824553 0.00000000 1.0 0.11907008 0.11907008 0.00000000 1.0 0.12989463 0.12989463 0.00000000 1.0 0.14071919 0.14071919 0.00000000 1.0 0.15154374 0.15154374 0.00000000 1.0 0.16236829 0.16236829 0.00000000 1.0 0.17319284 0.17319284 0.00000000 1.0 0.18401740 0.18401740 0.00000000 1.0 0.19484195 0.19484195 0.00000000 1.0 0.20566650 0.20566650 0.00000000 1.0 0.21649105 0.21649105 0.00000000 1.0 0.22731561 0.22731561 0.00000000 1.0 0.23814016 0.23814016 0.00000000 1.0 0.24896471 0.24896471 0.00000000 1.0 0.25978927 0.25978927 0.00000000 1.0 0.27061382 0.27061382 0.00000000 1.0 0.28143837 0.28143837 0.00000000 1.0 0.29226292 0.29226292 0.00000000 1.0 0.30308748 0.30308748 0.00000000 1.0 0.31391203 0.31391203 0.00000000 1.0 0.32473658 0.32473658 0.00000000 1.0 0.33556113 0.33556113 0.00000000 1.0 0.34638569 0.34638569 0.00000000 1.0 0.35721024 0.35721024 0.00000000 1.0 0.36803479 0.36803479 0.00000000 1.0 0.36803479 0.36803479 0.00000000 1.0 0.34963305 0.37463305 0.00000000 1.0 0.33123131 0.38123131 0.00000000 1.0 0.31282957 0.38782957 0.00000000 1.0 0.29442783 0.39442783 0.00000000 1.0 0.27602609 0.40102609 0.00000000 1.0 0.25762435 0.40762435 0.00000000 1.0 0.23922261 0.41422261 0.00000000 1.0 0.22082088 0.42082088 0.00000000 1.0 0.20241914 0.42741914 0.00000000 1.0 0.18401740 0.43401740 0.00000000 1.0 0.16561566 0.44061566 0.00000000 1.0 0.14721392 0.44721392 0.00000000 1.0 0.12881218 0.45381218 0.00000000 1.0 0.11041044 0.46041044 0.00000000 1.0 0.09200870 0.46700870 0.00000000 1.0 0.07360696 0.47360696 0.00000000 1.0 0.05520522 0.48020522 0.00000000 1.0 0.03680348 0.48680348 0.00000000 1.0 0.01840174 0.49340174 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02083333 1.0 0.00000000 0.50000000 0.04166667 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.10416667 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.14583333 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.20833333 1.0 0.00000000 0.50000000 0.22916667 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27083333 1.0 0.00000000 0.50000000 0.29166667 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35416667 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39583333 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.45833333 1.0 0.00000000 0.50000000 0.47916667 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01840174 0.49340174 0.50000000 1.0 0.03680348 0.48680348 0.50000000 1.0 0.05520522 0.48020522 0.50000000 1.0 0.07360696 0.47360696 0.50000000 1.0 0.09200870 0.46700870 0.50000000 1.0 0.11041044 0.46041044 0.50000000 1.0 0.12881218 0.45381218 0.50000000 1.0 0.14721392 0.44721392 0.50000000 1.0 0.16561566 0.44061566 0.50000000 1.0 0.18401740 0.43401740 0.50000000 1.0 0.20241914 0.42741914 0.50000000 1.0 0.22082088 0.42082088 0.50000000 1.0 0.23922261 0.41422261 0.50000000 1.0 0.25762435 0.40762435 0.50000000 1.0 0.27602609 0.40102609 0.50000000 1.0 0.29442783 0.39442783 0.50000000 1.0 0.31282957 0.38782957 0.50000000 1.0 0.33123131 0.38123131 0.50000000 1.0 0.34963305 0.37463305 0.50000000 1.0 0.36803479 0.36803479 0.50000000 1.0 0.36803479 0.36803479 0.50000000 1.0 0.35721024 0.35721024 0.50000000 1.0 0.34638569 0.34638569 0.50000000 1.0 0.33556113 0.33556113 0.50000000 1.0 0.32473658 0.32473658 0.50000000 1.0 0.31391203 0.31391203 0.50000000 1.0 0.30308748 0.30308748 0.50000000 1.0 0.29226292 0.29226292 0.50000000 1.0 0.28143837 0.28143837 0.50000000 1.0 0.27061382 0.27061382 0.50000000 1.0 0.25978927 0.25978927 0.50000000 1.0 0.24896471 0.24896471 0.50000000 1.0 0.23814016 0.23814016 0.50000000 1.0 0.22731561 0.22731561 0.50000000 1.0 0.21649105 0.21649105 0.50000000 1.0 0.20566650 0.20566650 0.50000000 1.0 0.19484195 0.19484195 0.50000000 1.0 0.18401740 0.18401740 0.50000000 1.0 0.17319284 0.17319284 0.50000000 1.0 0.16236829 0.16236829 0.50000000 1.0 0.15154374 0.15154374 0.50000000 1.0 0.14071919 0.14071919 0.50000000 1.0 0.12989463 0.12989463 0.50000000 1.0 0.11907008 0.11907008 0.50000000 1.0 0.10824553 0.10824553 0.50000000 1.0 0.09742097 0.09742097 0.50000000 1.0 0.08659642 0.08659642 0.50000000 1.0 0.07577187 0.07577187 0.50000000 1.0 0.06494732 0.06494732 0.50000000 1.0 0.05412276 0.05412276 0.50000000 1.0 0.04329821 0.04329821 0.50000000 1.0 0.03247366 0.03247366 0.50000000 1.0 0.02164911 0.02164911 0.50000000 1.0 0.01082455 0.01082455 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47916667 1.0 -0.00000000 0.00000000 0.45833333 1.0 -0.00000000 0.00000000 0.43750000 1.0 -0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.39583333 1.0 -0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.35416667 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.31250000 1.0 -0.00000000 -0.00000000 0.29166667 1.0 -0.00000000 0.00000000 0.27083333 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.22916667 1.0 -0.00000000 0.00000000 0.20833333 1.0 -0.00000000 0.00000000 0.18750000 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.14583333 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.10416667 1.0 -0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.06250000 1.0 -0.00000000 -0.00000000 0.04166667 1.0 -0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01562500 0.01562500 0.00000000 1.0 -0.03125000 0.03125000 0.00000000 1.0 -0.04687500 0.04687500 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.07812500 0.07812500 0.00000000 1.0 -0.09375000 0.09375000 0.00000000 1.0 -0.10937500 0.10937500 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14062500 0.14062500 0.00000000 1.0 -0.15625000 0.15625000 0.00000000 1.0 -0.17187500 0.17187500 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20312500 0.20312500 0.00000000 1.0 -0.21875000 0.21875000 0.00000000 1.0 -0.23437500 0.23437500 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26562500 0.26562500 0.00000000 1.0 -0.28125000 0.28125000 0.00000000 1.0 -0.29687500 0.29687500 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.32812500 0.32812500 0.00000000 1.0 -0.34375000 0.34375000 0.00000000 1.0 -0.35937500 0.35937500 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39062500 0.39062500 0.00000000 1.0 -0.40625000 0.40625000 0.00000000 1.0 -0.42187500 0.42187500 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45312500 0.45312500 0.00000000 1.0 -0.46875000 0.46875000 0.00000000 1.0 -0.48437500 0.48437500 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48984883 0.51015117 0.00000000 1.0 -0.47969766 0.52030234 0.00000000 1.0 -0.46954649 0.53045351 0.00000000 1.0 -0.45939532 0.54060468 0.00000000 1.0 -0.44924415 0.55075585 0.00000000 1.0 -0.43909298 0.56090702 0.00000000 1.0 -0.42894181 0.57105819 0.00000000 1.0 -0.41879064 0.58120936 0.00000000 1.0 -0.40863947 0.59136053 0.00000000 1.0 -0.39848830 0.60151170 0.00000000 1.0 -0.38833713 0.61166287 0.00000000 1.0 -0.37818596 0.62181404 0.00000000 1.0 -0.36803479 0.63196521 0.00000000 1.0 -0.36803479 0.63196521 0.00000000 1.0 -0.36803479 0.63196521 0.02083333 1.0 -0.36803479 0.63196521 0.04166667 1.0 -0.36803479 0.63196521 0.06250000 1.0 -0.36803479 0.63196521 0.08333333 1.0 -0.36803479 0.63196521 0.10416667 1.0 -0.36803479 0.63196521 0.12500000 1.0 -0.36803479 0.63196521 0.14583333 1.0 -0.36803479 0.63196521 0.16666667 1.0 -0.36803479 0.63196521 0.18750000 1.0 -0.36803479 0.63196521 0.20833333 1.0 -0.36803479 0.63196521 0.22916667 1.0 -0.36803479 0.63196521 0.25000000 1.0 -0.36803479 0.63196521 0.27083333 1.0 -0.36803479 0.63196521 0.29166667 1.0 -0.36803479 0.63196521 0.31250000 1.0 -0.36803479 0.63196521 0.33333333 1.0 -0.36803479 0.63196521 0.35416667 1.0 -0.36803479 0.63196521 0.37500000 1.0 -0.36803479 0.63196521 0.39583333 1.0 -0.36803479 0.63196521 0.41666667 1.0 -0.36803479 0.63196521 0.43750000 1.0 -0.36803479 0.63196521 0.45833333 1.0 -0.36803479 0.63196521 0.47916667 1.0 -0.36803479 0.63196521 0.50000000 1.0 -0.36803479 0.63196521 0.50000000 1.0 -0.37818596 0.62181404 0.50000000 1.0 -0.38833713 0.61166287 0.50000000 1.0 -0.39848830 0.60151170 0.50000000 1.0 -0.40863947 0.59136053 0.50000000 1.0 -0.41879064 0.58120936 0.50000000 1.0 -0.42894181 0.57105819 0.50000000 1.0 -0.43909298 0.56090702 0.50000000 1.0 -0.44924415 0.55075585 0.50000000 1.0 -0.45939532 0.54060468 0.50000000 1.0 -0.46954649 0.53045351 0.50000000 1.0 -0.47969766 0.52030234 0.50000000 1.0 -0.48984883 0.51015117 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47916667 1.0 -0.50000000 0.50000000 0.45833333 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.39583333 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35416667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.29166667 1.0 -0.50000000 0.50000000 0.27083333 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22916667 1.0 -0.50000000 0.50000000 0.20833333 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14583333 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10416667 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.04166667 1.0 -0.50000000 0.50000000 0.02083333 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01562500 0.01562500 0.50000000 1.0 -0.03125000 0.03125000 0.50000000 1.0 -0.04687500 0.04687500 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.07812500 0.07812500 0.50000000 1.0 -0.09375000 0.09375000 0.50000000 1.0 -0.10937500 0.10937500 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14062500 0.14062500 0.50000000 1.0 -0.15625000 0.15625000 0.50000000 1.0 -0.17187500 0.17187500 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20312500 0.20312500 0.50000000 1.0 -0.21875000 0.21875000 0.50000000 1.0 -0.23437500 0.23437500 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26562500 0.26562500 0.50000000 1.0 -0.28125000 0.28125000 0.50000000 1.0 -0.29687500 0.29687500 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.32812500 0.32812500 0.50000000 1.0 -0.34375000 0.34375000 0.50000000 1.0 -0.35937500 0.35937500 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39062500 0.39062500 0.50000000 1.0 -0.40625000 0.40625000 0.50000000 1.0 -0.42187500 0.42187500 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45312500 0.45312500 0.50000000 1.0 -0.46875000 0.46875000 0.50000000 1.0 -0.48437500 0.48437500 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0