! Pwscf input file created with ciftopw.py ! Compound: K3NO3 &control calculation = 'bands' prefix = 'K3NO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8592783279030005 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5088255350747907 celldm(5) = -0.5088255350747907 celldm(6) = 0.0176510701495814 nat = 14 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-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 240 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01612903 1.0 -0.00000000 0.00000000 0.03225806 1.0 -0.00000000 0.00000000 0.04838710 1.0 -0.00000000 0.00000000 0.06451613 1.0 -0.00000000 0.00000000 0.08064516 1.0 -0.00000000 0.00000000 0.09677419 1.0 -0.00000000 0.00000000 0.11290323 1.0 -0.00000000 0.00000000 0.12903226 1.0 -0.00000000 0.00000000 0.14516129 1.0 -0.00000000 0.00000000 0.16129032 1.0 -0.00000000 0.00000000 0.17741935 1.0 -0.00000000 0.00000000 0.19354839 1.0 -0.00000000 0.00000000 0.20967742 1.0 -0.00000000 0.00000000 0.22580645 1.0 -0.00000000 0.00000000 0.24193548 1.0 -0.00000000 0.00000000 0.25806452 1.0 -0.00000000 0.00000000 0.27419355 1.0 -0.00000000 0.00000000 0.29032258 1.0 -0.00000000 0.00000000 0.30645161 1.0 -0.00000000 0.00000000 0.32258065 1.0 -0.00000000 0.00000000 0.33870968 1.0 -0.00000000 0.00000000 0.35483871 1.0 -0.00000000 0.00000000 0.37096774 1.0 -0.00000000 0.00000000 0.38709677 1.0 -0.00000000 0.00000000 0.40322581 1.0 -0.00000000 0.00000000 0.41935484 1.0 -0.00000000 0.00000000 0.43548387 1.0 -0.00000000 0.00000000 0.45161290 1.0 -0.00000000 0.00000000 0.46774194 1.0 -0.00000000 0.00000000 0.48387097 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01608850 0.01608850 0.50000000 1.0 -0.03217701 0.03217701 0.50000000 1.0 -0.04826551 0.04826551 0.50000000 1.0 -0.06435401 0.06435401 0.50000000 1.0 -0.08044251 0.08044251 0.50000000 1.0 -0.09653102 0.09653102 0.50000000 1.0 -0.11261952 0.11261952 0.50000000 1.0 -0.12870802 0.12870802 0.50000000 1.0 -0.14479653 0.14479653 0.50000000 1.0 -0.16088503 0.16088503 0.50000000 1.0 -0.17697353 0.17697353 0.50000000 1.0 -0.19306203 0.19306203 0.50000000 1.0 -0.20915054 0.20915054 0.50000000 1.0 -0.22523904 0.22523904 0.50000000 1.0 -0.24132754 0.24132754 0.50000000 1.0 -0.24132754 0.24132754 0.50000000 1.0 -0.25210556 0.25210556 0.48922198 1.0 -0.26288358 0.26288358 0.47844396 1.0 -0.27366160 0.27366160 0.46766594 1.0 -0.28443962 0.28443962 0.45688792 1.0 -0.29521764 0.29521764 0.44610990 1.0 -0.30599566 0.30599566 0.43533189 1.0 -0.31677368 0.31677368 0.42455387 1.0 -0.32755170 0.32755170 0.41377585 1.0 -0.33832971 0.33832971 0.40299783 1.0 -0.34910773 0.34910773 0.39221981 1.0 -0.35988575 0.35988575 0.38144179 1.0 -0.37066377 0.37066377 0.37066377 1.0 -0.37066377 0.37066377 0.37066377 1.0 -0.35943154 0.35943154 0.35943154 1.0 -0.34819930 0.34819930 0.34819930 1.0 -0.33696707 0.33696707 0.33696707 1.0 -0.32573483 0.32573483 0.32573483 1.0 -0.31450259 0.31450259 0.31450259 1.0 -0.30327036 0.30327036 0.30327036 1.0 -0.29203812 0.29203812 0.29203812 1.0 -0.28080589 0.28080589 0.28080589 1.0 -0.26957365 0.26957365 0.26957365 1.0 -0.25834142 0.25834142 0.25834142 1.0 -0.24710918 0.24710918 0.24710918 1.0 -0.23587695 0.23587695 0.23587695 1.0 -0.22464471 0.22464471 0.22464471 1.0 -0.21341247 0.21341247 0.21341247 1.0 -0.20218024 0.20218024 0.20218024 1.0 -0.19094800 0.19094800 0.19094800 1.0 -0.17971577 0.17971577 0.17971577 1.0 -0.16848353 0.16848353 0.16848353 1.0 -0.15725130 0.15725130 0.15725130 1.0 -0.14601906 0.14601906 0.14601906 1.0 -0.13478683 0.13478683 0.13478683 1.0 -0.12355459 0.12355459 0.12355459 1.0 -0.11232236 0.11232236 0.11232236 1.0 -0.10109012 0.10109012 0.10109012 1.0 -0.08985788 0.08985788 0.08985788 1.0 -0.07862565 0.07862565 0.07862565 1.0 -0.06739341 0.06739341 0.06739341 1.0 -0.05616118 0.05616118 0.05616118 1.0 -0.04492894 0.04492894 0.04492894 1.0 -0.03369671 0.03369671 0.03369671 1.0 -0.02246447 0.02246447 0.02246447 1.0 -0.01123224 0.01123224 0.01123224 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.01612903 1.0 0.03225806 0.03225806 -0.03225806 1.0 0.04838710 0.04838710 -0.04838710 1.0 0.06451613 0.06451613 -0.06451613 1.0 0.08064516 0.08064516 -0.08064516 1.0 0.09677419 0.09677419 -0.09677419 1.0 0.11290323 0.11290323 -0.11290323 1.0 0.12903226 0.12903226 -0.12903226 1.0 0.14516129 0.14516129 -0.14516129 1.0 0.16129032 0.16129032 -0.16129032 1.0 0.17741935 0.17741935 -0.17741935 1.0 0.19354839 0.19354839 -0.19354839 1.0 0.20967742 0.20967742 -0.20967742 1.0 0.22580645 0.22580645 -0.22580645 1.0 0.24193548 0.24193548 -0.24193548 1.0 0.25806452 0.25806452 -0.25806452 1.0 0.27419355 0.27419355 -0.27419355 1.0 0.29032258 0.29032258 -0.29032258 1.0 0.30645161 0.30645161 -0.30645161 1.0 0.32258065 0.32258065 -0.32258065 1.0 0.33870968 0.33870968 -0.33870968 1.0 0.35483871 0.35483871 -0.35483871 1.0 0.37096774 0.37096774 -0.37096774 1.0 0.38709677 0.38709677 -0.38709677 1.0 0.40322581 0.40322581 -0.40322581 1.0 0.41935484 0.41935484 -0.41935484 1.0 0.43548387 0.43548387 -0.43548387 1.0 0.45161290 0.45161290 -0.45161290 1.0 0.46774194 0.46774194 -0.46774194 1.0 0.48387097 0.48387097 -0.48387097 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48922198 0.51077802 -0.48922198 1.0 0.47844396 0.52155604 -0.47844396 1.0 0.46766594 0.53233406 -0.46766594 1.0 0.45688792 0.54311208 -0.45688792 1.0 0.44610990 0.55389010 -0.44610990 1.0 0.43533189 0.56466811 -0.43533189 1.0 0.42455387 0.57544613 -0.42455387 1.0 0.41377585 0.58622415 -0.41377585 1.0 0.40299783 0.59700217 -0.40299783 1.0 0.39221981 0.60778019 -0.39221981 1.0 0.38144179 0.61855821 -0.38144179 1.0 0.37066377 0.62933623 -0.37066377 1.0 0.37066377 0.62933623 -0.37066377 1.0 0.35115515 0.62252906 -0.35115515 1.0 0.33164653 0.61572189 -0.33164653 1.0 0.31213791 0.60891472 -0.31213791 1.0 0.29262929 0.60210755 -0.29262929 1.0 0.27312067 0.59530038 -0.27312067 1.0 0.25361205 0.58849321 -0.25361205 1.0 0.23410343 0.58168604 -0.23410343 1.0 0.21459482 0.57487887 -0.21459482 1.0 0.19508620 0.56807170 -0.19508620 1.0 0.17557758 0.56126453 -0.17557758 1.0 0.15606896 0.55445736 -0.15606896 1.0 0.13656034 0.54765019 -0.13656034 1.0 0.11705172 0.54084302 -0.11705172 1.0 0.09754310 0.53403585 -0.09754310 1.0 0.07803448 0.52722868 -0.07803448 1.0 0.05852586 0.52042151 -0.05852586 1.0 0.03901724 0.51361434 -0.03901724 1.0 0.01950862 0.50680717 -0.01950862 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.01136364 0.48863636 0.01136364 1.0 0.02272727 0.47727273 0.02272727 1.0 0.03409091 0.46590909 0.03409091 1.0 0.04545455 0.45454545 0.04545455 1.0 0.05681818 0.44318182 0.05681818 1.0 0.06818182 0.43181818 0.06818182 1.0 0.07954545 0.42045455 0.07954545 1.0 0.09090909 0.40909091 0.09090909 1.0 0.10227273 0.39772727 0.10227273 1.0 0.11363636 0.38636364 0.11363636 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13636364 0.36363636 0.13636364 1.0 0.14772727 0.35227273 0.14772727 1.0 0.15909091 0.34090909 0.15909091 1.0 0.17045455 0.32954545 0.17045455 1.0 0.18181818 0.31818182 0.18181818 1.0 0.19318182 0.30681818 0.19318182 1.0 0.20454545 0.29545455 0.20454545 1.0 0.21590909 0.28409091 0.21590909 1.0 0.22727273 0.27272727 0.22727273 1.0 0.23863636 0.26136364 0.23863636 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26136364 0.26136364 0.22766693 1.0 0.27272727 0.27272727 0.20533386 1.0 0.28409091 0.28409091 0.18300079 1.0 0.29545455 0.29545455 0.16066772 1.0 0.30681818 0.30681818 0.13833465 1.0 0.31818182 0.31818182 0.11600158 1.0 0.32954545 0.32954545 0.09366851 1.0 0.34090909 0.34090909 0.07133544 1.0 0.35227273 0.35227273 0.04900237 1.0 0.36363636 0.36363636 0.02666930 1.0 0.37500000 0.37500000 0.00433623 1.0 0.38636364 0.38636364 -0.01799684 1.0 0.39772727 0.39772727 -0.04032991 1.0 0.40909091 0.40909091 -0.06266298 1.0 0.42045455 0.42045455 -0.08499605 1.0 0.43181818 0.43181818 -0.10732912 1.0 0.44318182 0.44318182 -0.12966219 1.0 0.45454545 0.45454545 -0.15199526 1.0 0.46590909 0.46590909 -0.17432833 1.0 0.47727273 0.47727273 -0.19666140 1.0 0.48863636 0.48863636 -0.21899447 1.0 0.50000000 0.50000000 -0.24132754 1.0 0.50000000 0.50000000 -0.24132754 1.0 0.50000000 0.50000000 -0.25749457 1.0 0.50000000 0.50000000 -0.27366160 1.0 0.50000000 0.50000000 -0.28982863 1.0 0.50000000 0.50000000 -0.30599566 1.0 0.50000000 0.50000000 -0.32216269 1.0 0.50000000 0.50000000 -0.33832971 1.0 0.50000000 0.50000000 -0.35449674 1.0 0.50000000 0.50000000 -0.37066377 1.0 0.50000000 0.50000000 -0.38683080 1.0 0.50000000 0.50000000 -0.40299783 1.0 0.50000000 0.50000000 -0.41916486 1.0 0.50000000 0.50000000 -0.43533189 1.0 0.50000000 0.50000000 -0.45149891 1.0 0.50000000 0.50000000 -0.46766594 1.0 0.50000000 0.50000000 -0.48383297 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01562500 0.01562500 0.48437500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0