! Pwscf input file created with ciftopw.py ! Compound: BH3NF4 &control calculation = 'bands' prefix = 'BH3NF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9475176060959996 celldm(2) = 1.0083586626139818 celldm(3) = 1.2365121580547114 celldm(4) = -0.2846846578889956 celldm(5) = -0.3273828186922559 celldm(6) = -0.0920230083375471 nat = 18 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.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 255 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48437500 0.00000000 1.0 0.00000000 -0.46875000 0.00000000 1.0 0.00000000 -0.45312500 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.42187500 0.00000000 1.0 0.00000000 -0.40625000 0.00000000 1.0 0.00000000 -0.39062500 -0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35937500 0.00000000 1.0 0.00000000 -0.34375000 -0.00000000 1.0 0.00000000 -0.32812500 0.00000000 1.0 0.00000000 -0.31250000 0.00000000 1.0 0.00000000 -0.29687500 0.00000000 1.0 0.00000000 -0.28125000 -0.00000000 1.0 0.00000000 -0.26562500 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23437500 0.00000000 1.0 0.00000000 -0.21875000 0.00000000 1.0 0.00000000 -0.20312500 -0.00000000 1.0 0.00000000 -0.18750000 0.00000000 1.0 0.00000000 -0.17187500 0.00000000 1.0 0.00000000 -0.15625000 0.00000000 1.0 0.00000000 -0.14062500 -0.00000000 1.0 0.00000000 -0.12500000 0.00000000 1.0 0.00000000 -0.10937500 0.00000000 1.0 0.00000000 -0.09375000 -0.00000000 1.0 0.00000000 -0.07812500 -0.00000000 1.0 0.00000000 -0.06250000 0.00000000 1.0 0.00000000 -0.04687500 0.00000000 1.0 0.00000000 -0.03125000 -0.00000000 1.0 0.00000000 -0.01562500 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.00000000 -0.00000000 1.0 0.03030303 -0.00000000 -0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 -0.00000000 -0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10606061 0.00000000 0.00000000 1.0 0.12121212 -0.00000000 -0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.24242424 -0.00000000 -0.00000000 1.0 0.25757576 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 -0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 -0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 0.00000000 -0.00000000 1.0 0.42424242 0.00000000 0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.46969697 0.00000000 0.00000000 1.0 0.48484848 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48780488 -0.48780488 -0.00000000 1.0 0.47560976 -0.47560976 0.00000000 1.0 0.46341463 -0.46341463 0.00000000 1.0 0.45121951 -0.45121951 0.00000000 1.0 0.43902439 -0.43902439 -0.00000000 1.0 0.42682927 -0.42682927 0.00000000 1.0 0.41463415 -0.41463415 0.00000000 1.0 0.40243902 -0.40243902 0.00000000 1.0 0.39024390 -0.39024390 0.00000000 1.0 0.37804878 -0.37804878 0.00000000 1.0 0.36585366 -0.36585366 -0.00000000 1.0 0.35365854 -0.35365854 0.00000000 1.0 0.34146341 -0.34146341 0.00000000 1.0 0.32926829 -0.32926829 0.00000000 1.0 0.31707317 -0.31707317 0.00000000 1.0 0.30487805 -0.30487805 -0.00000000 1.0 0.29268293 -0.29268293 0.00000000 1.0 0.28048780 -0.28048780 0.00000000 1.0 0.26829268 -0.26829268 -0.00000000 1.0 0.25609756 -0.25609756 0.00000000 1.0 0.24390244 -0.24390244 -0.00000000 1.0 0.23170732 -0.23170732 -0.00000000 1.0 0.21951220 -0.21951220 0.00000000 1.0 0.20731707 -0.20731707 -0.00000000 1.0 0.19512195 -0.19512195 0.00000000 1.0 0.18292683 -0.18292683 -0.00000000 1.0 0.17073171 -0.17073171 0.00000000 1.0 0.15853659 -0.15853659 0.00000000 1.0 0.14634146 -0.14634146 -0.00000000 1.0 0.13414634 -0.13414634 -0.00000000 1.0 0.12195122 -0.12195122 0.00000000 1.0 0.10975610 -0.10975610 -0.00000000 1.0 0.09756098 -0.09756098 -0.00000000 1.0 0.08536585 -0.08536585 0.00000000 1.0 0.07317073 -0.07317073 0.00000000 1.0 0.06097561 -0.06097561 0.00000000 1.0 0.04878049 -0.04878049 -0.00000000 1.0 0.03658537 -0.03658537 -0.00000000 1.0 0.02439024 -0.02439024 -0.00000000 1.0 0.01219512 -0.01219512 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01470588 0.00000000 0.01470588 1.0 -0.02941176 0.00000000 0.02941176 1.0 -0.04411765 -0.00000000 0.04411765 1.0 -0.05882353 0.00000000 0.05882353 1.0 -0.07352941 0.00000000 0.07352941 1.0 -0.08823529 -0.00000000 0.08823529 1.0 -0.10294118 0.00000000 0.10294118 1.0 -0.11764706 0.00000000 0.11764706 1.0 -0.13235294 0.00000000 0.13235294 1.0 -0.14705882 0.00000000 0.14705882 1.0 -0.16176471 -0.00000000 0.16176471 1.0 -0.17647059 -0.00000000 0.17647059 1.0 -0.19117647 -0.00000000 0.19117647 1.0 -0.20588235 0.00000000 0.20588235 1.0 -0.22058824 0.00000000 0.22058824 1.0 -0.23529412 0.00000000 0.23529412 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26470588 0.00000000 0.26470588 1.0 -0.27941176 0.00000000 0.27941176 1.0 -0.29411765 0.00000000 0.29411765 1.0 -0.30882353 0.00000000 0.30882353 1.0 -0.32352941 -0.00000000 0.32352941 1.0 -0.33823529 0.00000000 0.33823529 1.0 -0.35294118 -0.00000000 0.35294118 1.0 -0.36764706 0.00000000 0.36764706 1.0 -0.38235294 -0.00000000 0.38235294 1.0 -0.39705882 0.00000000 0.39705882 1.0 -0.41176471 0.00000000 0.41176471 1.0 -0.42647059 -0.00000000 0.42647059 1.0 -0.44117647 0.00000000 0.44117647 1.0 -0.45588235 0.00000000 0.45588235 1.0 -0.47058824 0.00000000 0.47058824 1.0 -0.48529412 0.00000000 0.48529412 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48888889 -0.48888889 0.48888889 1.0 -0.47777778 -0.47777778 0.47777778 1.0 -0.46666667 -0.46666667 0.46666667 1.0 -0.45555556 -0.45555556 0.45555556 1.0 -0.44444444 -0.44444444 0.44444444 1.0 -0.43333333 -0.43333333 0.43333333 1.0 -0.42222222 -0.42222222 0.42222222 1.0 -0.41111111 -0.41111111 0.41111111 1.0 -0.40000000 -0.40000000 0.40000000 1.0 -0.38888889 -0.38888889 0.38888889 1.0 -0.37777778 -0.37777778 0.37777778 1.0 -0.36666667 -0.36666667 0.36666667 1.0 -0.35555556 -0.35555556 0.35555556 1.0 -0.34444444 -0.34444444 0.34444444 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.32222222 -0.32222222 0.32222222 1.0 -0.31111111 -0.31111111 0.31111111 1.0 -0.30000000 -0.30000000 0.30000000 1.0 -0.28888889 -0.28888889 0.28888889 1.0 -0.27777778 -0.27777778 0.27777778 1.0 -0.26666667 -0.26666667 0.26666667 1.0 -0.25555556 -0.25555556 0.25555556 1.0 -0.24444444 -0.24444444 0.24444444 1.0 -0.23333333 -0.23333333 0.23333333 1.0 -0.22222222 -0.22222222 0.22222222 1.0 -0.21111111 -0.21111111 0.21111111 1.0 -0.20000000 -0.20000000 0.20000000 1.0 -0.18888889 -0.18888889 0.18888889 1.0 -0.17777778 -0.17777778 0.17777778 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15555556 -0.15555556 0.15555556 1.0 -0.14444444 -0.14444444 0.14444444 1.0 -0.13333333 -0.13333333 0.13333333 1.0 -0.12222222 -0.12222222 0.12222222 1.0 -0.11111111 -0.11111111 0.11111111 1.0 -0.10000000 -0.10000000 0.10000000 1.0 -0.08888889 -0.08888889 0.08888889 1.0 -0.07777778 -0.07777778 0.07777778 1.0 -0.06666667 -0.06666667 0.06666667 1.0 -0.05555556 -0.05555556 0.05555556 1.0 -0.04444444 -0.04444444 0.04444444 1.0 -0.03333333 -0.03333333 0.03333333 1.0 -0.02222222 -0.02222222 0.02222222 1.0 -0.01111111 -0.01111111 0.01111111 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16071429 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.19642857 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23214286 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30357143 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.33928571 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.41071429 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44642857 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.48214286 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48571429 0.48571429 1.0 0.00000000 -0.47142857 0.47142857 1.0 0.00000000 -0.45714286 0.45714286 1.0 0.00000000 -0.44285714 0.44285714 1.0 0.00000000 -0.42857143 0.42857143 1.0 0.00000000 -0.41428571 0.41428571 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38571429 0.38571429 1.0 0.00000000 -0.37142857 0.37142857 1.0 0.00000000 -0.35714286 0.35714286 1.0 0.00000000 -0.34285714 0.34285714 1.0 0.00000000 -0.32857143 0.32857143 1.0 0.00000000 -0.31428571 0.31428571 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28571429 0.28571429 1.0 0.00000000 -0.27142857 0.27142857 1.0 0.00000000 -0.25714286 0.25714286 1.0 0.00000000 -0.24285714 0.24285714 1.0 0.00000000 -0.22857143 0.22857143 1.0 0.00000000 -0.21428571 0.21428571 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18571429 0.18571429 1.0 0.00000000 -0.17142857 0.17142857 1.0 0.00000000 -0.15714286 0.15714286 1.0 0.00000000 -0.14285714 0.14285714 1.0 0.00000000 -0.12857143 0.12857143 1.0 0.00000000 -0.11428571 0.11428571 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08571429 0.08571429 1.0 0.00000000 -0.07142857 0.07142857 1.0 0.00000000 -0.05714286 0.05714286 1.0 0.00000000 -0.04285714 0.04285714 1.0 0.00000000 -0.02857143 0.02857143 1.0 0.00000000 -0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0