! Pwscf input file created with ciftopw.py ! Compound: H4CN &control calculation = 'bands' prefix = 'H4CN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5776812309649983 celldm(2) = 0.7056367432150314 celldm(3) = 0.7656228253305499 celldm(4) = 0.4243574678551214 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 46.00000000 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 H 1.0079 H.rel-pbe-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 261 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.04687500 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07812500 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.10937500 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14062500 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.17187500 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20312500 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.23437500 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26562500 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.29687500 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.32812500 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.35937500 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39062500 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.42187500 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45312500 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.48437500 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01547128 0.50712347 1.0 0.00000000 0.03094256 0.51424695 1.0 0.00000000 0.04641384 0.52137042 1.0 0.00000000 0.06188512 0.52849389 1.0 0.00000000 0.07735640 0.53561736 1.0 0.00000000 0.09282767 0.54274084 1.0 0.00000000 0.10829895 0.54986431 1.0 0.00000000 0.12377023 0.55698778 1.0 0.00000000 0.13924151 0.56411125 1.0 0.00000000 0.15471279 0.57123473 1.0 0.00000000 0.17018407 0.57835820 1.0 0.00000000 0.18565535 0.58548167 1.0 0.00000000 0.20112663 0.59260514 1.0 0.00000000 0.21659791 0.59972862 1.0 0.00000000 0.23206919 0.60685209 1.0 0.00000000 0.24754046 0.61397556 1.0 0.00000000 0.26301174 0.62109903 1.0 0.00000000 0.27848302 0.62822251 1.0 0.00000000 0.29395430 0.63534598 1.0 0.00000000 0.30942558 0.64246945 1.0 0.00000000 0.32489686 0.64959292 1.0 0.00000000 0.34036814 0.65671640 1.0 0.00000000 0.35583942 0.66383987 1.0 0.00000000 0.37131070 0.67096334 1.0 0.00000000 0.37131070 0.67096334 1.0 0.00000000 0.37888066 0.66090667 1.0 0.00000000 0.38645061 0.65085001 1.0 0.00000000 0.39402057 0.64079334 1.0 0.00000000 0.40159053 0.63073667 1.0 0.00000000 0.40916049 0.62068001 1.0 0.00000000 0.41673045 0.61062334 1.0 0.00000000 0.42430041 0.60056667 1.0 0.00000000 0.43187037 0.59051000 1.0 0.00000000 0.43944033 0.58045334 1.0 0.00000000 0.44701029 0.57039667 1.0 0.00000000 0.45458025 0.56034000 1.0 0.00000000 0.46215020 0.55028334 1.0 0.00000000 0.46972016 0.54022667 1.0 0.00000000 0.47729012 0.53017000 1.0 0.00000000 0.48486008 0.52011333 1.0 0.00000000 0.49243004 0.51005667 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50756996 0.48994333 1.0 0.50000000 0.51513992 0.47988667 1.0 0.50000000 0.52270988 0.46983000 1.0 0.50000000 0.53027984 0.45977333 1.0 0.50000000 0.53784980 0.44971666 1.0 0.50000000 0.54541975 0.43966000 1.0 0.50000000 0.55298971 0.42960333 1.0 0.50000000 0.56055967 0.41954666 1.0 0.50000000 0.56812963 0.40949000 1.0 0.50000000 0.57569959 0.39943333 1.0 0.50000000 0.58326955 0.38937666 1.0 0.50000000 0.59083951 0.37931999 1.0 0.50000000 0.59840947 0.36926333 1.0 0.50000000 0.60597943 0.35920666 1.0 0.50000000 0.61354939 0.34914999 1.0 0.50000000 0.62111934 0.33909333 1.0 0.50000000 0.62868930 0.32903666 1.0 0.50000000 0.62868930 0.32903666 1.0 0.50000000 0.62191618 0.31171894 1.0 0.50000000 0.61514306 0.29440122 1.0 0.50000000 0.60836994 0.27708350 1.0 0.50000000 0.60159682 0.25976578 1.0 0.50000000 0.59482370 0.24244806 1.0 0.50000000 0.58805058 0.22513035 1.0 0.50000000 0.58127745 0.20781263 1.0 0.50000000 0.57450433 0.19049491 1.0 0.50000000 0.56773121 0.17317719 1.0 0.50000000 0.56095809 0.15585947 1.0 0.50000000 0.55418497 0.13854175 1.0 0.50000000 0.54741185 0.12122403 1.0 0.50000000 0.54063873 0.10390631 1.0 0.50000000 0.53386561 0.08658859 1.0 0.50000000 0.52709248 0.06927088 1.0 0.50000000 0.52031936 0.05195316 1.0 0.50000000 0.51354624 0.03463544 1.0 0.50000000 0.50677312 0.01731772 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50677312 0.01731772 1.0 0.00000000 0.51354624 0.03463544 1.0 0.00000000 0.52031936 0.05195316 1.0 0.00000000 0.52709248 0.06927088 1.0 0.00000000 0.53386561 0.08658859 1.0 0.00000000 0.54063873 0.10390631 1.0 0.00000000 0.54741185 0.12122403 1.0 0.00000000 0.55418497 0.13854175 1.0 0.00000000 0.56095809 0.15585947 1.0 0.00000000 0.56773121 0.17317719 1.0 0.00000000 0.57450433 0.19049491 1.0 0.00000000 0.58127745 0.20781263 1.0 0.00000000 0.58805058 0.22513035 1.0 0.00000000 0.59482370 0.24244806 1.0 0.00000000 0.60159682 0.25976578 1.0 0.00000000 0.60836994 0.27708350 1.0 0.00000000 0.61514306 0.29440122 1.0 0.00000000 0.62191618 0.31171894 1.0 0.00000000 0.62868930 0.32903666 1.0 0.50000000 0.37131070 0.67096334 1.0 0.50000000 0.35583942 0.66383987 1.0 0.50000000 0.34036814 0.65671640 1.0 0.50000000 0.32489686 0.64959292 1.0 0.50000000 0.30942558 0.64246945 1.0 0.50000000 0.29395430 0.63534598 1.0 0.50000000 0.27848302 0.62822251 1.0 0.50000000 0.26301174 0.62109903 1.0 0.50000000 0.24754046 0.61397556 1.0 0.50000000 0.23206919 0.60685209 1.0 0.50000000 0.21659791 0.59972862 1.0 0.50000000 0.20112663 0.59260514 1.0 0.50000000 0.18565535 0.58548167 1.0 0.50000000 0.17018407 0.57835820 1.0 0.50000000 0.15471279 0.57123473 1.0 0.50000000 0.13924151 0.56411125 1.0 0.50000000 0.12377023 0.55698778 1.0 0.50000000 0.10829895 0.54986431 1.0 0.50000000 0.09282767 0.54274084 1.0 0.50000000 0.07735640 0.53561736 1.0 0.50000000 0.06188512 0.52849389 1.0 0.50000000 0.04641384 0.52137042 1.0 0.50000000 0.03094256 0.51424695 1.0 0.50000000 0.01547128 0.50712347 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48437500 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.45312500 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.42187500 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.39062500 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35937500 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.32812500 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29687500 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.26562500 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23437500 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.20312500 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.17187500 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.14062500 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10937500 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.07812500 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.04687500 1.0 0.50000000 0.00000000 0.03125000 1.0 0.50000000 0.00000000 0.01562500 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0