! Pwscf input file created with ciftopw.py ! Compound: H3C2N &control calculation = 'bands' prefix = 'H3C2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5789010533159988 celldm(2) = 0.4975739932071811 celldm(3) = 0.9667637069383794 celldm(4) = 0.1753667260919871 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 229 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.40476190 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.47619048 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01303622 0.50444183 1.0 0.00000000 0.02607244 0.50888365 1.0 0.00000000 0.03910865 0.51332548 1.0 0.00000000 0.05214487 0.51776730 1.0 0.00000000 0.06518109 0.52220913 1.0 0.00000000 0.07821731 0.52665095 1.0 0.00000000 0.09125353 0.53109278 1.0 0.00000000 0.10428975 0.53553460 1.0 0.00000000 0.11732596 0.53997643 1.0 0.00000000 0.13036218 0.54441825 1.0 0.00000000 0.14339840 0.54886008 1.0 0.00000000 0.15643462 0.55330190 1.0 0.00000000 0.16947084 0.55774373 1.0 0.00000000 0.18250705 0.56218555 1.0 0.00000000 0.19554327 0.56662738 1.0 0.00000000 0.20857949 0.57106921 1.0 0.00000000 0.22161571 0.57551103 1.0 0.00000000 0.23465193 0.57995286 1.0 0.00000000 0.24768814 0.58439468 1.0 0.00000000 0.26072436 0.58883651 1.0 0.00000000 0.27376058 0.59327833 1.0 0.00000000 0.28679680 0.59772016 1.0 0.00000000 0.29983302 0.60216198 1.0 0.00000000 0.31286924 0.60660381 1.0 0.00000000 0.32590545 0.61104563 1.0 0.00000000 0.33894167 0.61548746 1.0 0.00000000 0.35197789 0.61992928 1.0 0.00000000 0.36501411 0.62437111 1.0 0.00000000 0.37805033 0.62881294 1.0 0.00000000 0.39108654 0.63325476 1.0 0.00000000 0.40412276 0.63769659 1.0 0.00000000 0.41715898 0.64213841 1.0 0.00000000 0.43019520 0.64658024 1.0 0.00000000 0.44323142 0.65102206 1.0 0.00000000 0.45626763 0.65546389 1.0 0.00000000 0.46930385 0.65990571 1.0 0.00000000 0.46930385 0.65990571 1.0 0.00000000 0.47314087 0.63991750 1.0 0.00000000 0.47697789 0.61992928 1.0 0.00000000 0.48081491 0.59994107 1.0 0.00000000 0.48465193 0.57995286 1.0 0.00000000 0.48848894 0.55996464 1.0 0.00000000 0.49232596 0.53997643 1.0 0.00000000 0.49616298 0.51998821 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02500000 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.07500000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.17500000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.22500000 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27500000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.32500000 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.42500000 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.47500000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50383702 0.48001179 1.0 0.50000000 0.50767404 0.46002357 1.0 0.50000000 0.51151106 0.44003536 1.0 0.50000000 0.51534807 0.42004714 1.0 0.50000000 0.51918509 0.40005893 1.0 0.50000000 0.52302211 0.38007072 1.0 0.50000000 0.52685913 0.36008250 1.0 0.50000000 0.53069615 0.34009429 1.0 0.50000000 0.53069615 0.34009429 1.0 0.50000000 0.52850357 0.31580184 1.0 0.50000000 0.52631098 0.29150939 1.0 0.50000000 0.52411840 0.26721694 1.0 0.50000000 0.52192582 0.24292449 1.0 0.50000000 0.51973324 0.21863204 1.0 0.50000000 0.51754066 0.19433959 1.0 0.50000000 0.51534807 0.17004714 1.0 0.50000000 0.51315549 0.14575469 1.0 0.50000000 0.51096291 0.12146225 1.0 0.50000000 0.50877033 0.09716980 1.0 0.50000000 0.50657775 0.07287735 1.0 0.50000000 0.50438516 0.04858490 1.0 0.50000000 0.50219258 0.02429245 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47500000 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.42500000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.32500000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.27500000 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22500000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.17500000 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.07500000 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.02500000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50219258 0.02429245 1.0 0.00000000 0.50438516 0.04858490 1.0 0.00000000 0.50657775 0.07287735 1.0 0.00000000 0.50877033 0.09716980 1.0 0.00000000 0.51096291 0.12146225 1.0 0.00000000 0.51315549 0.14575469 1.0 0.00000000 0.51534807 0.17004714 1.0 0.00000000 0.51754066 0.19433959 1.0 0.00000000 0.51973324 0.21863204 1.0 0.00000000 0.52192582 0.24292449 1.0 0.00000000 0.52411840 0.26721694 1.0 0.00000000 0.52631098 0.29150939 1.0 0.00000000 0.52850357 0.31580184 1.0 0.00000000 0.53069615 0.34009429 1.0 0.50000000 0.46930385 0.65990571 1.0 0.50000000 0.45626763 0.65546389 1.0 0.50000000 0.44323142 0.65102206 1.0 0.50000000 0.43019520 0.64658024 1.0 0.50000000 0.41715898 0.64213841 1.0 0.50000000 0.40412276 0.63769659 1.0 0.50000000 0.39108654 0.63325476 1.0 0.50000000 0.37805033 0.62881294 1.0 0.50000000 0.36501411 0.62437111 1.0 0.50000000 0.35197789 0.61992928 1.0 0.50000000 0.33894167 0.61548746 1.0 0.50000000 0.32590545 0.61104563 1.0 0.50000000 0.31286924 0.60660381 1.0 0.50000000 0.29983302 0.60216198 1.0 0.50000000 0.28679680 0.59772016 1.0 0.50000000 0.27376058 0.59327833 1.0 0.50000000 0.26072436 0.58883651 1.0 0.50000000 0.24768814 0.58439468 1.0 0.50000000 0.23465193 0.57995286 1.0 0.50000000 0.22161571 0.57551103 1.0 0.50000000 0.20857949 0.57106921 1.0 0.50000000 0.19554327 0.56662738 1.0 0.50000000 0.18250705 0.56218555 1.0 0.50000000 0.16947084 0.55774373 1.0 0.50000000 0.15643462 0.55330190 1.0 0.50000000 0.14339840 0.54886008 1.0 0.50000000 0.13036218 0.54441825 1.0 0.50000000 0.11732596 0.53997643 1.0 0.50000000 0.10428975 0.53553460 1.0 0.50000000 0.09125353 0.53109278 1.0 0.50000000 0.07821731 0.52665095 1.0 0.50000000 0.06518109 0.52220913 1.0 0.50000000 0.05214487 0.51776730 1.0 0.50000000 0.03910865 0.51332548 1.0 0.50000000 0.02607244 0.50888365 1.0 0.50000000 0.01303622 0.50444183 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47619048 1.0 0.50000000 0.00000000 0.45238095 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.40476190 1.0 0.50000000 0.00000000 0.38095238 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30952381 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.26190476 1.0 0.50000000 0.00000000 0.23809524 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.19047619 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.11904762 1.0 0.50000000 0.00000000 0.09523810 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.04761905 1.0 0.50000000 0.00000000 0.02380952 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02500000 0.00000000 0.50000000 1.0 0.05000000 0.00000000 0.50000000 1.0 0.07500000 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.15000000 0.00000000 0.50000000 1.0 0.17500000 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.22500000 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27500000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.32500000 0.00000000 0.50000000 1.0 0.35000000 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.42500000 0.00000000 0.50000000 1.0 0.45000000 0.00000000 0.50000000 1.0 0.47500000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0