! 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) = 14.5584490192559990 celldm(2) = 0.6423935617860851 celldm(3) = 0.6438213914849428 celldm(4) = 0.4493189986158964 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 272 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06944444 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.09722222 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.15277778 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18055556 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.23611111 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26388889 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.31944444 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34722222 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.40277778 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43055556 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.48611111 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01570972 0.50707437 1.0 0.00000000 0.03141944 0.51414873 1.0 0.00000000 0.04712917 0.52122310 1.0 0.00000000 0.06283889 0.52829746 1.0 0.00000000 0.07854861 0.53537183 1.0 0.00000000 0.09425833 0.54244619 1.0 0.00000000 0.10996805 0.54952056 1.0 0.00000000 0.12567778 0.55659493 1.0 0.00000000 0.14138750 0.56366929 1.0 0.00000000 0.15709722 0.57074366 1.0 0.00000000 0.17280694 0.57781802 1.0 0.00000000 0.18851666 0.58489239 1.0 0.00000000 0.20422638 0.59196675 1.0 0.00000000 0.21993611 0.59904112 1.0 0.00000000 0.23564583 0.60611548 1.0 0.00000000 0.25135555 0.61318985 1.0 0.00000000 0.26706527 0.62026422 1.0 0.00000000 0.28277499 0.62733858 1.0 0.00000000 0.29848472 0.63441295 1.0 0.00000000 0.31419444 0.64148731 1.0 0.00000000 0.32990416 0.64856168 1.0 0.00000000 0.34561388 0.65563604 1.0 0.00000000 0.34561388 0.65563604 1.0 0.00000000 0.35373947 0.64744467 1.0 0.00000000 0.36186505 0.63925330 1.0 0.00000000 0.36999064 0.63106193 1.0 0.00000000 0.37811622 0.62287056 1.0 0.00000000 0.38624181 0.61467919 1.0 0.00000000 0.39436739 0.60648782 1.0 0.00000000 0.40249298 0.59829645 1.0 0.00000000 0.41061856 0.59010508 1.0 0.00000000 0.41874415 0.58191371 1.0 0.00000000 0.42686973 0.57372234 1.0 0.00000000 0.43499532 0.56553097 1.0 0.00000000 0.44312090 0.55733960 1.0 0.00000000 0.45124649 0.54914822 1.0 0.00000000 0.45937207 0.54095685 1.0 0.00000000 0.46749766 0.53276548 1.0 0.00000000 0.47562324 0.52457411 1.0 0.00000000 0.48374883 0.51638274 1.0 0.00000000 0.49187441 0.50819137 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02380952 0.50000000 0.50000000 1.0 0.04761905 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.09523810 0.50000000 0.50000000 1.0 0.11904762 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.19047619 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.23809524 0.50000000 0.50000000 1.0 0.26190476 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30952381 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.38095238 0.50000000 0.50000000 1.0 0.40476190 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.45238095 0.50000000 0.50000000 1.0 0.47619048 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50812559 0.49180863 1.0 0.50000000 0.51625117 0.48361726 1.0 0.50000000 0.52437676 0.47542589 1.0 0.50000000 0.53250234 0.46723452 1.0 0.50000000 0.54062793 0.45904315 1.0 0.50000000 0.54875351 0.45085178 1.0 0.50000000 0.55687910 0.44266040 1.0 0.50000000 0.56500468 0.43446903 1.0 0.50000000 0.57313027 0.42627766 1.0 0.50000000 0.58125585 0.41808629 1.0 0.50000000 0.58938144 0.40989492 1.0 0.50000000 0.59750702 0.40170355 1.0 0.50000000 0.60563261 0.39351218 1.0 0.50000000 0.61375819 0.38532081 1.0 0.50000000 0.62188378 0.37712944 1.0 0.50000000 0.63000936 0.36893807 1.0 0.50000000 0.63813495 0.36074670 1.0 0.50000000 0.64626053 0.35255533 1.0 0.50000000 0.65438612 0.34436396 1.0 0.50000000 0.65438612 0.34436396 1.0 0.50000000 0.64736857 0.32871105 1.0 0.50000000 0.64035102 0.31305814 1.0 0.50000000 0.63333347 0.29740523 1.0 0.50000000 0.62631592 0.28175233 1.0 0.50000000 0.61929836 0.26609942 1.0 0.50000000 0.61228081 0.25044651 1.0 0.50000000 0.60526326 0.23479361 1.0 0.50000000 0.59824571 0.21914070 1.0 0.50000000 0.59122816 0.20348779 1.0 0.50000000 0.58421061 0.18783489 1.0 0.50000000 0.57719306 0.17218198 1.0 0.50000000 0.57017551 0.15652907 1.0 0.50000000 0.56315796 0.14087616 1.0 0.50000000 0.55614041 0.12522326 1.0 0.50000000 0.54912286 0.10957035 1.0 0.50000000 0.54210531 0.09391744 1.0 0.50000000 0.53508775 0.07826454 1.0 0.50000000 0.52807020 0.06261163 1.0 0.50000000 0.52105265 0.04695872 1.0 0.50000000 0.51403510 0.03130581 1.0 0.50000000 0.50701755 0.01565291 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47619048 0.50000000 0.00000000 1.0 0.45238095 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.40476190 0.50000000 0.00000000 1.0 0.38095238 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.30952381 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.26190476 0.50000000 0.00000000 1.0 0.23809524 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.19047619 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.11904762 0.50000000 0.00000000 1.0 0.09523810 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.04761905 0.50000000 0.00000000 1.0 0.02380952 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50701755 0.01565291 1.0 0.00000000 0.51403510 0.03130581 1.0 0.00000000 0.52105265 0.04695872 1.0 0.00000000 0.52807020 0.06261163 1.0 0.00000000 0.53508775 0.07826454 1.0 0.00000000 0.54210531 0.09391744 1.0 0.00000000 0.54912286 0.10957035 1.0 0.00000000 0.55614041 0.12522326 1.0 0.00000000 0.56315796 0.14087616 1.0 0.00000000 0.57017551 0.15652907 1.0 0.00000000 0.57719306 0.17218198 1.0 0.00000000 0.58421061 0.18783489 1.0 0.00000000 0.59122816 0.20348779 1.0 0.00000000 0.59824571 0.21914070 1.0 0.00000000 0.60526326 0.23479361 1.0 0.00000000 0.61228081 0.25044651 1.0 0.00000000 0.61929836 0.26609942 1.0 0.00000000 0.62631592 0.28175233 1.0 0.00000000 0.63333347 0.29740523 1.0 0.00000000 0.64035102 0.31305814 1.0 0.00000000 0.64736857 0.32871105 1.0 0.00000000 0.65438612 0.34436396 1.0 0.50000000 0.34561388 0.65563604 1.0 0.50000000 0.32990416 0.64856168 1.0 0.50000000 0.31419444 0.64148731 1.0 0.50000000 0.29848472 0.63441295 1.0 0.50000000 0.28277499 0.62733858 1.0 0.50000000 0.26706527 0.62026422 1.0 0.50000000 0.25135555 0.61318985 1.0 0.50000000 0.23564583 0.60611548 1.0 0.50000000 0.21993611 0.59904112 1.0 0.50000000 0.20422638 0.59196675 1.0 0.50000000 0.18851666 0.58489239 1.0 0.50000000 0.17280694 0.57781802 1.0 0.50000000 0.15709722 0.57074366 1.0 0.50000000 0.14138750 0.56366929 1.0 0.50000000 0.12567778 0.55659493 1.0 0.50000000 0.10996805 0.54952056 1.0 0.50000000 0.09425833 0.54244619 1.0 0.50000000 0.07854861 0.53537183 1.0 0.50000000 0.06283889 0.52829746 1.0 0.50000000 0.04712917 0.52122310 1.0 0.50000000 0.03141944 0.51414873 1.0 0.50000000 0.01570972 0.50707437 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48611111 1.0 0.50000000 0.00000000 0.47222222 1.0 0.50000000 0.00000000 0.45833333 1.0 0.50000000 0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.43055556 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.40277778 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.34722222 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31944444 1.0 0.50000000 0.00000000 0.30555556 1.0 0.50000000 0.00000000 0.29166667 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.26388889 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23611111 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 0.00000000 0.20833333 1.0 0.50000000 0.00000000 0.19444444 1.0 0.50000000 0.00000000 0.18055556 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.15277778 1.0 0.50000000 0.00000000 0.13888889 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.09722222 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06944444 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.01388889 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02380952 0.00000000 0.50000000 1.0 0.04761905 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.09523810 0.00000000 0.50000000 1.0 0.11904762 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.19047619 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.23809524 0.00000000 0.50000000 1.0 0.26190476 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30952381 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.38095238 0.00000000 0.50000000 1.0 0.40476190 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.45238095 0.00000000 0.50000000 1.0 0.47619048 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0