! Pwscf input file created with pymatgen.py ! Compound: Al6C3N2 &control calculation = 'bands' prefix = 'Al6C3N2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.4630353905250324 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9709477769451930 celldm(5) = 0.9709477769451930 celldm(6) = 0.9709477769451930 nat = 11 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Al 26.9815 Al.rel-pbe-n-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 339 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.02678571 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04464286 0.00000000 0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08035714 0.00000000 0.00000000 1.0 0.08928571 0.00000000 0.00000000 1.0 0.09821429 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.11607143 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13392857 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15178571 0.00000000 0.00000000 1.0 0.16071429 0.00000000 0.00000000 1.0 0.16964286 0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.19642857 0.00000000 0.00000000 1.0 0.20535714 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22321429 0.00000000 0.00000000 1.0 0.23214286 0.00000000 0.00000000 1.0 0.24107143 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.25892857 0.00000000 0.00000000 1.0 0.26785714 0.00000000 0.00000000 1.0 0.27678571 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.29464286 0.00000000 0.00000000 1.0 0.30357143 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33035714 0.00000000 0.00000000 1.0 0.33928571 0.00000000 0.00000000 1.0 0.34821429 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.36607143 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38392857 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.40178571 0.00000000 0.00000000 1.0 0.41071429 0.00000000 0.00000000 1.0 0.41964286 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.45535714 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.47321429 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.49107143 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00515026 -0.00515026 1.0 0.50000000 0.01030051 -0.01030051 1.0 0.50000000 0.01545077 -0.01545077 1.0 0.50000000 0.02060102 -0.02060102 1.0 0.50000000 0.02575128 -0.02575128 1.0 0.50000000 0.03090154 -0.03090154 1.0 0.50000000 0.03605179 -0.03605179 1.0 0.50000000 0.04120205 -0.04120205 1.0 0.50000000 0.04635230 -0.04635230 1.0 0.50000000 0.05150256 -0.05150256 1.0 0.50000000 0.05665282 -0.05665282 1.0 0.50000000 0.06180307 -0.06180307 1.0 0.50000000 0.06695333 -0.06695333 1.0 0.50000000 0.07210358 -0.07210358 1.0 0.50000000 0.07725384 -0.07725384 1.0 0.50000000 0.08240410 -0.08240410 1.0 0.50000000 0.08755435 -0.08755435 1.0 0.50000000 0.09270461 -0.09270461 1.0 0.50000000 0.09785486 -0.09785486 1.0 0.50000000 0.10300512 -0.10300512 1.0 0.50000000 0.10815538 -0.10815538 1.0 0.50000000 0.11330563 -0.11330563 1.0 0.50000000 0.11845589 -0.11845589 1.0 0.50000000 0.12360614 -0.12360614 1.0 0.50000000 0.12875640 -0.12875640 1.0 0.50000000 0.13390666 -0.13390666 1.0 0.50000000 0.13905691 -0.13905691 1.0 0.50000000 0.14420717 -0.14420717 1.0 0.50000000 0.14935742 -0.14935742 1.0 0.50000000 0.15450768 -0.15450768 1.0 0.50000000 0.15965794 -0.15965794 1.0 0.50000000 0.16480819 -0.16480819 1.0 0.50000000 0.16995845 -0.16995845 1.0 0.83004155 0.50000000 0.16995845 1.0 0.82488465 0.50000000 0.17511535 1.0 0.81972775 0.50000000 0.18027225 1.0 0.81457086 0.50000000 0.18542914 1.0 0.80941396 0.50000000 0.19058604 1.0 0.80425706 0.50000000 0.19574294 1.0 0.79910016 0.50000000 0.20089984 1.0 0.79394326 0.50000000 0.20605674 1.0 0.78878636 0.50000000 0.21121364 1.0 0.78362946 0.50000000 0.21637054 1.0 0.77847256 0.50000000 0.22152744 1.0 0.77331566 0.50000000 0.22668434 1.0 0.76815876 0.50000000 0.23184124 1.0 0.76300186 0.50000000 0.23699814 1.0 0.75784496 0.50000000 0.24215504 1.0 0.75268806 0.50000000 0.24731194 1.0 0.74753116 0.50000000 0.25246884 1.0 0.74237427 0.50000000 0.25762573 1.0 0.73721737 0.50000000 0.26278263 1.0 0.73206047 0.50000000 0.26793953 1.0 0.72690357 0.50000000 0.27309643 1.0 0.72174667 0.50000000 0.27825333 1.0 0.71658977 0.50000000 0.28341023 1.0 0.71143287 0.50000000 0.28856713 1.0 0.70627597 0.50000000 0.29372403 1.0 0.70111907 0.50000000 0.29888093 1.0 0.69596217 0.50000000 0.30403783 1.0 0.69080527 0.50000000 0.30919473 1.0 0.68564837 0.50000000 0.31435163 1.0 0.68049147 0.50000000 0.31950853 1.0 0.67533457 0.50000000 0.32466543 1.0 0.67017768 0.50000000 0.32982232 1.0 0.66502078 0.50000000 0.33497922 1.0 0.65986388 0.50000000 0.34013612 1.0 0.65470698 0.50000000 0.34529302 1.0 0.64955008 0.50000000 0.35044992 1.0 0.64439318 0.50000000 0.35560682 1.0 0.63923628 0.50000000 0.36076372 1.0 0.63407938 0.50000000 0.36592062 1.0 0.62892248 0.50000000 0.37107752 1.0 0.62376558 0.50000000 0.37623442 1.0 0.61860868 0.50000000 0.38139132 1.0 0.61345178 0.50000000 0.38654822 1.0 0.60829488 0.50000000 0.39170512 1.0 0.60313799 0.50000000 0.39686201 1.0 0.59798109 0.50000000 0.40201891 1.0 0.59282419 0.50000000 0.40717581 1.0 0.58766729 0.50000000 0.41233271 1.0 0.58251039 0.50000000 0.41748961 1.0 0.57735349 0.50000000 0.42264651 1.0 0.57219659 0.50000000 0.42780341 1.0 0.56703969 0.50000000 0.43296031 1.0 0.56188279 0.50000000 0.43811721 1.0 0.55672589 0.50000000 0.44327411 1.0 0.55156899 0.50000000 0.44843101 1.0 0.54641209 0.50000000 0.45358791 1.0 0.54125519 0.50000000 0.45874481 1.0 0.53609829 0.50000000 0.46390171 1.0 0.53094140 0.50000000 0.46905860 1.0 0.52578450 0.50000000 0.47421550 1.0 0.52062760 0.50000000 0.47937240 1.0 0.51547070 0.50000000 0.48452930 1.0 0.51031380 0.50000000 0.48968620 1.0 0.50515690 0.50000000 0.49484310 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.45833333 0.45833333 0.45833333 1.0 0.41666667 0.41666667 0.41666667 1.0 0.37500000 0.37500000 0.37500000 1.0 0.33333333 0.33333333 0.33333333 1.0 0.29166667 0.29166667 0.29166667 1.0 0.25000000 0.25000000 0.25000000 1.0 0.20833333 0.20833333 0.20833333 1.0 0.16666667 0.16666667 0.16666667 1.0 0.12500000 0.12500000 0.12500000 1.0 0.08333333 0.08333333 0.08333333 1.0 0.04166667 0.04166667 0.04166667 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00515353 0.00000000 -0.00515353 1.0 0.01030705 0.00000000 -0.01030705 1.0 0.01546058 0.00000000 -0.01546058 1.0 0.02061411 0.00000000 -0.02061411 1.0 0.02576763 0.00000000 -0.02576763 1.0 0.03092116 0.00000000 -0.03092116 1.0 0.03607469 0.00000000 -0.03607469 1.0 0.04122821 0.00000000 -0.04122821 1.0 0.04638174 0.00000000 -0.04638174 1.0 0.05153527 0.00000000 -0.05153527 1.0 0.05668879 0.00000000 -0.05668879 1.0 0.06184232 0.00000000 -0.06184232 1.0 0.06699584 0.00000000 -0.06699584 1.0 0.07214937 0.00000000 -0.07214937 1.0 0.07730290 0.00000000 -0.07730290 1.0 0.08245642 0.00000000 -0.08245642 1.0 0.08760995 0.00000000 -0.08760995 1.0 0.09276348 0.00000000 -0.09276348 1.0 0.09791700 0.00000000 -0.09791700 1.0 0.10307053 0.00000000 -0.10307053 1.0 0.10822406 0.00000000 -0.10822406 1.0 0.11337758 0.00000000 -0.11337758 1.0 0.11853111 0.00000000 -0.11853111 1.0 0.12368464 0.00000000 -0.12368464 1.0 0.12883816 0.00000000 -0.12883816 1.0 0.13399169 0.00000000 -0.13399169 1.0 0.13914522 0.00000000 -0.13914522 1.0 0.14429874 0.00000000 -0.14429874 1.0 0.14945227 0.00000000 -0.14945227 1.0 0.15460580 0.00000000 -0.15460580 1.0 0.15975932 0.00000000 -0.15975932 1.0 0.16491285 0.00000000 -0.16491285 1.0 0.17006638 0.00000000 -0.17006638 1.0 0.17521990 0.00000000 -0.17521990 1.0 0.18037343 0.00000000 -0.18037343 1.0 0.18552695 0.00000000 -0.18552695 1.0 0.19068048 0.00000000 -0.19068048 1.0 0.19583401 0.00000000 -0.19583401 1.0 0.20098753 0.00000000 -0.20098753 1.0 0.20614106 0.00000000 -0.20614106 1.0 0.21129459 0.00000000 -0.21129459 1.0 0.21644811 0.00000000 -0.21644811 1.0 0.22160164 0.00000000 -0.22160164 1.0 0.22675517 0.00000000 -0.22675517 1.0 0.23190869 0.00000000 -0.23190869 1.0 0.23706222 0.00000000 -0.23706222 1.0 0.24221575 0.00000000 -0.24221575 1.0 0.24736927 0.00000000 -0.24736927 1.0 0.25252280 0.00000000 -0.25252280 1.0 0.25767633 0.00000000 -0.25767633 1.0 0.26282985 0.00000000 -0.26282985 1.0 0.26798338 0.00000000 -0.26798338 1.0 0.27313691 0.00000000 -0.27313691 1.0 0.27829043 0.00000000 -0.27829043 1.0 0.28344396 0.00000000 -0.28344396 1.0 0.28859748 0.00000000 -0.28859748 1.0 0.29375101 0.00000000 -0.29375101 1.0 0.29890454 0.00000000 -0.29890454 1.0 0.30405806 0.00000000 -0.30405806 1.0 0.30921159 0.00000000 -0.30921159 1.0 0.31436512 0.00000000 -0.31436512 1.0 0.31951864 0.00000000 -0.31951864 1.0 0.32467217 0.00000000 -0.32467217 1.0 0.32982570 0.00000000 -0.32982570 1.0 0.33497922 0.00000000 -0.33497922 1.0 0.66502078 0.33497922 0.00000000 1.0 0.65986388 0.34013612 0.00000000 1.0 0.65470698 0.34529302 0.00000000 1.0 0.64955008 0.35044992 0.00000000 1.0 0.64439318 0.35560682 0.00000000 1.0 0.63923628 0.36076372 0.00000000 1.0 0.63407938 0.36592062 0.00000000 1.0 0.62892248 0.37107752 0.00000000 1.0 0.62376558 0.37623442 0.00000000 1.0 0.61860868 0.38139132 0.00000000 1.0 0.61345178 0.38654822 0.00000000 1.0 0.60829488 0.39170512 0.00000000 1.0 0.60313799 0.39686201 0.00000000 1.0 0.59798109 0.40201891 0.00000000 1.0 0.59282419 0.40717581 0.00000000 1.0 0.58766729 0.41233271 0.00000000 1.0 0.58251039 0.41748961 0.00000000 1.0 0.57735349 0.42264651 0.00000000 1.0 0.57219659 0.42780341 0.00000000 1.0 0.56703969 0.43296031 0.00000000 1.0 0.56188279 0.43811721 0.00000000 1.0 0.55672589 0.44327411 0.00000000 1.0 0.55156899 0.44843101 0.00000000 1.0 0.54641209 0.45358791 0.00000000 1.0 0.54125519 0.45874481 0.00000000 1.0 0.53609829 0.46390171 0.00000000 1.0 0.53094140 0.46905860 0.00000000 1.0 0.52578450 0.47421550 0.00000000 1.0 0.52062760 0.47937240 0.00000000 1.0 0.51547070 0.48452930 0.00000000 1.0 0.51031380 0.48968620 0.00000000 1.0 0.50515690 0.49484310 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.54125519 0.54125519 0.04248961 1.0 0.58251039 0.58251039 0.08497922 1.0 0.62376558 0.62376558 0.12746884 1.0 0.66502078 0.66502078 0.16995845 1.0 0.66502078 0.66502078 0.16995845 1.0 0.66207398 0.66207398 0.17585205 1.0 0.65912718 0.65912718 0.18174565 1.0 0.65618038 0.65618038 0.18763924 1.0 0.65323358 0.65323358 0.19353284 1.0 0.65028678 0.65028678 0.19942644 1.0 0.64733998 0.64733998 0.20532004 1.0 0.64439318 0.64439318 0.21121364 1.0 0.64144638 0.64144638 0.21710724 1.0 0.63849958 0.63849958 0.22300084 1.0 0.63555278 0.63555278 0.22889444 1.0 0.63260598 0.63260598 0.23478804 1.0 0.62965918 0.62965918 0.24068164 1.0 0.62671238 0.62671238 0.24657524 1.0 0.62376558 0.62376558 0.25246884 1.0 0.62081878 0.62081878 0.25836243 1.0 0.61787198 0.61787198 0.26425603 1.0 0.61492518 0.61492518 0.27014963 1.0 0.61197838 0.61197838 0.27604323 1.0 0.60903158 0.60903158 0.28193683 1.0 0.60608478 0.60608478 0.28783043 1.0 0.60313799 0.60313799 0.29372403 1.0 0.60019119 0.60019119 0.29961763 1.0 0.59724439 0.59724439 0.30551123 1.0 0.59429759 0.59429759 0.31140483 1.0 0.59135079 0.59135079 0.31729843 1.0 0.58840399 0.58840399 0.32319203 1.0 0.58545719 0.58545719 0.32908562 1.0 0.58251039 0.58251039 0.33497922 1.0 0.57956359 0.57956359 0.34087282 1.0 0.57661679 0.57661679 0.34676642 1.0 0.57366999 0.57366999 0.35266002 1.0 0.57072319 0.57072319 0.35855362 1.0 0.56777639 0.56777639 0.36444722 1.0 0.56482959 0.56482959 0.37034082 1.0 0.56188279 0.56188279 0.37623442 1.0 0.55893599 0.55893599 0.38212802 1.0 0.55598919 0.55598919 0.38802162 1.0 0.55304239 0.55304239 0.39391522 1.0 0.55009559 0.55009559 0.39980881 1.0 0.54714879 0.54714879 0.40570241 1.0 0.54420199 0.54420199 0.41159601 1.0 0.54125519 0.54125519 0.41748961 1.0 0.53830839 0.53830839 0.42338321 1.0 0.53536159 0.53536159 0.42927681 1.0 0.53241480 0.53241480 0.43517041 1.0 0.52946800 0.52946800 0.44106401 1.0 0.52652120 0.52652120 0.44695761 1.0 0.52357440 0.52357440 0.45285121 1.0 0.52062760 0.52062760 0.45874481 1.0 0.51768080 0.51768080 0.46463841 1.0 0.51473400 0.51473400 0.47053200 1.0 0.51178720 0.51178720 0.47642560 1.0 0.50884040 0.50884040 0.48231920 1.0 0.50589360 0.50589360 0.48821280 1.0 0.50294680 0.50294680 0.49410640 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.54125519 0.04187240 0.04187240 1.0 0.58251039 0.08374481 0.08374481 1.0 0.62376558 0.12561721 0.12561721 1.0 0.66502078 0.16748961 0.16748961 1.0 0.70627597 0.20936201 0.20936201 1.0 0.74753116 0.25123442 0.25123442 1.0 0.78878636 0.29310682 0.29310682 1.0 0.83004155 0.33497922 0.33497922 1.0