! Pwscf input file created with ciftopw.py ! Compound: NaH2N &control calculation = 'bands' prefix = 'NaH2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0038874131025004 celldm(2) = 0.9592987356818866 celldm(3) = 0.8751367983509645 celldm(4) = 0.4086385206964108 celldm(5) = 0.4831303820959812 celldm(6) = 0.6016841289967556 nat = 16 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 332 0.00000000 0.00000000 0.00000000 1.0 0.01388889 -0.00000000 0.01388889 1.0 0.02777778 -0.00000000 0.02777778 1.0 0.04166667 -0.00000000 0.04166667 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.06944444 -0.00000000 0.06944444 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.09722222 -0.00000000 0.09722222 1.0 0.11111111 -0.00000000 0.11111111 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.13888889 -0.00000000 0.13888889 1.0 0.15277778 -0.00000000 0.15277778 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.18055556 -0.00000000 0.18055556 1.0 0.19444444 -0.00000000 0.19444444 1.0 0.20833333 -0.00000000 0.20833333 1.0 0.22222222 -0.00000000 0.22222222 1.0 0.23611111 -0.00000000 0.23611111 1.0 0.25000000 -0.00000000 0.25000000 1.0 0.26388889 -0.00000000 0.26388889 1.0 0.27777778 -0.00000000 0.27777778 1.0 0.29166667 -0.00000000 0.29166667 1.0 0.30555556 -0.00000000 0.30555556 1.0 0.31944444 -0.00000000 0.31944444 1.0 0.33333333 -0.00000000 0.33333333 1.0 0.34722222 -0.00000000 0.34722222 1.0 0.36111111 -0.00000000 0.36111111 1.0 0.37500000 -0.00000000 0.37500000 1.0 0.38888889 -0.00000000 0.38888889 1.0 0.40277778 -0.00000000 0.40277778 1.0 0.41666667 -0.00000000 0.41666667 1.0 0.43055556 -0.00000000 0.43055556 1.0 0.44444444 -0.00000000 0.44444444 1.0 0.45833333 -0.00000000 0.45833333 1.0 0.47222222 -0.00000000 0.47222222 1.0 0.48611111 -0.00000000 0.48611111 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01223387 0.51223387 1.0 0.50000000 0.02446774 0.52446774 1.0 0.50000000 0.03670161 0.53670161 1.0 0.50000000 0.04893547 0.54893547 1.0 0.50000000 0.06116934 0.56116934 1.0 0.50000000 0.07340321 0.57340321 1.0 0.50000000 0.08563708 0.58563708 1.0 0.50000000 0.09787095 0.59787095 1.0 0.50000000 0.11010482 0.61010482 1.0 0.50000000 0.12233869 0.62233869 1.0 0.50000000 0.13457256 0.63457256 1.0 0.50000000 0.14680642 0.64680642 1.0 0.50000000 0.15904029 0.65904029 1.0 0.50000000 0.17127416 0.67127416 1.0 0.50000000 0.18350803 0.68350803 1.0 0.50000000 0.19574190 0.69574190 1.0 0.50000000 0.19574190 0.69574190 1.0 0.48958376 0.20419351 0.69377728 1.0 0.47916753 0.21264513 0.69181265 1.0 0.46875129 0.22109674 0.68984803 1.0 0.45833505 0.22954836 0.68788341 1.0 0.44791882 0.23799997 0.68591879 1.0 0.43750258 0.24645158 0.68395417 1.0 0.42708635 0.25490320 0.68198954 1.0 0.41667011 0.26335481 0.68002492 1.0 0.40625387 0.27180642 0.67806030 1.0 0.39583764 0.28025804 0.67609568 1.0 0.38542140 0.28870965 0.67413105 1.0 0.37500516 0.29716127 0.67216643 1.0 0.36458893 0.30561288 0.67020181 1.0 0.35417269 0.31406449 0.66823719 1.0 0.34375646 0.32251611 0.66627256 1.0 0.33334022 0.33096772 0.66430794 1.0 0.32292398 0.33941934 0.66234332 1.0 0.31250775 0.34787095 0.66037870 1.0 0.30209151 0.35632256 0.65841407 1.0 0.29167527 0.36477418 0.65644945 1.0 0.28125904 0.37322579 0.65448483 1.0 0.27084280 0.38167741 0.65252021 1.0 0.26042657 0.39012902 0.65055558 1.0 0.25001033 0.39858063 0.64859096 1.0 0.23959409 0.40703225 0.64662634 1.0 0.22917786 0.41548386 0.64466172 1.0 0.21876162 0.42393547 0.64269710 1.0 0.20834538 0.43238709 0.64073247 1.0 0.19792915 0.44083870 0.63876785 1.0 0.18751291 0.44929032 0.63680323 1.0 0.17709668 0.45774193 0.63483861 1.0 0.16668044 0.46619354 0.63287398 1.0 0.15626420 0.47464516 0.63090936 1.0 0.14584797 0.48309677 0.62894474 1.0 0.13543173 0.49154839 0.62698012 1.0 0.12501549 0.50000000 0.62501549 1.0 0.12501549 0.50000000 0.62501549 1.0 0.11112488 0.50000000 0.61112488 1.0 0.09723427 0.50000000 0.59723427 1.0 0.08334366 0.50000000 0.58334366 1.0 0.06945305 0.50000000 0.56945305 1.0 0.05556244 0.50000000 0.55556244 1.0 0.04167183 0.50000000 0.54167183 1.0 0.02778122 0.50000000 0.52778122 1.0 0.01389061 0.50000000 0.51389061 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48717949 0.48717949 1.0 0.00000000 0.47435897 0.47435897 1.0 0.00000000 0.46153846 0.46153846 1.0 0.00000000 0.44871795 0.44871795 1.0 0.00000000 0.43589744 0.43589744 1.0 0.00000000 0.42307692 0.42307692 1.0 0.00000000 0.41025641 0.41025641 1.0 0.00000000 0.39743590 0.39743590 1.0 0.00000000 0.38461538 0.38461538 1.0 0.00000000 0.37179487 0.37179487 1.0 0.00000000 0.35897436 0.35897436 1.0 0.00000000 0.34615385 0.34615385 1.0 0.00000000 0.33333333 0.33333333 1.0 0.00000000 0.32051282 0.32051282 1.0 0.00000000 0.30769231 0.30769231 1.0 0.00000000 0.29487179 0.29487179 1.0 0.00000000 0.28205128 0.28205128 1.0 0.00000000 0.26923077 0.26923077 1.0 0.00000000 0.25641026 0.25641026 1.0 0.00000000 0.24358974 0.24358974 1.0 0.00000000 0.23076923 0.23076923 1.0 0.00000000 0.21794872 0.21794872 1.0 0.00000000 0.20512821 0.20512821 1.0 0.00000000 0.19230769 0.19230769 1.0 0.00000000 0.17948718 0.17948718 1.0 0.00000000 0.16666667 0.16666667 1.0 0.00000000 0.15384615 0.15384615 1.0 0.00000000 0.14102564 0.14102564 1.0 0.00000000 0.12820513 0.12820513 1.0 0.00000000 0.11538462 0.11538462 1.0 0.00000000 0.10256410 0.10256410 1.0 0.00000000 0.08974359 0.08974359 1.0 0.00000000 0.07692308 0.07692308 1.0 0.00000000 0.06410256 0.06410256 1.0 0.00000000 0.05128205 0.05128205 1.0 0.00000000 0.03846154 0.03846154 1.0 0.00000000 0.02564103 0.02564103 1.0 0.00000000 0.01282051 0.01282051 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.00000000 1.0 0.03225806 0.03225806 -0.00000000 1.0 0.04838710 0.04838710 -0.00000000 1.0 0.06451613 0.06451613 -0.00000000 1.0 0.08064516 0.08064516 -0.00000000 1.0 0.09677419 0.09677419 -0.00000000 1.0 0.11290323 0.11290323 -0.00000000 1.0 0.12903226 0.12903226 -0.00000000 1.0 0.14516129 0.14516129 -0.00000000 1.0 0.16129032 0.16129032 -0.00000000 1.0 0.17741935 0.17741935 -0.00000000 1.0 0.19354839 0.19354839 -0.00000000 1.0 0.20967742 0.20967742 -0.00000000 1.0 0.22580645 0.22580645 -0.00000000 1.0 0.24193548 0.24193548 -0.00000000 1.0 0.25806452 0.25806452 -0.00000000 1.0 0.27419355 0.27419355 -0.00000000 1.0 0.29032258 0.29032258 -0.00000000 1.0 0.30645161 0.30645161 -0.00000000 1.0 0.32258065 0.32258065 -0.00000000 1.0 0.33870968 0.33870968 -0.00000000 1.0 0.35483871 0.35483871 -0.00000000 1.0 0.37096774 0.37096774 -0.00000000 1.0 0.38709677 0.38709677 -0.00000000 1.0 0.40322581 0.40322581 -0.00000000 1.0 0.41935484 0.41935484 -0.00000000 1.0 0.43548387 0.43548387 -0.00000000 1.0 0.45161290 0.45161290 -0.00000000 1.0 0.46774194 0.46774194 -0.00000000 1.0 0.48387097 0.48387097 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51388832 0.50000000 0.01388832 1.0 0.52777663 0.50000000 0.02777663 1.0 0.54166495 0.50000000 0.04166495 1.0 0.55555326 0.50000000 0.05555326 1.0 0.56944158 0.50000000 0.06944158 1.0 0.58332989 0.50000000 0.08332989 1.0 0.59721821 0.50000000 0.09721821 1.0 0.61110652 0.50000000 0.11110652 1.0 0.62499484 0.50000000 0.12499484 1.0 0.63888315 0.50000000 0.13888315 1.0 0.65277147 0.50000000 0.15277147 1.0 0.66665978 0.50000000 0.16665978 1.0 0.68054810 0.50000000 0.18054810 1.0 0.69443641 0.50000000 0.19443641 1.0 0.70832473 0.50000000 0.20832473 1.0 0.72221304 0.50000000 0.22221304 1.0 0.73610136 0.50000000 0.23610136 1.0 0.74998967 0.50000000 0.24998967 1.0 0.76387799 0.50000000 0.26387799 1.0 0.77776630 0.50000000 0.27776630 1.0 0.79165462 0.50000000 0.29165462 1.0 0.80554293 0.50000000 0.30554293 1.0 0.81943125 0.50000000 0.31943125 1.0 0.83331956 0.50000000 0.33331956 1.0 0.84720788 0.50000000 0.34720788 1.0 0.86109619 0.50000000 0.36109619 1.0 0.87498451 0.50000000 0.37498451 1.0 0.87498451 0.50000000 0.37498451 1.0 0.87172378 0.48780960 0.38391418 1.0 0.86846306 0.47561920 0.39284386 1.0 0.86520234 0.46342880 0.40177354 1.0 0.86194162 0.45123840 0.41070322 1.0 0.85868090 0.43904800 0.41963290 1.0 0.85542018 0.42685760 0.42856257 1.0 0.85215946 0.41466720 0.43749225 1.0 0.84889873 0.40247680 0.44642193 1.0 0.84563801 0.39028640 0.45535161 1.0 0.84237729 0.37809600 0.46428129 1.0 0.83911657 0.36590561 0.47321097 1.0 0.83585585 0.35371521 0.48214064 1.0 0.83259513 0.34152481 0.49107032 1.0 0.82933441 0.32933441 0.50000000 1.0 0.82933441 0.32933441 0.50000000 1.0 0.81616103 0.32399071 0.50782968 1.0 0.80298765 0.31864701 0.51565935 1.0 0.78981428 0.31330331 0.52348903 1.0 0.77664090 0.30795961 0.53131870 1.0 0.76346753 0.30261591 0.53914838 1.0 0.75029415 0.29727221 0.54697806 1.0 0.73712077 0.29192850 0.55480773 1.0 0.72394740 0.28658480 0.56263741 1.0 0.71077402 0.28124110 0.57046708 1.0 0.69760064 0.27589740 0.57829676 1.0 0.68442727 0.27055370 0.58612644 1.0 0.67125389 0.26521000 0.59395611 1.0 0.65808052 0.25986630 0.60178579 1.0 0.64490714 0.25452260 0.60961546 1.0 0.63173376 0.24917890 0.61744514 1.0 0.61856039 0.24383520 0.62527482 1.0 0.60538701 0.23849150 0.63310449 1.0 0.59221363 0.23314780 0.64093417 1.0 0.57904026 0.22780410 0.64876384 1.0 0.56586688 0.22246040 0.65659352 1.0 0.55269351 0.21711670 0.66442320 1.0 0.53952013 0.21177300 0.67225287 1.0 0.52634675 0.20642930 0.68008255 1.0 0.51317338 0.20108560 0.68791222 1.0 0.50000000 0.19574190 0.69574190 1.0 0.50000000 0.80425810 0.30425810 1.0 0.50000000 0.79158068 0.29158068 1.0 0.50000000 0.77890326 0.27890326 1.0 0.50000000 0.76622584 0.26622584 1.0 0.50000000 0.75354842 0.25354842 1.0 0.50000000 0.74087100 0.24087100 1.0 0.50000000 0.72819358 0.22819358 1.0 0.50000000 0.71551615 0.21551615 1.0 0.50000000 0.70283873 0.20283873 1.0 0.50000000 0.69016131 0.19016131 1.0 0.50000000 0.67748389 0.17748389 1.0 0.50000000 0.66480647 0.16480647 1.0 0.50000000 0.65212905 0.15212905 1.0 0.50000000 0.63945163 0.13945163 1.0 0.50000000 0.62677421 0.12677421 1.0 0.50000000 0.61409679 0.11409679 1.0 0.50000000 0.60141937 0.10141937 1.0 0.50000000 0.58874195 0.08874195 1.0 0.50000000 0.57606453 0.07606453 1.0 0.50000000 0.56338710 0.06338710 1.0 0.50000000 0.55070968 0.05070968 1.0 0.50000000 0.53803226 0.03803226 1.0 0.50000000 0.52535484 0.02535484 1.0 0.50000000 0.51267742 0.01267742 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01551505 0.51551505 0.50000000 1.0 0.03103011 0.53103011 0.50000000 1.0 0.04654516 0.54654516 0.50000000 1.0 0.06206022 0.56206022 0.50000000 1.0 0.07757527 0.57757527 0.50000000 1.0 0.09309032 0.59309032 0.50000000 1.0 0.10860538 0.60860538 0.50000000 1.0 0.12412043 0.62412043 0.50000000 1.0 0.13963549 0.63963549 0.50000000 1.0 0.15515054 0.65515054 0.50000000 1.0 0.17066559 0.67066559 0.50000000 1.0 0.82933441 0.32933441 0.50000000 1.0 0.81286769 0.31286769 0.50000000 1.0 0.79640097 0.29640097 0.50000000 1.0 0.77993425 0.27993425 0.50000000 1.0 0.76346753 0.26346753 0.50000000 1.0 0.74700081 0.24700081 0.50000000 1.0 0.73053408 0.23053408 0.50000000 1.0 0.71406736 0.21406736 0.50000000 1.0 0.69760064 0.19760064 0.50000000 1.0 0.68113392 0.18113392 0.50000000 1.0 0.66466720 0.16466720 0.50000000 1.0 0.64820048 0.14820048 0.50000000 1.0 0.63173376 0.13173376 0.50000000 1.0 0.61526704 0.11526704 0.50000000 1.0 0.59880032 0.09880032 0.50000000 1.0 0.58233360 0.08233360 0.50000000 1.0 0.56586688 0.06586688 0.50000000 1.0 0.54940016 0.04940016 0.50000000 1.0 0.53293344 0.03293344 0.50000000 1.0 0.51646672 0.01646672 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48387097 0.48387097 0.48387097 1.0 0.46774194 0.46774194 0.46774194 1.0 0.45161290 0.45161290 0.45161290 1.0 0.43548387 0.43548387 0.43548387 1.0 0.41935484 0.41935484 0.41935484 1.0 0.40322581 0.40322581 0.40322581 1.0 0.38709677 0.38709677 0.38709677 1.0 0.37096774 0.37096774 0.37096774 1.0 0.35483871 0.35483871 0.35483871 1.0 0.33870968 0.33870968 0.33870968 1.0 0.32258065 0.32258065 0.32258065 1.0 0.30645161 0.30645161 0.30645161 1.0 0.29032258 0.29032258 0.29032258 1.0 0.27419355 0.27419355 0.27419355 1.0 0.25806452 0.25806452 0.25806452 1.0 0.24193548 0.24193548 0.24193548 1.0 0.22580645 0.22580645 0.22580645 1.0 0.20967742 0.20967742 0.20967742 1.0 0.19354839 0.19354839 0.19354839 1.0 0.17741935 0.17741935 0.17741935 1.0 0.16129032 0.16129032 0.16129032 1.0 0.14516129 0.14516129 0.14516129 1.0 0.12903226 0.12903226 0.12903226 1.0 0.11290323 0.11290323 0.11290323 1.0 0.09677419 0.09677419 0.09677419 1.0 0.08064516 0.08064516 0.08064516 1.0 0.06451613 0.06451613 0.06451613 1.0 0.04838710 0.04838710 0.04838710 1.0 0.03225806 0.03225806 0.03225806 1.0 0.01612903 0.01612903 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0