! Pwscf input file created with ciftopw.py ! Compound: CNCl &control calculation = 'bands' prefix = 'CNCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1960854058811083 celldm(2) = 1.0000000000000000 celldm(3) = 1.0184704535413169 celldm(4) = 0.4302083039922938 celldm(5) = 0.4302083039922938 celldm(6) = 0.4996332541218352 nat = 18 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 Cl 35.4530 Cl.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 226 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.05357143 0.05357143 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08928571 0.08928571 0.00000000 1.0 0.10714286 0.10714286 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.16071429 0.16071429 0.00000000 1.0 0.17857143 0.17857143 0.00000000 1.0 0.19642857 0.19642857 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.23214286 0.23214286 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26785714 0.26785714 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.30357143 0.30357143 0.00000000 1.0 0.32142857 0.32142857 0.00000000 1.0 0.33928571 0.33928571 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.39285714 0.39285714 0.00000000 1.0 0.41071429 0.41071429 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.44642857 0.44642857 0.00000000 1.0 0.46428571 0.46428571 0.00000000 1.0 0.48214286 0.48214286 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50971307 0.50971307 0.02299462 1.0 0.51942615 0.51942615 0.04598924 1.0 0.52913922 0.52913922 0.06898387 1.0 0.53885229 0.53885229 0.09197849 1.0 0.54856536 0.54856536 0.11497311 1.0 0.55827844 0.55827844 0.13796773 1.0 0.56799151 0.56799151 0.16096236 1.0 0.57770458 0.57770458 0.18395698 1.0 0.58741765 0.58741765 0.20695160 1.0 0.59713073 0.59713073 0.22994622 1.0 0.60684380 0.60684380 0.25294085 1.0 0.61655687 0.61655687 0.27593547 1.0 0.61655687 0.61655687 0.27593547 1.0 0.60878641 0.60878641 0.29087310 1.0 0.60101596 0.60101596 0.30581074 1.0 0.59324550 0.59324550 0.32074837 1.0 0.58547504 0.58547504 0.33568601 1.0 0.57770458 0.57770458 0.35062365 1.0 0.56993412 0.56993412 0.36556128 1.0 0.56216366 0.56216366 0.38049892 1.0 0.55439321 0.55439321 0.39543655 1.0 0.54662275 0.54662275 0.41037419 1.0 0.53885229 0.53885229 0.42531182 1.0 0.53108183 0.53108183 0.44024946 1.0 0.52331137 0.52331137 0.45518709 1.0 0.51554092 0.51554092 0.47012473 1.0 0.50777046 0.50777046 0.48506236 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51164063 0.48835937 0.50000000 1.0 0.52328127 0.47671873 0.50000000 1.0 0.53492190 0.46507810 0.50000000 1.0 0.54656253 0.45343747 0.50000000 1.0 0.55820317 0.44179683 0.50000000 1.0 0.56984380 0.43015620 0.50000000 1.0 0.58148443 0.41851557 0.50000000 1.0 0.59312507 0.40687493 0.50000000 1.0 0.60476570 0.39523430 0.50000000 1.0 0.61640633 0.38359367 0.50000000 1.0 0.62804697 0.37195303 0.50000000 1.0 0.63968760 0.36031240 0.50000000 1.0 0.65132823 0.34867177 0.50000000 1.0 0.66296887 0.33703113 0.50000000 1.0 0.67460950 0.32539050 0.50000000 1.0 0.68625013 0.31374987 0.50000000 1.0 0.69789077 0.30210923 0.50000000 1.0 0.70953140 0.29046860 0.50000000 1.0 0.72117203 0.27882797 0.50000000 1.0 0.73281267 0.26718733 0.50000000 1.0 0.26718733 -0.26718733 0.50000000 1.0 0.25557049 -0.25557049 0.50000000 1.0 0.24395365 -0.24395365 0.50000000 1.0 0.23233681 -0.23233681 0.50000000 1.0 0.22071997 -0.22071997 0.50000000 1.0 0.20910313 -0.20910313 0.50000000 1.0 0.19748629 -0.19748629 0.50000000 1.0 0.18586945 -0.18586945 0.50000000 1.0 0.17425261 -0.17425261 0.50000000 1.0 0.16263577 -0.16263577 0.50000000 1.0 0.15101893 -0.15101893 0.50000000 1.0 0.13940209 -0.13940209 0.50000000 1.0 0.12778525 -0.12778525 0.50000000 1.0 0.11616841 -0.11616841 0.50000000 1.0 0.10455157 -0.10455157 0.50000000 1.0 0.09293472 -0.09293472 0.50000000 1.0 0.08131788 -0.08131788 0.50000000 1.0 0.06970104 -0.06970104 0.50000000 1.0 0.05808420 -0.05808420 0.50000000 1.0 0.04646736 -0.04646736 0.50000000 1.0 0.03485052 -0.03485052 0.50000000 1.0 0.02323368 -0.02323368 0.50000000 1.0 0.01161684 -0.01161684 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02018122 0.02018122 0.51179287 1.0 0.04036243 0.04036243 0.52358574 1.0 0.06054365 0.06054365 0.53537861 1.0 0.08072487 0.08072487 0.54717148 1.0 0.10090609 0.10090609 0.55896435 1.0 0.12108730 0.12108730 0.57075722 1.0 0.14126852 0.14126852 0.58255009 1.0 0.16144974 0.16144974 0.59434296 1.0 0.18163096 0.18163096 0.60613583 1.0 0.20181217 0.20181217 0.61792870 1.0 0.22199339 0.22199339 0.62972157 1.0 0.24217461 0.24217461 0.64151444 1.0 0.26235582 0.26235582 0.65330731 1.0 0.28253704 0.28253704 0.66510018 1.0 0.30271826 0.30271826 0.67689305 1.0 0.32289948 0.32289948 0.68868592 1.0 0.34308069 0.34308069 0.70047879 1.0 0.36326191 0.36326191 0.71227166 1.0 0.38344313 0.38344313 0.72406453 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51160399 0.48839601 0.00000000 1.0 0.52320799 0.47679201 0.00000000 1.0 0.53481198 0.46518802 0.00000000 1.0 0.54641598 0.45358402 0.00000000 1.0 0.55801997 0.44198003 0.00000000 1.0 0.56962396 0.43037604 0.00000000 1.0 0.58122796 0.41877204 0.00000000 1.0 0.59283195 0.40716805 0.00000000 1.0 0.60443594 0.39556406 0.00000000 1.0 0.61603994 0.38396006 0.00000000 1.0 0.62764393 0.37235607 0.00000000 1.0 0.63924793 0.36075207 0.00000000 1.0 0.36075207 -0.36075207 -0.00000000 1.0 0.34911491 -0.34911491 -0.00000000 1.0 0.33747775 -0.33747775 -0.00000000 1.0 0.32584058 -0.32584058 -0.00000000 1.0 0.31420342 -0.31420342 -0.00000000 1.0 0.30256626 -0.30256626 -0.00000000 1.0 0.29092909 -0.29092909 -0.00000000 1.0 0.27929193 -0.27929193 -0.00000000 1.0 0.26765476 -0.26765476 -0.00000000 1.0 0.25601760 -0.25601760 -0.00000000 1.0 0.24438044 -0.24438044 -0.00000000 1.0 0.23274327 -0.23274327 -0.00000000 1.0 0.22110611 -0.22110611 -0.00000000 1.0 0.20946895 -0.20946895 -0.00000000 1.0 0.19783178 -0.19783178 -0.00000000 1.0 0.18619462 -0.18619462 -0.00000000 1.0 0.17455746 -0.17455746 -0.00000000 1.0 0.16292029 -0.16292029 -0.00000000 1.0 0.15128313 -0.15128313 -0.00000000 1.0 0.13964596 -0.13964596 -0.00000000 1.0 0.12800880 -0.12800880 -0.00000000 1.0 0.11637164 -0.11637164 -0.00000000 1.0 0.10473447 -0.10473447 -0.00000000 1.0 0.09309731 -0.09309731 -0.00000000 1.0 0.08146015 -0.08146015 -0.00000000 1.0 0.06982298 -0.06982298 -0.00000000 1.0 0.05818582 -0.05818582 -0.00000000 1.0 0.04654865 -0.04654865 -0.00000000 1.0 0.03491149 -0.03491149 -0.00000000 1.0 0.02327433 -0.02327433 -0.00000000 1.0 0.01163716 -0.01163716 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.00000000 -0.00000000 1.0 0.03846154 0.00000000 -0.00000000 1.0 0.05769231 0.00000000 -0.00000000 1.0 0.07692308 0.00000000 -0.00000000 1.0 0.09615385 0.00000000 -0.00000000 1.0 0.11538462 0.00000000 -0.00000000 1.0 0.13461538 0.00000000 -0.00000000 1.0 0.15384615 0.00000000 -0.00000000 1.0 0.17307692 0.00000000 0.00000000 1.0 0.19230769 0.00000000 -0.00000000 1.0 0.21153846 0.00000000 0.00000000 1.0 0.23076923 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26923077 0.00000000 -0.00000000 1.0 0.28846154 0.00000000 0.00000000 1.0 0.30769231 0.00000000 -0.00000000 1.0 0.32692308 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.36538462 0.00000000 0.00000000 1.0 0.38461538 0.00000000 -0.00000000 1.0 0.40384615 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.44230769 0.00000000 0.00000000 1.0 0.46153846 0.00000000 -0.00000000 1.0 0.48076923 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48333333 0.00000000 0.48333333 1.0 0.46666667 0.00000000 0.46666667 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43333333 0.00000000 0.43333333 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38333333 0.00000000 0.38333333 1.0 0.36666667 0.00000000 0.36666667 1.0 0.35000000 0.00000000 0.35000000 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31666667 0.00000000 0.31666667 1.0 0.30000000 -0.00000000 0.30000000 1.0 0.28333333 0.00000000 0.28333333 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23333333 0.00000000 0.23333333 1.0 0.21666667 0.00000000 0.21666667 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18333333 0.00000000 0.18333333 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15000000 0.00000000 0.15000000 1.0 0.13333333 0.00000000 0.13333333 1.0 0.11666667 -0.00000000 0.11666667 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.06666667 0.00000000 0.06666667 1.0 0.05000000 0.00000000 0.05000000 1.0 0.03333333 0.00000000 0.03333333 1.0 0.01666667 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0