! Pwscf input file created with ciftopw.py ! Compound: SrN2 &control calculation = 'bands' prefix = 'SrN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8259747802878357 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5778260657425771 celldm(5) = -0.5778260657425771 celldm(6) = 0.1556521314851542 nat = 3 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-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 421 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00847458 1.0 0.00000000 -0.00000000 0.01694915 1.0 0.00000000 -0.00000000 0.02542373 1.0 0.00000000 -0.00000000 0.03389831 1.0 0.00000000 -0.00000000 0.04237288 1.0 0.00000000 -0.00000000 0.05084746 1.0 0.00000000 -0.00000000 0.05932203 1.0 0.00000000 -0.00000000 0.06779661 1.0 0.00000000 -0.00000000 0.07627119 1.0 0.00000000 -0.00000000 0.08474576 1.0 0.00000000 -0.00000000 0.09322034 1.0 0.00000000 -0.00000000 0.10169492 1.0 0.00000000 -0.00000000 0.11016949 1.0 0.00000000 -0.00000000 0.11864407 1.0 0.00000000 -0.00000000 0.12711864 1.0 0.00000000 -0.00000000 0.13559322 1.0 0.00000000 -0.00000000 0.14406780 1.0 0.00000000 -0.00000000 0.15254237 1.0 0.00000000 -0.00000000 0.16101695 1.0 0.00000000 -0.00000000 0.16949153 1.0 0.00000000 -0.00000000 0.17796610 1.0 0.00000000 -0.00000000 0.18644068 1.0 0.00000000 -0.00000000 0.19491525 1.0 0.00000000 -0.00000000 0.20338983 1.0 0.00000000 -0.00000000 0.21186441 1.0 0.00000000 -0.00000000 0.22033898 1.0 0.00000000 -0.00000000 0.22881356 1.0 0.00000000 -0.00000000 0.23728814 1.0 0.00000000 -0.00000000 0.24576271 1.0 0.00000000 -0.00000000 0.25423729 1.0 0.00000000 -0.00000000 0.26271186 1.0 0.00000000 -0.00000000 0.27118644 1.0 0.00000000 -0.00000000 0.27966102 1.0 0.00000000 -0.00000000 0.28813559 1.0 0.00000000 -0.00000000 0.29661017 1.0 0.00000000 -0.00000000 0.30508475 1.0 0.00000000 -0.00000000 0.31355932 1.0 0.00000000 -0.00000000 0.32203390 1.0 0.00000000 -0.00000000 0.33050847 1.0 0.00000000 -0.00000000 0.33898305 1.0 0.00000000 -0.00000000 0.34745763 1.0 0.00000000 -0.00000000 0.35593220 1.0 0.00000000 -0.00000000 0.36440678 1.0 0.00000000 -0.00000000 0.37288136 1.0 0.00000000 -0.00000000 0.38135593 1.0 0.00000000 -0.00000000 0.38983051 1.0 0.00000000 -0.00000000 0.39830508 1.0 0.00000000 -0.00000000 0.40677966 1.0 0.00000000 -0.00000000 0.41525424 1.0 0.00000000 -0.00000000 0.42372881 1.0 0.00000000 -0.00000000 0.43220339 1.0 0.00000000 -0.00000000 0.44067797 1.0 0.00000000 -0.00000000 0.44915254 1.0 0.00000000 -0.00000000 0.45762712 1.0 0.00000000 -0.00000000 0.46610169 1.0 0.00000000 -0.00000000 0.47457627 1.0 0.00000000 -0.00000000 0.48305085 1.0 0.00000000 -0.00000000 0.49152542 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.00830255 0.00830255 0.50000000 1.0 -0.01660510 0.01660510 0.50000000 1.0 -0.02490766 0.02490766 0.50000000 1.0 -0.03321021 0.03321021 0.50000000 1.0 -0.04151276 0.04151276 0.50000000 1.0 -0.04981531 0.04981531 0.50000000 1.0 -0.05811787 0.05811787 0.50000000 1.0 -0.06642042 0.06642042 0.50000000 1.0 -0.07472297 0.07472297 0.50000000 1.0 -0.08302552 0.08302552 0.50000000 1.0 -0.09132807 0.09132807 0.50000000 1.0 -0.09963063 0.09963063 0.50000000 1.0 -0.10793318 0.10793318 0.50000000 1.0 -0.11623573 0.11623573 0.50000000 1.0 -0.12453828 0.12453828 0.50000000 1.0 -0.13284084 0.13284084 0.50000000 1.0 -0.14114339 0.14114339 0.50000000 1.0 -0.14944594 0.14944594 0.50000000 1.0 -0.15774849 0.15774849 0.50000000 1.0 -0.16605104 0.16605104 0.50000000 1.0 -0.17435360 0.17435360 0.50000000 1.0 -0.18265615 0.18265615 0.50000000 1.0 -0.18265615 0.18265615 0.50000000 1.0 -0.18853289 0.18853289 0.49412326 1.0 -0.19440962 0.19440962 0.48824652 1.0 -0.20028636 0.20028636 0.48236979 1.0 -0.20616310 0.20616310 0.47649305 1.0 -0.21203984 0.21203984 0.47061631 1.0 -0.21791658 0.21791658 0.46473957 1.0 -0.22379331 0.22379331 0.45886283 1.0 -0.22967005 0.22967005 0.45298610 1.0 -0.23554679 0.23554679 0.44710936 1.0 -0.24142353 0.24142353 0.44123262 1.0 -0.24730027 0.24730027 0.43535588 1.0 -0.25317700 0.25317700 0.42947914 1.0 -0.25905374 0.25905374 0.42360241 1.0 -0.26493048 0.26493048 0.41772567 1.0 -0.27080722 0.27080722 0.41184893 1.0 -0.27668396 0.27668396 0.40597219 1.0 -0.28256069 0.28256069 0.40009545 1.0 -0.28843743 0.28843743 0.39421872 1.0 -0.29431417 0.29431417 0.38834198 1.0 -0.30019091 0.30019091 0.38246524 1.0 -0.30606765 0.30606765 0.37658850 1.0 -0.31194438 0.31194438 0.37071176 1.0 -0.31782112 0.31782112 0.36483503 1.0 -0.32369786 0.32369786 0.35895829 1.0 -0.32957460 0.32957460 0.35308155 1.0 -0.33545134 0.33545134 0.34720481 1.0 -0.34132807 0.34132807 0.34132807 1.0 -0.34132807 0.34132807 0.34132807 1.0 -0.33533986 0.33533986 0.33533986 1.0 -0.32935165 0.32935165 0.32935165 1.0 -0.32336344 0.32336344 0.32336344 1.0 -0.31737523 0.31737523 0.31737523 1.0 -0.31138702 0.31138702 0.31138702 1.0 -0.30539880 0.30539880 0.30539880 1.0 -0.29941059 0.29941059 0.29941059 1.0 -0.29342238 0.29342238 0.29342238 1.0 -0.28743417 0.28743417 0.28743417 1.0 -0.28144596 0.28144596 0.28144596 1.0 -0.27545774 0.27545774 0.27545774 1.0 -0.26946953 0.26946953 0.26946953 1.0 -0.26348132 0.26348132 0.26348132 1.0 -0.25749311 0.25749311 0.25749311 1.0 -0.25150490 0.25150490 0.25150490 1.0 -0.24551668 0.24551668 0.24551668 1.0 -0.23952847 0.23952847 0.23952847 1.0 -0.23354026 0.23354026 0.23354026 1.0 -0.22755205 0.22755205 0.22755205 1.0 -0.22156384 0.22156384 0.22156384 1.0 -0.21557563 0.21557563 0.21557563 1.0 -0.20958741 0.20958741 0.20958741 1.0 -0.20359920 0.20359920 0.20359920 1.0 -0.19761099 0.19761099 0.19761099 1.0 -0.19162278 0.19162278 0.19162278 1.0 -0.18563457 0.18563457 0.18563457 1.0 -0.17964635 0.17964635 0.17964635 1.0 -0.17365814 0.17365814 0.17365814 1.0 -0.16766993 0.16766993 0.16766993 1.0 -0.16168172 0.16168172 0.16168172 1.0 -0.15569351 0.15569351 0.15569351 1.0 -0.14970530 0.14970530 0.14970530 1.0 -0.14371708 0.14371708 0.14371708 1.0 -0.13772887 0.13772887 0.13772887 1.0 -0.13174066 0.13174066 0.13174066 1.0 -0.12575245 0.12575245 0.12575245 1.0 -0.11976424 0.11976424 0.11976424 1.0 -0.11377602 0.11377602 0.11377602 1.0 -0.10778781 0.10778781 0.10778781 1.0 -0.10179960 0.10179960 0.10179960 1.0 -0.09581139 0.09581139 0.09581139 1.0 -0.08982318 0.08982318 0.08982318 1.0 -0.08383497 0.08383497 0.08383497 1.0 -0.07784675 0.07784675 0.07784675 1.0 -0.07185854 0.07185854 0.07185854 1.0 -0.06587033 0.06587033 0.06587033 1.0 -0.05988212 0.05988212 0.05988212 1.0 -0.05389391 0.05389391 0.05389391 1.0 -0.04790569 0.04790569 0.04790569 1.0 -0.04191748 0.04191748 0.04191748 1.0 -0.03592927 0.03592927 0.03592927 1.0 -0.02994106 0.02994106 0.02994106 1.0 -0.02395285 0.02395285 0.02395285 1.0 -0.01796464 0.01796464 0.01796464 1.0 -0.01197642 0.01197642 0.01197642 1.0 -0.00598821 0.00598821 0.00598821 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.01000000 -0.01000000 1.0 0.02000000 0.02000000 -0.02000000 1.0 0.03000000 0.03000000 -0.03000000 1.0 0.04000000 0.04000000 -0.04000000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.06000000 0.06000000 -0.06000000 1.0 0.07000000 0.07000000 -0.07000000 1.0 0.08000000 0.08000000 -0.08000000 1.0 0.09000000 0.09000000 -0.09000000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.11000000 0.11000000 -0.11000000 1.0 0.12000000 0.12000000 -0.12000000 1.0 0.13000000 0.13000000 -0.13000000 1.0 0.14000000 0.14000000 -0.14000000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.16000000 0.16000000 -0.16000000 1.0 0.17000000 0.17000000 -0.17000000 1.0 0.18000000 0.18000000 -0.18000000 1.0 0.19000000 0.19000000 -0.19000000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.21000000 0.21000000 -0.21000000 1.0 0.22000000 0.22000000 -0.22000000 1.0 0.23000000 0.23000000 -0.23000000 1.0 0.24000000 0.24000000 -0.24000000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26000000 0.26000000 -0.26000000 1.0 0.27000000 0.27000000 -0.27000000 1.0 0.28000000 0.28000000 -0.28000000 1.0 0.29000000 0.29000000 -0.29000000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.31000000 0.31000000 -0.31000000 1.0 0.32000000 0.32000000 -0.32000000 1.0 0.33000000 0.33000000 -0.33000000 1.0 0.34000000 0.34000000 -0.34000000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.36000000 0.36000000 -0.36000000 1.0 0.37000000 0.37000000 -0.37000000 1.0 0.38000000 0.38000000 -0.38000000 1.0 0.39000000 0.39000000 -0.39000000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.41000000 0.41000000 -0.41000000 1.0 0.42000000 0.42000000 -0.42000000 1.0 0.43000000 0.43000000 -0.43000000 1.0 0.44000000 0.44000000 -0.44000000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.46000000 0.46000000 -0.46000000 1.0 0.47000000 0.47000000 -0.47000000 1.0 0.48000000 0.48000000 -0.48000000 1.0 0.49000000 0.49000000 -0.49000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49412326 0.50587674 -0.49412326 1.0 0.48824652 0.51175348 -0.48824652 1.0 0.48236979 0.51763021 -0.48236979 1.0 0.47649305 0.52350695 -0.47649305 1.0 0.47061631 0.52938369 -0.47061631 1.0 0.46473957 0.53526043 -0.46473957 1.0 0.45886283 0.54113717 -0.45886283 1.0 0.45298610 0.54701390 -0.45298610 1.0 0.44710936 0.55289064 -0.44710936 1.0 0.44123262 0.55876738 -0.44123262 1.0 0.43535588 0.56464412 -0.43535588 1.0 0.42947914 0.57052086 -0.42947914 1.0 0.42360241 0.57639759 -0.42360241 1.0 0.41772567 0.58227433 -0.41772567 1.0 0.41184893 0.58815107 -0.41184893 1.0 0.40597219 0.59402781 -0.40597219 1.0 0.40009545 0.59990455 -0.40009545 1.0 0.39421872 0.60578128 -0.39421872 1.0 0.38834198 0.61165802 -0.38834198 1.0 0.38246524 0.61753476 -0.38246524 1.0 0.37658850 0.62341150 -0.37658850 1.0 0.37071176 0.62928824 -0.37071176 1.0 0.36483503 0.63516497 -0.36483503 1.0 0.35895829 0.64104171 -0.35895829 1.0 0.35308155 0.64691845 -0.35308155 1.0 0.34720481 0.65279519 -0.34720481 1.0 0.34132807 0.65867193 -0.34132807 1.0 0.34132807 0.65867193 -0.34132807 1.0 0.32995047 0.65338286 -0.32995047 1.0 0.31857287 0.64809380 -0.31857287 1.0 0.30719527 0.64280473 -0.30719527 1.0 0.29581766 0.63751567 -0.29581766 1.0 0.28444006 0.63222660 -0.28444006 1.0 0.27306246 0.62693754 -0.27306246 1.0 0.26168486 0.62164848 -0.26168486 1.0 0.25030725 0.61635941 -0.25030725 1.0 0.23892965 0.61107035 -0.23892965 1.0 0.22755205 0.60578128 -0.22755205 1.0 0.21617445 0.60049222 -0.21617445 1.0 0.20479684 0.59520316 -0.20479684 1.0 0.19341924 0.58991409 -0.19341924 1.0 0.18204164 0.58462503 -0.18204164 1.0 0.17066404 0.57933596 -0.17066404 1.0 0.15928643 0.57404690 -0.15928643 1.0 0.14790883 0.56875783 -0.14790883 1.0 0.13653123 0.56346877 -0.13653123 1.0 0.12515363 0.55817971 -0.12515363 1.0 0.11377602 0.55289064 -0.11377602 1.0 0.10239842 0.54760158 -0.10239842 1.0 0.09102082 0.54231251 -0.09102082 1.0 0.07964322 0.53702345 -0.07964322 1.0 0.06826561 0.53173439 -0.06826561 1.0 0.05688801 0.52644532 -0.05688801 1.0 0.04551041 0.52115626 -0.04551041 1.0 0.03413281 0.51586719 -0.03413281 1.0 0.02275520 0.51057813 -0.02275520 1.0 0.01137760 0.50528906 -0.01137760 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00595238 0.49404762 0.00595238 1.0 0.01190476 0.48809524 0.01190476 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02380952 0.47619048 0.02380952 1.0 0.02976190 0.47023810 0.02976190 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04166667 0.45833333 0.04166667 1.0 0.04761905 0.45238095 0.04761905 1.0 0.05357143 0.44642857 0.05357143 1.0 0.05952381 0.44047619 0.05952381 1.0 0.06547619 0.43452381 0.06547619 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07738095 0.42261905 0.07738095 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09523810 0.40476190 0.09523810 1.0 0.10119048 0.39880952 0.10119048 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11309524 0.38690476 0.11309524 1.0 0.11904762 0.38095238 0.11904762 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13095238 0.36904762 0.13095238 1.0 0.13690476 0.36309524 0.13690476 1.0 0.14285714 0.35714286 0.14285714 1.0 0.14880952 0.35119048 0.14880952 1.0 0.15476190 0.34523810 0.15476190 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17261905 0.32738095 0.17261905 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18452381 0.31547619 0.18452381 1.0 0.19047619 0.30952381 0.19047619 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20238095 0.29761905 0.20238095 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22023810 0.27976190 0.22023810 1.0 0.22619048 0.27380952 0.22619048 1.0 0.23214286 0.26785714 0.23214286 1.0 0.23809524 0.26190476 0.23809524 1.0 0.24404762 0.25595238 0.24404762 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25757576 0.25757576 0.23688921 1.0 0.26515152 0.26515152 0.22377842 1.0 0.27272727 0.27272727 0.21066762 1.0 0.28030303 0.28030303 0.19755683 1.0 0.28787879 0.28787879 0.18444604 1.0 0.29545455 0.29545455 0.17133525 1.0 0.30303030 0.30303030 0.15822445 1.0 0.31060606 0.31060606 0.14511366 1.0 0.31818182 0.31818182 0.13200287 1.0 0.32575758 0.32575758 0.11889208 1.0 0.33333333 0.33333333 0.10578128 1.0 0.34090909 0.34090909 0.09267049 1.0 0.34848485 0.34848485 0.07955970 1.0 0.35606061 0.35606061 0.06644891 1.0 0.36363636 0.36363636 0.05333811 1.0 0.37121212 0.37121212 0.04022732 1.0 0.37878788 0.37878788 0.02711653 1.0 0.38636364 0.38636364 0.01400574 1.0 0.39393939 0.39393939 0.00089494 1.0 0.40151515 0.40151515 -0.01221585 1.0 0.40909091 0.40909091 -0.02532664 1.0 0.41666667 0.41666667 -0.03843743 1.0 0.42424242 0.42424242 -0.05154822 1.0 0.43181818 0.43181818 -0.06465902 1.0 0.43939394 0.43939394 -0.07776981 1.0 0.44696970 0.44696970 -0.09088060 1.0 0.45454545 0.45454545 -0.10399139 1.0 0.46212121 0.46212121 -0.11710219 1.0 0.46969697 0.46969697 -0.13021298 1.0 0.47727273 0.47727273 -0.14332377 1.0 0.48484848 0.48484848 -0.15643456 1.0 0.49242424 0.49242424 -0.16954536 1.0 0.50000000 0.50000000 -0.18265615 1.0 0.50000000 0.50000000 -0.18265615 1.0 0.50000000 0.50000000 -0.19100730 1.0 0.50000000 0.50000000 -0.19935846 1.0 0.50000000 0.50000000 -0.20770961 1.0 0.50000000 0.50000000 -0.21606076 1.0 0.50000000 0.50000000 -0.22441192 1.0 0.50000000 0.50000000 -0.23276307 1.0 0.50000000 0.50000000 -0.24111423 1.0 0.50000000 0.50000000 -0.24946538 1.0 0.50000000 0.50000000 -0.25781653 1.0 0.50000000 0.50000000 -0.26616769 1.0 0.50000000 0.50000000 -0.27451884 1.0 0.50000000 0.50000000 -0.28287000 1.0 0.50000000 0.50000000 -0.29122115 1.0 0.50000000 0.50000000 -0.29957230 1.0 0.50000000 0.50000000 -0.30792346 1.0 0.50000000 0.50000000 -0.31627461 1.0 0.50000000 0.50000000 -0.32462577 1.0 0.50000000 0.50000000 -0.33297692 1.0 0.50000000 0.50000000 -0.34132807 1.0 0.50000000 0.50000000 -0.34967923 1.0 0.50000000 0.50000000 -0.35803038 1.0 0.50000000 0.50000000 -0.36638154 1.0 0.50000000 0.50000000 -0.37473269 1.0 0.50000000 0.50000000 -0.38308384 1.0 0.50000000 0.50000000 -0.39143500 1.0 0.50000000 0.50000000 -0.39978615 1.0 0.50000000 0.50000000 -0.40813731 1.0 0.50000000 0.50000000 -0.41648846 1.0 0.50000000 0.50000000 -0.42483961 1.0 0.50000000 0.50000000 -0.43319077 1.0 0.50000000 0.50000000 -0.44154192 1.0 0.50000000 0.50000000 -0.44989308 1.0 0.50000000 0.50000000 -0.45824423 1.0 0.50000000 0.50000000 -0.46659538 1.0 0.50000000 0.50000000 -0.47494654 1.0 0.50000000 0.50000000 -0.48329769 1.0 0.50000000 0.50000000 -0.49164885 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01000000 0.01000000 0.49000000 1.0 0.02000000 0.02000000 0.48000000 1.0 0.03000000 0.03000000 0.47000000 1.0 0.04000000 0.04000000 0.46000000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06000000 0.06000000 0.44000000 1.0 0.07000000 0.07000000 0.43000000 1.0 0.08000000 0.08000000 0.42000000 1.0 0.09000000 0.09000000 0.41000000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11000000 0.11000000 0.39000000 1.0 0.12000000 0.12000000 0.38000000 1.0 0.13000000 0.13000000 0.37000000 1.0 0.14000000 0.14000000 0.36000000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16000000 0.16000000 0.34000000 1.0 0.17000000 0.17000000 0.33000000 1.0 0.18000000 0.18000000 0.32000000 1.0 0.19000000 0.19000000 0.31000000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21000000 0.21000000 0.29000000 1.0 0.22000000 0.22000000 0.28000000 1.0 0.23000000 0.23000000 0.27000000 1.0 0.24000000 0.24000000 0.26000000 1.0 0.25000000 0.25000000 0.25000000 1.0