! Pwscf input file created with pymatgen.py ! Compound: AlAsO4 &control calculation = 'bands' prefix = 'AlAsO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0682041426479039 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4786645474521656 celldm(5) = -0.4786645474521656 celldm(6) = -0.0426709050956685 nat = 6 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 353 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01086957 1.0 0.00000000 -0.00000000 0.02173913 1.0 0.00000000 -0.00000000 0.03260870 1.0 0.00000000 -0.00000000 0.04347826 1.0 -0.00000000 0.00000000 0.05434783 1.0 0.00000000 -0.00000000 0.06521739 1.0 0.00000000 -0.00000000 0.07608696 1.0 0.00000000 -0.00000000 0.08695652 1.0 0.00000000 -0.00000000 0.09782609 1.0 -0.00000000 0.00000000 0.10869565 1.0 0.00000000 -0.00000000 0.11956522 1.0 0.00000000 -0.00000000 0.13043478 1.0 0.00000000 -0.00000000 0.14130435 1.0 0.00000000 -0.00000000 0.15217391 1.0 0.00000000 -0.00000000 0.16304348 1.0 0.00000000 -0.00000000 0.17391304 1.0 0.00000000 -0.00000000 0.18478261 1.0 0.00000000 -0.00000000 0.19565217 1.0 0.00000000 -0.00000000 0.20652174 1.0 -0.00000000 0.00000000 0.21739130 1.0 -0.00000000 0.00000000 0.22826087 1.0 0.00000000 -0.00000000 0.23913043 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.26086957 1.0 0.00000000 -0.00000000 0.27173913 1.0 0.00000000 -0.00000000 0.28260870 1.0 0.00000000 -0.00000000 0.29347826 1.0 0.00000000 -0.00000000 0.30434783 1.0 0.00000000 -0.00000000 0.31521739 1.0 0.00000000 -0.00000000 0.32608696 1.0 0.00000000 -0.00000000 0.33695652 1.0 0.00000000 -0.00000000 0.34782609 1.0 0.00000000 -0.00000000 0.35869565 1.0 0.00000000 -0.00000000 0.36956522 1.0 0.00000000 -0.00000000 0.38043478 1.0 0.00000000 -0.00000000 0.39130435 1.0 0.00000000 -0.00000000 0.40217391 1.0 0.00000000 -0.00000000 0.41304348 1.0 0.00000000 -0.00000000 0.42391304 1.0 -0.00000000 0.00000000 0.43478261 1.0 0.00000000 -0.00000000 0.44565217 1.0 -0.00000000 0.00000000 0.45652174 1.0 0.00000000 -0.00000000 0.46739130 1.0 0.00000000 -0.00000000 0.47826087 1.0 0.00000000 -0.00000000 0.48913043 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01089146 0.01089146 0.50000000 1.0 -0.02178291 0.02178291 0.50000000 1.0 -0.03267437 0.03267437 0.50000000 1.0 -0.04356583 0.04356583 0.50000000 1.0 -0.05445729 0.05445729 0.50000000 1.0 -0.06534874 0.06534874 0.50000000 1.0 -0.07624020 0.07624020 0.50000000 1.0 -0.08713166 0.08713166 0.50000000 1.0 -0.09802312 0.09802312 0.50000000 1.0 -0.10891457 0.10891457 0.50000000 1.0 -0.11980603 0.11980603 0.50000000 1.0 -0.13069749 0.13069749 0.50000000 1.0 -0.14158895 0.14158895 0.50000000 1.0 -0.15248040 0.15248040 0.50000000 1.0 -0.16337186 0.16337186 0.50000000 1.0 -0.17426332 0.17426332 0.50000000 1.0 -0.18515478 0.18515478 0.50000000 1.0 -0.19604623 0.19604623 0.50000000 1.0 -0.20693769 0.20693769 0.50000000 1.0 -0.21782915 0.21782915 0.50000000 1.0 -0.22872061 0.22872061 0.50000000 1.0 -0.23961206 0.23961206 0.50000000 1.0 -0.25050352 0.25050352 0.50000000 1.0 -0.26139498 0.26139498 0.50000000 1.0 -0.27228643 0.27228643 0.50000000 1.0 -0.27228643 0.27228643 0.50000000 1.0 -0.27987689 0.27987689 0.49240955 1.0 -0.28746734 0.28746734 0.48481910 1.0 -0.29505779 0.29505779 0.47722864 1.0 -0.30264824 0.30264824 0.46963819 1.0 -0.31023870 0.31023870 0.46204774 1.0 -0.31782915 0.31782915 0.45445729 1.0 -0.32541960 0.32541960 0.44686683 1.0 -0.33301005 0.33301005 0.43927638 1.0 -0.34060050 0.34060050 0.43168593 1.0 -0.34819096 0.34819096 0.42409548 1.0 -0.35578141 0.35578141 0.41650503 1.0 -0.36337186 0.36337186 0.40891457 1.0 -0.37096231 0.37096231 0.40132412 1.0 -0.37855277 0.37855277 0.39373367 1.0 -0.38614322 0.38614322 0.38614322 1.0 -0.38614322 0.38614322 0.38614322 1.0 -0.37842035 0.37842035 0.37842035 1.0 -0.37069749 0.37069749 0.37069749 1.0 -0.36297462 0.36297462 0.36297462 1.0 -0.35525176 0.35525176 0.35525176 1.0 -0.34752890 0.34752890 0.34752890 1.0 -0.33980603 0.33980603 0.33980603 1.0 -0.33208317 0.33208317 0.33208317 1.0 -0.32436030 0.32436030 0.32436030 1.0 -0.31663744 0.31663744 0.31663744 1.0 -0.30891457 0.30891457 0.30891457 1.0 -0.30119171 0.30119171 0.30119171 1.0 -0.29346885 0.29346885 0.29346885 1.0 -0.28574598 0.28574598 0.28574598 1.0 -0.27802312 0.27802312 0.27802312 1.0 -0.27030025 0.27030025 0.27030025 1.0 -0.26257739 0.26257739 0.26257739 1.0 -0.25485452 0.25485452 0.25485452 1.0 -0.24713166 0.24713166 0.24713166 1.0 -0.23940879 0.23940879 0.23940879 1.0 -0.23168593 0.23168593 0.23168593 1.0 -0.22396307 0.22396307 0.22396307 1.0 -0.21624020 0.21624020 0.21624020 1.0 -0.20851734 0.20851734 0.20851734 1.0 -0.20079447 0.20079447 0.20079447 1.0 -0.19307161 0.19307161 0.19307161 1.0 -0.18534874 0.18534874 0.18534874 1.0 -0.17762588 0.17762588 0.17762588 1.0 -0.16990302 0.16990302 0.16990302 1.0 -0.16218015 0.16218015 0.16218015 1.0 -0.15445729 0.15445729 0.15445729 1.0 -0.14673442 0.14673442 0.14673442 1.0 -0.13901156 0.13901156 0.13901156 1.0 -0.13128869 0.13128869 0.13128869 1.0 -0.12356583 0.12356583 0.12356583 1.0 -0.11584297 0.11584297 0.11584297 1.0 -0.10812010 0.10812010 0.10812010 1.0 -0.10039724 0.10039724 0.10039724 1.0 -0.09267437 0.09267437 0.09267437 1.0 -0.08495151 0.08495151 0.08495151 1.0 -0.07722864 0.07722864 0.07722864 1.0 -0.06950578 0.06950578 0.06950578 1.0 -0.06178291 0.06178291 0.06178291 1.0 -0.05406005 0.05406005 0.05406005 1.0 -0.04633719 0.04633719 0.04633719 1.0 -0.03861432 0.03861432 0.03861432 1.0 -0.03089146 0.03089146 0.03089146 1.0 -0.02316859 0.02316859 0.02316859 1.0 -0.01544573 0.01544573 0.01544573 1.0 -0.00772286 0.00772286 0.00772286 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.01041667 -0.01041667 1.0 0.02083333 0.02083333 -0.02083333 1.0 0.03125000 0.03125000 -0.03125000 1.0 0.04166667 0.04166667 -0.04166667 1.0 0.05208333 0.05208333 -0.05208333 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.07291667 0.07291667 -0.07291667 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.09375000 0.09375000 -0.09375000 1.0 0.10416667 0.10416667 -0.10416667 1.0 0.11458333 0.11458333 -0.11458333 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.13541667 0.13541667 -0.13541667 1.0 0.14583333 0.14583333 -0.14583333 1.0 0.15625000 0.15625000 -0.15625000 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.17708333 0.17708333 -0.17708333 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.19791667 0.19791667 -0.19791667 1.0 0.20833333 0.20833333 -0.20833333 1.0 0.21875000 0.21875000 -0.21875000 1.0 0.22916667 0.22916667 -0.22916667 1.0 0.23958333 0.23958333 -0.23958333 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26041667 0.26041667 -0.26041667 1.0 0.27083333 0.27083333 -0.27083333 1.0 0.28125000 0.28125000 -0.28125000 1.0 0.29166667 0.29166667 -0.29166667 1.0 0.30208333 0.30208333 -0.30208333 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.32291667 0.32291667 -0.32291667 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.34375000 0.34375000 -0.34375000 1.0 0.35416667 0.35416667 -0.35416667 1.0 0.36458333 0.36458333 -0.36458333 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.38541667 0.38541667 -0.38541667 1.0 0.39583333 0.39583333 -0.39583333 1.0 0.40625000 0.40625000 -0.40625000 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.42708333 0.42708333 -0.42708333 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.44791667 0.44791667 -0.44791667 1.0 0.45833333 0.45833333 -0.45833333 1.0 0.46875000 0.46875000 -0.46875000 1.0 0.47916667 0.47916667 -0.47916667 1.0 0.48958333 0.48958333 -0.48958333 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49240955 0.50759045 -0.49240955 1.0 0.48481910 0.51518090 -0.48481910 1.0 0.47722864 0.52277136 -0.47722864 1.0 0.46963819 0.53036181 -0.46963819 1.0 0.46204774 0.53795226 -0.46204774 1.0 0.45445729 0.54554271 -0.45445729 1.0 0.44686683 0.55313317 -0.44686683 1.0 0.43927638 0.56072362 -0.43927638 1.0 0.43168593 0.56831407 -0.43168593 1.0 0.42409548 0.57590452 -0.42409548 1.0 0.41650503 0.58349497 -0.41650503 1.0 0.40891457 0.59108543 -0.40891457 1.0 0.40132412 0.59867588 -0.40132412 1.0 0.39373367 0.60626633 -0.39373367 1.0 0.38614322 0.61385678 -0.38614322 1.0 0.38614322 0.61385678 -0.38614322 1.0 0.37327178 0.61006156 -0.37327178 1.0 0.36040034 0.60626633 -0.36040034 1.0 0.34752890 0.60247110 -0.34752890 1.0 0.33465746 0.59867588 -0.33465746 1.0 0.32178601 0.59488065 -0.32178601 1.0 0.30891457 0.59108543 -0.30891457 1.0 0.29604313 0.58729020 -0.29604313 1.0 0.28317169 0.58349497 -0.28317169 1.0 0.27030025 0.57969975 -0.27030025 1.0 0.25742881 0.57590452 -0.25742881 1.0 0.24455737 0.57210930 -0.24455737 1.0 0.23168593 0.56831407 -0.23168593 1.0 0.21881449 0.56451884 -0.21881449 1.0 0.20594305 0.56072362 -0.20594305 1.0 0.19307161 0.55692839 -0.19307161 1.0 0.18020017 0.55313317 -0.18020017 1.0 0.16732873 0.54933794 -0.16732873 1.0 0.15445729 0.54554271 -0.15445729 1.0 0.14158585 0.54174749 -0.14158585 1.0 0.12871441 0.53795226 -0.12871441 1.0 0.11584297 0.53415703 -0.11584297 1.0 0.10297152 0.53036181 -0.10297152 1.0 0.09010008 0.52656658 -0.09010008 1.0 0.07722864 0.52277136 -0.07722864 1.0 0.06435720 0.51897613 -0.06435720 1.0 0.05148576 0.51518090 -0.05148576 1.0 0.03861432 0.51138568 -0.03861432 1.0 0.02574288 0.50759045 -0.02574288 1.0 0.01287144 0.50379523 -0.01287144 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00757576 0.49242424 0.00757576 1.0 0.01515152 0.48484848 0.01515152 1.0 0.02272727 0.47727273 0.02272727 1.0 0.03030303 0.46969697 0.03030303 1.0 0.03787879 0.46212121 0.03787879 1.0 0.04545455 0.45454545 0.04545455 1.0 0.05303030 0.44696970 0.05303030 1.0 0.06060606 0.43939394 0.06060606 1.0 0.06818182 0.43181818 0.06818182 1.0 0.07575758 0.42424242 0.07575758 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09090909 0.40909091 0.09090909 1.0 0.09848485 0.40151515 0.09848485 1.0 0.10606061 0.39393939 0.10606061 1.0 0.11363636 0.38636364 0.11363636 1.0 0.12121212 0.37878788 0.12121212 1.0 0.12878788 0.37121212 0.12878788 1.0 0.13636364 0.36363636 0.13636364 1.0 0.14393939 0.35606061 0.14393939 1.0 0.15151515 0.34848485 0.15151515 1.0 0.15909091 0.34090909 0.15909091 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17424242 0.32575758 0.17424242 1.0 0.18181818 0.31818182 0.18181818 1.0 0.18939394 0.31060606 0.18939394 1.0 0.19696970 0.30303030 0.19696970 1.0 0.20454545 0.29545455 0.20454545 1.0 0.21212121 0.28787879 0.21212121 1.0 0.21969697 0.28030303 0.21969697 1.0 0.22727273 0.27272727 0.22727273 1.0 0.23484848 0.26515152 0.23484848 1.0 0.24242424 0.25757576 0.24242424 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25714286 0.25714286 0.23507753 1.0 0.26428571 0.26428571 0.22015506 1.0 0.27142857 0.27142857 0.20523259 1.0 0.27857143 0.27857143 0.19031012 1.0 0.28571429 0.28571429 0.17538765 1.0 0.29285714 0.29285714 0.16046518 1.0 0.30000000 0.30000000 0.14554271 1.0 0.30714286 0.30714286 0.13062024 1.0 0.31428571 0.31428571 0.11569777 1.0 0.32142857 0.32142857 0.10077530 1.0 0.32857143 0.32857143 0.08585283 1.0 0.33571429 0.33571429 0.07093037 1.0 0.34285714 0.34285714 0.05600790 1.0 0.35000000 0.35000000 0.04108543 1.0 0.35714286 0.35714286 0.02616296 1.0 0.36428571 0.36428571 0.01124049 1.0 0.37142857 0.37142857 -0.00368198 1.0 0.37857143 0.37857143 -0.01860445 1.0 0.38571429 0.38571429 -0.03352692 1.0 0.39285714 0.39285714 -0.04844939 1.0 0.40000000 0.40000000 -0.06337186 1.0 0.40714286 0.40714286 -0.07829433 1.0 0.41428571 0.41428571 -0.09321680 1.0 0.42142857 0.42142857 -0.10813927 1.0 0.42857143 0.42857143 -0.12306174 1.0 0.43571429 0.43571429 -0.13798421 1.0 0.44285714 0.44285714 -0.15290668 1.0 0.45000000 0.45000000 -0.16782915 1.0 0.45714286 0.45714286 -0.18275162 1.0 0.46428571 0.46428571 -0.19767409 1.0 0.47142857 0.47142857 -0.21259656 1.0 0.47857143 0.47857143 -0.22751903 1.0 0.48571429 0.48571429 -0.24244150 1.0 0.49285714 0.49285714 -0.25736397 1.0 0.50000000 0.50000000 -0.27228643 1.0 0.50000000 0.50000000 -0.27228643 1.0 0.50000000 0.50000000 -0.28312994 1.0 0.50000000 0.50000000 -0.29397344 1.0 0.50000000 0.50000000 -0.30481694 1.0 0.50000000 0.50000000 -0.31566045 1.0 0.50000000 0.50000000 -0.32650395 1.0 0.50000000 0.50000000 -0.33734745 1.0 0.50000000 0.50000000 -0.34819096 1.0 0.50000000 0.50000000 -0.35903446 1.0 0.50000000 0.50000000 -0.36987796 1.0 0.50000000 0.50000000 -0.38072147 1.0 0.50000000 0.50000000 -0.39156497 1.0 0.50000000 0.50000000 -0.40240847 1.0 0.50000000 0.50000000 -0.41325198 1.0 0.50000000 0.50000000 -0.42409548 1.0 0.50000000 0.50000000 -0.43493898 1.0 0.50000000 0.50000000 -0.44578248 1.0 0.50000000 0.50000000 -0.45662599 1.0 0.50000000 0.50000000 -0.46746949 1.0 0.50000000 0.50000000 -0.47831299 1.0 0.50000000 0.50000000 -0.48915650 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01041667 0.01041667 0.48958333 1.0 0.02083333 0.02083333 0.47916667 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04166667 0.04166667 0.45833333 1.0 0.05208333 0.05208333 0.44791667 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07291667 0.07291667 0.42708333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10416667 0.10416667 0.39583333 1.0 0.11458333 0.11458333 0.38541667 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13541667 0.13541667 0.36458333 1.0 0.14583333 0.14583333 0.35416667 1.0 0.15625000 0.15625000 0.34375000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17708333 0.17708333 0.32291667 1.0 0.18750000 0.18750000 0.31250000 1.0 0.19791667 0.19791667 0.30208333 1.0 0.20833333 0.20833333 0.29166667 1.0 0.21875000 0.21875000 0.28125000 1.0 0.22916667 0.22916667 0.27083333 1.0 0.23958333 0.23958333 0.26041667 1.0 0.25000000 0.25000000 0.25000000 1.0