! Pwscf input file created with ciftopw.py ! Compound: LiAsO3 &control calculation = 'bands' prefix = 'LiAsO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3748594194355466 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.6165293296139841 celldm(5) = 0.6165293296139841 celldm(6) = 0.6165293296139839 nat = 10 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 286 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.08750000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11250000 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13750000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16250000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21250000 0.00000000 -0.00000000 1.0 0.22500000 0.00000000 0.00000000 1.0 0.23750000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26250000 0.00000000 -0.00000000 1.0 0.27500000 0.00000000 0.00000000 1.0 0.28750000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.33750000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36250000 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38750000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41250000 0.00000000 0.00000000 1.0 0.42500000 0.00000000 -0.00000000 1.0 0.43750000 0.00000000 -0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46250000 0.00000000 0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.48750000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00746360 -0.00746360 1.0 0.50000000 0.01492721 -0.01492721 1.0 0.50000000 0.02239081 -0.02239081 1.0 0.50000000 0.02985442 -0.02985442 1.0 0.50000000 0.03731802 -0.03731802 1.0 0.50000000 0.04478163 -0.04478163 1.0 0.50000000 0.05224523 -0.05224523 1.0 0.50000000 0.05970884 -0.05970884 1.0 0.50000000 0.06717244 -0.06717244 1.0 0.50000000 0.07463605 -0.07463605 1.0 0.50000000 0.08209965 -0.08209965 1.0 0.50000000 0.08956325 -0.08956325 1.0 0.50000000 0.09702686 -0.09702686 1.0 0.50000000 0.10449046 -0.10449046 1.0 0.50000000 0.11195407 -0.11195407 1.0 0.50000000 0.11941767 -0.11941767 1.0 0.50000000 0.12688128 -0.12688128 1.0 0.50000000 0.13434488 -0.13434488 1.0 0.50000000 0.14180849 -0.14180849 1.0 0.50000000 0.14927209 -0.14927209 1.0 0.50000000 0.15673569 -0.15673569 1.0 0.50000000 0.16419930 -0.16419930 1.0 0.50000000 0.17166290 -0.17166290 1.0 0.50000000 0.17912651 -0.17912651 1.0 0.50000000 0.18659011 -0.18659011 1.0 0.50000000 0.19405372 -0.19405372 1.0 0.50000000 0.20151732 -0.20151732 1.0 0.50000000 0.20898093 -0.20898093 1.0 0.50000000 0.21644453 -0.21644453 1.0 0.50000000 0.22390814 -0.22390814 1.0 0.77609186 0.50000000 0.22390814 1.0 0.76862992 0.50000000 0.23137008 1.0 0.76116798 0.50000000 0.23883202 1.0 0.75370604 0.50000000 0.24629396 1.0 0.74624410 0.50000000 0.25375590 1.0 0.73878215 0.50000000 0.26121785 1.0 0.73132021 0.50000000 0.26867979 1.0 0.72385827 0.50000000 0.27614173 1.0 0.71639633 0.50000000 0.28360367 1.0 0.70893438 0.50000000 0.29106562 1.0 0.70147244 0.50000000 0.29852756 1.0 0.69401050 0.50000000 0.30598950 1.0 0.68654856 0.50000000 0.31345144 1.0 0.67908662 0.50000000 0.32091338 1.0 0.67162467 0.50000000 0.32837533 1.0 0.66416273 0.50000000 0.33583727 1.0 0.65670079 0.50000000 0.34329921 1.0 0.64923885 0.50000000 0.35076115 1.0 0.64177690 0.50000000 0.35822310 1.0 0.63431496 0.50000000 0.36568504 1.0 0.62685302 0.50000000 0.37314698 1.0 0.61939108 0.50000000 0.38060892 1.0 0.61192913 0.50000000 0.38807087 1.0 0.60446719 0.50000000 0.39553281 1.0 0.59700525 0.50000000 0.40299475 1.0 0.58954331 0.50000000 0.41045669 1.0 0.58208137 0.50000000 0.41791863 1.0 0.57461942 0.50000000 0.42538058 1.0 0.56715748 0.50000000 0.43284252 1.0 0.55969554 0.50000000 0.44030446 1.0 0.55223360 0.50000000 0.44776640 1.0 0.54477165 0.50000000 0.45522835 1.0 0.53730971 0.50000000 0.46269029 1.0 0.52984777 0.50000000 0.47015223 1.0 0.52238583 0.50000000 0.47761417 1.0 0.51492388 0.50000000 0.48507612 1.0 0.50746194 0.50000000 0.49253806 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48529412 0.48529412 0.48529412 1.0 0.47058824 0.47058824 0.47058824 1.0 0.45588235 0.45588235 0.45588235 1.0 0.44117647 0.44117647 0.44117647 1.0 0.42647059 0.42647059 0.42647059 1.0 0.41176471 0.41176471 0.41176471 1.0 0.39705882 0.39705882 0.39705882 1.0 0.38235294 0.38235294 0.38235294 1.0 0.36764706 0.36764706 0.36764706 1.0 0.35294118 0.35294118 0.35294118 1.0 0.33823529 0.33823529 0.33823529 1.0 0.32352941 0.32352941 0.32352941 1.0 0.30882353 0.30882353 0.30882353 1.0 0.29411765 0.29411765 0.29411765 1.0 0.27941176 0.27941176 0.27941176 1.0 0.26470588 0.26470588 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23529412 0.23529412 0.23529412 1.0 0.22058824 0.22058824 0.22058824 1.0 0.20588235 0.20588235 0.20588235 1.0 0.19117647 0.19117647 0.19117647 1.0 0.17647059 0.17647059 0.17647059 1.0 0.16176471 0.16176471 0.16176471 1.0 0.14705882 0.14705882 0.14705882 1.0 0.13235294 0.13235294 0.13235294 1.0 0.11764706 0.11764706 0.11764706 1.0 0.10294118 0.10294118 0.10294118 1.0 0.08823529 0.08823529 0.08823529 1.0 0.07352941 0.07352941 0.07352941 1.0 0.05882353 0.05882353 0.05882353 1.0 0.04411765 0.04411765 0.04411765 1.0 0.02941176 0.02941176 0.02941176 1.0 0.01470588 0.01470588 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00754071 -0.00000000 -0.00754071 1.0 0.01508142 -0.00000000 -0.01508142 1.0 0.02262213 0.00000000 -0.02262213 1.0 0.03016284 -0.00000000 -0.03016284 1.0 0.03770355 0.00000000 -0.03770355 1.0 0.04524426 0.00000000 -0.04524426 1.0 0.05278497 0.00000000 -0.05278497 1.0 0.06032568 -0.00000000 -0.06032568 1.0 0.06786639 0.00000000 -0.06786639 1.0 0.07540710 0.00000000 -0.07540710 1.0 0.08294781 -0.00000000 -0.08294781 1.0 0.09048852 0.00000000 -0.09048852 1.0 0.09802923 0.00000000 -0.09802923 1.0 0.10556994 0.00000000 -0.10556994 1.0 0.11311065 0.00000000 -0.11311065 1.0 0.12065136 -0.00000000 -0.12065136 1.0 0.12819207 0.00000000 -0.12819207 1.0 0.13573278 0.00000000 -0.13573278 1.0 0.14327349 0.00000000 -0.14327349 1.0 0.15081419 0.00000000 -0.15081419 1.0 0.15835490 0.00000000 -0.15835490 1.0 0.16589561 -0.00000000 -0.16589561 1.0 0.17343632 0.00000000 -0.17343632 1.0 0.18097703 0.00000000 -0.18097703 1.0 0.18851774 0.00000000 -0.18851774 1.0 0.19605845 0.00000000 -0.19605845 1.0 0.20359916 -0.00000000 -0.20359916 1.0 0.21113987 0.00000000 -0.21113987 1.0 0.21868058 0.00000000 -0.21868058 1.0 0.22622129 0.00000000 -0.22622129 1.0 0.23376200 -0.00000000 -0.23376200 1.0 0.24130271 -0.00000000 -0.24130271 1.0 0.24884342 0.00000000 -0.24884342 1.0 0.25638413 0.00000000 -0.25638413 1.0 0.26392484 0.00000000 -0.26392484 1.0 0.27146555 0.00000000 -0.27146555 1.0 0.27900626 0.00000000 -0.27900626 1.0 0.28654697 0.00000000 -0.28654697 1.0 0.29408768 0.00000000 -0.29408768 1.0 0.30162839 0.00000000 -0.30162839 1.0 0.30916910 0.00000000 -0.30916910 1.0 0.31670981 0.00000000 -0.31670981 1.0 0.32425052 0.00000000 -0.32425052 1.0 0.33179123 -0.00000000 -0.33179123 1.0 0.33933194 0.00000000 -0.33933194 1.0 0.34687265 0.00000000 -0.34687265 1.0 0.35441336 0.00000000 -0.35441336 1.0 0.36195407 0.00000000 -0.36195407 1.0 0.63804593 0.36195407 0.00000000 1.0 0.63078036 0.36921964 0.00000000 1.0 0.62351478 0.37648522 0.00000000 1.0 0.61624921 0.38375079 0.00000000 1.0 0.60898363 0.39101637 0.00000000 1.0 0.60171806 0.39828194 0.00000000 1.0 0.59445248 0.40554752 0.00000000 1.0 0.58718690 0.41281310 0.00000000 1.0 0.57992133 0.42007867 0.00000000 1.0 0.57265575 0.42734425 0.00000000 1.0 0.56539018 0.43460982 0.00000000 1.0 0.55812460 0.44187540 0.00000000 1.0 0.55085903 0.44914097 0.00000000 1.0 0.54359345 0.45640655 0.00000000 1.0 0.53632788 0.46367212 0.00000000 1.0 0.52906230 0.47093770 0.00000000 1.0 0.52179673 0.47820327 0.00000000 1.0 0.51453115 0.48546885 0.00000000 1.0 0.50726558 0.49273442 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51061892 0.51061892 0.01722370 1.0 0.52123784 0.52123784 0.03444741 1.0 0.53185675 0.53185675 0.05167111 1.0 0.54247567 0.54247567 0.06889481 1.0 0.55309459 0.55309459 0.08611851 1.0 0.56371351 0.56371351 0.10334222 1.0 0.57433243 0.57433243 0.12056592 1.0 0.58495134 0.58495134 0.13778962 1.0 0.59557026 0.59557026 0.15501332 1.0 0.60618918 0.60618918 0.17223703 1.0 0.61680810 0.61680810 0.18946073 1.0 0.62742701 0.62742701 0.20668443 1.0 0.63804593 0.63804593 0.22390814 1.0 0.63804593 0.63804593 0.22390814 1.0 0.63373200 0.63373200 0.23253601 1.0 0.62941806 0.62941806 0.24116388 1.0 0.62510413 0.62510413 0.24979175 1.0 0.62079019 0.62079019 0.25841962 1.0 0.61647626 0.61647626 0.26704749 1.0 0.61216232 0.61216232 0.27567536 1.0 0.60784838 0.60784838 0.28430323 1.0 0.60353445 0.60353445 0.29293110 1.0 0.59922051 0.59922051 0.30155897 1.0 0.59490658 0.59490658 0.31018684 1.0 0.59059264 0.59059264 0.31881471 1.0 0.58627871 0.58627871 0.32744258 1.0 0.58196477 0.58196477 0.33607046 1.0 0.57765084 0.57765084 0.34469833 1.0 0.57333690 0.57333690 0.35332620 1.0 0.56902297 0.56902297 0.36195407 1.0 0.56470903 0.56470903 0.37058194 1.0 0.56039510 0.56039510 0.37920981 1.0 0.55608116 0.55608116 0.38783768 1.0 0.55176722 0.55176722 0.39646555 1.0 0.54745329 0.54745329 0.40509342 1.0 0.54313935 0.54313935 0.41372129 1.0 0.53882542 0.53882542 0.42234916 1.0 0.53451148 0.53451148 0.43097703 1.0 0.53019755 0.53019755 0.43960490 1.0 0.52588361 0.52588361 0.44823278 1.0 0.52156968 0.52156968 0.45686065 1.0 0.51725574 0.51725574 0.46548852 1.0 0.51294181 0.51294181 0.47411639 1.0 0.50862787 0.50862787 0.48274426 1.0 0.50431394 0.50431394 0.49137213 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51150383 0.01508142 0.01508142 1.0 0.52300766 0.03016284 0.03016284 1.0 0.53451148 0.04524426 0.04524426 1.0 0.54601531 0.06032568 0.06032568 1.0 0.55751914 0.07540710 0.07540710 1.0 0.56902297 0.09048852 0.09048852 1.0 0.58052679 0.10556994 0.10556994 1.0 0.59203062 0.12065136 0.12065136 1.0 0.60353445 0.13573278 0.13573278 1.0 0.61503828 0.15081419 0.15081419 1.0 0.62654210 0.16589561 0.16589561 1.0 0.63804593 0.18097703 0.18097703 1.0 0.64954976 0.19605845 0.19605845 1.0 0.66105359 0.21113987 0.21113987 1.0 0.67255742 0.22622129 0.22622129 1.0 0.68406124 0.24130271 0.24130271 1.0 0.69556507 0.25638413 0.25638413 1.0 0.70706890 0.27146555 0.27146555 1.0 0.71857273 0.28654697 0.28654697 1.0 0.73007655 0.30162839 0.30162839 1.0 0.74158038 0.31670981 0.31670981 1.0 0.75308421 0.33179123 0.33179123 1.0 0.76458804 0.34687265 0.34687265 1.0 0.77609186 0.36195407 0.36195407 1.0