! Pwscf input file created with ciftopw.py ! Compound: Hf2Al3 &control calculation = 'bands' prefix = 'Hf2Al3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8364828722606834 celldm(2) = 0.8868290124266087 celldm(3) = 0.6562209215750514 celldm(4) = 0.1865189874983129 celldm(5) = 0.4908104720931119 celldm(6) = 0.7644313505592205 nat = 10 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-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 340 0.00000000 0.00000000 0.00000000 1.0 0.01470588 -0.00000000 0.01470588 1.0 0.02941176 -0.00000000 0.02941176 1.0 0.04411765 -0.00000000 0.04411765 1.0 0.05882353 -0.00000000 0.05882353 1.0 0.07352941 -0.00000000 0.07352941 1.0 0.08823529 -0.00000000 0.08823529 1.0 0.10294118 -0.00000000 0.10294118 1.0 0.11764706 -0.00000000 0.11764706 1.0 0.13235294 -0.00000000 0.13235294 1.0 0.14705882 -0.00000000 0.14705882 1.0 0.16176471 -0.00000000 0.16176471 1.0 0.17647059 -0.00000000 0.17647059 1.0 0.19117647 -0.00000000 0.19117647 1.0 0.20588235 -0.00000000 0.20588235 1.0 0.22058824 -0.00000000 0.22058824 1.0 0.23529412 -0.00000000 0.23529412 1.0 0.25000000 -0.00000000 0.25000000 1.0 0.26470588 -0.00000000 0.26470588 1.0 0.27941176 -0.00000000 0.27941176 1.0 0.29411765 -0.00000000 0.29411765 1.0 0.30882353 -0.00000000 0.30882353 1.0 0.32352941 -0.00000000 0.32352941 1.0 0.33823529 -0.00000000 0.33823529 1.0 0.35294118 -0.00000000 0.35294118 1.0 0.36764706 -0.00000000 0.36764706 1.0 0.38235294 -0.00000000 0.38235294 1.0 0.39705882 -0.00000000 0.39705882 1.0 0.41176471 -0.00000000 0.41176471 1.0 0.42647059 -0.00000000 0.42647059 1.0 0.44117647 -0.00000000 0.44117647 1.0 0.45588235 -0.00000000 0.45588235 1.0 0.47058824 -0.00000000 0.47058824 1.0 0.48529412 -0.00000000 0.48529412 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.52173913 0.02173913 0.50000000 1.0 0.54347826 0.04347826 0.50000000 1.0 0.56521739 0.06521739 0.50000000 1.0 0.58695652 0.08695652 0.50000000 1.0 0.60869565 0.10869565 0.50000000 1.0 0.63043478 0.13043478 0.50000000 1.0 0.65217391 0.15217391 0.50000000 1.0 0.67391304 0.17391304 0.50000000 1.0 0.69565217 0.19565217 0.50000000 1.0 0.71739130 0.21739130 0.50000000 1.0 0.73913043 0.23913043 0.50000000 1.0 0.76086957 0.26086957 0.50000000 1.0 0.78260870 0.28260870 0.50000000 1.0 0.80434783 0.30434783 0.50000000 1.0 0.82608696 0.32608696 0.50000000 1.0 0.84782609 0.34782609 0.50000000 1.0 0.86956522 0.36956522 0.50000000 1.0 0.89130435 0.39130435 0.50000000 1.0 0.91304348 0.41304348 0.50000000 1.0 0.93478261 0.43478261 0.50000000 1.0 0.95652174 0.45652174 0.50000000 1.0 0.97826087 0.47826087 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 0.98529412 0.50000000 0.48529412 1.0 0.97058824 0.50000000 0.47058824 1.0 0.95588235 0.50000000 0.45588235 1.0 0.94117647 0.50000000 0.44117647 1.0 0.92647059 0.50000000 0.42647059 1.0 0.91176471 0.50000000 0.41176471 1.0 0.89705882 0.50000000 0.39705882 1.0 0.88235294 0.50000000 0.38235294 1.0 0.86764706 0.50000000 0.36764706 1.0 0.85294118 0.50000000 0.35294118 1.0 0.83823529 0.50000000 0.33823529 1.0 0.82352941 0.50000000 0.32352941 1.0 0.80882353 0.50000000 0.30882353 1.0 0.79411765 0.50000000 0.29411765 1.0 0.77941176 0.50000000 0.27941176 1.0 0.76470588 0.50000000 0.26470588 1.0 0.75000000 0.50000000 0.25000000 1.0 0.73529412 0.50000000 0.23529412 1.0 0.72058824 0.50000000 0.22058824 1.0 0.70588235 0.50000000 0.20588235 1.0 0.69117647 0.50000000 0.19117647 1.0 0.67647059 0.50000000 0.17647059 1.0 0.66176471 0.50000000 0.16176471 1.0 0.64705882 0.50000000 0.14705882 1.0 0.63235294 0.50000000 0.13235294 1.0 0.61764706 0.50000000 0.11764706 1.0 0.60294118 0.50000000 0.10294118 1.0 0.58823529 0.50000000 0.08823529 1.0 0.57352941 0.50000000 0.07352941 1.0 0.55882353 0.50000000 0.05882353 1.0 0.54411765 0.50000000 0.04411765 1.0 0.52941176 0.50000000 0.02941176 1.0 0.51470588 0.50000000 0.01470588 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47826087 0.47826087 0.00000000 1.0 0.45652174 0.45652174 0.00000000 1.0 0.43478261 0.43478261 0.00000000 1.0 0.41304348 0.41304348 0.00000000 1.0 0.39130435 0.39130435 0.00000000 1.0 0.36956522 0.36956522 0.00000000 1.0 0.34782609 0.34782609 0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.30434783 0.30434783 0.00000000 1.0 0.28260870 0.28260870 0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.23913043 0.23913043 0.00000000 1.0 0.21739130 0.21739130 0.00000000 1.0 0.19565217 0.19565217 0.00000000 1.0 0.17391304 0.17391304 0.00000000 1.0 0.15217391 0.15217391 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00870425 0.00870425 1.0 -0.00000000 0.01740850 0.01740850 1.0 -0.00000000 0.02611275 0.02611275 1.0 -0.00000000 0.03481700 0.03481700 1.0 -0.00000000 0.04352125 0.04352125 1.0 -0.00000000 0.05222550 0.05222550 1.0 -0.00000000 0.06092975 0.06092975 1.0 -0.00000000 0.06963399 0.06963399 1.0 -0.00000000 0.07833824 0.07833824 1.0 -0.00000000 0.08704249 0.08704249 1.0 -0.00000000 0.09574674 0.09574674 1.0 -0.00000000 0.10445099 0.10445099 1.0 -0.00000000 0.11315524 0.11315524 1.0 -0.00000000 0.12185949 0.12185949 1.0 -0.00000000 0.13056374 0.13056374 1.0 -0.00000000 0.13926799 0.13926799 1.0 -0.00000000 0.14797224 0.14797224 1.0 -0.00000000 0.15667649 0.15667649 1.0 -0.00000000 0.16538074 0.16538074 1.0 -0.00000000 0.17408499 0.17408499 1.0 -0.00000000 0.18278924 0.18278924 1.0 -0.00000000 0.19149348 0.19149348 1.0 -0.00000000 0.20019773 0.20019773 1.0 -0.00000000 0.20890198 0.20890198 1.0 -0.00000000 0.21760623 0.21760623 1.0 -0.00000000 0.22631048 0.22631048 1.0 -0.00000000 0.23501473 0.23501473 1.0 -0.00000000 0.24371898 0.24371898 1.0 -0.00000000 0.25242323 0.25242323 1.0 -0.00000000 0.26112748 0.26112748 1.0 -0.00000000 0.26983173 0.26983173 1.0 -0.00000000 0.27853598 0.27853598 1.0 -0.00000000 0.28724023 0.28724023 1.0 -0.00000000 0.29594448 0.29594448 1.0 -0.00000000 0.30464873 0.30464873 1.0 -0.00000000 0.31335297 0.31335297 1.0 -0.00000000 0.32205722 0.32205722 1.0 -0.00000000 0.33076147 0.33076147 1.0 -0.00000000 0.33946572 0.33946572 1.0 -0.00000000 0.34816997 0.34816997 1.0 -0.00000000 0.35687422 0.35687422 1.0 -0.00000000 0.36557847 0.36557847 1.0 -0.00000000 0.37428272 0.37428272 1.0 -0.00000000 0.37428272 0.37428272 1.0 0.01282051 0.36996202 0.38278253 1.0 0.02564103 0.36564131 0.39128234 1.0 0.03846154 0.36132061 0.39978215 1.0 0.05128205 0.35699990 0.40828195 1.0 0.06410256 0.35267920 0.41678176 1.0 0.07692308 0.34835850 0.42528157 1.0 0.08974359 0.34403779 0.43378138 1.0 0.10256410 0.33971709 0.44228119 1.0 0.11538462 0.33539638 0.45078100 1.0 0.12820513 0.33107568 0.45928081 1.0 0.14102564 0.32675498 0.46778062 1.0 0.15384615 0.32243427 0.47628042 1.0 0.16666667 0.31811357 0.48478023 1.0 0.17948718 0.31379286 0.49328004 1.0 0.19230769 0.30947216 0.50177985 1.0 0.20512821 0.30515145 0.51027966 1.0 0.21794872 0.30083075 0.51877947 1.0 0.23076923 0.29651005 0.52727928 1.0 0.24358974 0.29218934 0.53577909 1.0 0.25641026 0.28786864 0.54427890 1.0 0.26923077 0.28354793 0.55277870 1.0 0.28205128 0.27922723 0.56127851 1.0 0.29487179 0.27490653 0.56977832 1.0 0.30769231 0.27058582 0.57827813 1.0 0.32051282 0.26626512 0.58677794 1.0 0.33333333 0.26194441 0.59527775 1.0 0.34615385 0.25762371 0.60377756 1.0 0.35897436 0.25330301 0.61227737 1.0 0.37179487 0.24898230 0.62077717 1.0 0.38461538 0.24466160 0.62927698 1.0 0.39743590 0.24034089 0.63777679 1.0 0.41025641 0.23602019 0.64627660 1.0 0.42307692 0.23169949 0.65477641 1.0 0.43589744 0.22737878 0.66327622 1.0 0.44871795 0.22305808 0.67177603 1.0 0.46153846 0.21873737 0.68027584 1.0 0.47435897 0.21441667 0.68877564 1.0 0.48717949 0.21009597 0.69727545 1.0 0.50000000 0.20577526 0.70577526 1.0 0.50000000 0.20577526 0.70577526 1.0 0.50000000 0.19720129 0.69720129 1.0 0.50000000 0.18862732 0.68862732 1.0 0.50000000 0.18005335 0.68005335 1.0 0.50000000 0.17147939 0.67147939 1.0 0.50000000 0.16290542 0.66290542 1.0 0.50000000 0.15433145 0.65433145 1.0 0.50000000 0.14575748 0.64575748 1.0 0.50000000 0.13718351 0.63718351 1.0 0.50000000 0.12860954 0.62860954 1.0 0.50000000 0.12003557 0.62003557 1.0 0.50000000 0.11146160 0.61146160 1.0 0.50000000 0.10288763 0.60288763 1.0 0.50000000 0.09431366 0.59431366 1.0 0.50000000 0.08573969 0.58573969 1.0 0.50000000 0.07716572 0.57716572 1.0 0.50000000 0.06859175 0.56859175 1.0 0.50000000 0.06001778 0.56001778 1.0 0.50000000 0.05144382 0.55144382 1.0 0.50000000 0.04286985 0.54286985 1.0 0.50000000 0.03429588 0.53429588 1.0 0.50000000 0.02572191 0.52572191 1.0 0.50000000 0.01714794 0.51714794 1.0 0.50000000 0.00857397 0.50857397 1.0 0.50000000 -0.00000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50838115 0.50838115 1.0 1.00000000 0.51676230 0.51676230 1.0 1.00000000 0.52514346 0.52514346 1.0 1.00000000 0.53352461 0.53352461 1.0 1.00000000 0.54190576 0.54190576 1.0 1.00000000 0.55028691 0.55028691 1.0 1.00000000 0.55866806 0.55866806 1.0 1.00000000 0.56704922 0.56704922 1.0 1.00000000 0.57543037 0.57543037 1.0 1.00000000 0.58381152 0.58381152 1.0 1.00000000 0.59219267 0.59219267 1.0 1.00000000 0.60057382 0.60057382 1.0 1.00000000 0.60895498 0.60895498 1.0 1.00000000 0.61733613 0.61733613 1.0 1.00000000 0.62571728 0.62571728 1.0 -0.00000000 0.37428272 0.37428272 1.0 0.02000000 0.39108040 0.37108040 1.0 0.04000000 0.40787808 0.36787808 1.0 0.06000000 0.42467576 0.36467576 1.0 0.08000000 0.44147344 0.36147344 1.0 0.10000000 0.45827112 0.35827112 1.0 0.12000000 0.47506880 0.35506880 1.0 0.14000000 0.49186648 0.35186648 1.0 0.16000000 0.50866417 0.34866417 1.0 0.18000000 0.52546185 0.34546185 1.0 0.20000000 0.54225953 0.34225953 1.0 0.22000000 0.55905721 0.33905721 1.0 0.24000000 0.57585489 0.33585489 1.0 0.26000000 0.59265257 0.33265257 1.0 0.28000000 0.60945025 0.32945025 1.0 0.30000000 0.62624793 0.32624793 1.0 0.32000000 0.64304561 0.32304561 1.0 0.34000000 0.65984329 0.31984329 1.0 0.36000000 0.67664097 0.31664097 1.0 0.38000000 0.69343865 0.31343865 1.0 0.40000000 0.71023633 0.31023633 1.0 0.42000000 0.72703402 0.30703402 1.0 0.44000000 0.74383170 0.30383170 1.0 0.46000000 0.76062938 0.30062938 1.0 0.48000000 0.77742706 0.29742706 1.0 0.50000000 0.79422474 0.29422474 1.0 0.50000000 0.79422474 0.29422474 1.0 0.50000000 0.78557107 0.28557107 1.0 0.50000000 0.77691740 0.27691740 1.0 0.50000000 0.76826373 0.26826373 1.0 0.50000000 0.75961006 0.25961006 1.0 0.50000000 0.75095639 0.25095639 1.0 0.50000000 0.74230273 0.24230273 1.0 0.50000000 0.73364906 0.23364906 1.0 0.50000000 0.72499539 0.22499539 1.0 0.50000000 0.71634172 0.21634172 1.0 0.50000000 0.70768805 0.20768805 1.0 0.50000000 0.69903438 0.19903438 1.0 0.50000000 0.69038071 0.19038071 1.0 0.50000000 0.68172704 0.18172704 1.0 0.50000000 0.67307338 0.17307338 1.0 0.50000000 0.66441971 0.16441971 1.0 0.50000000 0.65576604 0.15576604 1.0 0.50000000 0.64711237 0.14711237 1.0 0.50000000 0.63845870 0.13845870 1.0 0.50000000 0.62980503 0.12980503 1.0 0.50000000 0.62115136 0.12115136 1.0 0.50000000 0.61249769 0.11249769 1.0 0.50000000 0.60384403 0.10384403 1.0 0.50000000 0.59519036 0.09519036 1.0 0.50000000 0.58653669 0.08653669 1.0 0.50000000 0.57788302 0.07788302 1.0 0.50000000 0.56922935 0.06922935 1.0 0.50000000 0.56057568 0.06057568 1.0 0.50000000 0.55192201 0.05192201 1.0 0.50000000 0.54326834 0.04326834 1.0 0.50000000 0.53461468 0.03461468 1.0 0.50000000 0.52596101 0.02596101 1.0 0.50000000 0.51730734 0.01730734 1.0 0.50000000 0.50865367 0.00865367 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0