! Pwscf input file created with ciftopw.py ! Compound: AlF3 &control calculation = 'bands' prefix = 'AlF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5080197467052017 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5198582706970009 celldm(5) = 0.5198582706970009 celldm(6) = 0.5198582706970013 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.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 288 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 0.00000000 1.0 0.02564103 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 0.00000000 0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.10256410 0.00000000 0.00000000 1.0 0.11538462 -0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 0.00000000 -0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.19230769 -0.00000000 0.00000000 1.0 0.20512821 0.00000000 0.00000000 1.0 0.21794872 0.00000000 0.00000000 1.0 0.23076923 -0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28205128 0.00000000 -0.00000000 1.0 0.29487179 -0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.37179487 -0.00000000 0.00000000 1.0 0.38461538 -0.00000000 0.00000000 1.0 0.39743590 -0.00000000 0.00000000 1.0 0.41025641 0.00000000 0.00000000 1.0 0.42307692 0.00000000 -0.00000000 1.0 0.43589744 0.00000000 0.00000000 1.0 0.44871795 0.00000000 0.00000000 1.0 0.46153846 -0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00766038 -0.00766038 1.0 0.50000000 0.01532076 -0.01532076 1.0 0.50000000 0.02298113 -0.02298113 1.0 0.50000000 0.03064151 -0.03064151 1.0 0.50000000 0.03830189 -0.03830189 1.0 0.50000000 0.04596227 -0.04596227 1.0 0.50000000 0.05362265 -0.05362265 1.0 0.50000000 0.06128303 -0.06128303 1.0 0.50000000 0.06894340 -0.06894340 1.0 0.50000000 0.07660378 -0.07660378 1.0 0.50000000 0.08426416 -0.08426416 1.0 0.50000000 0.09192454 -0.09192454 1.0 0.50000000 0.09958492 -0.09958492 1.0 0.50000000 0.10724529 -0.10724529 1.0 0.50000000 0.11490567 -0.11490567 1.0 0.50000000 0.12256605 -0.12256605 1.0 0.50000000 0.13022643 -0.13022643 1.0 0.50000000 0.13788681 -0.13788681 1.0 0.50000000 0.14554718 -0.14554718 1.0 0.50000000 0.15320756 -0.15320756 1.0 0.50000000 0.16086794 -0.16086794 1.0 0.50000000 0.16852832 -0.16852832 1.0 0.50000000 0.17618870 -0.17618870 1.0 0.50000000 0.18384908 -0.18384908 1.0 0.50000000 0.19150945 -0.19150945 1.0 0.50000000 0.19916983 -0.19916983 1.0 0.50000000 0.20683021 -0.20683021 1.0 0.50000000 0.21449059 -0.21449059 1.0 0.50000000 0.22215097 -0.22215097 1.0 0.50000000 0.22981134 -0.22981134 1.0 0.50000000 0.23747172 -0.23747172 1.0 0.50000000 0.24513210 -0.24513210 1.0 0.75486790 0.50000000 0.24513210 1.0 0.74714463 0.50000000 0.25285537 1.0 0.73942136 0.50000000 0.26057864 1.0 0.73169809 0.50000000 0.26830191 1.0 0.72397482 0.50000000 0.27602518 1.0 0.71625155 0.50000000 0.28374845 1.0 0.70852828 0.50000000 0.29147172 1.0 0.70080501 0.50000000 0.29919499 1.0 0.69308174 0.50000000 0.30691826 1.0 0.68535847 0.50000000 0.31464153 1.0 0.67763520 0.50000000 0.32236480 1.0 0.66991193 0.50000000 0.33008807 1.0 0.66218866 0.50000000 0.33781134 1.0 0.65446539 0.50000000 0.34553461 1.0 0.64674212 0.50000000 0.35325788 1.0 0.63901885 0.50000000 0.36098115 1.0 0.63129558 0.50000000 0.36870442 1.0 0.62357231 0.50000000 0.37642769 1.0 0.61584905 0.50000000 0.38415095 1.0 0.60812578 0.50000000 0.39187422 1.0 0.60040251 0.50000000 0.39959749 1.0 0.59267924 0.50000000 0.40732076 1.0 0.58495597 0.50000000 0.41504403 1.0 0.57723270 0.50000000 0.42276730 1.0 0.56950943 0.50000000 0.43049057 1.0 0.56178616 0.50000000 0.43821384 1.0 0.55406289 0.50000000 0.44593711 1.0 0.54633962 0.50000000 0.45366038 1.0 0.53861635 0.50000000 0.46138365 1.0 0.53089308 0.50000000 0.46910692 1.0 0.52316981 0.50000000 0.47683019 1.0 0.51544654 0.50000000 0.48455346 1.0 0.50772327 0.50000000 0.49227673 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48684211 0.48684211 0.48684211 1.0 0.47368421 0.47368421 0.47368421 1.0 0.46052632 0.46052632 0.46052632 1.0 0.44736842 0.44736842 0.44736842 1.0 0.43421053 0.43421053 0.43421053 1.0 0.42105263 0.42105263 0.42105263 1.0 0.40789474 0.40789474 0.40789474 1.0 0.39473684 0.39473684 0.39473684 1.0 0.38157895 0.38157895 0.38157895 1.0 0.36842105 0.36842105 0.36842105 1.0 0.35526316 0.35526316 0.35526316 1.0 0.34210526 0.34210526 0.34210526 1.0 0.32894737 0.32894737 0.32894737 1.0 0.31578947 0.31578947 0.31578947 1.0 0.30263158 0.30263158 0.30263158 1.0 0.28947368 0.28947368 0.28947368 1.0 0.27631579 0.27631579 0.27631579 1.0 0.26315789 0.26315789 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.23684211 0.23684211 1.0 0.22368421 0.22368421 0.22368421 1.0 0.21052632 0.21052632 0.21052632 1.0 0.19736842 0.19736842 0.19736842 1.0 0.18421053 0.18421053 0.18421053 1.0 0.17105263 0.17105263 0.17105263 1.0 0.15789474 0.15789474 0.15789474 1.0 0.14473684 0.14473684 0.14473684 1.0 0.13157895 0.13157895 0.13157895 1.0 0.11842105 0.11842105 0.11842105 1.0 0.10526316 0.10526316 0.10526316 1.0 0.09210526 0.09210526 0.09210526 1.0 0.07894737 0.07894737 0.07894737 1.0 0.06578947 0.06578947 0.06578947 1.0 0.05263158 0.05263158 0.05263158 1.0 0.03947368 0.03947368 0.03947368 1.0 0.02631579 0.02631579 0.02631579 1.0 0.01315789 0.01315789 0.01315789 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00776179 0.00000000 -0.00776179 1.0 0.01552359 0.00000000 -0.01552359 1.0 0.02328538 0.00000000 -0.02328538 1.0 0.03104717 0.00000000 -0.03104717 1.0 0.03880896 0.00000000 -0.03880896 1.0 0.04657076 0.00000000 -0.04657076 1.0 0.05433255 0.00000000 -0.05433255 1.0 0.06209434 0.00000000 -0.06209434 1.0 0.06985613 0.00000000 -0.06985613 1.0 0.07761793 0.00000000 -0.07761793 1.0 0.08537972 0.00000000 -0.08537972 1.0 0.09314151 0.00000000 -0.09314151 1.0 0.10090331 0.00000000 -0.10090331 1.0 0.10866510 0.00000000 -0.10866510 1.0 0.11642689 0.00000000 -0.11642689 1.0 0.12418868 0.00000000 -0.12418868 1.0 0.13195048 0.00000000 -0.13195048 1.0 0.13971227 0.00000000 -0.13971227 1.0 0.14747406 0.00000000 -0.14747406 1.0 0.15523585 0.00000000 -0.15523585 1.0 0.16299765 0.00000000 -0.16299765 1.0 0.17075944 0.00000000 -0.17075944 1.0 0.17852123 0.00000000 -0.17852123 1.0 0.18628303 0.00000000 -0.18628303 1.0 0.19404482 -0.00000000 -0.19404482 1.0 0.20180661 0.00000000 -0.20180661 1.0 0.20956840 0.00000000 -0.20956840 1.0 0.21733020 0.00000000 -0.21733020 1.0 0.22509199 0.00000000 -0.22509199 1.0 0.23285378 0.00000000 -0.23285378 1.0 0.24061557 -0.00000000 -0.24061557 1.0 0.24837737 0.00000000 -0.24837737 1.0 0.25613916 0.00000000 -0.25613916 1.0 0.26390095 0.00000000 -0.26390095 1.0 0.27166274 0.00000000 -0.27166274 1.0 0.27942454 0.00000000 -0.27942454 1.0 0.28718633 0.00000000 -0.28718633 1.0 0.29494812 0.00000000 -0.29494812 1.0 0.30270992 0.00000000 -0.30270992 1.0 0.31047171 0.00000000 -0.31047171 1.0 0.31823350 0.00000000 -0.31823350 1.0 0.32599529 0.00000000 -0.32599529 1.0 0.33375709 0.00000000 -0.33375709 1.0 0.34151888 0.00000000 -0.34151888 1.0 0.34928067 0.00000000 -0.34928067 1.0 0.35704246 0.00000000 -0.35704246 1.0 0.36480426 0.00000000 -0.36480426 1.0 0.37256605 0.00000000 -0.37256605 1.0 0.62743395 0.37256605 0.00000000 1.0 0.61993784 0.38006216 0.00000000 1.0 0.61244172 0.38755828 0.00000000 1.0 0.60494561 0.39505439 0.00000000 1.0 0.59744949 0.40255051 0.00000000 1.0 0.58995338 0.41004662 0.00000000 1.0 0.58245726 0.41754274 0.00000000 1.0 0.57496115 0.42503885 0.00000000 1.0 0.56746503 0.43253497 0.00000000 1.0 0.55996892 0.44003108 0.00000000 1.0 0.55247280 0.44752720 0.00000000 1.0 0.54497669 0.45502331 0.00000000 1.0 0.53748057 0.46251943 0.00000000 1.0 0.52998446 0.47001554 0.00000000 1.0 0.52248834 0.47751166 0.00000000 1.0 0.51499223 0.48500777 0.00000000 1.0 0.50749611 0.49250389 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50796462 0.50796462 0.01532076 1.0 0.51592924 0.51592924 0.03064151 1.0 0.52389387 0.52389387 0.04596227 1.0 0.53185849 0.53185849 0.06128303 1.0 0.53982311 0.53982311 0.07660378 1.0 0.54778773 0.54778773 0.09192454 1.0 0.55575235 0.55575235 0.10724529 1.0 0.56371697 0.56371697 0.12256605 1.0 0.57168160 0.57168160 0.13788681 1.0 0.57964622 0.57964622 0.15320756 1.0 0.58761084 0.58761084 0.16852832 1.0 0.59557546 0.59557546 0.18384908 1.0 0.60354008 0.60354008 0.19916983 1.0 0.61150471 0.61150471 0.21449059 1.0 0.61946933 0.61946933 0.22981134 1.0 0.62743395 0.62743395 0.24513210 1.0 0.62743395 0.62743395 0.24513210 1.0 0.62303968 0.62303968 0.25392065 1.0 0.61864540 0.61864540 0.26270920 1.0 0.61425113 0.61425113 0.27149775 1.0 0.60985685 0.60985685 0.28028629 1.0 0.60546258 0.60546258 0.28907484 1.0 0.60106831 0.60106831 0.29786339 1.0 0.59667403 0.59667403 0.30665194 1.0 0.59227976 0.59227976 0.31544049 1.0 0.58788548 0.58788548 0.32422903 1.0 0.58349121 0.58349121 0.33301758 1.0 0.57909693 0.57909693 0.34180613 1.0 0.57470266 0.57470266 0.35059468 1.0 0.57030839 0.57030839 0.35938323 1.0 0.56591411 0.56591411 0.36817178 1.0 0.56151984 0.56151984 0.37696032 1.0 0.55712556 0.55712556 0.38574887 1.0 0.55273129 0.55273129 0.39453742 1.0 0.54833702 0.54833702 0.40332597 1.0 0.54394274 0.54394274 0.41211452 1.0 0.53954847 0.53954847 0.42090307 1.0 0.53515419 0.53515419 0.42969161 1.0 0.53075992 0.53075992 0.43848016 1.0 0.52636564 0.52636564 0.44726871 1.0 0.52197137 0.52197137 0.45605726 1.0 0.51757710 0.51757710 0.46484581 1.0 0.51318282 0.51318282 0.47363436 1.0 0.50878855 0.50878855 0.48242290 1.0 0.50439427 0.50439427 0.49121145 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50943955 0.01379874 0.01379874 1.0 0.51887910 0.02759749 0.02759749 1.0 0.52831866 0.04139623 0.04139623 1.0 0.53775821 0.05519497 0.05519497 1.0 0.54719776 0.06899371 0.06899371 1.0 0.55663731 0.08279246 0.08279246 1.0 0.56607686 0.09659120 0.09659120 1.0 0.57551641 0.11038994 0.11038994 1.0 0.58495597 0.12418868 0.12418868 1.0 0.59439552 0.13798743 0.13798743 1.0 0.60383507 0.15178617 0.15178617 1.0 0.61327462 0.16558491 0.16558491 1.0 0.62271417 0.17938365 0.17938365 1.0 0.63215373 0.19318240 0.19318240 1.0 0.64159328 0.20698114 0.20698114 1.0 0.65103283 0.22077988 0.22077988 1.0 0.66047238 0.23457862 0.23457862 1.0 0.66991193 0.24837737 0.24837737 1.0 0.67935148 0.26217611 0.26217611 1.0 0.68879104 0.27597485 0.27597485 1.0 0.69823059 0.28977359 0.28977359 1.0 0.70767014 0.30357234 0.30357234 1.0 0.71710969 0.31737108 0.31737108 1.0 0.72654924 0.33116982 0.33116982 1.0 0.73598880 0.34496856 0.34496856 1.0 0.74542835 0.35876731 0.35876731 1.0 0.75486790 0.37256605 0.37256605 1.0