! Pwscf input file created with ciftopw.py ! Compound: GaF3 &control calculation = 'bands' prefix = 'GaF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8415146684963517 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5369094566332202 celldm(5) = 0.5369094566332202 celldm(6) = 0.5369094566332202 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 283 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 0.00777745 -0.00777745 1.0 0.50000000 0.01555491 -0.01555491 1.0 0.50000000 0.02333236 -0.02333236 1.0 0.50000000 0.03110982 -0.03110982 1.0 0.50000000 0.03888727 -0.03888727 1.0 0.50000000 0.04666473 -0.04666473 1.0 0.50000000 0.05444218 -0.05444218 1.0 0.50000000 0.06221964 -0.06221964 1.0 0.50000000 0.06999709 -0.06999709 1.0 0.50000000 0.07777455 -0.07777455 1.0 0.50000000 0.08555200 -0.08555200 1.0 0.50000000 0.09332945 -0.09332945 1.0 0.50000000 0.10110691 -0.10110691 1.0 0.50000000 0.10888436 -0.10888436 1.0 0.50000000 0.11666182 -0.11666182 1.0 0.50000000 0.12443927 -0.12443927 1.0 0.50000000 0.13221673 -0.13221673 1.0 0.50000000 0.13999418 -0.13999418 1.0 0.50000000 0.14777164 -0.14777164 1.0 0.50000000 0.15554909 -0.15554909 1.0 0.50000000 0.16332654 -0.16332654 1.0 0.50000000 0.17110400 -0.17110400 1.0 0.50000000 0.17888145 -0.17888145 1.0 0.50000000 0.18665891 -0.18665891 1.0 0.50000000 0.19443636 -0.19443636 1.0 0.50000000 0.20221382 -0.20221382 1.0 0.50000000 0.20999127 -0.20999127 1.0 0.50000000 0.21776873 -0.21776873 1.0 0.50000000 0.22554618 -0.22554618 1.0 0.50000000 0.23332364 -0.23332364 1.0 0.50000000 0.24110109 -0.24110109 1.0 0.75889891 0.50000000 0.24110109 1.0 0.75105349 0.50000000 0.24894651 1.0 0.74320807 0.50000000 0.25679193 1.0 0.73536265 0.50000000 0.26463735 1.0 0.72751722 0.50000000 0.27248278 1.0 0.71967180 0.50000000 0.28032820 1.0 0.71182638 0.50000000 0.28817362 1.0 0.70398096 0.50000000 0.29601904 1.0 0.69613554 0.50000000 0.30386446 1.0 0.68829012 0.50000000 0.31170988 1.0 0.68044470 0.50000000 0.31955530 1.0 0.67259927 0.50000000 0.32740073 1.0 0.66475385 0.50000000 0.33524615 1.0 0.65690843 0.50000000 0.34309157 1.0 0.64906301 0.50000000 0.35093699 1.0 0.64121759 0.50000000 0.35878241 1.0 0.63337217 0.50000000 0.36662783 1.0 0.62552674 0.50000000 0.37447326 1.0 0.61768132 0.50000000 0.38231868 1.0 0.60983590 0.50000000 0.39016410 1.0 0.60199048 0.50000000 0.39800952 1.0 0.59414506 0.50000000 0.40585494 1.0 0.58629964 0.50000000 0.41370036 1.0 0.57845422 0.50000000 0.42154578 1.0 0.57060879 0.50000000 0.42939121 1.0 0.56276337 0.50000000 0.43723663 1.0 0.55491795 0.50000000 0.44508205 1.0 0.54707253 0.50000000 0.45292747 1.0 0.53922711 0.50000000 0.46077289 1.0 0.53138169 0.50000000 0.46861831 1.0 0.52353626 0.50000000 0.47646374 1.0 0.51569084 0.50000000 0.48430916 1.0 0.50784542 0.50000000 0.49215458 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48648649 0.48648649 0.48648649 1.0 0.47297297 0.47297297 0.47297297 1.0 0.45945946 0.45945946 0.45945946 1.0 0.44594595 0.44594595 0.44594595 1.0 0.43243243 0.43243243 0.43243243 1.0 0.41891892 0.41891892 0.41891892 1.0 0.40540541 0.40540541 0.40540541 1.0 0.39189189 0.39189189 0.39189189 1.0 0.37837838 0.37837838 0.37837838 1.0 0.36486486 0.36486486 0.36486486 1.0 0.35135135 0.35135135 0.35135135 1.0 0.33783784 0.33783784 0.33783784 1.0 0.32432432 0.32432432 0.32432432 1.0 0.31081081 0.31081081 0.31081081 1.0 0.29729730 0.29729730 0.29729730 1.0 0.28378378 0.28378378 0.28378378 1.0 0.27027027 0.27027027 0.27027027 1.0 0.25675676 0.25675676 0.25675676 1.0 0.24324324 0.24324324 0.24324324 1.0 0.22972973 0.22972973 0.22972973 1.0 0.21621622 0.21621622 0.21621622 1.0 0.20270270 0.20270270 0.20270270 1.0 0.18918919 0.18918919 0.18918919 1.0 0.17567568 0.17567568 0.17567568 1.0 0.16216216 0.16216216 0.16216216 1.0 0.14864865 0.14864865 0.14864865 1.0 0.13513514 0.13513514 0.13513514 1.0 0.12162162 0.12162162 0.12162162 1.0 0.10810811 0.10810811 0.10810811 1.0 0.09459459 0.09459459 0.09459459 1.0 0.08108108 0.08108108 0.08108108 1.0 0.06756757 0.06756757 0.06756757 1.0 0.05405405 0.05405405 0.05405405 1.0 0.04054054 0.04054054 0.04054054 1.0 0.02702703 0.02702703 0.02702703 1.0 0.01351351 0.01351351 0.01351351 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00788405 0.00000000 -0.00788405 1.0 0.01576811 0.00000000 -0.01576811 1.0 0.02365216 0.00000000 -0.02365216 1.0 0.03153622 0.00000000 -0.03153622 1.0 0.03942027 0.00000000 -0.03942027 1.0 0.04730432 0.00000000 -0.04730432 1.0 0.05518838 0.00000000 -0.05518838 1.0 0.06307243 0.00000000 -0.06307243 1.0 0.07095649 0.00000000 -0.07095649 1.0 0.07884054 0.00000000 -0.07884054 1.0 0.08672460 0.00000000 -0.08672460 1.0 0.09460865 0.00000000 -0.09460865 1.0 0.10249270 0.00000000 -0.10249270 1.0 0.11037676 0.00000000 -0.11037676 1.0 0.11826081 0.00000000 -0.11826081 1.0 0.12614487 0.00000000 -0.12614487 1.0 0.13402892 0.00000000 -0.13402892 1.0 0.14191297 0.00000000 -0.14191297 1.0 0.14979703 0.00000000 -0.14979703 1.0 0.15768108 0.00000000 -0.15768108 1.0 0.16556514 0.00000000 -0.16556514 1.0 0.17344919 0.00000000 -0.17344919 1.0 0.18133325 0.00000000 -0.18133325 1.0 0.18921730 0.00000000 -0.18921730 1.0 0.19710135 0.00000000 -0.19710135 1.0 0.20498541 0.00000000 -0.20498541 1.0 0.21286946 0.00000000 -0.21286946 1.0 0.22075352 0.00000000 -0.22075352 1.0 0.22863757 0.00000000 -0.22863757 1.0 0.23652162 0.00000000 -0.23652162 1.0 0.24440568 0.00000000 -0.24440568 1.0 0.25228973 0.00000000 -0.25228973 1.0 0.26017379 0.00000000 -0.26017379 1.0 0.26805784 0.00000000 -0.26805784 1.0 0.27594190 0.00000000 -0.27594190 1.0 0.28382595 0.00000000 -0.28382595 1.0 0.29171000 0.00000000 -0.29171000 1.0 0.29959406 0.00000000 -0.29959406 1.0 0.30747811 0.00000000 -0.30747811 1.0 0.31536217 0.00000000 -0.31536217 1.0 0.32324622 0.00000000 -0.32324622 1.0 0.33113027 0.00000000 -0.33113027 1.0 0.33901433 0.00000000 -0.33901433 1.0 0.34689838 0.00000000 -0.34689838 1.0 0.35478244 0.00000000 -0.35478244 1.0 0.36266649 0.00000000 -0.36266649 1.0 0.37055054 0.00000000 -0.37055054 1.0 0.62944946 0.37055054 -0.00000000 1.0 0.62183478 0.37816522 -0.00000000 1.0 0.61422011 0.38577989 -0.00000000 1.0 0.60660543 0.39339457 -0.00000000 1.0 0.59899076 0.40100924 -0.00000000 1.0 0.59137609 0.40862391 -0.00000000 1.0 0.58376141 0.41623859 -0.00000000 1.0 0.57614674 0.42385326 -0.00000000 1.0 0.56853206 0.43146794 -0.00000000 1.0 0.56091739 0.43908261 0.00000000 1.0 0.55330272 0.44669728 0.00000000 1.0 0.54568804 0.45431196 0.00000000 1.0 0.53807337 0.46192663 0.00000000 1.0 0.53045870 0.46954130 0.00000000 1.0 0.52284402 0.47715598 0.00000000 1.0 0.51522935 0.48477065 0.00000000 1.0 0.50761467 0.49238533 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50862996 0.50862996 0.01607341 1.0 0.51725993 0.51725993 0.03214681 1.0 0.52588989 0.52588989 0.04822022 1.0 0.53451985 0.53451985 0.06429362 1.0 0.54314982 0.54314982 0.08036703 1.0 0.55177978 0.55177978 0.09644044 1.0 0.56040975 0.56040975 0.11251384 1.0 0.56903971 0.56903971 0.12858725 1.0 0.57766967 0.57766967 0.14466065 1.0 0.58629964 0.58629964 0.16073406 1.0 0.59492960 0.59492960 0.17680747 1.0 0.60355956 0.60355956 0.19288087 1.0 0.61218953 0.61218953 0.20895428 1.0 0.62081949 0.62081949 0.22502768 1.0 0.62944946 0.62944946 0.24110109 1.0 0.62944946 0.62944946 0.24110109 1.0 0.62498568 0.62498568 0.25002864 1.0 0.62052191 0.62052191 0.25895619 1.0 0.61605813 0.61605813 0.26788374 1.0 0.61159436 0.61159436 0.27681128 1.0 0.60713058 0.60713058 0.28573883 1.0 0.60266681 0.60266681 0.29466638 1.0 0.59820303 0.59820303 0.30359393 1.0 0.59373926 0.59373926 0.31252148 1.0 0.58927549 0.58927549 0.32144903 1.0 0.58481171 0.58481171 0.33037658 1.0 0.58034794 0.58034794 0.33930412 1.0 0.57588416 0.57588416 0.34823167 1.0 0.57142039 0.57142039 0.35715922 1.0 0.56695661 0.56695661 0.36608677 1.0 0.56249284 0.56249284 0.37501432 1.0 0.55802907 0.55802907 0.38394187 1.0 0.55356529 0.55356529 0.39286942 1.0 0.54910152 0.54910152 0.40179697 1.0 0.54463774 0.54463774 0.41072451 1.0 0.54017397 0.54017397 0.41965206 1.0 0.53571019 0.53571019 0.42857961 1.0 0.53124642 0.53124642 0.43750716 1.0 0.52678265 0.52678265 0.44643471 1.0 0.52231887 0.52231887 0.45536226 1.0 0.51785510 0.51785510 0.46428981 1.0 0.51339132 0.51339132 0.47321735 1.0 0.50892755 0.50892755 0.48214490 1.0 0.50446377 0.50446377 0.49107245 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50995765 0.01425194 0.01425194 1.0 0.51991530 0.02850389 0.02850389 1.0 0.52987295 0.04275583 0.04275583 1.0 0.53983060 0.05700778 0.05700778 1.0 0.54978825 0.07125972 0.07125972 1.0 0.55974590 0.08551166 0.08551166 1.0 0.56970355 0.09976361 0.09976361 1.0 0.57966120 0.11401555 0.11401555 1.0 0.58961885 0.12826750 0.12826750 1.0 0.59957650 0.14251944 0.14251944 1.0 0.60953415 0.15677138 0.15677138 1.0 0.61949180 0.17102333 0.17102333 1.0 0.62944946 0.18527527 0.18527527 1.0 0.63940711 0.19952722 0.19952722 1.0 0.64936476 0.21377916 0.21377916 1.0 0.65932241 0.22803110 0.22803110 1.0 0.66928006 0.24228305 0.24228305 1.0 0.67923771 0.25653499 0.25653499 1.0 0.68919536 0.27078694 0.27078694 1.0 0.69915301 0.28503888 0.28503888 1.0 0.70911066 0.29929082 0.29929082 1.0 0.71906831 0.31354277 0.31354277 1.0 0.72902596 0.32779471 0.32779471 1.0 0.73898361 0.34204666 0.34204666 1.0 0.74894126 0.35629860 0.35629860 1.0 0.75889891 0.37055054 0.37055054 1.0