! Pwscf input file created with ciftopw.py ! Compound: SrCuF4 &control calculation = 'bands' prefix = 'SrCuF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5911097596286385 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6413591484580889 celldm(5) = -0.6413591484580889 celldm(6) = 0.2827182969161771 nat = 12 ntyp = 3 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 279 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01250000 1.0 -0.00000000 -0.00000000 0.02500000 1.0 -0.00000000 -0.00000000 0.03750000 1.0 -0.00000000 -0.00000000 0.05000000 1.0 -0.00000000 -0.00000000 0.06250000 1.0 -0.00000000 -0.00000000 0.07500000 1.0 -0.00000000 -0.00000000 0.08750000 1.0 -0.00000000 -0.00000000 0.10000000 1.0 -0.00000000 -0.00000000 0.11250000 1.0 -0.00000000 -0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.13750000 1.0 -0.00000000 -0.00000000 0.15000000 1.0 -0.00000000 -0.00000000 0.16250000 1.0 -0.00000000 -0.00000000 0.17500000 1.0 -0.00000000 -0.00000000 0.18750000 1.0 -0.00000000 -0.00000000 0.20000000 1.0 -0.00000000 -0.00000000 0.21250000 1.0 -0.00000000 -0.00000000 0.22500000 1.0 -0.00000000 -0.00000000 0.23750000 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.26250000 1.0 -0.00000000 -0.00000000 0.27500000 1.0 -0.00000000 -0.00000000 0.28750000 1.0 -0.00000000 -0.00000000 0.30000000 1.0 -0.00000000 -0.00000000 0.31250000 1.0 -0.00000000 -0.00000000 0.32500000 1.0 -0.00000000 -0.00000000 0.33750000 1.0 -0.00000000 -0.00000000 0.35000000 1.0 -0.00000000 -0.00000000 0.36250000 1.0 -0.00000000 -0.00000000 0.37500000 1.0 -0.00000000 -0.00000000 0.38750000 1.0 -0.00000000 -0.00000000 0.40000000 1.0 -0.00000000 -0.00000000 0.41250000 1.0 -0.00000000 -0.00000000 0.42500000 1.0 -0.00000000 -0.00000000 0.43750000 1.0 -0.00000000 -0.00000000 0.45000000 1.0 -0.00000000 -0.00000000 0.46250000 1.0 -0.00000000 -0.00000000 0.47500000 1.0 -0.00000000 -0.00000000 0.48750000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01164977 0.01164977 0.50000000 1.0 -0.02329953 0.02329953 0.50000000 1.0 -0.03494930 0.03494930 0.50000000 1.0 -0.04659907 0.04659907 0.50000000 1.0 -0.05824883 0.05824883 0.50000000 1.0 -0.06989860 0.06989860 0.50000000 1.0 -0.08154837 0.08154837 0.50000000 1.0 -0.09319813 0.09319813 0.50000000 1.0 -0.10484790 0.10484790 0.50000000 1.0 -0.11649767 0.11649767 0.50000000 1.0 -0.12814743 0.12814743 0.50000000 1.0 -0.13979720 0.13979720 0.50000000 1.0 -0.13979720 0.13979720 0.50000000 1.0 -0.14837346 0.14837346 0.49142374 1.0 -0.15694971 0.15694971 0.48284749 1.0 -0.16552597 0.16552597 0.47427123 1.0 -0.17410223 0.17410223 0.46569497 1.0 -0.18267849 0.18267849 0.45711871 1.0 -0.19125474 0.19125474 0.44854246 1.0 -0.19983100 0.19983100 0.43996620 1.0 -0.20840726 0.20840726 0.43138994 1.0 -0.21698351 0.21698351 0.42281369 1.0 -0.22555977 0.22555977 0.41423743 1.0 -0.23413603 0.23413603 0.40566117 1.0 -0.24271229 0.24271229 0.39708491 1.0 -0.25128854 0.25128854 0.38850866 1.0 -0.25986480 0.25986480 0.37993240 1.0 -0.26844106 0.26844106 0.37135614 1.0 -0.27701731 0.27701731 0.36277989 1.0 -0.28559357 0.28559357 0.35420363 1.0 -0.29416983 0.29416983 0.34562737 1.0 -0.30274609 0.30274609 0.33705111 1.0 -0.31132234 0.31132234 0.32847486 1.0 -0.31989860 0.31989860 0.31989860 1.0 -0.31989860 0.31989860 0.31989860 1.0 -0.31101253 0.31101253 0.31101253 1.0 -0.30212646 0.30212646 0.30212646 1.0 -0.29324038 0.29324038 0.29324038 1.0 -0.28435431 0.28435431 0.28435431 1.0 -0.27546824 0.27546824 0.27546824 1.0 -0.26658217 0.26658217 0.26658217 1.0 -0.25769609 0.25769609 0.25769609 1.0 -0.24881002 0.24881002 0.24881002 1.0 -0.23992395 0.23992395 0.23992395 1.0 -0.23103788 0.23103788 0.23103788 1.0 -0.22215181 0.22215181 0.22215181 1.0 -0.21326573 0.21326573 0.21326573 1.0 -0.20437966 0.20437966 0.20437966 1.0 -0.19549359 0.19549359 0.19549359 1.0 -0.18660752 0.18660752 0.18660752 1.0 -0.17772144 0.17772144 0.17772144 1.0 -0.16883537 0.16883537 0.16883537 1.0 -0.15994930 0.15994930 0.15994930 1.0 -0.15106323 0.15106323 0.15106323 1.0 -0.14217716 0.14217716 0.14217716 1.0 -0.13329108 0.13329108 0.13329108 1.0 -0.12440501 0.12440501 0.12440501 1.0 -0.11551894 0.11551894 0.11551894 1.0 -0.10663287 0.10663287 0.10663287 1.0 -0.09774679 0.09774679 0.09774679 1.0 -0.08886072 0.08886072 0.08886072 1.0 -0.07997465 0.07997465 0.07997465 1.0 -0.07108858 0.07108858 0.07108858 1.0 -0.06220251 0.06220251 0.06220251 1.0 -0.05331643 0.05331643 0.05331643 1.0 -0.04443036 0.04443036 0.04443036 1.0 -0.03554429 0.03554429 0.03554429 1.0 -0.02665822 0.02665822 0.02665822 1.0 -0.01777214 0.01777214 0.01777214 1.0 -0.00888607 0.00888607 0.00888607 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.01666667 -0.01666667 1.0 0.03333333 0.03333333 -0.03333333 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.06666667 0.06666667 -0.06666667 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.11666667 0.11666667 -0.11666667 1.0 0.13333333 0.13333333 -0.13333333 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18333333 0.18333333 -0.18333333 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.21666667 0.21666667 -0.21666667 1.0 0.23333333 0.23333333 -0.23333333 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26666667 0.26666667 -0.26666667 1.0 0.28333333 0.28333333 -0.28333333 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.31666667 0.31666667 -0.31666667 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.36666667 0.36666667 -0.36666667 1.0 0.38333333 0.38333333 -0.38333333 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.43333333 0.43333333 -0.43333333 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.46666667 0.46666667 -0.46666667 1.0 0.48333333 0.48333333 -0.48333333 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49142374 0.50857626 -0.49142374 1.0 0.48284749 0.51715251 -0.48284749 1.0 0.47427123 0.52572877 -0.47427123 1.0 0.46569497 0.53430503 -0.46569497 1.0 0.45711871 0.54288129 -0.45711871 1.0 0.44854246 0.55145754 -0.44854246 1.0 0.43996620 0.56003380 -0.43996620 1.0 0.43138994 0.56861006 -0.43138994 1.0 0.42281369 0.57718631 -0.42281369 1.0 0.41423743 0.58576257 -0.41423743 1.0 0.40566117 0.59433883 -0.40566117 1.0 0.39708491 0.60291509 -0.39708491 1.0 0.38850866 0.61149134 -0.38850866 1.0 0.37993240 0.62006760 -0.37993240 1.0 0.37135614 0.62864386 -0.37135614 1.0 0.36277989 0.63722011 -0.36277989 1.0 0.35420363 0.64579637 -0.35420363 1.0 0.34562737 0.65437263 -0.34562737 1.0 0.33705111 0.66294889 -0.33705111 1.0 0.32847486 0.67152514 -0.32847486 1.0 0.31989860 0.68010140 -0.31989860 1.0 0.31989860 0.68010140 -0.31989860 1.0 0.30108104 0.66950720 -0.30108104 1.0 0.28226347 0.65891300 -0.28226347 1.0 0.26344591 0.64831880 -0.26344591 1.0 0.24462834 0.63772460 -0.24462834 1.0 0.22581078 0.62713040 -0.22581078 1.0 0.20699321 0.61653620 -0.20699321 1.0 0.18817565 0.60594200 -0.18817565 1.0 0.16935808 0.59534780 -0.16935808 1.0 0.15054052 0.58475360 -0.15054052 1.0 0.13172295 0.57415940 -0.13172295 1.0 0.11290539 0.56356520 -0.11290539 1.0 0.09408782 0.55297100 -0.09408782 1.0 0.07527026 0.54237680 -0.07527026 1.0 0.05645269 0.53178260 -0.05645269 1.0 0.03763513 0.52118840 -0.03763513 1.0 0.01881756 0.51059420 -0.01881756 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00892857 0.49107143 0.00892857 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02678571 0.47321429 0.02678571 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04464286 0.45535714 0.04464286 1.0 0.05357143 0.44642857 0.05357143 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07142857 0.42857143 0.07142857 1.0 0.08035714 0.41964286 0.08035714 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09821429 0.40178571 0.09821429 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11607143 0.38392857 0.11607143 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13392857 0.36607143 0.13392857 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15178571 0.34821429 0.15178571 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16964286 0.33035714 0.16964286 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20535714 0.29464286 0.20535714 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22321429 0.27678571 0.22321429 1.0 0.23214286 0.26785714 0.23214286 1.0 0.24107143 0.25892857 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.22948436 1.0 0.27631579 0.27631579 0.20896872 1.0 0.28947368 0.28947368 0.18845307 1.0 0.30263158 0.30263158 0.16793743 1.0 0.31578947 0.31578947 0.14742179 1.0 0.32894737 0.32894737 0.12690615 1.0 0.34210526 0.34210526 0.10639051 1.0 0.35526316 0.35526316 0.08587486 1.0 0.36842105 0.36842105 0.06535922 1.0 0.38157895 0.38157895 0.04484358 1.0 0.39473684 0.39473684 0.02432794 1.0 0.40789474 0.40789474 0.00381229 1.0 0.42105263 0.42105263 -0.01670335 1.0 0.43421053 0.43421053 -0.03721899 1.0 0.44736842 0.44736842 -0.05773463 1.0 0.46052632 0.46052632 -0.07825027 1.0 0.47368421 0.47368421 -0.09876592 1.0 0.48684211 0.48684211 -0.11928156 1.0 0.50000000 0.50000000 -0.13979720 1.0 0.50000000 0.50000000 -0.13979720 1.0 0.50000000 0.50000000 -0.15221799 1.0 0.50000000 0.50000000 -0.16463877 1.0 0.50000000 0.50000000 -0.17705956 1.0 0.50000000 0.50000000 -0.18948034 1.0 0.50000000 0.50000000 -0.20190113 1.0 0.50000000 0.50000000 -0.21432192 1.0 0.50000000 0.50000000 -0.22674270 1.0 0.50000000 0.50000000 -0.23916349 1.0 0.50000000 0.50000000 -0.25158428 1.0 0.50000000 0.50000000 -0.26400506 1.0 0.50000000 0.50000000 -0.27642585 1.0 0.50000000 0.50000000 -0.28884663 1.0 0.50000000 0.50000000 -0.30126742 1.0 0.50000000 0.50000000 -0.31368821 1.0 0.50000000 0.50000000 -0.32610899 1.0 0.50000000 0.50000000 -0.33852978 1.0 0.50000000 0.50000000 -0.35095057 1.0 0.50000000 0.50000000 -0.36337135 1.0 0.50000000 0.50000000 -0.37579214 1.0 0.50000000 0.50000000 -0.38821292 1.0 0.50000000 0.50000000 -0.40063371 1.0 0.50000000 0.50000000 -0.41305450 1.0 0.50000000 0.50000000 -0.42547528 1.0 0.50000000 0.50000000 -0.43789607 1.0 0.50000000 0.50000000 -0.45031686 1.0 0.50000000 0.50000000 -0.46273764 1.0 0.50000000 0.50000000 -0.47515843 1.0 0.50000000 0.50000000 -0.48757921 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01666667 0.01666667 0.48333333 1.0 0.03333333 0.03333333 0.46666667 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06666667 0.06666667 0.43333333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11666667 0.11666667 0.38333333 1.0 0.13333333 0.13333333 0.36666667 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18333333 0.18333333 0.31666667 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21666667 0.21666667 0.28333333 1.0 0.23333333 0.23333333 0.26666667 1.0 0.25000000 0.25000000 0.25000000 1.0