! Pwscf input file created with ciftopw.py ! Compound: Sr2CaCu2(BiO4)2 &control calculation = 'bands' prefix = 'Sr2CaCu2xBiO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 29.5658131786696536 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9701151625214800 celldm(5) = -0.9701151625214800 celldm(6) = 0.9402303250429601 nat = 15 ntyp = 5 ecutwfc = 47.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-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 324 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00847458 1.0 0.00000000 0.00000000 0.01694915 1.0 0.00000000 0.00000000 0.02542373 1.0 0.00000000 0.00000000 0.03389831 1.0 0.00000000 0.00000000 0.04237288 1.0 0.00000000 0.00000000 0.05084746 1.0 0.00000000 0.00000000 0.05932203 1.0 0.00000000 0.00000000 0.06779661 1.0 0.00000000 0.00000000 0.07627119 1.0 0.00000000 0.00000000 0.08474576 1.0 0.00000000 0.00000000 0.09322034 1.0 0.00000000 0.00000000 0.10169492 1.0 0.00000000 0.00000000 0.11016949 1.0 0.00000000 0.00000000 0.11864407 1.0 0.00000000 0.00000000 0.12711864 1.0 0.00000000 0.00000000 0.13559322 1.0 0.00000000 0.00000000 0.14406780 1.0 0.00000000 0.00000000 0.15254237 1.0 0.00000000 0.00000000 0.16101695 1.0 0.00000000 0.00000000 0.16949153 1.0 0.00000000 0.00000000 0.17796610 1.0 0.00000000 0.00000000 0.18644068 1.0 0.00000000 0.00000000 0.19491525 1.0 0.00000000 0.00000000 0.20338983 1.0 0.00000000 0.00000000 0.21186441 1.0 0.00000000 0.00000000 0.22033898 1.0 0.00000000 0.00000000 0.22881356 1.0 0.00000000 0.00000000 0.23728814 1.0 0.00000000 0.00000000 0.24576271 1.0 0.00000000 0.00000000 0.25423729 1.0 0.00000000 0.00000000 0.26271186 1.0 0.00000000 0.00000000 0.27118644 1.0 0.00000000 0.00000000 0.27966102 1.0 0.00000000 0.00000000 0.28813559 1.0 0.00000000 0.00000000 0.29661017 1.0 0.00000000 0.00000000 0.30508475 1.0 0.00000000 0.00000000 0.31355932 1.0 0.00000000 0.00000000 0.32203390 1.0 0.00000000 0.00000000 0.33050847 1.0 0.00000000 0.00000000 0.33898305 1.0 0.00000000 0.00000000 0.34745763 1.0 0.00000000 0.00000000 0.35593220 1.0 0.00000000 0.00000000 0.36440678 1.0 0.00000000 0.00000000 0.37288136 1.0 0.00000000 0.00000000 0.38135593 1.0 0.00000000 0.00000000 0.38983051 1.0 0.00000000 0.00000000 0.39830508 1.0 0.00000000 0.00000000 0.40677966 1.0 0.00000000 0.00000000 0.41525424 1.0 0.00000000 0.00000000 0.42372881 1.0 0.00000000 0.00000000 0.43220339 1.0 0.00000000 0.00000000 0.44067797 1.0 0.00000000 0.00000000 0.44915254 1.0 0.00000000 0.00000000 0.45762712 1.0 0.00000000 0.00000000 0.46610169 1.0 0.00000000 0.00000000 0.47457627 1.0 0.00000000 0.00000000 0.48305085 1.0 0.00000000 0.00000000 0.49152542 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00770136 0.00770136 0.50000000 1.0 -0.00770136 0.00770136 0.50000000 1.0 -0.01370501 0.01370501 0.49399636 1.0 -0.01970865 0.01970865 0.48799272 1.0 -0.02571229 0.02571229 0.48198907 1.0 -0.03171593 0.03171593 0.47598543 1.0 -0.03771957 0.03771957 0.46998179 1.0 -0.04372321 0.04372321 0.46397815 1.0 -0.04972686 0.04972686 0.45797451 1.0 -0.05573050 0.05573050 0.45197086 1.0 -0.06173414 0.06173414 0.44596722 1.0 -0.06773778 0.06773778 0.43996358 1.0 -0.07374142 0.07374142 0.43395994 1.0 -0.07974507 0.07974507 0.42795630 1.0 -0.08574871 0.08574871 0.42195266 1.0 -0.09175235 0.09175235 0.41594901 1.0 -0.09775599 0.09775599 0.40994537 1.0 -0.10375963 0.10375963 0.40394173 1.0 -0.10976328 0.10976328 0.39793809 1.0 -0.11576692 0.11576692 0.39193445 1.0 -0.12177056 0.12177056 0.38593080 1.0 -0.12777420 0.12777420 0.37992716 1.0 -0.13377784 0.13377784 0.37392352 1.0 -0.13978149 0.13978149 0.36791988 1.0 -0.14578513 0.14578513 0.36191624 1.0 -0.15178877 0.15178877 0.35591259 1.0 -0.15779241 0.15779241 0.34990895 1.0 -0.16379605 0.16379605 0.34390531 1.0 -0.16979969 0.16979969 0.33790167 1.0 -0.17580334 0.17580334 0.33189803 1.0 -0.18180698 0.18180698 0.32589438 1.0 -0.18781062 0.18781062 0.31989074 1.0 -0.19381426 0.19381426 0.31388710 1.0 -0.19981790 0.19981790 0.30788346 1.0 -0.20582155 0.20582155 0.30187982 1.0 -0.21182519 0.21182519 0.29587618 1.0 -0.21782883 0.21782883 0.28987253 1.0 -0.22383247 0.22383247 0.28386889 1.0 -0.22983611 0.22983611 0.27786525 1.0 -0.23583976 0.23583976 0.27186161 1.0 -0.24184340 0.24184340 0.26585797 1.0 -0.24784704 0.24784704 0.25985432 1.0 -0.25385068 0.25385068 0.25385068 1.0 -0.25385068 0.25385068 0.25385068 1.0 -0.24780662 0.24780662 0.24780662 1.0 -0.24176255 0.24176255 0.24176255 1.0 -0.23571849 0.23571849 0.23571849 1.0 -0.22967443 0.22967443 0.22967443 1.0 -0.22363036 0.22363036 0.22363036 1.0 -0.21758630 0.21758630 0.21758630 1.0 -0.21154223 0.21154223 0.21154223 1.0 -0.20549817 0.20549817 0.20549817 1.0 -0.19945411 0.19945411 0.19945411 1.0 -0.19341004 0.19341004 0.19341004 1.0 -0.18736598 0.18736598 0.18736598 1.0 -0.18132192 0.18132192 0.18132192 1.0 -0.17527785 0.17527785 0.17527785 1.0 -0.16923379 0.16923379 0.16923379 1.0 -0.16318972 0.16318972 0.16318972 1.0 -0.15714566 0.15714566 0.15714566 1.0 -0.15110160 0.15110160 0.15110160 1.0 -0.14505753 0.14505753 0.14505753 1.0 -0.13901347 0.13901347 0.13901347 1.0 -0.13296940 0.13296940 0.13296940 1.0 -0.12692534 0.12692534 0.12692534 1.0 -0.12088128 0.12088128 0.12088128 1.0 -0.11483721 0.11483721 0.11483721 1.0 -0.10879315 0.10879315 0.10879315 1.0 -0.10274909 0.10274909 0.10274909 1.0 -0.09670502 0.09670502 0.09670502 1.0 -0.09066096 0.09066096 0.09066096 1.0 -0.08461689 0.08461689 0.08461689 1.0 -0.07857283 0.07857283 0.07857283 1.0 -0.07252877 0.07252877 0.07252877 1.0 -0.06648470 0.06648470 0.06648470 1.0 -0.06044064 0.06044064 0.06044064 1.0 -0.05439657 0.05439657 0.05439657 1.0 -0.04835251 0.04835251 0.04835251 1.0 -0.04230845 0.04230845 0.04230845 1.0 -0.03626438 0.03626438 0.03626438 1.0 -0.03022032 0.03022032 0.03022032 1.0 -0.02417626 0.02417626 0.02417626 1.0 -0.01813219 0.01813219 0.01813219 1.0 -0.01208813 0.01208813 0.01208813 1.0 -0.00604406 0.00604406 0.00604406 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.04545455 0.04545455 -0.04545455 1.0 0.09090909 0.09090909 -0.09090909 1.0 0.13636364 0.13636364 -0.13636364 1.0 0.18181818 0.18181818 -0.18181818 1.0 0.22727273 0.22727273 -0.22727273 1.0 0.27272727 0.27272727 -0.27272727 1.0 0.31818182 0.31818182 -0.31818182 1.0 0.36363636 0.36363636 -0.36363636 1.0 0.40909091 0.40909091 -0.40909091 1.0 0.45454545 0.45454545 -0.45454545 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49399636 0.50600364 -0.49399636 1.0 0.48799272 0.51200728 -0.48799272 1.0 0.48198907 0.51801093 -0.48198907 1.0 0.47598543 0.52401457 -0.47598543 1.0 0.46998179 0.53001821 -0.46998179 1.0 0.46397815 0.53602185 -0.46397815 1.0 0.45797451 0.54202549 -0.45797451 1.0 0.45197086 0.54802914 -0.45197086 1.0 0.44596722 0.55403278 -0.44596722 1.0 0.43996358 0.56003642 -0.43996358 1.0 0.43395994 0.56604006 -0.43395994 1.0 0.42795630 0.57204370 -0.42795630 1.0 0.42195266 0.57804734 -0.42195266 1.0 0.41594901 0.58405099 -0.41594901 1.0 0.40994537 0.59005463 -0.40994537 1.0 0.40394173 0.59605827 -0.40394173 1.0 0.39793809 0.60206191 -0.39793809 1.0 0.39193445 0.60806555 -0.39193445 1.0 0.38593080 0.61406920 -0.38593080 1.0 0.37992716 0.62007284 -0.37992716 1.0 0.37392352 0.62607648 -0.37392352 1.0 0.36791988 0.63208012 -0.36791988 1.0 0.36191624 0.63808376 -0.36191624 1.0 0.35591259 0.64408741 -0.35591259 1.0 0.34990895 0.65009105 -0.34990895 1.0 0.34390531 0.65609469 -0.34390531 1.0 0.33790167 0.66209833 -0.33790167 1.0 0.33189803 0.66810197 -0.33189803 1.0 0.32589438 0.67410562 -0.32589438 1.0 0.31989074 0.68010926 -0.31989074 1.0 0.31388710 0.68611290 -0.31388710 1.0 0.30788346 0.69211654 -0.30788346 1.0 0.30187982 0.69812018 -0.30187982 1.0 0.29587618 0.70412382 -0.29587618 1.0 0.28987253 0.71012747 -0.28987253 1.0 0.28386889 0.71613111 -0.28386889 1.0 0.27786525 0.72213475 -0.27786525 1.0 0.27186161 0.72813839 -0.27186161 1.0 0.26585797 0.73414203 -0.26585797 1.0 0.25985432 0.74014568 -0.25985432 1.0 0.25385068 0.74614932 -0.25385068 1.0 0.25385068 0.74614932 -0.25385068 1.0 0.21154223 0.70512443 -0.21154223 1.0 0.16923379 0.66409955 -0.16923379 1.0 0.12692534 0.62307466 -0.12692534 1.0 0.08461689 0.58204977 -0.08461689 1.0 0.04230845 0.54102489 -0.04230845 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00595238 0.49404762 0.00595238 1.0 0.01190476 0.48809524 0.01190476 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02380952 0.47619048 0.02380952 1.0 0.02976190 0.47023810 0.02976190 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04166667 0.45833333 0.04166667 1.0 0.04761905 0.45238095 0.04761905 1.0 0.05357143 0.44642857 0.05357143 1.0 0.05952381 0.44047619 0.05952381 1.0 0.06547619 0.43452381 0.06547619 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07738095 0.42261905 0.07738095 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09523810 0.40476190 0.09523810 1.0 0.10119048 0.39880952 0.10119048 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11309524 0.38690476 0.11309524 1.0 0.11904762 0.38095238 0.11904762 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13095238 0.36904762 0.13095238 1.0 0.13690476 0.36309524 0.13690476 1.0 0.14285714 0.35714286 0.14285714 1.0 0.14880952 0.35119048 0.14880952 1.0 0.15476190 0.34523810 0.15476190 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17261905 0.32738095 0.17261905 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18452381 0.31547619 0.18452381 1.0 0.19047619 0.30952381 0.19047619 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20238095 0.29761905 0.20238095 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22023810 0.27976190 0.22023810 1.0 0.22619048 0.27380952 0.22619048 1.0 0.23214286 0.26785714 0.23214286 1.0 0.23809524 0.26190476 0.23809524 1.0 0.24404762 0.25595238 0.24404762 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.29166667 0.29166667 0.20704977 1.0 0.33333333 0.33333333 0.16409955 1.0 0.37500000 0.37500000 0.12114932 1.0 0.41666667 0.41666667 0.07819909 1.0 0.45833333 0.45833333 0.03524886 1.0 0.50000000 0.50000000 -0.00770136 1.0 0.50000000 0.50000000 -0.00770136 1.0 0.50000000 0.50000000 -0.01618927 1.0 0.50000000 0.50000000 -0.02467718 1.0 0.50000000 0.50000000 -0.03316509 1.0 0.50000000 0.50000000 -0.04165299 1.0 0.50000000 0.50000000 -0.05014090 1.0 0.50000000 0.50000000 -0.05862881 1.0 0.50000000 0.50000000 -0.06711672 1.0 0.50000000 0.50000000 -0.07560462 1.0 0.50000000 0.50000000 -0.08409253 1.0 0.50000000 0.50000000 -0.09258044 1.0 0.50000000 0.50000000 -0.10106835 1.0 0.50000000 0.50000000 -0.10955625 1.0 0.50000000 0.50000000 -0.11804416 1.0 0.50000000 0.50000000 -0.12653207 1.0 0.50000000 0.50000000 -0.13501998 1.0 0.50000000 0.50000000 -0.14350788 1.0 0.50000000 0.50000000 -0.15199579 1.0 0.50000000 0.50000000 -0.16048370 1.0 0.50000000 0.50000000 -0.16897161 1.0 0.50000000 0.50000000 -0.17745951 1.0 0.50000000 0.50000000 -0.18594742 1.0 0.50000000 0.50000000 -0.19443533 1.0 0.50000000 0.50000000 -0.20292324 1.0 0.50000000 0.50000000 -0.21141114 1.0 0.50000000 0.50000000 -0.21989905 1.0 0.50000000 0.50000000 -0.22838696 1.0 0.50000000 0.50000000 -0.23687487 1.0 0.50000000 0.50000000 -0.24536277 1.0 0.50000000 0.50000000 -0.25385068 1.0 0.50000000 0.50000000 -0.26233859 1.0 0.50000000 0.50000000 -0.27082650 1.0 0.50000000 0.50000000 -0.27931440 1.0 0.50000000 0.50000000 -0.28780231 1.0 0.50000000 0.50000000 -0.29629022 1.0 0.50000000 0.50000000 -0.30477813 1.0 0.50000000 0.50000000 -0.31326603 1.0 0.50000000 0.50000000 -0.32175394 1.0 0.50000000 0.50000000 -0.33024185 1.0 0.50000000 0.50000000 -0.33872976 1.0 0.50000000 0.50000000 -0.34721766 1.0 0.50000000 0.50000000 -0.35570557 1.0 0.50000000 0.50000000 -0.36419348 1.0 0.50000000 0.50000000 -0.37268139 1.0 0.50000000 0.50000000 -0.38116929 1.0 0.50000000 0.50000000 -0.38965720 1.0 0.50000000 0.50000000 -0.39814511 1.0 0.50000000 0.50000000 -0.40663302 1.0 0.50000000 0.50000000 -0.41512092 1.0 0.50000000 0.50000000 -0.42360883 1.0 0.50000000 0.50000000 -0.43209674 1.0 0.50000000 0.50000000 -0.44058465 1.0 0.50000000 0.50000000 -0.44907255 1.0 0.50000000 0.50000000 -0.45756046 1.0 0.50000000 0.50000000 -0.46604837 1.0 0.50000000 0.50000000 -0.47453628 1.0 0.50000000 0.50000000 -0.48302418 1.0 0.50000000 0.50000000 -0.49151209 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.04166667 0.04166667 0.45833333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.12500000 0.12500000 0.37500000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.20833333 0.20833333 0.29166667 1.0 0.25000000 0.25000000 0.25000000 1.0