! Pwscf input file created with ciftopw.py ! Compound: Ca3Ga8 &control calculation = 'bands' prefix = 'Ca3Ga8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.0920693625395010 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9470013034917337 celldm(5) = -0.9470013034917337 celldm(6) = 0.8940026069834675 nat = 11 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-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 343 0.00000000 0.00000000 0.00000000 1.0 -0.00676304 0.00676304 0.00676304 1.0 -0.01352608 0.01352608 0.01352608 1.0 -0.02028913 0.02028913 0.02028913 1.0 -0.02705217 0.02705217 0.02705217 1.0 -0.03381521 0.03381521 0.03381521 1.0 -0.04057825 0.04057825 0.04057825 1.0 -0.04734129 0.04734129 0.04734129 1.0 -0.05410434 0.05410434 0.05410434 1.0 -0.06086738 0.06086738 0.06086738 1.0 -0.06763042 0.06763042 0.06763042 1.0 -0.07439346 0.07439346 0.07439346 1.0 -0.08115650 0.08115650 0.08115650 1.0 -0.08791955 0.08791955 0.08791955 1.0 -0.09468259 0.09468259 0.09468259 1.0 -0.10144563 0.10144563 0.10144563 1.0 -0.10820867 0.10820867 0.10820867 1.0 -0.11497171 0.11497171 0.11497171 1.0 -0.12173476 0.12173476 0.12173476 1.0 -0.12849780 0.12849780 0.12849780 1.0 -0.13526084 0.13526084 0.13526084 1.0 -0.14202388 0.14202388 0.14202388 1.0 -0.14878692 0.14878692 0.14878692 1.0 -0.15554997 0.15554997 0.15554997 1.0 -0.16231301 0.16231301 0.16231301 1.0 -0.16907605 0.16907605 0.16907605 1.0 -0.17583909 0.17583909 0.17583909 1.0 -0.18260213 0.18260213 0.18260213 1.0 -0.18936517 0.18936517 0.18936517 1.0 -0.19612822 0.19612822 0.19612822 1.0 -0.20289126 0.20289126 0.20289126 1.0 -0.20965430 0.20965430 0.20965430 1.0 -0.21641734 0.21641734 0.21641734 1.0 -0.22318038 0.22318038 0.22318038 1.0 -0.22994343 0.22994343 0.22994343 1.0 -0.23670647 0.23670647 0.23670647 1.0 -0.24346951 0.24346951 0.24346951 1.0 -0.25023255 0.25023255 0.25023255 1.0 -0.25699559 0.25699559 0.25699559 1.0 -0.25699559 0.25699559 0.25699559 1.0 -0.25024547 0.25024547 0.26374572 1.0 -0.24349535 0.24349535 0.27049584 1.0 -0.23674523 0.23674523 0.27724596 1.0 -0.22999510 0.22999510 0.28399608 1.0 -0.22324498 0.22324498 0.29074621 1.0 -0.21649486 0.21649486 0.29749633 1.0 -0.20974474 0.20974474 0.30424645 1.0 -0.20299462 0.20299462 0.31099657 1.0 -0.19624449 0.19624449 0.31774670 1.0 -0.18949437 0.18949437 0.32449682 1.0 -0.18274425 0.18274425 0.33124694 1.0 -0.17599413 0.17599413 0.33799706 1.0 -0.16924400 0.16924400 0.34474719 1.0 -0.16249388 0.16249388 0.35149731 1.0 -0.15574376 0.15574376 0.35824743 1.0 -0.14899364 0.14899364 0.36499755 1.0 -0.14224351 0.14224351 0.37174767 1.0 -0.13549339 0.13549339 0.37849780 1.0 -0.12874327 0.12874327 0.38524792 1.0 -0.12199315 0.12199315 0.39199804 1.0 -0.11524302 0.11524302 0.39874816 1.0 -0.10849290 0.10849290 0.40549829 1.0 -0.10174278 0.10174278 0.41224841 1.0 -0.09499266 0.09499266 0.41899853 1.0 -0.08824254 0.08824254 0.42574865 1.0 -0.08149241 0.08149241 0.43249878 1.0 -0.07474229 0.07474229 0.43924890 1.0 -0.06799217 0.06799217 0.44599902 1.0 -0.06124205 0.06124205 0.45274914 1.0 -0.05449192 0.05449192 0.45949927 1.0 -0.04774180 0.04774180 0.46624939 1.0 -0.04099168 0.04099168 0.47299951 1.0 -0.03424156 0.03424156 0.47974963 1.0 -0.02749143 0.02749143 0.48649976 1.0 -0.02074131 0.02074131 0.49324988 1.0 -0.01399119 0.01399119 0.50000000 1.0 -0.01399119 0.01399119 0.50000000 1.0 -0.00699559 0.00699559 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03571429 0.03571429 0.46428571 1.0 0.07142857 0.07142857 0.42857143 1.0 0.10714286 0.10714286 0.39285714 1.0 0.14285714 0.14285714 0.35714286 1.0 0.17857143 0.17857143 0.32142857 1.0 0.21428571 0.21428571 0.28571429 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24324324 0.25675676 0.24324324 1.0 0.23648649 0.26351351 0.23648649 1.0 0.22972973 0.27027027 0.22972973 1.0 0.22297297 0.27702703 0.22297297 1.0 0.21621622 0.28378378 0.21621622 1.0 0.20945946 0.29054054 0.20945946 1.0 0.20270270 0.29729730 0.20270270 1.0 0.19594595 0.30405405 0.19594595 1.0 0.18918919 0.31081081 0.18918919 1.0 0.18243243 0.31756757 0.18243243 1.0 0.17567568 0.32432432 0.17567568 1.0 0.16891892 0.33108108 0.16891892 1.0 0.16216216 0.33783784 0.16216216 1.0 0.15540541 0.34459459 0.15540541 1.0 0.14864865 0.35135135 0.14864865 1.0 0.14189189 0.35810811 0.14189189 1.0 0.13513514 0.36486486 0.13513514 1.0 0.12837838 0.37162162 0.12837838 1.0 0.12162162 0.37837838 0.12162162 1.0 0.11486486 0.38513514 0.11486486 1.0 0.10810811 0.39189189 0.10810811 1.0 0.10135135 0.39864865 0.10135135 1.0 0.09459459 0.40540541 0.09459459 1.0 0.08783784 0.41216216 0.08783784 1.0 0.08108108 0.41891892 0.08108108 1.0 0.07432432 0.42567568 0.07432432 1.0 0.06756757 0.43243243 0.06756757 1.0 0.06081081 0.43918919 0.06081081 1.0 0.05405405 0.44594595 0.05405405 1.0 0.04729730 0.45270270 0.04729730 1.0 0.04054054 0.45945946 0.04054054 1.0 0.03378378 0.46621622 0.03378378 1.0 0.02702703 0.47297297 0.02702703 1.0 0.02027027 0.47972973 0.02027027 1.0 0.01351351 0.48648649 0.01351351 1.0 0.00675676 0.49324324 0.00675676 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.03671366 0.53471492 -0.03671366 1.0 0.07342731 0.56942983 -0.07342731 1.0 0.11014097 0.60414475 -0.11014097 1.0 0.14685463 0.63885966 -0.14685463 1.0 0.18356828 0.67357458 -0.18356828 1.0 0.22028194 0.70828949 -0.22028194 1.0 0.25699559 0.74300441 -0.25699559 1.0 0.25699559 0.74300441 -0.25699559 1.0 0.26374572 0.73625428 -0.26374572 1.0 0.27049584 0.72950416 -0.27049584 1.0 0.27724596 0.72275404 -0.27724596 1.0 0.28399608 0.71600392 -0.28399608 1.0 0.29074621 0.70925379 -0.29074621 1.0 0.29749633 0.70250367 -0.29749633 1.0 0.30424645 0.69575355 -0.30424645 1.0 0.31099657 0.68900343 -0.31099657 1.0 0.31774670 0.68225330 -0.31774670 1.0 0.32449682 0.67550318 -0.32449682 1.0 0.33124694 0.66875306 -0.33124694 1.0 0.33799706 0.66200294 -0.33799706 1.0 0.34474719 0.65525281 -0.34474719 1.0 0.35149731 0.64850269 -0.35149731 1.0 0.35824743 0.64175257 -0.35824743 1.0 0.36499755 0.63500245 -0.36499755 1.0 0.37174767 0.62825233 -0.37174767 1.0 0.37849780 0.62150220 -0.37849780 1.0 0.38524792 0.61475208 -0.38524792 1.0 0.39199804 0.60800196 -0.39199804 1.0 0.39874816 0.60125184 -0.39874816 1.0 0.40549829 0.59450171 -0.40549829 1.0 0.41224841 0.58775159 -0.41224841 1.0 0.41899853 0.58100147 -0.41899853 1.0 0.42574865 0.57425135 -0.42574865 1.0 0.43249878 0.56750122 -0.43249878 1.0 0.43924890 0.56075110 -0.43924890 1.0 0.44599902 0.55400098 -0.44599902 1.0 0.45274914 0.54725086 -0.45274914 1.0 0.45949927 0.54050073 -0.45949927 1.0 0.46624939 0.53375061 -0.46624939 1.0 0.47299951 0.52700049 -0.47299951 1.0 0.47974963 0.52025037 -0.47974963 1.0 0.48649976 0.51350024 -0.48649976 1.0 0.49324988 0.50675012 -0.49324988 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.46153846 0.46153846 -0.46153846 1.0 0.42307692 0.42307692 -0.42307692 1.0 0.38461538 0.38461538 -0.38461538 1.0 0.34615385 0.34615385 -0.34615385 1.0 0.30769231 0.30769231 -0.30769231 1.0 0.26923077 0.26923077 -0.26923077 1.0 0.23076923 0.23076923 -0.23076923 1.0 0.19230769 0.19230769 -0.19230769 1.0 0.15384615 0.15384615 -0.15384615 1.0 0.11538462 0.11538462 -0.11538462 1.0 0.07692308 0.07692308 -0.07692308 1.0 0.03846154 0.03846154 -0.03846154 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00676304 -0.00676304 0.00676304 1.0 0.01352608 -0.01352608 0.01352608 1.0 0.02028913 -0.02028913 0.02028913 1.0 0.02705217 -0.02705217 0.02705217 1.0 0.03381521 -0.03381521 0.03381521 1.0 0.04057825 -0.04057825 0.04057825 1.0 0.04734129 -0.04734129 0.04734129 1.0 0.05410434 -0.05410434 0.05410434 1.0 0.06086738 -0.06086738 0.06086738 1.0 0.06763042 -0.06763042 0.06763042 1.0 0.07439346 -0.07439346 0.07439346 1.0 0.08115650 -0.08115650 0.08115650 1.0 0.08791955 -0.08791955 0.08791955 1.0 0.09468259 -0.09468259 0.09468259 1.0 0.10144563 -0.10144563 0.10144563 1.0 0.10820867 -0.10820867 0.10820867 1.0 0.11497171 -0.11497171 0.11497171 1.0 0.12173476 -0.12173476 0.12173476 1.0 0.12849780 -0.12849780 0.12849780 1.0 0.13526084 -0.13526084 0.13526084 1.0 0.14202388 -0.14202388 0.14202388 1.0 0.14878692 -0.14878692 0.14878692 1.0 0.15554997 -0.15554997 0.15554997 1.0 0.16231301 -0.16231301 0.16231301 1.0 0.16907605 -0.16907605 0.16907605 1.0 0.17583909 -0.17583909 0.17583909 1.0 0.18260213 -0.18260213 0.18260213 1.0 0.18936517 -0.18936517 0.18936517 1.0 0.19612822 -0.19612822 0.19612822 1.0 0.20289126 -0.20289126 0.20289126 1.0 0.20965430 -0.20965430 0.20965430 1.0 0.21641734 -0.21641734 0.21641734 1.0 0.22318038 -0.22318038 0.22318038 1.0 0.22994343 -0.22994343 0.22994343 1.0 0.23670647 -0.23670647 0.23670647 1.0 0.24346951 -0.24346951 0.24346951 1.0 0.25023255 -0.25023255 0.25023255 1.0 0.25699559 -0.25699559 0.25699559 1.0 0.25699559 -0.25699559 0.25699559 1.0 0.29171051 -0.22028194 0.22028194 1.0 0.32642542 -0.18356828 0.18356828 1.0 0.36114034 -0.14685463 0.14685463 1.0 0.39585525 -0.11014097 0.11014097 1.0 0.43057017 -0.07342731 0.07342731 1.0 0.46528508 -0.03671366 0.03671366 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49324324 0.00675676 0.00675676 1.0 0.48648649 0.01351351 0.01351351 1.0 0.47972973 0.02027027 0.02027027 1.0 0.47297297 0.02702703 0.02702703 1.0 0.46621622 0.03378378 0.03378378 1.0 0.45945946 0.04054054 0.04054054 1.0 0.45270270 0.04729730 0.04729730 1.0 0.44594595 0.05405405 0.05405405 1.0 0.43918919 0.06081081 0.06081081 1.0 0.43243243 0.06756757 0.06756757 1.0 0.42567568 0.07432432 0.07432432 1.0 0.41891892 0.08108108 0.08108108 1.0 0.41216216 0.08783784 0.08783784 1.0 0.40540541 0.09459459 0.09459459 1.0 0.39864865 0.10135135 0.10135135 1.0 0.39189189 0.10810811 0.10810811 1.0 0.38513514 0.11486486 0.11486486 1.0 0.37837838 0.12162162 0.12162162 1.0 0.37162162 0.12837838 0.12837838 1.0 0.36486486 0.13513514 0.13513514 1.0 0.35810811 0.14189189 0.14189189 1.0 0.35135135 0.14864865 0.14864865 1.0 0.34459459 0.15540541 0.15540541 1.0 0.33783784 0.16216216 0.16216216 1.0 0.33108108 0.16891892 0.16891892 1.0 0.32432432 0.17567568 0.17567568 1.0 0.31756757 0.18243243 0.18243243 1.0 0.31081081 0.18918919 0.18918919 1.0 0.30405405 0.19594595 0.19594595 1.0 0.29729730 0.20270270 0.20270270 1.0 0.29054054 0.20945946 0.20945946 1.0 0.28378378 0.21621622 0.21621622 1.0 0.27702703 0.22297297 0.22297297 1.0 0.27027027 0.22972973 0.22972973 1.0 0.26351351 0.23648649 0.23648649 1.0 0.25675676 0.24324324 0.24324324 1.0 0.25000000 0.25000000 0.25000000 1.0 0.01399119 -0.01399119 0.50000000 1.0 0.02074131 -0.02074131 0.49324988 1.0 0.02749143 -0.02749143 0.48649976 1.0 0.03424156 -0.03424156 0.47974963 1.0 0.04099168 -0.04099168 0.47299951 1.0 0.04774180 -0.04774180 0.46624939 1.0 0.05449192 -0.05449192 0.45949927 1.0 0.06124205 -0.06124205 0.45274914 1.0 0.06799217 -0.06799217 0.44599902 1.0 0.07474229 -0.07474229 0.43924890 1.0 0.08149241 -0.08149241 0.43249878 1.0 0.08824254 -0.08824254 0.42574865 1.0 0.09499266 -0.09499266 0.41899853 1.0 0.10174278 -0.10174278 0.41224841 1.0 0.10849290 -0.10849290 0.40549829 1.0 0.11524302 -0.11524302 0.39874816 1.0 0.12199315 -0.12199315 0.39199804 1.0 0.12874327 -0.12874327 0.38524792 1.0 0.13549339 -0.13549339 0.37849780 1.0 0.14224351 -0.14224351 0.37174767 1.0 0.14899364 -0.14899364 0.36499755 1.0 0.15574376 -0.15574376 0.35824743 1.0 0.16249388 -0.16249388 0.35149731 1.0 0.16924400 -0.16924400 0.34474719 1.0 0.17599413 -0.17599413 0.33799706 1.0 0.18274425 -0.18274425 0.33124694 1.0 0.18949437 -0.18949437 0.32449682 1.0 0.19624449 -0.19624449 0.31774670 1.0 0.20299462 -0.20299462 0.31099657 1.0 0.20974474 -0.20974474 0.30424645 1.0 0.21649486 -0.21649486 0.29749633 1.0 0.22324498 -0.22324498 0.29074621 1.0 0.22999510 -0.22999510 0.28399608 1.0 0.23674523 -0.23674523 0.27724596 1.0 0.24349535 -0.24349535 0.27049584 1.0 0.25024547 -0.25024547 0.26374572 1.0 0.25699559 -0.25699559 0.25699559 1.0 0.74300441 0.25699559 -0.25699559 1.0 0.73625428 0.26374572 -0.26374572 1.0 0.72950416 0.27049584 -0.27049584 1.0 0.72275404 0.27724596 -0.27724596 1.0 0.71600392 0.28399608 -0.28399608 1.0 0.70925379 0.29074621 -0.29074621 1.0 0.70250367 0.29749633 -0.29749633 1.0 0.69575355 0.30424645 -0.30424645 1.0 0.68900343 0.31099657 -0.31099657 1.0 0.68225330 0.31774670 -0.31774670 1.0 0.67550318 0.32449682 -0.32449682 1.0 0.66875306 0.33124694 -0.33124694 1.0 0.66200294 0.33799706 -0.33799706 1.0 0.65525281 0.34474719 -0.34474719 1.0 0.64850269 0.35149731 -0.35149731 1.0 0.64175257 0.35824743 -0.35824743 1.0 0.63500245 0.36499755 -0.36499755 1.0 0.62825233 0.37174767 -0.37174767 1.0 0.62150220 0.37849780 -0.37849780 1.0 0.61475208 0.38524792 -0.38524792 1.0 0.60800196 0.39199804 -0.39199804 1.0 0.60125184 0.39874816 -0.39874816 1.0 0.59450171 0.40549829 -0.40549829 1.0 0.58775159 0.41224841 -0.41224841 1.0 0.58100147 0.41899853 -0.41899853 1.0 0.57425135 0.42574865 -0.42574865 1.0 0.56750122 0.43249878 -0.43249878 1.0 0.56075110 0.43924890 -0.43924890 1.0 0.55400098 0.44599902 -0.44599902 1.0 0.54725086 0.45274914 -0.45274914 1.0 0.54050073 0.45949927 -0.45949927 1.0 0.53375061 0.46624939 -0.46624939 1.0 0.52700049 0.47299951 -0.47299951 1.0 0.52025037 0.47974963 -0.47974963 1.0 0.51350024 0.48649976 -0.48649976 1.0 0.50675012 0.49324988 -0.49324988 1.0 0.50000000 0.50000000 -0.50000000 1.0