! Pwscf input file created with ciftopw.py ! Compound: Ca3(AlGe)2 &control calculation = 'bands' prefix = 'Ca3xAlGex2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.4515655747485141 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9126985292420909 celldm(5) = -0.8899899935597959 celldm(6) = 0.8026885228018871 nat = 7 ntyp = 3 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-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 352 0.00000000 0.00000000 0.00000000 1.0 -0.00639286 0.00639286 0.00639286 1.0 -0.01278571 0.01278571 0.01278571 1.0 -0.01917857 0.01917857 0.01917857 1.0 -0.02557143 0.02557143 0.02557143 1.0 -0.03196428 0.03196428 0.03196428 1.0 -0.03835714 0.03835714 0.03835714 1.0 -0.04475000 0.04475000 0.04475000 1.0 -0.05114285 0.05114285 0.05114285 1.0 -0.05753571 0.05753571 0.05753571 1.0 -0.06392857 0.06392857 0.06392857 1.0 -0.07032142 0.07032142 0.07032142 1.0 -0.07671428 0.07671428 0.07671428 1.0 -0.08310714 0.08310714 0.08310714 1.0 -0.08949999 0.08949999 0.08949999 1.0 -0.09589285 0.09589285 0.09589285 1.0 -0.10228571 0.10228571 0.10228571 1.0 -0.10867856 0.10867856 0.10867856 1.0 -0.11507142 0.11507142 0.11507142 1.0 -0.12146428 0.12146428 0.12146428 1.0 -0.12785713 0.12785713 0.12785713 1.0 -0.13424999 0.13424999 0.13424999 1.0 -0.14064285 0.14064285 0.14064285 1.0 -0.14703570 0.14703570 0.14703570 1.0 -0.15342856 0.15342856 0.15342856 1.0 -0.15982142 0.15982142 0.15982142 1.0 -0.16621427 0.16621427 0.16621427 1.0 -0.17260713 0.17260713 0.17260713 1.0 -0.17899998 0.17899998 0.17899998 1.0 -0.18539284 0.18539284 0.18539284 1.0 -0.19178570 0.19178570 0.19178570 1.0 -0.19817855 0.19817855 0.19817855 1.0 -0.20457141 0.20457141 0.20457141 1.0 -0.21096427 0.21096427 0.21096427 1.0 -0.21735712 0.21735712 0.21735712 1.0 -0.22374998 0.22374998 0.22374998 1.0 -0.23014284 0.23014284 0.23014284 1.0 -0.23653569 0.23653569 0.23653569 1.0 -0.24292855 0.24292855 0.24292855 1.0 -0.24932141 0.24932141 0.24932141 1.0 -0.25571426 0.25571426 0.25571426 1.0 -0.26210712 0.26210712 0.26210712 1.0 -0.26210712 0.26210712 0.26210712 1.0 -0.25499368 0.25499368 0.26922056 1.0 -0.24788023 0.24788023 0.27633401 1.0 -0.24076679 0.24076679 0.28344745 1.0 -0.23365335 0.23365335 0.29056089 1.0 -0.22653991 0.22653991 0.29767434 1.0 -0.21942646 0.21942646 0.30478778 1.0 -0.21231302 0.21231302 0.31190122 1.0 -0.20519958 0.20519958 0.31901466 1.0 -0.19808613 0.19808613 0.32612811 1.0 -0.19097269 0.19097269 0.33324155 1.0 -0.18385925 0.18385925 0.34035499 1.0 -0.17674580 0.17674580 0.34746844 1.0 -0.16963236 0.16963236 0.35458188 1.0 -0.16251892 0.16251892 0.36169532 1.0 -0.15540548 0.15540548 0.36880877 1.0 -0.14829203 0.14829203 0.37592221 1.0 -0.14117859 0.14117859 0.38303565 1.0 -0.13406515 0.13406515 0.39014910 1.0 -0.12695170 0.12695170 0.39726254 1.0 -0.11983826 0.11983826 0.40437598 1.0 -0.11272482 0.11272482 0.41148942 1.0 -0.10561137 0.10561137 0.41860287 1.0 -0.09849793 0.09849793 0.42571631 1.0 -0.09138449 0.09138449 0.43282975 1.0 -0.08427105 0.08427105 0.43994320 1.0 -0.07715760 0.07715760 0.44705664 1.0 -0.07004416 0.07004416 0.45417008 1.0 -0.06293072 0.06293072 0.46128353 1.0 -0.05581727 0.05581727 0.46839697 1.0 -0.04870383 0.04870383 0.47551041 1.0 -0.04159039 0.04159039 0.48262385 1.0 -0.03447694 0.03447694 0.48973730 1.0 -0.02736350 0.02736350 0.49685074 1.0 -0.02736350 0.02736350 0.49685074 1.0 -0.01824233 0.01824233 0.49790049 1.0 -0.00912117 0.00912117 0.49895025 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02777778 0.02777778 0.47222222 1.0 0.05555556 0.05555556 0.44444444 1.0 0.08333333 0.08333333 0.41666667 1.0 0.11111111 0.11111111 0.38888889 1.0 0.13888889 0.13888889 0.36111111 1.0 0.16666667 0.16666667 0.33333333 1.0 0.19444444 0.19444444 0.30555556 1.0 0.22222222 0.22222222 0.27777778 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24285714 0.25714286 0.24285714 1.0 0.23571429 0.26428571 0.23571429 1.0 0.22857143 0.27142857 0.22857143 1.0 0.22142857 0.27857143 0.22142857 1.0 0.21428571 0.28571429 0.21428571 1.0 0.20714286 0.29285714 0.20714286 1.0 0.20000000 0.30000000 0.20000000 1.0 0.19285714 0.30714286 0.19285714 1.0 0.18571429 0.31428571 0.18571429 1.0 0.17857143 0.32142857 0.17857143 1.0 0.17142857 0.32857143 0.17142857 1.0 0.16428571 0.33571429 0.16428571 1.0 0.15714286 0.34285714 0.15714286 1.0 0.15000000 0.35000000 0.15000000 1.0 0.14285714 0.35714286 0.14285714 1.0 0.13571429 0.36428571 0.13571429 1.0 0.12857143 0.37142857 0.12857143 1.0 0.12142857 0.37857143 0.12142857 1.0 0.11428571 0.38571429 0.11428571 1.0 0.10714286 0.39285714 0.10714286 1.0 0.10000000 0.40000000 0.10000000 1.0 0.09285714 0.40714286 0.09285714 1.0 0.08571429 0.41428571 0.08571429 1.0 0.07857143 0.42142857 0.07857143 1.0 0.07142857 0.42857143 0.07142857 1.0 0.06428571 0.43571429 0.06428571 1.0 0.05714286 0.44285714 0.05714286 1.0 0.05000000 0.45000000 0.05000000 1.0 0.04285714 0.45714286 0.04285714 1.0 0.03571429 0.46428571 0.03571429 1.0 0.02857143 0.47142857 0.02857143 1.0 0.02142857 0.47857143 0.02142857 1.0 0.01428571 0.48571429 0.01428571 1.0 0.00714286 0.49285714 0.00714286 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.02912301 0.52643254 -0.02912301 1.0 0.05824603 0.55286508 -0.05824603 1.0 0.08736904 0.57929763 -0.08736904 1.0 0.11649205 0.60573017 -0.11649205 1.0 0.14561507 0.63216271 -0.14561507 1.0 0.17473808 0.65859525 -0.17473808 1.0 0.20386109 0.68502779 -0.20386109 1.0 0.23298411 0.71146034 -0.23298411 1.0 0.26210712 0.73789288 -0.26210712 1.0 0.26210712 0.73789288 -0.26210712 1.0 0.26853666 0.73146334 -0.26853666 1.0 0.27496620 0.72503380 -0.27496620 1.0 0.28139573 0.71860427 -0.28139573 1.0 0.28782527 0.71217473 -0.28782527 1.0 0.29425481 0.70574519 -0.29425481 1.0 0.30068434 0.69931566 -0.30068434 1.0 0.30711388 0.69288612 -0.30711388 1.0 0.31354342 0.68645658 -0.31354342 1.0 0.31997296 0.68002704 -0.31997296 1.0 0.32640249 0.67359751 -0.32640249 1.0 0.33283203 0.66716797 -0.33283203 1.0 0.33926157 0.66073843 -0.33926157 1.0 0.34569111 0.65430889 -0.34569111 1.0 0.35212064 0.64787936 -0.35212064 1.0 0.35855018 0.64144982 -0.35855018 1.0 0.36497972 0.63502028 -0.36497972 1.0 0.37140925 0.62859075 -0.37140925 1.0 0.37783879 0.62216121 -0.37783879 1.0 0.38426833 0.61573167 -0.38426833 1.0 0.39069787 0.60930213 -0.39069787 1.0 0.39712740 0.60287260 -0.39712740 1.0 0.40355694 0.59644306 -0.40355694 1.0 0.40998648 0.59001352 -0.40998648 1.0 0.41641602 0.58358398 -0.41641602 1.0 0.42284555 0.57715445 -0.42284555 1.0 0.42927509 0.57072491 -0.42927509 1.0 0.43570463 0.56429537 -0.43570463 1.0 0.44213416 0.55786584 -0.44213416 1.0 0.44856370 0.55143630 -0.44856370 1.0 0.45499324 0.54500676 -0.45499324 1.0 0.46142278 0.53857722 -0.46142278 1.0 0.46785231 0.53214769 -0.46785231 1.0 0.47428185 0.52571815 -0.47428185 1.0 0.48071139 0.51928861 -0.48071139 1.0 0.48714093 0.51285907 -0.48714093 1.0 0.49357046 0.50642954 -0.49357046 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.47058824 0.47058824 -0.47058824 1.0 0.44117647 0.44117647 -0.44117647 1.0 0.41176471 0.41176471 -0.41176471 1.0 0.38235294 0.38235294 -0.38235294 1.0 0.35294118 0.35294118 -0.35294118 1.0 0.32352941 0.32352941 -0.32352941 1.0 0.29411765 0.29411765 -0.29411765 1.0 0.26470588 0.26470588 -0.26470588 1.0 0.23529412 0.23529412 -0.23529412 1.0 0.20588235 0.20588235 -0.20588235 1.0 0.17647059 0.17647059 -0.17647059 1.0 0.14705882 0.14705882 -0.14705882 1.0 0.11764706 0.11764706 -0.11764706 1.0 0.08823529 0.08823529 -0.08823529 1.0 0.05882353 0.05882353 -0.05882353 1.0 0.02941176 0.02941176 -0.02941176 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00716909 -0.00716909 0.00716909 1.0 0.01433818 -0.01433818 0.01433818 1.0 0.02150727 -0.02150727 0.02150727 1.0 0.02867637 -0.02867637 0.02867637 1.0 0.03584546 -0.03584546 0.03584546 1.0 0.04301455 -0.04301455 0.04301455 1.0 0.05018364 -0.05018364 0.05018364 1.0 0.05735273 -0.05735273 0.05735273 1.0 0.06452182 -0.06452182 0.06452182 1.0 0.07169091 -0.07169091 0.07169091 1.0 0.07886000 -0.07886000 0.07886000 1.0 0.08602910 -0.08602910 0.08602910 1.0 0.09319819 -0.09319819 0.09319819 1.0 0.10036728 -0.10036728 0.10036728 1.0 0.10753637 -0.10753637 0.10753637 1.0 0.11470546 -0.11470546 0.11470546 1.0 0.12187455 -0.12187455 0.12187455 1.0 0.12904364 -0.12904364 0.12904364 1.0 0.13621274 -0.13621274 0.13621274 1.0 0.14338183 -0.14338183 0.14338183 1.0 0.15055092 -0.15055092 0.15055092 1.0 0.15772001 -0.15772001 0.15772001 1.0 0.16488910 -0.16488910 0.16488910 1.0 0.17205819 -0.17205819 0.17205819 1.0 0.17922728 -0.17922728 0.17922728 1.0 0.18639638 -0.18639638 0.18639638 1.0 0.19356547 -0.19356547 0.19356547 1.0 0.20073456 -0.20073456 0.20073456 1.0 0.20790365 -0.20790365 0.20790365 1.0 0.21507274 -0.21507274 0.21507274 1.0 0.22224183 -0.22224183 0.22224183 1.0 0.22941092 -0.22941092 0.22941092 1.0 0.23658001 -0.23658001 0.23658001 1.0 0.24374911 -0.24374911 0.24374911 1.0 0.25091820 -0.25091820 0.25091820 1.0 0.25808729 -0.25808729 0.25808729 1.0 0.26525638 -0.26525638 0.26525638 1.0 0.26525638 -0.26525638 0.26525638 1.0 0.29133900 -0.23578345 0.23578345 1.0 0.31742163 -0.20631052 0.20631052 1.0 0.34350425 -0.17683759 0.17683759 1.0 0.36958688 -0.14736466 0.14736466 1.0 0.39566950 -0.11789172 0.11789172 1.0 0.42175213 -0.08841879 0.08841879 1.0 0.44783475 -0.05894586 0.05894586 1.0 0.47391738 -0.02947293 0.02947293 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49358974 0.00641026 0.00641026 1.0 0.48717949 0.01282051 0.01282051 1.0 0.48076923 0.01923077 0.01923077 1.0 0.47435897 0.02564103 0.02564103 1.0 0.46794872 0.03205128 0.03205128 1.0 0.46153846 0.03846154 0.03846154 1.0 0.45512821 0.04487179 0.04487179 1.0 0.44871795 0.05128205 0.05128205 1.0 0.44230769 0.05769231 0.05769231 1.0 0.43589744 0.06410256 0.06410256 1.0 0.42948718 0.07051282 0.07051282 1.0 0.42307692 0.07692308 0.07692308 1.0 0.41666667 0.08333333 0.08333333 1.0 0.41025641 0.08974359 0.08974359 1.0 0.40384615 0.09615385 0.09615385 1.0 0.39743590 0.10256410 0.10256410 1.0 0.39102564 0.10897436 0.10897436 1.0 0.38461538 0.11538462 0.11538462 1.0 0.37820513 0.12179487 0.12179487 1.0 0.37179487 0.12820513 0.12820513 1.0 0.36538462 0.13461538 0.13461538 1.0 0.35897436 0.14102564 0.14102564 1.0 0.35256410 0.14743590 0.14743590 1.0 0.34615385 0.15384615 0.15384615 1.0 0.33974359 0.16025641 0.16025641 1.0 0.33333333 0.16666667 0.16666667 1.0 0.32692308 0.17307692 0.17307692 1.0 0.32051282 0.17948718 0.17948718 1.0 0.31410256 0.18589744 0.18589744 1.0 0.30769231 0.19230769 0.19230769 1.0 0.30128205 0.19871795 0.19871795 1.0 0.29487179 0.20512821 0.20512821 1.0 0.28846154 0.21153846 0.21153846 1.0 0.28205128 0.21794872 0.21794872 1.0 0.27564103 0.22435897 0.22435897 1.0 0.26923077 0.23076923 0.23076923 1.0 0.26282051 0.23717949 0.23717949 1.0 0.25641026 0.24358974 0.24358974 1.0 0.25000000 0.25000000 0.25000000 1.0 0.02736350 -0.02736350 0.50314926 1.0 0.03379304 -0.03379304 0.49671972 1.0 0.04022258 -0.04022258 0.49029018 1.0 0.04665211 -0.04665211 0.48386065 1.0 0.05308165 -0.05308165 0.47743111 1.0 0.05951119 -0.05951119 0.47100157 1.0 0.06594072 -0.06594072 0.46457204 1.0 0.07237026 -0.07237026 0.45814250 1.0 0.07879980 -0.07879980 0.45171296 1.0 0.08522934 -0.08522934 0.44528342 1.0 0.09165887 -0.09165887 0.43885389 1.0 0.09808841 -0.09808841 0.43242435 1.0 0.10451795 -0.10451795 0.42599481 1.0 0.11094749 -0.11094749 0.41956527 1.0 0.11737702 -0.11737702 0.41313574 1.0 0.12380656 -0.12380656 0.40670620 1.0 0.13023610 -0.13023610 0.40027666 1.0 0.13666563 -0.13666563 0.39384713 1.0 0.14309517 -0.14309517 0.38741759 1.0 0.14952471 -0.14952471 0.38098805 1.0 0.15595425 -0.15595425 0.37455851 1.0 0.16238378 -0.16238378 0.36812898 1.0 0.16881332 -0.16881332 0.36169944 1.0 0.17524286 -0.17524286 0.35526990 1.0 0.18167240 -0.18167240 0.34884036 1.0 0.18810193 -0.18810193 0.34241083 1.0 0.19453147 -0.19453147 0.33598129 1.0 0.20096101 -0.20096101 0.32955175 1.0 0.20739054 -0.20739054 0.32312222 1.0 0.21382008 -0.21382008 0.31669268 1.0 0.22024962 -0.22024962 0.31026314 1.0 0.22667916 -0.22667916 0.30383360 1.0 0.23310869 -0.23310869 0.29740407 1.0 0.23953823 -0.23953823 0.29097453 1.0 0.24596777 -0.24596777 0.28454499 1.0 0.25239731 -0.25239731 0.27811545 1.0 0.25882684 -0.25882684 0.27168592 1.0 0.26525638 -0.26525638 0.26525638 1.0 0.73474362 0.26525638 -0.26525638 1.0 0.72763018 0.27236982 -0.27236982 1.0 0.72051673 0.27948327 -0.27948327 1.0 0.71340329 0.28659671 -0.28659671 1.0 0.70628985 0.29371015 -0.29371015 1.0 0.69917640 0.30082360 -0.30082360 1.0 0.69206296 0.30793704 -0.30793704 1.0 0.68494952 0.31505048 -0.31505048 1.0 0.67783608 0.32216392 -0.32216392 1.0 0.67072263 0.32927737 -0.32927737 1.0 0.66360919 0.33639081 -0.33639081 1.0 0.65649575 0.34350425 -0.34350425 1.0 0.64938230 0.35061770 -0.35061770 1.0 0.64226886 0.35773114 -0.35773114 1.0 0.63515542 0.36484458 -0.36484458 1.0 0.62804197 0.37195803 -0.37195803 1.0 0.62092853 0.37907147 -0.37907147 1.0 0.61381509 0.38618491 -0.38618491 1.0 0.60670165 0.39329835 -0.39329835 1.0 0.59958820 0.40041180 -0.40041180 1.0 0.59247476 0.40752524 -0.40752524 1.0 0.58536132 0.41463868 -0.41463868 1.0 0.57824787 0.42175213 -0.42175213 1.0 0.57113443 0.42886557 -0.42886557 1.0 0.56402099 0.43597901 -0.43597901 1.0 0.55690754 0.44309246 -0.44309246 1.0 0.54979410 0.45020590 -0.45020590 1.0 0.54268066 0.45731934 -0.45731934 1.0 0.53556722 0.46443278 -0.46443278 1.0 0.52845377 0.47154623 -0.47154623 1.0 0.52134033 0.47865967 -0.47865967 1.0 0.51422689 0.48577311 -0.48577311 1.0 0.50711344 0.49288656 -0.49288656 1.0 0.50000000 0.50000000 -0.50000000 1.0