! Pwscf input file created with ciftopw.py ! Compound: Sr(CdGa)2 &control calculation = 'bands' prefix = 'SrxCdGax2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3732910651484040 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7618328277944166 celldm(5) = -0.7618328277944166 celldm(6) = 0.5236656555888333 nat = 5 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.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 320 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01000000 1.0 -0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.03000000 1.0 -0.00000000 0.00000000 0.04000000 1.0 -0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.07000000 1.0 -0.00000000 0.00000000 0.08000000 1.0 0.00000000 -0.00000000 0.09000000 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.11000000 1.0 0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.13000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.15000000 1.0 -0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.17000000 1.0 0.00000000 -0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.19000000 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.21000000 1.0 -0.00000000 0.00000000 0.22000000 1.0 -0.00000000 0.00000000 0.23000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.27000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.29000000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31000000 1.0 -0.00000000 0.00000000 0.32000000 1.0 -0.00000000 0.00000000 0.33000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 -0.00000000 0.36000000 1.0 0.00000000 -0.00000000 0.37000000 1.0 0.00000000 0.00000000 0.38000000 1.0 -0.00000000 0.00000000 0.39000000 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.41000000 1.0 -0.00000000 0.00000000 0.42000000 1.0 -0.00000000 0.00000000 0.43000000 1.0 -0.00000000 0.00000000 0.44000000 1.0 -0.00000000 0.00000000 0.45000000 1.0 -0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.47000000 1.0 0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.49000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00976950 0.00976950 0.50000000 1.0 -0.01953900 0.01953900 0.50000000 1.0 -0.02930849 0.02930849 0.50000000 1.0 -0.03907799 0.03907799 0.50000000 1.0 -0.04884749 0.04884749 0.50000000 1.0 -0.05861699 0.05861699 0.50000000 1.0 -0.06838648 0.06838648 0.50000000 1.0 -0.07815598 0.07815598 0.50000000 1.0 -0.07815598 0.07815598 0.50000000 1.0 -0.08518672 0.08518672 0.49296927 1.0 -0.09221745 0.09221745 0.48593853 1.0 -0.09924818 0.09924818 0.47890780 1.0 -0.10627892 0.10627892 0.47187707 1.0 -0.11330965 0.11330965 0.46484633 1.0 -0.12034038 0.12034038 0.45781560 1.0 -0.12737112 0.12737112 0.45078486 1.0 -0.13440185 0.13440185 0.44375413 1.0 -0.14143259 0.14143259 0.43672340 1.0 -0.14846332 0.14846332 0.42969266 1.0 -0.15549405 0.15549405 0.42266193 1.0 -0.16252479 0.16252479 0.41563120 1.0 -0.16955552 0.16955552 0.40860046 1.0 -0.17658625 0.17658625 0.40156973 1.0 -0.18361699 0.18361699 0.39453900 1.0 -0.19064772 0.19064772 0.38750826 1.0 -0.19767845 0.19767845 0.38047753 1.0 -0.20470919 0.20470919 0.37344679 1.0 -0.21173992 0.21173992 0.36641606 1.0 -0.21877065 0.21877065 0.35938533 1.0 -0.22580139 0.22580139 0.35235459 1.0 -0.23283212 0.23283212 0.34532386 1.0 -0.23986286 0.23986286 0.33829313 1.0 -0.24689359 0.24689359 0.33126239 1.0 -0.25392432 0.25392432 0.32423166 1.0 -0.26095506 0.26095506 0.31720093 1.0 -0.26798579 0.26798579 0.31017019 1.0 -0.27501652 0.27501652 0.30313946 1.0 -0.28204726 0.28204726 0.29610872 1.0 -0.28907799 0.28907799 0.28907799 1.0 -0.28907799 0.28907799 0.28907799 1.0 -0.28202731 0.28202731 0.28202731 1.0 -0.27497663 0.27497663 0.27497663 1.0 -0.26792594 0.26792594 0.26792594 1.0 -0.26087526 0.26087526 0.26087526 1.0 -0.25382458 0.25382458 0.25382458 1.0 -0.24677389 0.24677389 0.24677389 1.0 -0.23972321 0.23972321 0.23972321 1.0 -0.23267253 0.23267253 0.23267253 1.0 -0.22562185 0.22562185 0.22562185 1.0 -0.21857116 0.21857116 0.21857116 1.0 -0.21152048 0.21152048 0.21152048 1.0 -0.20446980 0.20446980 0.20446980 1.0 -0.19741912 0.19741912 0.19741912 1.0 -0.19036843 0.19036843 0.19036843 1.0 -0.18331775 0.18331775 0.18331775 1.0 -0.17626707 0.17626707 0.17626707 1.0 -0.16921639 0.16921639 0.16921639 1.0 -0.16216570 0.16216570 0.16216570 1.0 -0.15511502 0.15511502 0.15511502 1.0 -0.14806434 0.14806434 0.14806434 1.0 -0.14101365 0.14101365 0.14101365 1.0 -0.13396297 0.13396297 0.13396297 1.0 -0.12691229 0.12691229 0.12691229 1.0 -0.11986161 0.11986161 0.11986161 1.0 -0.11281092 0.11281092 0.11281092 1.0 -0.10576024 0.10576024 0.10576024 1.0 -0.09870956 0.09870956 0.09870956 1.0 -0.09165888 0.09165888 0.09165888 1.0 -0.08460819 0.08460819 0.08460819 1.0 -0.07755751 0.07755751 0.07755751 1.0 -0.07050683 0.07050683 0.07050683 1.0 -0.06345614 0.06345614 0.06345614 1.0 -0.05640546 0.05640546 0.05640546 1.0 -0.04935478 0.04935478 0.04935478 1.0 -0.04230410 0.04230410 0.04230410 1.0 -0.03525341 0.03525341 0.03525341 1.0 -0.02820273 0.02820273 0.02820273 1.0 -0.02115205 0.02115205 0.02115205 1.0 -0.01410137 0.01410137 0.01410137 1.0 -0.00705068 0.00705068 0.00705068 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 -0.01785714 1.0 0.03571429 0.03571429 -0.03571429 1.0 0.05357143 0.05357143 -0.05357143 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.08928571 0.08928571 -0.08928571 1.0 0.10714286 0.10714286 -0.10714286 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.16071429 0.16071429 -0.16071429 1.0 0.17857143 0.17857143 -0.17857143 1.0 0.19642857 0.19642857 -0.19642857 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.23214286 0.23214286 -0.23214286 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26785714 0.26785714 -0.26785714 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.30357143 0.30357143 -0.30357143 1.0 0.32142857 0.32142857 -0.32142857 1.0 0.33928571 0.33928571 -0.33928571 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.39285714 0.39285714 -0.39285714 1.0 0.41071429 0.41071429 -0.41071429 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.44642857 0.44642857 -0.44642857 1.0 0.46428571 0.46428571 -0.46428571 1.0 0.48214286 0.48214286 -0.48214286 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49296927 0.50703073 -0.49296927 1.0 0.48593853 0.51406147 -0.48593853 1.0 0.47890780 0.52109220 -0.47890780 1.0 0.47187707 0.52812293 -0.47187707 1.0 0.46484633 0.53515367 -0.46484633 1.0 0.45781560 0.54218440 -0.45781560 1.0 0.45078486 0.54921514 -0.45078486 1.0 0.44375413 0.55624587 -0.44375413 1.0 0.43672340 0.56327660 -0.43672340 1.0 0.42969266 0.57030734 -0.42969266 1.0 0.42266193 0.57733807 -0.42266193 1.0 0.41563120 0.58436880 -0.41563120 1.0 0.40860046 0.59139954 -0.40860046 1.0 0.40156973 0.59843027 -0.40156973 1.0 0.39453900 0.60546100 -0.39453900 1.0 0.38750826 0.61249174 -0.38750826 1.0 0.38047753 0.61952247 -0.38047753 1.0 0.37344679 0.62655321 -0.37344679 1.0 0.36641606 0.63358394 -0.36641606 1.0 0.35938533 0.64061467 -0.35938533 1.0 0.35235459 0.64764541 -0.35235459 1.0 0.34532386 0.65467614 -0.34532386 1.0 0.33829313 0.66170687 -0.33829313 1.0 0.33126239 0.66873761 -0.33126239 1.0 0.32423166 0.67576834 -0.32423166 1.0 0.31720093 0.68279907 -0.31720093 1.0 0.31017019 0.68982981 -0.31017019 1.0 0.30313946 0.69686054 -0.30313946 1.0 0.29610872 0.70389128 -0.29610872 1.0 0.28907799 0.71092201 -0.28907799 1.0 0.28907799 0.71092201 -0.28907799 1.0 0.26980613 0.69686054 -0.26980613 1.0 0.25053426 0.68279907 -0.25053426 1.0 0.23126239 0.66873761 -0.23126239 1.0 0.21199053 0.65467614 -0.21199053 1.0 0.19271866 0.64061467 -0.19271866 1.0 0.17344679 0.62655321 -0.17344679 1.0 0.15417493 0.61249174 -0.15417493 1.0 0.13490306 0.59843027 -0.13490306 1.0 0.11563120 0.58436880 -0.11563120 1.0 0.09635933 0.57030734 -0.09635933 1.0 0.07708746 0.55624587 -0.07708746 1.0 0.05781560 0.54218440 -0.05781560 1.0 0.03854373 0.52812293 -0.03854373 1.0 0.01927187 0.51406147 -0.01927187 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00714286 0.49285714 0.00714286 1.0 0.01428571 0.48571429 0.01428571 1.0 0.02142857 0.47857143 0.02142857 1.0 0.02857143 0.47142857 0.02857143 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04285714 0.45714286 0.04285714 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05714286 0.44285714 0.05714286 1.0 0.06428571 0.43571429 0.06428571 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07857143 0.42142857 0.07857143 1.0 0.08571429 0.41428571 0.08571429 1.0 0.09285714 0.40714286 0.09285714 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11428571 0.38571429 0.11428571 1.0 0.12142857 0.37857143 0.12142857 1.0 0.12857143 0.37142857 0.12857143 1.0 0.13571429 0.36428571 0.13571429 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15714286 0.34285714 0.15714286 1.0 0.16428571 0.33571429 0.16428571 1.0 0.17142857 0.32857143 0.17142857 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18571429 0.31428571 0.18571429 1.0 0.19285714 0.30714286 0.19285714 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20714286 0.29285714 0.20714286 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22142857 0.27857143 0.22142857 1.0 0.22857143 0.27142857 0.22857143 1.0 0.23571429 0.26428571 0.23571429 1.0 0.24285714 0.25714286 0.24285714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26562500 0.26562500 0.22949025 1.0 0.28125000 0.28125000 0.20898050 1.0 0.29687500 0.29687500 0.18847075 1.0 0.31250000 0.31250000 0.16796100 1.0 0.32812500 0.32812500 0.14745126 1.0 0.34375000 0.34375000 0.12694151 1.0 0.35937500 0.35937500 0.10643176 1.0 0.37500000 0.37500000 0.08592201 1.0 0.39062500 0.39062500 0.06541226 1.0 0.40625000 0.40625000 0.04490251 1.0 0.42187500 0.42187500 0.02439276 1.0 0.43750000 0.43750000 0.00388301 1.0 0.45312500 0.45312500 -0.01662674 1.0 0.46875000 0.46875000 -0.03713648 1.0 0.48437500 0.48437500 -0.05764623 1.0 0.50000000 0.50000000 -0.07815598 1.0 0.50000000 0.50000000 -0.07815598 1.0 0.50000000 0.50000000 -0.08819989 1.0 0.50000000 0.50000000 -0.09824379 1.0 0.50000000 0.50000000 -0.10828770 1.0 0.50000000 0.50000000 -0.11833160 1.0 0.50000000 0.50000000 -0.12837551 1.0 0.50000000 0.50000000 -0.13841941 1.0 0.50000000 0.50000000 -0.14846332 1.0 0.50000000 0.50000000 -0.15850722 1.0 0.50000000 0.50000000 -0.16855113 1.0 0.50000000 0.50000000 -0.17859503 1.0 0.50000000 0.50000000 -0.18863894 1.0 0.50000000 0.50000000 -0.19868284 1.0 0.50000000 0.50000000 -0.20872675 1.0 0.50000000 0.50000000 -0.21877065 1.0 0.50000000 0.50000000 -0.22881456 1.0 0.50000000 0.50000000 -0.23885847 1.0 0.50000000 0.50000000 -0.24890237 1.0 0.50000000 0.50000000 -0.25894628 1.0 0.50000000 0.50000000 -0.26899018 1.0 0.50000000 0.50000000 -0.27903409 1.0 0.50000000 0.50000000 -0.28907799 1.0 0.50000000 0.50000000 -0.29912190 1.0 0.50000000 0.50000000 -0.30916580 1.0 0.50000000 0.50000000 -0.31920971 1.0 0.50000000 0.50000000 -0.32925361 1.0 0.50000000 0.50000000 -0.33929752 1.0 0.50000000 0.50000000 -0.34934142 1.0 0.50000000 0.50000000 -0.35938533 1.0 0.50000000 0.50000000 -0.36942923 1.0 0.50000000 0.50000000 -0.37947314 1.0 0.50000000 0.50000000 -0.38951704 1.0 0.50000000 0.50000000 -0.39956095 1.0 0.50000000 0.50000000 -0.40960485 1.0 0.50000000 0.50000000 -0.41964876 1.0 0.50000000 0.50000000 -0.42969266 1.0 0.50000000 0.50000000 -0.43973657 1.0 0.50000000 0.50000000 -0.44978047 1.0 0.50000000 0.50000000 -0.45982438 1.0 0.50000000 0.50000000 -0.46986828 1.0 0.50000000 0.50000000 -0.47991219 1.0 0.50000000 0.50000000 -0.48995609 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0