! Pwscf input file created with ciftopw.py ! Compound: CsGa3 &control calculation = 'bands' prefix = 'CsGa3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.2239515328657689 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7540133741164287 celldm(5) = -0.7540133741164287 celldm(6) = 0.5080267482328574 nat = 12 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.02857143 1.0 0.00000000 -0.00000000 0.04285714 1.0 0.00000000 0.00000000 0.05714286 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 -0.00000000 0.08571429 1.0 0.00000000 -0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11428571 1.0 0.00000000 0.00000000 0.12857143 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.15714286 1.0 0.00000000 -0.00000000 0.17142857 1.0 -0.00000000 0.00000000 0.18571429 1.0 0.00000000 -0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.22857143 1.0 0.00000000 0.00000000 0.24285714 1.0 0.00000000 0.00000000 0.25714286 1.0 0.00000000 0.00000000 0.27142857 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 -0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31428571 1.0 -0.00000000 0.00000000 0.32857143 1.0 0.00000000 -0.00000000 0.34285714 1.0 0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.37142857 1.0 0.00000000 0.00000000 0.38571429 1.0 0.00000000 -0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.41428571 1.0 -0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44285714 1.0 0.00000000 0.00000000 0.45714286 1.0 -0.00000000 0.00000000 0.47142857 1.0 0.00000000 0.00000000 0.48571429 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01359318 0.01359318 0.50000000 1.0 -0.02718637 0.02718637 0.50000000 1.0 -0.04077955 0.04077955 0.50000000 1.0 -0.05437274 0.05437274 0.50000000 1.0 -0.06796592 0.06796592 0.50000000 1.0 -0.08155911 0.08155911 0.50000000 1.0 -0.08155911 0.08155911 0.50000000 1.0 -0.09152198 0.09152198 0.49003712 1.0 -0.10148486 0.10148486 0.48007424 1.0 -0.11144774 0.11144774 0.47011136 1.0 -0.12141062 0.12141062 0.46014849 1.0 -0.13137350 0.13137350 0.45018561 1.0 -0.14133638 0.14133638 0.44022273 1.0 -0.15129925 0.15129925 0.43025985 1.0 -0.16126213 0.16126213 0.42029697 1.0 -0.17122501 0.17122501 0.41033409 1.0 -0.18118789 0.18118789 0.40037122 1.0 -0.19115077 0.19115077 0.39040834 1.0 -0.20111365 0.20111365 0.38044546 1.0 -0.21107653 0.21107653 0.37048258 1.0 -0.22103940 0.22103940 0.36051970 1.0 -0.23100228 0.23100228 0.35055682 1.0 -0.24096516 0.24096516 0.34059395 1.0 -0.25092804 0.25092804 0.33063107 1.0 -0.26089092 0.26089092 0.32066819 1.0 -0.27085380 0.27085380 0.31070531 1.0 -0.28081667 0.28081667 0.30074243 1.0 -0.29077955 0.29077955 0.29077955 1.0 -0.29077955 0.29077955 0.29077955 1.0 -0.28075267 0.28075267 0.28075267 1.0 -0.27072579 0.27072579 0.27072579 1.0 -0.26069891 0.26069891 0.26069891 1.0 -0.25067203 0.25067203 0.25067203 1.0 -0.24064515 0.24064515 0.24064515 1.0 -0.23061827 0.23061827 0.23061827 1.0 -0.22059138 0.22059138 0.22059138 1.0 -0.21056450 0.21056450 0.21056450 1.0 -0.20053762 0.20053762 0.20053762 1.0 -0.19051074 0.19051074 0.19051074 1.0 -0.18048386 0.18048386 0.18048386 1.0 -0.17045698 0.17045698 0.17045698 1.0 -0.16043010 0.16043010 0.16043010 1.0 -0.15040322 0.15040322 0.15040322 1.0 -0.14037634 0.14037634 0.14037634 1.0 -0.13034945 0.13034945 0.13034945 1.0 -0.12032257 0.12032257 0.12032257 1.0 -0.11029569 0.11029569 0.11029569 1.0 -0.10026881 0.10026881 0.10026881 1.0 -0.09024193 0.09024193 0.09024193 1.0 -0.08021505 0.08021505 0.08021505 1.0 -0.07018817 0.07018817 0.07018817 1.0 -0.06016129 0.06016129 0.06016129 1.0 -0.05013441 0.05013441 0.05013441 1.0 -0.04010752 0.04010752 0.04010752 1.0 -0.03008064 0.03008064 0.03008064 1.0 -0.02005376 0.02005376 0.02005376 1.0 -0.01002688 0.01002688 0.01002688 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.02500000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.07500000 0.07500000 -0.07500000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.17500000 0.17500000 -0.17500000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.22500000 0.22500000 -0.22500000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27500000 0.27500000 -0.27500000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.32500000 0.32500000 -0.32500000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.42500000 0.42500000 -0.42500000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.47500000 0.47500000 -0.47500000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49003712 0.50996288 -0.49003712 1.0 0.48007424 0.51992576 -0.48007424 1.0 0.47011136 0.52988864 -0.47011136 1.0 0.46014849 0.53985151 -0.46014849 1.0 0.45018561 0.54981439 -0.45018561 1.0 0.44022273 0.55977727 -0.44022273 1.0 0.43025985 0.56974015 -0.43025985 1.0 0.42029697 0.57970303 -0.42029697 1.0 0.41033409 0.58966591 -0.41033409 1.0 0.40037122 0.59962878 -0.40037122 1.0 0.39040834 0.60959166 -0.39040834 1.0 0.38044546 0.61955454 -0.38044546 1.0 0.37048258 0.62951742 -0.37048258 1.0 0.36051970 0.63948030 -0.36051970 1.0 0.35055682 0.64944318 -0.35055682 1.0 0.34059395 0.65940605 -0.34059395 1.0 0.33063107 0.66936893 -0.33063107 1.0 0.32066819 0.67933181 -0.32066819 1.0 0.31070531 0.68929469 -0.31070531 1.0 0.30074243 0.69925757 -0.30074243 1.0 0.29077955 0.70922045 -0.29077955 1.0 0.29077955 0.70922045 -0.29077955 1.0 0.26434505 0.69020041 -0.26434505 1.0 0.23791054 0.67118037 -0.23791054 1.0 0.21147604 0.65216033 -0.21147604 1.0 0.18504153 0.63314028 -0.18504153 1.0 0.15860703 0.61412024 -0.15860703 1.0 0.13217252 0.59510020 -0.13217252 1.0 0.10573802 0.57608016 -0.10573802 1.0 0.07930351 0.55706012 -0.07930351 1.0 0.05286901 0.53804008 -0.05286901 1.0 0.02643450 0.51902004 -0.02643450 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01000000 0.49000000 0.01000000 1.0 0.02000000 0.48000000 0.02000000 1.0 0.03000000 0.47000000 0.03000000 1.0 0.04000000 0.46000000 0.04000000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.06000000 0.44000000 0.06000000 1.0 0.07000000 0.43000000 0.07000000 1.0 0.08000000 0.42000000 0.08000000 1.0 0.09000000 0.41000000 0.09000000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.11000000 0.39000000 0.11000000 1.0 0.12000000 0.38000000 0.12000000 1.0 0.13000000 0.37000000 0.13000000 1.0 0.14000000 0.36000000 0.14000000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.16000000 0.34000000 0.16000000 1.0 0.17000000 0.33000000 0.17000000 1.0 0.18000000 0.32000000 0.18000000 1.0 0.19000000 0.31000000 0.19000000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.21000000 0.29000000 0.21000000 1.0 0.22000000 0.28000000 0.22000000 1.0 0.23000000 0.27000000 0.23000000 1.0 0.24000000 0.26000000 0.24000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27083333 0.27083333 0.22237007 1.0 0.29166667 0.29166667 0.19474015 1.0 0.31250000 0.31250000 0.16711022 1.0 0.33333333 0.33333333 0.13948030 1.0 0.35416667 0.35416667 0.11185037 1.0 0.37500000 0.37500000 0.08422045 1.0 0.39583333 0.39583333 0.05659052 1.0 0.41666667 0.41666667 0.02896060 1.0 0.43750000 0.43750000 0.00133067 1.0 0.45833333 0.45833333 -0.02629925 1.0 0.47916667 0.47916667 -0.05392918 1.0 0.50000000 0.50000000 -0.08155911 1.0 0.50000000 0.50000000 -0.08155911 1.0 0.50000000 0.50000000 -0.09550714 1.0 0.50000000 0.50000000 -0.10945517 1.0 0.50000000 0.50000000 -0.12340320 1.0 0.50000000 0.50000000 -0.13735122 1.0 0.50000000 0.50000000 -0.15129925 1.0 0.50000000 0.50000000 -0.16524728 1.0 0.50000000 0.50000000 -0.17919531 1.0 0.50000000 0.50000000 -0.19314334 1.0 0.50000000 0.50000000 -0.20709137 1.0 0.50000000 0.50000000 -0.22103940 1.0 0.50000000 0.50000000 -0.23498743 1.0 0.50000000 0.50000000 -0.24893546 1.0 0.50000000 0.50000000 -0.26288349 1.0 0.50000000 0.50000000 -0.27683152 1.0 0.50000000 0.50000000 -0.29077955 1.0 0.50000000 0.50000000 -0.30472758 1.0 0.50000000 0.50000000 -0.31867561 1.0 0.50000000 0.50000000 -0.33262364 1.0 0.50000000 0.50000000 -0.34657167 1.0 0.50000000 0.50000000 -0.36051970 1.0 0.50000000 0.50000000 -0.37446773 1.0 0.50000000 0.50000000 -0.38841576 1.0 0.50000000 0.50000000 -0.40236379 1.0 0.50000000 0.50000000 -0.41631182 1.0 0.50000000 0.50000000 -0.43025985 1.0 0.50000000 0.50000000 -0.44420788 1.0 0.50000000 0.50000000 -0.45815591 1.0 0.50000000 0.50000000 -0.47210394 1.0 0.50000000 0.50000000 -0.48605197 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0