! Pwscf input file created with ciftopw.py ! Compound: K2NaGaP2 &control calculation = 'bands' prefix = 'K2NaGaP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2193286504624758 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7219021812150064 celldm(5) = -0.7031760271769264 celldm(6) = 0.4250782083919327 nat = 12 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 263 0.00000000 0.00000000 0.00000000 1.0 -0.00995955 0.00995955 0.00995955 1.0 -0.01991909 0.01991909 0.01991909 1.0 -0.02987864 0.02987864 0.02987864 1.0 -0.03983819 0.03983819 0.03983819 1.0 -0.04979774 0.04979774 0.04979774 1.0 -0.05975728 0.05975728 0.05975728 1.0 -0.06971683 0.06971683 0.06971683 1.0 -0.07967638 0.07967638 0.07967638 1.0 -0.08963592 0.08963592 0.08963592 1.0 -0.09959547 0.09959547 0.09959547 1.0 -0.10955502 0.10955502 0.10955502 1.0 -0.11951457 0.11951457 0.11951457 1.0 -0.12947411 0.12947411 0.12947411 1.0 -0.13943366 0.13943366 0.13943366 1.0 -0.14939321 0.14939321 0.14939321 1.0 -0.15935275 0.15935275 0.15935275 1.0 -0.16931230 0.16931230 0.16931230 1.0 -0.17927185 0.17927185 0.17927185 1.0 -0.18923140 0.18923140 0.18923140 1.0 -0.19919094 0.19919094 0.19919094 1.0 -0.20915049 0.20915049 0.20915049 1.0 -0.21911004 0.21911004 0.21911004 1.0 -0.22906958 0.22906958 0.22906958 1.0 -0.23902913 0.23902913 0.23902913 1.0 -0.24898868 0.24898868 0.24898868 1.0 -0.25894823 0.25894823 0.25894823 1.0 -0.26890777 0.26890777 0.26890777 1.0 -0.27886732 0.27886732 0.27886732 1.0 -0.28882687 0.28882687 0.28882687 1.0 -0.29878641 0.29878641 0.29878641 1.0 -0.29878641 0.29878641 0.29878641 1.0 -0.28836913 0.28836913 0.30920370 1.0 -0.27795184 0.27795184 0.31962099 1.0 -0.26753455 0.26753455 0.33003828 1.0 -0.25711726 0.25711726 0.34045557 1.0 -0.24669997 0.24669997 0.35087285 1.0 -0.23628268 0.23628268 0.36129014 1.0 -0.22586540 0.22586540 0.37170743 1.0 -0.21544811 0.21544811 0.38212472 1.0 -0.20503082 0.20503082 0.39254201 1.0 -0.19461353 0.19461353 0.40295930 1.0 -0.18419624 0.18419624 0.41337658 1.0 -0.17377895 0.17377895 0.42379387 1.0 -0.16336167 0.16336167 0.43421116 1.0 -0.15294438 0.15294438 0.44462845 1.0 -0.14252709 0.14252709 0.45504574 1.0 -0.13210980 0.13210980 0.46546303 1.0 -0.12169251 0.12169251 0.47588031 1.0 -0.11127523 0.11127523 0.48629760 1.0 -0.10085794 0.10085794 0.49671489 1.0 -0.10085794 0.10085794 0.49671489 1.0 -0.08644966 0.08644966 0.49718419 1.0 -0.07204138 0.07204138 0.49765349 1.0 -0.05763311 0.05763311 0.49812279 1.0 -0.04322483 0.04322483 0.49859210 1.0 -0.02881655 0.02881655 0.49906140 1.0 -0.01440828 0.01440828 0.49953070 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.02272727 0.02272727 0.47727273 1.0 0.04545455 0.04545455 0.45454545 1.0 0.06818182 0.06818182 0.43181818 1.0 0.09090909 0.09090909 0.40909091 1.0 0.11363636 0.11363636 0.38636364 1.0 0.13636364 0.13636364 0.36363636 1.0 0.15909091 0.15909091 0.34090909 1.0 0.18181818 0.18181818 0.31818182 1.0 0.20454545 0.20454545 0.29545455 1.0 0.22727273 0.22727273 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23958333 0.26041667 0.23958333 1.0 0.22916667 0.27083333 0.22916667 1.0 0.21875000 0.28125000 0.21875000 1.0 0.20833333 0.29166667 0.20833333 1.0 0.19791667 0.30208333 0.19791667 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17708333 0.32291667 0.17708333 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15625000 0.34375000 0.15625000 1.0 0.14583333 0.35416667 0.14583333 1.0 0.13541667 0.36458333 0.13541667 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11458333 0.38541667 0.11458333 1.0 0.10416667 0.39583333 0.10416667 1.0 0.09375000 0.40625000 0.09375000 1.0 0.08333333 0.41666667 0.08333333 1.0 0.07291667 0.42708333 0.07291667 1.0 0.06250000 0.43750000 0.06250000 1.0 0.05208333 0.44791667 0.05208333 1.0 0.04166667 0.45833333 0.04166667 1.0 0.03125000 0.46875000 0.03125000 1.0 0.02083333 0.47916667 0.02083333 1.0 0.01041667 0.48958333 0.01041667 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02489887 0.51676780 -0.02489887 1.0 0.04979774 0.53353560 -0.04979774 1.0 0.07469660 0.55030340 -0.07469660 1.0 0.09959547 0.56707120 -0.09959547 1.0 0.12449434 0.58383899 -0.12449434 1.0 0.14939321 0.60060679 -0.14939321 1.0 0.17429207 0.61737459 -0.17429207 1.0 0.19919094 0.63414239 -0.19919094 1.0 0.22408981 0.65091019 -0.22408981 1.0 0.24898868 0.66767799 -0.24898868 1.0 0.27388755 0.68444579 -0.27388755 1.0 0.29878641 0.70121359 -0.29878641 1.0 0.29878641 0.70121359 -0.29878641 1.0 0.30884709 0.69115291 -0.30884709 1.0 0.31890777 0.68109223 -0.31890777 1.0 0.32896845 0.67103155 -0.32896845 1.0 0.33902913 0.66097087 -0.33902913 1.0 0.34908981 0.65091019 -0.34908981 1.0 0.35915049 0.64084951 -0.35915049 1.0 0.36921117 0.63078883 -0.36921117 1.0 0.37927185 0.62072815 -0.37927185 1.0 0.38933253 0.61066747 -0.38933253 1.0 0.39939321 0.60060679 -0.39939321 1.0 0.40945389 0.59054611 -0.40945389 1.0 0.41951457 0.58048543 -0.41951457 1.0 0.42957524 0.57042476 -0.42957524 1.0 0.43963592 0.56036408 -0.43963592 1.0 0.44969660 0.55030340 -0.44969660 1.0 0.45975728 0.54024272 -0.45975728 1.0 0.46981796 0.53018204 -0.46981796 1.0 0.47987864 0.52012136 -0.47987864 1.0 0.48993932 0.51006068 -0.48993932 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.47727273 0.47727273 -0.47727273 1.0 0.45454545 0.45454545 -0.45454545 1.0 0.43181818 0.43181818 -0.43181818 1.0 0.40909091 0.40909091 -0.40909091 1.0 0.38636364 0.38636364 -0.38636364 1.0 0.36363636 0.36363636 -0.36363636 1.0 0.34090909 0.34090909 -0.34090909 1.0 0.31818182 0.31818182 -0.31818182 1.0 0.29545455 0.29545455 -0.29545455 1.0 0.27272727 0.27272727 -0.27272727 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.22727273 0.22727273 -0.22727273 1.0 0.20454545 0.20454545 -0.20454545 1.0 0.18181818 0.18181818 -0.18181818 1.0 0.15909091 0.15909091 -0.15909091 1.0 0.13636364 0.13636364 -0.13636364 1.0 0.11363636 0.11363636 -0.11363636 1.0 0.09090909 0.09090909 -0.09090909 1.0 0.06818182 0.06818182 -0.06818182 1.0 0.04545455 0.04545455 -0.04545455 1.0 0.02272727 0.02272727 -0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01041626 -0.01041626 0.01041626 1.0 0.02083252 -0.02083252 0.02083252 1.0 0.03124878 -0.03124878 0.03124878 1.0 0.04166504 -0.04166504 0.04166504 1.0 0.05208130 -0.05208130 0.05208130 1.0 0.06249756 -0.06249756 0.06249756 1.0 0.07291382 -0.07291382 0.07291382 1.0 0.08333008 -0.08333008 0.08333008 1.0 0.09374633 -0.09374633 0.09374633 1.0 0.10416259 -0.10416259 0.10416259 1.0 0.11457885 -0.11457885 0.11457885 1.0 0.12499511 -0.12499511 0.12499511 1.0 0.13541137 -0.13541137 0.13541137 1.0 0.14582763 -0.14582763 0.14582763 1.0 0.15624389 -0.15624389 0.15624389 1.0 0.16666015 -0.16666015 0.16666015 1.0 0.17707641 -0.17707641 0.17707641 1.0 0.18749267 -0.18749267 0.18749267 1.0 0.19790893 -0.19790893 0.19790893 1.0 0.20832519 -0.20832519 0.20832519 1.0 0.21874145 -0.21874145 0.21874145 1.0 0.22915771 -0.22915771 0.22915771 1.0 0.23957397 -0.23957397 0.23957397 1.0 0.24999023 -0.24999023 0.24999023 1.0 0.26040649 -0.26040649 0.26040649 1.0 0.27082275 -0.27082275 0.27082275 1.0 0.28123900 -0.28123900 0.28123900 1.0 0.29165526 -0.29165526 0.29165526 1.0 0.30207152 -0.30207152 0.30207152 1.0 0.30207152 -0.30207152 0.30207152 1.0 0.31856556 -0.27689890 0.27689890 1.0 0.33505960 -0.25172627 0.25172627 1.0 0.35155364 -0.22655364 0.22655364 1.0 0.36804768 -0.20138102 0.20138102 1.0 0.38454172 -0.17620839 0.17620839 1.0 0.40103576 -0.15103576 0.15103576 1.0 0.41752980 -0.12586313 0.12586313 1.0 0.43402384 -0.10069051 0.10069051 1.0 0.45051788 -0.07551788 0.07551788 1.0 0.46701192 -0.05034525 0.05034525 1.0 0.48350596 -0.02517263 0.02517263 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49000000 0.01000000 0.01000000 1.0 0.48000000 0.02000000 0.02000000 1.0 0.47000000 0.03000000 0.03000000 1.0 0.46000000 0.04000000 0.04000000 1.0 0.45000000 0.05000000 0.05000000 1.0 0.44000000 0.06000000 0.06000000 1.0 0.43000000 0.07000000 0.07000000 1.0 0.42000000 0.08000000 0.08000000 1.0 0.41000000 0.09000000 0.09000000 1.0 0.40000000 0.10000000 0.10000000 1.0 0.39000000 0.11000000 0.11000000 1.0 0.38000000 0.12000000 0.12000000 1.0 0.37000000 0.13000000 0.13000000 1.0 0.36000000 0.14000000 0.14000000 1.0 0.35000000 0.15000000 0.15000000 1.0 0.34000000 0.16000000 0.16000000 1.0 0.33000000 0.17000000 0.17000000 1.0 0.32000000 0.18000000 0.18000000 1.0 0.31000000 0.19000000 0.19000000 1.0 0.30000000 0.20000000 0.20000000 1.0 0.29000000 0.21000000 0.21000000 1.0 0.28000000 0.22000000 0.22000000 1.0 0.27000000 0.23000000 0.23000000 1.0 0.26000000 0.24000000 0.24000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.10085794 -0.10085794 0.50328511 1.0 0.11091862 -0.11091862 0.49322443 1.0 0.12097930 -0.12097930 0.48316375 1.0 0.13103997 -0.13103997 0.47310307 1.0 0.14110065 -0.14110065 0.46304239 1.0 0.15116133 -0.15116133 0.45298171 1.0 0.16122201 -0.16122201 0.44292103 1.0 0.17128269 -0.17128269 0.43286035 1.0 0.18134337 -0.18134337 0.42279968 1.0 0.19140405 -0.19140405 0.41273900 1.0 0.20146473 -0.20146473 0.40267832 1.0 0.21152541 -0.21152541 0.39261764 1.0 0.22158609 -0.22158609 0.38255696 1.0 0.23164677 -0.23164677 0.37249628 1.0 0.24170745 -0.24170745 0.36243560 1.0 0.25176813 -0.25176813 0.35237492 1.0 0.26182881 -0.26182881 0.34231424 1.0 0.27188949 -0.27188949 0.33225356 1.0 0.28195016 -0.28195016 0.32219288 1.0 0.29201084 -0.29201084 0.31213220 1.0 0.30207152 -0.30207152 0.30207152 1.0 0.69792848 0.30207152 -0.30207152 1.0 0.68751119 0.31248881 -0.31248881 1.0 0.67709390 0.32290610 -0.32290610 1.0 0.66667661 0.33332339 -0.33332339 1.0 0.65625932 0.34374068 -0.34374068 1.0 0.64584204 0.35415796 -0.35415796 1.0 0.63542475 0.36457525 -0.36457525 1.0 0.62500746 0.37499254 -0.37499254 1.0 0.61459017 0.38540983 -0.38540983 1.0 0.60417288 0.39582712 -0.39582712 1.0 0.59375559 0.40624441 -0.40624441 1.0 0.58333831 0.41666169 -0.41666169 1.0 0.57292102 0.42707898 -0.42707898 1.0 0.56250373 0.43749627 -0.43749627 1.0 0.55208644 0.44791356 -0.44791356 1.0 0.54166915 0.45833085 -0.45833085 1.0 0.53125186 0.46874814 -0.46874814 1.0 0.52083458 0.47916542 -0.47916542 1.0 0.51041729 0.48958271 -0.48958271 1.0 0.50000000 0.50000000 -0.50000000 1.0