! Pwscf input file created with ciftopw.py ! Compound: Cs2Pd3Se4 &control calculation = 'bands' prefix = 'Cs2Pd3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9842869030193384 celldm(2) = 0.8674890578918307 celldm(3) = 0.7125826429580369 celldm(4) = 0.2105541284297722 celldm(5) = 0.5299292404512583 celldm(6) = 0.7174518405696177 nat = 9 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 545.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.03448276 -0.00000000 0.03448276 1.0 0.05172414 -0.00000000 0.05172414 1.0 0.06896552 -0.00000000 0.06896552 1.0 0.08620690 -0.00000000 0.08620690 1.0 0.10344828 -0.00000000 0.10344828 1.0 0.12068966 -0.00000000 0.12068966 1.0 0.13793103 -0.00000000 0.13793103 1.0 0.15517241 -0.00000000 0.15517241 1.0 0.17241379 -0.00000000 0.17241379 1.0 0.18965517 -0.00000000 0.18965517 1.0 0.20689655 -0.00000000 0.20689655 1.0 0.22413793 -0.00000000 0.22413793 1.0 0.24137931 -0.00000000 0.24137931 1.0 0.25862069 -0.00000000 0.25862069 1.0 0.27586207 -0.00000000 0.27586207 1.0 0.29310345 -0.00000000 0.29310345 1.0 0.31034483 -0.00000000 0.31034483 1.0 0.32758621 -0.00000000 0.32758621 1.0 0.34482759 -0.00000000 0.34482759 1.0 0.36206897 -0.00000000 0.36206897 1.0 0.37931034 -0.00000000 0.37931034 1.0 0.39655172 -0.00000000 0.39655172 1.0 0.41379310 -0.00000000 0.41379310 1.0 0.43103448 -0.00000000 0.43103448 1.0 0.44827586 -0.00000000 0.44827586 1.0 0.46551724 -0.00000000 0.46551724 1.0 0.48275862 -0.00000000 0.48275862 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.52173913 0.02173913 0.50000000 1.0 0.54347826 0.04347826 0.50000000 1.0 0.56521739 0.06521739 0.50000000 1.0 0.58695652 0.08695652 0.50000000 1.0 0.60869565 0.10869565 0.50000000 1.0 0.63043478 0.13043478 0.50000000 1.0 0.65217391 0.15217391 0.50000000 1.0 0.67391304 0.17391304 0.50000000 1.0 0.69565217 0.19565217 0.50000000 1.0 0.71739130 0.21739130 0.50000000 1.0 0.73913043 0.23913043 0.50000000 1.0 0.76086957 0.26086957 0.50000000 1.0 0.78260870 0.28260870 0.50000000 1.0 0.80434783 0.30434783 0.50000000 1.0 0.82608696 0.32608696 0.50000000 1.0 0.84782609 0.34782609 0.50000000 1.0 0.86956522 0.36956522 0.50000000 1.0 0.89130435 0.39130435 0.50000000 1.0 0.91304348 0.41304348 0.50000000 1.0 0.93478261 0.43478261 0.50000000 1.0 0.95652174 0.45652174 0.50000000 1.0 0.97826087 0.47826087 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 0.98275862 0.50000000 0.48275862 1.0 0.96551724 0.50000000 0.46551724 1.0 0.94827586 0.50000000 0.44827586 1.0 0.93103448 0.50000000 0.43103448 1.0 0.91379310 0.50000000 0.41379310 1.0 0.89655172 0.50000000 0.39655172 1.0 0.87931034 0.50000000 0.37931034 1.0 0.86206897 0.50000000 0.36206897 1.0 0.84482759 0.50000000 0.34482759 1.0 0.82758621 0.50000000 0.32758621 1.0 0.81034483 0.50000000 0.31034483 1.0 0.79310345 0.50000000 0.29310345 1.0 0.77586207 0.50000000 0.27586207 1.0 0.75862069 0.50000000 0.25862069 1.0 0.74137931 0.50000000 0.24137931 1.0 0.72413793 0.50000000 0.22413793 1.0 0.70689655 0.50000000 0.20689655 1.0 0.68965517 0.50000000 0.18965517 1.0 0.67241379 0.50000000 0.17241379 1.0 0.65517241 0.50000000 0.15517241 1.0 0.63793103 0.50000000 0.13793103 1.0 0.62068966 0.50000000 0.12068966 1.0 0.60344828 0.50000000 0.10344828 1.0 0.58620690 0.50000000 0.08620690 1.0 0.56896552 0.50000000 0.06896552 1.0 0.55172414 0.50000000 0.05172414 1.0 0.53448276 0.50000000 0.03448276 1.0 0.51724138 0.50000000 0.01724138 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47826087 0.47826087 0.00000000 1.0 0.45652174 0.45652174 0.00000000 1.0 0.43478261 0.43478261 0.00000000 1.0 0.41304348 0.41304348 0.00000000 1.0 0.39130435 0.39130435 0.00000000 1.0 0.36956522 0.36956522 0.00000000 1.0 0.34782609 0.34782609 0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.30434783 0.30434783 0.00000000 1.0 0.28260870 0.28260870 0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.23913043 0.23913043 0.00000000 1.0 0.21739130 0.21739130 0.00000000 1.0 0.19565217 0.19565217 0.00000000 1.0 0.17391304 0.17391304 0.00000000 1.0 0.15217391 0.15217391 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01022237 0.01022237 1.0 0.00000000 0.02044474 0.02044474 1.0 0.00000000 0.03066711 0.03066711 1.0 0.00000000 0.04088948 0.04088948 1.0 0.00000000 0.05111185 0.05111185 1.0 0.00000000 0.06133422 0.06133422 1.0 0.00000000 0.07155659 0.07155659 1.0 0.00000000 0.08177896 0.08177896 1.0 0.00000000 0.09200133 0.09200133 1.0 0.00000000 0.10222370 0.10222370 1.0 0.00000000 0.11244607 0.11244607 1.0 0.00000000 0.12266844 0.12266844 1.0 0.00000000 0.13289081 0.13289081 1.0 0.00000000 0.14311318 0.14311318 1.0 0.00000000 0.15333555 0.15333555 1.0 0.00000000 0.16355792 0.16355792 1.0 0.00000000 0.17378029 0.17378029 1.0 0.00000000 0.18400266 0.18400266 1.0 0.00000000 0.19422503 0.19422503 1.0 0.00000000 0.20444740 0.20444740 1.0 0.00000000 0.21466977 0.21466977 1.0 0.00000000 0.22489214 0.22489214 1.0 0.00000000 0.23511451 0.23511451 1.0 0.00000000 0.24533688 0.24533688 1.0 0.00000000 0.25555925 0.25555925 1.0 0.00000000 0.26578162 0.26578162 1.0 0.00000000 0.27600399 0.27600399 1.0 0.00000000 0.28622636 0.28622636 1.0 0.00000000 0.29644873 0.29644873 1.0 0.00000000 0.30667110 0.30667110 1.0 0.00000000 0.31689347 0.31689347 1.0 0.00000000 0.32711584 0.32711584 1.0 0.00000000 0.33733821 0.33733821 1.0 0.00000000 0.34756058 0.34756058 1.0 0.00000000 0.35778295 0.35778295 1.0 0.00000000 0.36800532 0.36800532 1.0 0.00000000 0.37822768 0.37822768 1.0 0.00000000 0.38845005 0.38845005 1.0 0.00000000 0.38845005 0.38845005 1.0 0.01515152 0.38322771 0.39837922 1.0 0.03030303 0.37800536 0.40830839 1.0 0.04545455 0.37278301 0.41823755 1.0 0.06060606 0.36756066 0.42816672 1.0 0.07575758 0.36233831 0.43809588 1.0 0.09090909 0.35711596 0.44802505 1.0 0.10606061 0.35189361 0.45795421 1.0 0.12121212 0.34667126 0.46788338 1.0 0.13636364 0.34144891 0.47781254 1.0 0.15151515 0.33622656 0.48774171 1.0 0.16666667 0.33100421 0.49767088 1.0 0.18181818 0.32578186 0.50760004 1.0 0.19696970 0.32055951 0.51752921 1.0 0.21212121 0.31533716 0.52745837 1.0 0.22727273 0.31011481 0.53738754 1.0 0.24242424 0.30489246 0.54731670 1.0 0.25757576 0.29967011 0.55724587 1.0 0.27272727 0.29444776 0.56717503 1.0 0.28787879 0.28922541 0.57710420 1.0 0.30303030 0.28400306 0.58703336 1.0 0.31818182 0.27878071 0.59696253 1.0 0.33333333 0.27355836 0.60689170 1.0 0.34848485 0.26833601 0.61682086 1.0 0.36363636 0.26311366 0.62675003 1.0 0.37878788 0.25789131 0.63667919 1.0 0.39393939 0.25266896 0.64660836 1.0 0.40909091 0.24744661 0.65653752 1.0 0.42424242 0.24222426 0.66646669 1.0 0.43939394 0.23700191 0.67639585 1.0 0.45454545 0.23177956 0.68632502 1.0 0.46969697 0.22655721 0.69625418 1.0 0.48484848 0.22133487 0.70618335 1.0 0.50000000 0.21611252 0.71611252 1.0 0.50000000 0.21611252 0.71611252 1.0 0.50000000 0.20582144 0.70582144 1.0 0.50000000 0.19553037 0.69553037 1.0 0.50000000 0.18523930 0.68523930 1.0 0.50000000 0.17494823 0.67494823 1.0 0.50000000 0.16465715 0.66465715 1.0 0.50000000 0.15436608 0.65436608 1.0 0.50000000 0.14407501 0.64407501 1.0 0.50000000 0.13378394 0.63378394 1.0 0.50000000 0.12349287 0.62349287 1.0 0.50000000 0.11320179 0.61320179 1.0 0.50000000 0.10291072 0.60291072 1.0 0.50000000 0.09261965 0.59261965 1.0 0.50000000 0.08232858 0.58232858 1.0 0.50000000 0.07203751 0.57203751 1.0 0.50000000 0.06174643 0.56174643 1.0 0.50000000 0.05145536 0.55145536 1.0 0.50000000 0.04116429 0.54116429 1.0 0.50000000 0.03087322 0.53087322 1.0 0.50000000 0.02058214 0.52058214 1.0 0.50000000 0.01029107 0.51029107 1.0 0.50000000 -0.00000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.51014090 0.51014090 1.0 1.00000000 0.52028181 0.52028181 1.0 1.00000000 0.53042271 0.53042271 1.0 1.00000000 0.54056362 0.54056362 1.0 1.00000000 0.55070452 0.55070452 1.0 1.00000000 0.56084542 0.56084542 1.0 1.00000000 0.57098633 0.57098633 1.0 1.00000000 0.58112723 0.58112723 1.0 1.00000000 0.59126814 0.59126814 1.0 1.00000000 0.60140904 0.60140904 1.0 1.00000000 0.61154995 0.61154995 1.0 0.00000000 0.38845005 0.38845005 1.0 0.02000000 0.40426755 0.38426755 1.0 0.04000000 0.42008505 0.38008505 1.0 0.06000000 0.43590255 0.37590255 1.0 0.08000000 0.45172004 0.37172004 1.0 0.10000000 0.46753754 0.36753754 1.0 0.12000000 0.48335504 0.36335504 1.0 0.14000000 0.49917254 0.35917254 1.0 0.16000000 0.51499003 0.35499003 1.0 0.18000000 0.53080753 0.35080753 1.0 0.20000000 0.54662503 0.34662503 1.0 0.22000000 0.56244252 0.34244252 1.0 0.24000000 0.57826002 0.33826002 1.0 0.26000000 0.59407752 0.33407752 1.0 0.28000000 0.60989502 0.32989502 1.0 0.30000000 0.62571251 0.32571251 1.0 0.32000000 0.64153001 0.32153001 1.0 0.34000000 0.65734751 0.31734751 1.0 0.36000000 0.67316500 0.31316500 1.0 0.38000000 0.68898250 0.30898250 1.0 0.40000000 0.70480000 0.30480000 1.0 0.42000000 0.72061750 0.30061750 1.0 0.44000000 0.73643499 0.29643499 1.0 0.46000000 0.75225249 0.29225249 1.0 0.48000000 0.76806999 0.28806999 1.0 0.50000000 0.78388748 0.28388748 1.0 0.50000000 0.78388748 0.28388748 1.0 0.50000000 0.77374865 0.27374865 1.0 0.50000000 0.76360981 0.26360981 1.0 0.50000000 0.75347097 0.25347097 1.0 0.50000000 0.74333213 0.24333213 1.0 0.50000000 0.73319329 0.23319329 1.0 0.50000000 0.72305445 0.22305445 1.0 0.50000000 0.71291561 0.21291561 1.0 0.50000000 0.70277677 0.20277677 1.0 0.50000000 0.69263794 0.19263794 1.0 0.50000000 0.68249910 0.18249910 1.0 0.50000000 0.67236026 0.17236026 1.0 0.50000000 0.66222142 0.16222142 1.0 0.50000000 0.65208258 0.15208258 1.0 0.50000000 0.64194374 0.14194374 1.0 0.50000000 0.63180490 0.13180490 1.0 0.50000000 0.62166606 0.12166606 1.0 0.50000000 0.61152723 0.11152723 1.0 0.50000000 0.60138839 0.10138839 1.0 0.50000000 0.59124955 0.09124955 1.0 0.50000000 0.58111071 0.08111071 1.0 0.50000000 0.57097187 0.07097187 1.0 0.50000000 0.56083303 0.06083303 1.0 0.50000000 0.55069419 0.05069419 1.0 0.50000000 0.54055535 0.04055535 1.0 0.50000000 0.53041652 0.03041652 1.0 0.50000000 0.52027768 0.02027768 1.0 0.50000000 0.51013884 0.01013884 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48387097 0.48387097 0.48387097 1.0 0.46774194 0.46774194 0.46774194 1.0 0.45161290 0.45161290 0.45161290 1.0 0.43548387 0.43548387 0.43548387 1.0 0.41935484 0.41935484 0.41935484 1.0 0.40322581 0.40322581 0.40322581 1.0 0.38709677 0.38709677 0.38709677 1.0 0.37096774 0.37096774 0.37096774 1.0 0.35483871 0.35483871 0.35483871 1.0 0.33870968 0.33870968 0.33870968 1.0 0.32258065 0.32258065 0.32258065 1.0 0.30645161 0.30645161 0.30645161 1.0 0.29032258 0.29032258 0.29032258 1.0 0.27419355 0.27419355 0.27419355 1.0 0.25806452 0.25806452 0.25806452 1.0 0.24193548 0.24193548 0.24193548 1.0 0.22580645 0.22580645 0.22580645 1.0 0.20967742 0.20967742 0.20967742 1.0 0.19354839 0.19354839 0.19354839 1.0 0.17741935 0.17741935 0.17741935 1.0 0.16129032 0.16129032 0.16129032 1.0 0.14516129 0.14516129 0.14516129 1.0 0.12903226 0.12903226 0.12903226 1.0 0.11290323 0.11290323 0.11290323 1.0 0.09677419 0.09677419 0.09677419 1.0 0.08064516 0.08064516 0.08064516 1.0 0.06451613 0.06451613 0.06451613 1.0 0.04838710 0.04838710 0.04838710 1.0 0.03225806 0.03225806 0.03225806 1.0 0.01612903 0.01612903 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0