! Pwscf input file created with ciftopw.py ! Compound: Cs(CO)2 &control calculation = 'bands' prefix = 'CsxCOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4835358309204523 celldm(2) = 1.0000000000000000 celldm(3) = 0.7178924826759453 celldm(4) = 0.0426520340708125 celldm(5) = 0.0426520340708125 celldm(6) = 0.4312892554630088 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 0.00000000 1.0 0.03448276 0.03448276 0.00000000 1.0 0.05172414 0.05172414 0.00000000 1.0 0.06896552 0.06896552 0.00000000 1.0 0.08620690 0.08620690 -0.00000000 1.0 0.10344828 0.10344828 0.00000000 1.0 0.12068966 0.12068966 0.00000000 1.0 0.13793103 0.13793103 0.00000000 1.0 0.15517241 0.15517241 0.00000000 1.0 0.17241379 0.17241379 -0.00000000 1.0 0.18965517 0.18965517 0.00000000 1.0 0.20689655 0.20689655 0.00000000 1.0 0.22413793 0.22413793 0.00000000 1.0 0.24137931 0.24137931 0.00000000 1.0 0.25862069 0.25862069 0.00000000 1.0 0.27586207 0.27586207 0.00000000 1.0 0.29310345 0.29310345 0.00000000 1.0 0.31034483 0.31034483 0.00000000 1.0 0.32758621 0.32758621 0.00000000 1.0 0.34482759 0.34482759 -0.00000000 1.0 0.36206897 0.36206897 0.00000000 1.0 0.37931034 0.37931034 0.00000000 1.0 0.39655172 0.39655172 0.00000000 1.0 0.41379310 0.41379310 0.00000000 1.0 0.43103448 0.43103448 0.00000000 1.0 0.44827586 0.44827586 0.00000000 1.0 0.46551724 0.46551724 0.00000000 1.0 0.48275862 0.48275862 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50089087 0.50089087 0.01499459 1.0 0.50178174 0.50178174 0.02998917 1.0 0.50267261 0.50267261 0.04498376 1.0 0.50356348 0.50356348 0.05997834 1.0 0.50445435 0.50445435 0.07497293 1.0 0.50534523 0.50534523 0.08996751 1.0 0.50623610 0.50623610 0.10496210 1.0 0.50712697 0.50712697 0.11995668 1.0 0.50801784 0.50801784 0.13495127 1.0 0.50890871 0.50890871 0.14994585 1.0 0.50979958 0.50979958 0.16494044 1.0 0.51069045 0.51069045 0.17993503 1.0 0.51158132 0.51158132 0.19492961 1.0 0.51247219 0.51247219 0.20992420 1.0 0.51336306 0.51336306 0.22491878 1.0 0.51425394 0.51425394 0.23991337 1.0 0.51514481 0.51514481 0.25490795 1.0 0.51603568 0.51603568 0.26990254 1.0 0.51692655 0.51692655 0.28489712 1.0 0.51781742 0.51781742 0.29989171 1.0 0.51870829 0.51870829 0.31488630 1.0 0.51959916 0.51959916 0.32988088 1.0 0.52049003 0.52049003 0.34487547 1.0 0.52138090 0.52138090 0.35987005 1.0 0.52227177 0.52227177 0.37486464 1.0 0.52316265 0.52316265 0.38985922 1.0 0.52405352 0.52405352 0.40485381 1.0 0.52494439 0.52494439 0.41984839 1.0 0.52583526 0.52583526 0.43484298 1.0 0.52672613 0.52672613 0.44983756 1.0 0.52761700 0.52761700 0.46483215 1.0 0.52850787 0.52850787 0.47982674 1.0 0.52850787 0.52850787 0.47982674 1.0 0.51900525 0.51900525 0.48655116 1.0 0.50950262 0.50950262 0.49327558 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51081634 0.48918366 0.50000000 1.0 0.52163268 0.47836732 0.50000000 1.0 0.53244902 0.46755098 0.50000000 1.0 0.54326537 0.45673463 0.50000000 1.0 0.55408171 0.44591829 0.50000000 1.0 0.56489805 0.43510195 0.50000000 1.0 0.57571439 0.42428561 0.50000000 1.0 0.58653073 0.41346927 0.50000000 1.0 0.59734707 0.40265293 0.50000000 1.0 0.60816342 0.39183658 0.50000000 1.0 0.61897976 0.38102024 0.50000000 1.0 0.62979610 0.37020390 0.50000000 1.0 0.64061244 0.35938756 0.50000000 1.0 0.65142878 0.34857122 0.50000000 1.0 0.66224512 0.33775488 0.50000000 1.0 0.33775488 -0.33775488 0.50000000 1.0 0.32685956 -0.32685956 0.50000000 1.0 0.31596424 -0.31596424 0.50000000 1.0 0.30506892 -0.30506892 0.50000000 1.0 0.29417360 -0.29417360 0.50000000 1.0 0.28327828 -0.28327828 0.50000000 1.0 0.27238296 -0.27238296 0.50000000 1.0 0.26148765 -0.26148765 0.50000000 1.0 0.25059233 -0.25059233 0.50000000 1.0 0.23969701 -0.23969701 0.50000000 1.0 0.22880169 -0.22880169 0.50000000 1.0 0.21790637 -0.21790637 0.50000000 1.0 0.20701105 -0.20701105 0.50000000 1.0 0.19611573 -0.19611573 0.50000000 1.0 0.18522042 -0.18522042 0.50000000 1.0 0.17432510 -0.17432510 0.50000000 1.0 0.16342978 -0.16342978 0.50000000 1.0 0.15253446 -0.15253446 0.50000000 1.0 0.14163914 -0.14163914 0.50000000 1.0 0.13074382 -0.13074382 0.50000000 1.0 0.11984850 -0.11984850 0.50000000 1.0 0.10895319 -0.10895319 0.50000000 1.0 0.09805787 -0.09805787 0.50000000 1.0 0.08716255 -0.08716255 0.50000000 1.0 0.07626723 -0.07626723 0.50000000 1.0 0.06537191 -0.06537191 0.50000000 1.0 0.05447659 -0.05447659 0.50000000 1.0 0.04358127 -0.04358127 0.50000000 1.0 0.03268596 -0.03268596 0.50000000 1.0 0.02179064 -0.02179064 0.50000000 1.0 0.01089532 -0.01089532 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01746267 0.01746267 0.50074716 1.0 0.03492534 0.03492534 0.50149432 1.0 0.05238801 0.05238801 0.50224147 1.0 0.06985069 0.06985069 0.50298863 1.0 0.08731336 0.08731336 0.50373579 1.0 0.10477603 0.10477603 0.50448295 1.0 0.12223870 0.12223870 0.50523011 1.0 0.13970137 0.13970137 0.50597726 1.0 0.15716404 0.15716404 0.50672442 1.0 0.17462671 0.17462671 0.50747158 1.0 0.19208939 0.19208939 0.50821874 1.0 0.20955206 0.20955206 0.50896590 1.0 0.22701473 0.22701473 0.50971305 1.0 0.24447740 0.24447740 0.51046021 1.0 0.26194007 0.26194007 0.51120737 1.0 0.27940274 0.27940274 0.51195453 1.0 0.29686541 0.29686541 0.51270169 1.0 0.31432809 0.31432809 0.51344884 1.0 0.33179076 0.33179076 0.51419600 1.0 0.34925343 0.34925343 0.51494316 1.0 0.36671610 0.36671610 0.51569032 1.0 0.38417877 0.38417877 0.51643747 1.0 0.40164144 0.40164144 0.51718463 1.0 0.41910411 0.41910411 0.51793179 1.0 0.43656679 0.43656679 0.51867895 1.0 0.45402946 0.45402946 0.51942611 1.0 0.47149213 0.47149213 0.52017326 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51074367 0.48925633 0.00000000 1.0 0.52148735 0.47851265 0.00000000 1.0 0.53223102 0.46776898 0.00000000 1.0 0.54297470 0.45702530 0.00000000 1.0 0.55371837 0.44628163 0.00000000 1.0 0.56446205 0.43553795 0.00000000 1.0 0.57520572 0.42479428 0.00000000 1.0 0.58594940 0.41405060 0.00000000 1.0 0.59669307 0.40330693 0.00000000 1.0 0.60743675 0.39256325 0.00000000 1.0 0.61818042 0.38181958 0.00000000 1.0 0.62892410 0.37107590 0.00000000 1.0 0.63966777 0.36033223 0.00000000 1.0 0.65041145 0.34958855 0.00000000 1.0 0.34958855 -0.34958855 -0.00000000 1.0 0.33866391 -0.33866391 -0.00000000 1.0 0.32773927 -0.32773927 -0.00000000 1.0 0.31681463 -0.31681463 -0.00000000 1.0 0.30588999 -0.30588999 -0.00000000 1.0 0.29496534 -0.29496534 -0.00000000 1.0 0.28404070 -0.28404070 -0.00000000 1.0 0.27311606 -0.27311606 -0.00000000 1.0 0.26219142 -0.26219142 -0.00000000 1.0 0.25126677 -0.25126677 -0.00000000 1.0 0.24034213 -0.24034213 -0.00000000 1.0 0.22941749 -0.22941749 -0.00000000 1.0 0.21849285 -0.21849285 -0.00000000 1.0 0.20756820 -0.20756820 -0.00000000 1.0 0.19664356 -0.19664356 -0.00000000 1.0 0.18571892 -0.18571892 -0.00000000 1.0 0.17479428 -0.17479428 -0.00000000 1.0 0.16386964 -0.16386964 -0.00000000 1.0 0.15294499 -0.15294499 -0.00000000 1.0 0.14202035 -0.14202035 -0.00000000 1.0 0.13109571 -0.13109571 -0.00000000 1.0 0.12017107 -0.12017107 -0.00000000 1.0 0.10924642 -0.10924642 -0.00000000 1.0 0.09832178 -0.09832178 -0.00000000 1.0 0.08739714 -0.08739714 -0.00000000 1.0 0.07647250 -0.07647250 -0.00000000 1.0 0.06554785 -0.06554785 -0.00000000 1.0 0.05462321 -0.05462321 -0.00000000 1.0 0.04369857 -0.04369857 -0.00000000 1.0 0.03277393 -0.03277393 -0.00000000 1.0 0.02184928 -0.02184928 -0.00000000 1.0 0.01092464 -0.01092464 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 -0.00000000 1.0 0.03703704 0.00000000 -0.00000000 1.0 0.05555556 -0.00000000 -0.00000000 1.0 0.07407407 0.00000000 -0.00000000 1.0 0.09259259 0.00000000 -0.00000000 1.0 0.11111111 -0.00000000 -0.00000000 1.0 0.12962963 0.00000000 -0.00000000 1.0 0.14814815 0.00000000 -0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.18518519 0.00000000 -0.00000000 1.0 0.20370370 -0.00000000 -0.00000000 1.0 0.22222222 -0.00000000 -0.00000000 1.0 0.24074074 0.00000000 -0.00000000 1.0 0.25925926 0.00000000 -0.00000000 1.0 0.27777778 0.00000000 -0.00000000 1.0 0.29629630 0.00000000 -0.00000000 1.0 0.31481481 -0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.37037037 0.00000000 -0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40740741 -0.00000000 -0.00000000 1.0 0.42592593 0.00000000 0.00000000 1.0 0.44444444 -0.00000000 -0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.48148148 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48809524 0.00000000 0.48809524 1.0 0.47619048 0.00000000 0.47619048 1.0 0.46428571 -0.00000000 0.46428571 1.0 0.45238095 -0.00000000 0.45238095 1.0 0.44047619 0.00000000 0.44047619 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40476190 -0.00000000 0.40476190 1.0 0.39285714 0.00000000 0.39285714 1.0 0.38095238 0.00000000 0.38095238 1.0 0.36904762 0.00000000 0.36904762 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34523810 -0.00000000 0.34523810 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32142857 0.00000000 0.32142857 1.0 0.30952381 -0.00000000 0.30952381 1.0 0.29761905 0.00000000 0.29761905 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27380952 0.00000000 0.27380952 1.0 0.26190476 0.00000000 0.26190476 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23809524 0.00000000 0.23809524 1.0 0.22619048 0.00000000 0.22619048 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20238095 0.00000000 0.20238095 1.0 0.19047619 0.00000000 0.19047619 1.0 0.17857143 0.00000000 0.17857143 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15476190 -0.00000000 0.15476190 1.0 0.14285714 0.00000000 0.14285714 1.0 0.13095238 0.00000000 0.13095238 1.0 0.11904762 -0.00000000 0.11904762 1.0 0.10714286 0.00000000 0.10714286 1.0 0.09523810 0.00000000 0.09523810 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.05952381 0.00000000 0.05952381 1.0 0.04761905 0.00000000 0.04761905 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.02380952 0.00000000 0.02380952 1.0 0.01190476 -0.00000000 0.01190476 1.0 0.00000000 0.00000000 0.00000000 1.0