! Pwscf input file created with ciftopw.py ! Compound: RbCu3S2 &control calculation = 'bands' prefix = 'RbCu3S2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4831332402740411 celldm(2) = 1.0000000000000000 celldm(3) = 1.0913155261214000 celldm(4) = 0.3656073974012051 celldm(5) = 0.3656073974012051 celldm(6) = 0.8677926824311485 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 259.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 321 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.15217391 0.15217391 0.00000000 1.0 0.17391304 0.17391304 0.00000000 1.0 0.19565217 0.19565217 0.00000000 1.0 0.21739130 0.21739130 0.00000000 1.0 0.23913043 0.23913043 0.00000000 1.0 0.26086957 0.26086957 0.00000000 1.0 0.28260870 0.28260870 0.00000000 1.0 0.30434783 0.30434783 0.00000000 1.0 0.32608696 0.32608696 0.00000000 1.0 0.34782609 0.34782609 0.00000000 1.0 0.36956522 0.36956522 0.00000000 1.0 0.39130435 0.39130435 0.00000000 1.0 0.41304348 0.41304348 0.00000000 1.0 0.43478261 0.43478261 0.00000000 1.0 0.45652174 0.45652174 0.00000000 1.0 0.47826087 0.47826087 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50861297 0.50861297 0.02570919 1.0 0.51722595 0.51722595 0.05141838 1.0 0.52583892 0.52583892 0.07712758 1.0 0.53445189 0.53445189 0.10283677 1.0 0.54306486 0.54306486 0.12854596 1.0 0.55167784 0.55167784 0.15425515 1.0 0.56029081 0.56029081 0.17996434 1.0 0.56890378 0.56890378 0.20567354 1.0 0.57751675 0.57751675 0.23138273 1.0 0.58612973 0.58612973 0.25709192 1.0 0.59474270 0.59474270 0.28280111 1.0 0.60335567 0.60335567 0.30851030 1.0 0.61196864 0.61196864 0.33421950 1.0 0.61196864 0.61196864 0.33421950 1.0 0.60077178 0.60077178 0.35079755 1.0 0.58957492 0.58957492 0.36737560 1.0 0.57837805 0.57837805 0.38395365 1.0 0.56718119 0.56718119 0.40053170 1.0 0.55598432 0.55598432 0.41710975 1.0 0.54478746 0.54478746 0.43368780 1.0 0.53359059 0.53359059 0.45026585 1.0 0.52239373 0.52239373 0.46684390 1.0 0.51119686 0.51119686 0.48342195 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50623553 0.49376447 0.50000000 1.0 0.51247106 0.48752894 0.50000000 1.0 0.51870659 0.48129341 0.50000000 1.0 0.52494212 0.47505788 0.50000000 1.0 0.53117764 0.46882236 0.50000000 1.0 0.53741317 0.46258683 0.50000000 1.0 0.54364870 0.45635130 0.50000000 1.0 0.54988423 0.45011577 0.50000000 1.0 0.55611976 0.44388024 0.50000000 1.0 0.56235529 0.43764471 0.50000000 1.0 0.56859082 0.43140918 0.50000000 1.0 0.57482635 0.42517365 0.50000000 1.0 0.58106188 0.41893812 0.50000000 1.0 0.58729741 0.41270259 0.50000000 1.0 0.59353293 0.40646707 0.50000000 1.0 0.59976846 0.40023154 0.50000000 1.0 0.60600399 0.39399601 0.50000000 1.0 0.61223952 0.38776048 0.50000000 1.0 0.61847505 0.38152495 0.50000000 1.0 0.62471058 0.37528942 0.50000000 1.0 0.63094611 0.36905389 0.50000000 1.0 0.63718164 0.36281836 0.50000000 1.0 0.64341717 0.35658283 0.50000000 1.0 0.64965270 0.35034730 0.50000000 1.0 0.65588822 0.34411178 0.50000000 1.0 0.66212375 0.33787625 0.50000000 1.0 0.66835928 0.33164072 0.50000000 1.0 0.67459481 0.32540519 0.50000000 1.0 0.68083034 0.31916966 0.50000000 1.0 0.68706587 0.31293413 0.50000000 1.0 0.69330140 0.30669860 0.50000000 1.0 0.69953693 0.30046307 0.50000000 1.0 0.70577246 0.29422754 0.50000000 1.0 0.71200799 0.28799201 0.50000000 1.0 0.71824351 0.28175649 0.50000000 1.0 0.72447904 0.27552096 0.50000000 1.0 0.73071457 0.26928543 0.50000000 1.0 0.73695010 0.26304990 0.50000000 1.0 0.74318563 0.25681437 0.50000000 1.0 0.25681437 -0.25681437 0.50000000 1.0 0.25055060 -0.25055060 0.50000000 1.0 0.24428684 -0.24428684 0.50000000 1.0 0.23802307 -0.23802307 0.50000000 1.0 0.23175931 -0.23175931 0.50000000 1.0 0.22549554 -0.22549554 0.50000000 1.0 0.21923178 -0.21923178 0.50000000 1.0 0.21296801 -0.21296801 0.50000000 1.0 0.20670425 -0.20670425 0.50000000 1.0 0.20044048 -0.20044048 0.50000000 1.0 0.19417672 -0.19417672 0.50000000 1.0 0.18791295 -0.18791295 0.50000000 1.0 0.18164919 -0.18164919 0.50000000 1.0 0.17538542 -0.17538542 0.50000000 1.0 0.16912166 -0.16912166 0.50000000 1.0 0.16285789 -0.16285789 0.50000000 1.0 0.15659413 -0.15659413 0.50000000 1.0 0.15033036 -0.15033036 0.50000000 1.0 0.14406660 -0.14406660 0.50000000 1.0 0.13780283 -0.13780283 0.50000000 1.0 0.13153907 -0.13153907 0.50000000 1.0 0.12527530 -0.12527530 0.50000000 1.0 0.11901154 -0.11901154 0.50000000 1.0 0.11274777 -0.11274777 0.50000000 1.0 0.10648401 -0.10648401 0.50000000 1.0 0.10022024 -0.10022024 0.50000000 1.0 0.09395648 -0.09395648 0.50000000 1.0 0.08769271 -0.08769271 0.50000000 1.0 0.08142895 -0.08142895 0.50000000 1.0 0.07516518 -0.07516518 0.50000000 1.0 0.06890142 -0.06890142 0.50000000 1.0 0.06263765 -0.06263765 0.50000000 1.0 0.05637389 -0.05637389 0.50000000 1.0 0.05011012 -0.05011012 0.50000000 1.0 0.04384636 -0.04384636 0.50000000 1.0 0.03758259 -0.03758259 0.50000000 1.0 0.03131883 -0.03131883 0.50000000 1.0 0.02505506 -0.02505506 0.50000000 1.0 0.01879130 -0.01879130 0.50000000 1.0 0.01252753 -0.01252753 0.50000000 1.0 0.00626377 -0.00626377 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02282537 0.02282537 0.50975179 1.0 0.04565075 0.04565075 0.51950359 1.0 0.06847612 0.06847612 0.52925538 1.0 0.09130150 0.09130150 0.53900718 1.0 0.11412687 0.11412687 0.54875897 1.0 0.13695224 0.13695224 0.55851077 1.0 0.15977762 0.15977762 0.56826256 1.0 0.18260299 0.18260299 0.57801435 1.0 0.20542836 0.20542836 0.58776615 1.0 0.22825374 0.22825374 0.59751794 1.0 0.25107911 0.25107911 0.60726974 1.0 0.27390449 0.27390449 0.61702153 1.0 0.29672986 0.29672986 0.62677333 1.0 0.31955523 0.31955523 0.63652512 1.0 0.34238061 0.34238061 0.64627692 1.0 0.36520598 0.36520598 0.65602871 1.0 0.38803136 0.38803136 0.66578050 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50619861 0.49380139 0.00000000 1.0 0.51239722 0.48760278 0.00000000 1.0 0.51859582 0.48140418 0.00000000 1.0 0.52479443 0.47520557 0.00000000 1.0 0.53099304 0.46900696 0.00000000 1.0 0.53719165 0.46280835 0.00000000 1.0 0.54339025 0.45660975 0.00000000 1.0 0.54958886 0.45041114 0.00000000 1.0 0.55578747 0.44421253 0.00000000 1.0 0.56198608 0.43801392 0.00000000 1.0 0.56818468 0.43181532 0.00000000 1.0 0.57438329 0.42561671 0.00000000 1.0 0.58058190 0.41941810 0.00000000 1.0 0.58678051 0.41321949 0.00000000 1.0 0.59297911 0.40702089 0.00000000 1.0 0.59917772 0.40082228 0.00000000 1.0 0.60537633 0.39462367 0.00000000 1.0 0.61157494 0.38842506 0.00000000 1.0 0.61777354 0.38222646 0.00000000 1.0 0.62397215 0.37602785 0.00000000 1.0 0.63017076 0.36982924 0.00000000 1.0 0.63636937 0.36363063 0.00000000 1.0 0.64256797 0.35743203 0.00000000 1.0 0.64876658 0.35123342 0.00000000 1.0 0.65496519 0.34503481 0.00000000 1.0 0.66116380 0.33883620 0.00000000 1.0 0.66736241 0.33263759 0.00000000 1.0 0.67356101 0.32643899 0.00000000 1.0 0.67975962 0.32024038 0.00000000 1.0 0.68595823 0.31404177 0.00000000 1.0 0.69215684 0.30784316 0.00000000 1.0 0.69835544 0.30164456 0.00000000 1.0 0.70455405 0.29544595 0.00000000 1.0 0.71075266 0.28924734 0.00000000 1.0 0.71695127 0.28304873 0.00000000 1.0 0.72314987 0.27685013 0.00000000 1.0 0.72934848 0.27065152 0.00000000 1.0 0.27065152 -0.27065152 -0.00000000 1.0 0.26450035 -0.26450035 -0.00000000 1.0 0.25834918 -0.25834918 -0.00000000 1.0 0.25219801 -0.25219801 -0.00000000 1.0 0.24604684 -0.24604684 -0.00000000 1.0 0.23989566 -0.23989566 -0.00000000 1.0 0.23374449 -0.23374449 -0.00000000 1.0 0.22759332 -0.22759332 -0.00000000 1.0 0.22144215 -0.22144215 -0.00000000 1.0 0.21529098 -0.21529098 -0.00000000 1.0 0.20913981 -0.20913981 -0.00000000 1.0 0.20298864 -0.20298864 -0.00000000 1.0 0.19683747 -0.19683747 -0.00000000 1.0 0.19068630 -0.19068630 -0.00000000 1.0 0.18453513 -0.18453513 -0.00000000 1.0 0.17838396 -0.17838396 -0.00000000 1.0 0.17223278 -0.17223278 -0.00000000 1.0 0.16608161 -0.16608161 -0.00000000 1.0 0.15993044 -0.15993044 -0.00000000 1.0 0.15377927 -0.15377927 -0.00000000 1.0 0.14762810 -0.14762810 -0.00000000 1.0 0.14147693 -0.14147693 -0.00000000 1.0 0.13532576 -0.13532576 -0.00000000 1.0 0.12917459 -0.12917459 -0.00000000 1.0 0.12302342 -0.12302342 -0.00000000 1.0 0.11687225 -0.11687225 -0.00000000 1.0 0.11072108 -0.11072108 -0.00000000 1.0 0.10456990 -0.10456990 -0.00000000 1.0 0.09841873 -0.09841873 -0.00000000 1.0 0.09226756 -0.09226756 -0.00000000 1.0 0.08611639 -0.08611639 -0.00000000 1.0 0.07996522 -0.07996522 -0.00000000 1.0 0.07381405 -0.07381405 -0.00000000 1.0 0.06766288 -0.06766288 -0.00000000 1.0 0.06151171 -0.06151171 -0.00000000 1.0 0.05536054 -0.05536054 -0.00000000 1.0 0.04920937 -0.04920937 -0.00000000 1.0 0.04305820 -0.04305820 -0.00000000 1.0 0.03690703 -0.03690703 -0.00000000 1.0 0.03075585 -0.03075585 -0.00000000 1.0 0.02460468 -0.02460468 -0.00000000 1.0 0.01845351 -0.01845351 -0.00000000 1.0 0.01230234 -0.01230234 -0.00000000 1.0 0.00615117 -0.00615117 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08333333 0.00000000 -0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.11904762 0.00000000 0.00000000 1.0 0.13095238 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15476190 0.00000000 0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.20238095 0.00000000 -0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22619048 0.00000000 0.00000000 1.0 0.23809524 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26190476 0.00000000 0.00000000 1.0 0.27380952 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.29761905 0.00000000 0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.34523810 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.36904762 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.40476190 0.00000000 -0.00000000 1.0 0.41666667 0.00000000 -0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44047619 0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.48809524 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48888889 0.00000000 0.48888889 1.0 0.47777778 0.00000000 0.47777778 1.0 0.46666667 0.00000000 0.46666667 1.0 0.45555556 0.00000000 0.45555556 1.0 0.44444444 0.00000000 0.44444444 1.0 0.43333333 0.00000000 0.43333333 1.0 0.42222222 0.00000000 0.42222222 1.0 0.41111111 0.00000000 0.41111111 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37777778 0.00000000 0.37777778 1.0 0.36666667 0.00000000 0.36666667 1.0 0.35555556 0.00000000 0.35555556 1.0 0.34444444 0.00000000 0.34444444 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32222222 0.00000000 0.32222222 1.0 0.31111111 0.00000000 0.31111111 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28888889 0.00000000 0.28888889 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25555556 0.00000000 0.25555556 1.0 0.24444444 0.00000000 0.24444444 1.0 0.23333333 0.00000000 0.23333333 1.0 0.22222222 0.00000000 0.22222222 1.0 0.21111111 0.00000000 0.21111111 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18888889 0.00000000 0.18888889 1.0 0.17777778 -0.00000000 0.17777778 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15555556 0.00000000 0.15555556 1.0 0.14444444 0.00000000 0.14444444 1.0 0.13333333 0.00000000 0.13333333 1.0 0.12222222 0.00000000 0.12222222 1.0 0.11111111 0.00000000 0.11111111 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08888889 0.00000000 0.08888889 1.0 0.07777778 -0.00000000 0.07777778 1.0 0.06666667 -0.00000000 0.06666667 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.04444444 -0.00000000 0.04444444 1.0 0.03333333 -0.00000000 0.03333333 1.0 0.02222222 -0.00000000 0.02222222 1.0 0.01111111 0.00000000 0.01111111 1.0 0.00000000 0.00000000 0.00000000 1.0