! Pwscf input file created with ciftopw.py ! Compound: RbVP2S7 &control calculation = 'bands' prefix = 'RbVP2S7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1448718750643572 celldm(2) = 1.0000000000000000 celldm(3) = 1.0066300772046486 celldm(4) = 0.0954714162440531 celldm(5) = 0.0954714162440531 celldm(6) = -0.1082152813052203 nat = 11 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.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 260 0.00000000 0.00000000 0.00000000 1.0 0.01326988 0.01326988 0.00127529 1.0 0.02653976 0.02653976 0.00255059 1.0 0.03980964 0.03980964 0.00382588 1.0 0.05307951 0.05307951 0.00510117 1.0 0.06634939 0.06634939 0.00637647 1.0 0.07961927 0.07961927 0.00765176 1.0 0.09288915 0.09288915 0.00892706 1.0 0.10615903 0.10615903 0.01020235 1.0 0.11942891 0.11942891 0.01147764 1.0 0.13269879 0.13269879 0.01275294 1.0 0.14596867 0.14596867 0.01402823 1.0 0.15923854 0.15923854 0.01530352 1.0 0.17250842 0.17250842 0.01657882 1.0 0.18577830 0.18577830 0.01785411 1.0 0.19904818 0.19904818 0.01912941 1.0 0.21231806 0.21231806 0.02040470 1.0 0.22558794 0.22558794 0.02167999 1.0 0.23885782 0.23885782 0.02295529 1.0 0.25212770 0.25212770 0.02423058 1.0 0.26539757 0.26539757 0.02550587 1.0 0.27866745 0.27866745 0.02678117 1.0 0.29193733 0.29193733 0.02805646 1.0 0.30520721 0.30520721 0.02933176 1.0 0.31847709 0.31847709 0.03060705 1.0 0.33174697 0.33174697 0.03188234 1.0 0.34501685 0.34501685 0.03315764 1.0 0.35828672 0.35828672 0.03443293 1.0 0.37155660 0.37155660 0.03570822 1.0 0.38482648 0.38482648 0.03698352 1.0 0.39809636 0.39809636 0.03825881 1.0 0.41136624 0.41136624 0.03953411 1.0 0.42463612 0.42463612 0.04080940 1.0 0.43790600 0.43790600 0.04208469 1.0 0.45117588 0.45117588 0.04335999 1.0 0.45117588 0.45117588 0.04335999 1.0 0.45305387 0.45305387 0.06316114 1.0 0.45493186 0.45493186 0.08296229 1.0 0.45680985 0.45680985 0.10276344 1.0 0.45868785 0.45868785 0.12256460 1.0 0.46056584 0.46056584 0.14236575 1.0 0.46244383 0.46244383 0.16216690 1.0 0.46432183 0.46432183 0.18196805 1.0 0.46619982 0.46619982 0.20176920 1.0 0.46807781 0.46807781 0.22157036 1.0 0.46995580 0.46995580 0.24137151 1.0 0.47183380 0.47183380 0.26117266 1.0 0.47371179 0.47371179 0.28097381 1.0 0.47558978 0.47558978 0.30077497 1.0 0.47746778 0.47746778 0.32057612 1.0 0.47934577 0.47934577 0.34037727 1.0 0.48122376 0.48122376 0.36017842 1.0 0.48310175 0.48310175 0.37997957 1.0 0.48497975 0.48497975 0.39978073 1.0 0.48685774 0.48685774 0.41958188 1.0 0.48873573 0.48873573 0.43938303 1.0 0.49061372 0.49061372 0.45918418 1.0 0.49249172 0.49249172 0.47898534 1.0 0.49436971 0.49436971 0.49878649 1.0 0.49436971 0.49436971 0.49878649 1.0 0.48477108 0.48477108 0.50869171 1.0 0.47517245 0.47517245 0.51859693 1.0 0.46557382 0.46557382 0.52850215 1.0 0.45597519 0.45597519 0.53840738 1.0 0.44637656 0.44637656 0.54831260 1.0 0.43677793 0.43677793 0.55821782 1.0 0.42717930 0.42717930 0.56812304 1.0 0.41758067 0.41758067 0.57802826 1.0 0.40798204 0.40798204 0.58793348 1.0 0.40798204 0.40798204 0.58793348 1.0 0.39438264 0.39438264 0.58500237 1.0 0.38078324 0.38078324 0.58207125 1.0 0.36718384 0.36718384 0.57914014 1.0 0.35358444 0.35358444 0.57620902 1.0 0.33998503 0.33998503 0.57327790 1.0 0.32638563 0.32638563 0.57034679 1.0 0.31278623 0.31278623 0.56741567 1.0 0.29918683 0.29918683 0.56448456 1.0 0.28558743 0.28558743 0.56155344 1.0 0.27198803 0.27198803 0.55862232 1.0 0.25838863 0.25838863 0.55569121 1.0 0.24478922 0.24478922 0.55276009 1.0 0.23118982 0.23118982 0.54982897 1.0 0.21759042 0.21759042 0.54689786 1.0 0.20399102 0.20399102 0.54396674 1.0 0.19039162 0.19039162 0.54103563 1.0 0.17679222 0.17679222 0.53810451 1.0 0.16319282 0.16319282 0.53517339 1.0 0.14959342 0.14959342 0.53224228 1.0 0.13599401 0.13599401 0.52931116 1.0 0.12239461 0.12239461 0.52638005 1.0 0.10879521 0.10879521 0.52344893 1.0 0.09519581 0.09519581 0.52051781 1.0 0.08159641 0.08159641 0.51758670 1.0 0.06799701 0.06799701 0.51465558 1.0 0.05439761 0.05439761 0.51172446 1.0 0.04079820 0.04079820 0.50879335 1.0 0.02719880 0.02719880 0.50586223 1.0 0.01359940 0.01359940 0.50293112 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01515152 -0.01515152 0.50000000 1.0 0.03030303 -0.03030303 0.50000000 1.0 0.04545455 -0.04545455 0.50000000 1.0 0.06060606 -0.06060606 0.50000000 1.0 0.07575758 -0.07575758 0.50000000 1.0 0.09090909 -0.09090909 0.50000000 1.0 0.10606061 -0.10606061 0.50000000 1.0 0.12121212 -0.12121212 0.50000000 1.0 0.13636364 -0.13636364 0.50000000 1.0 0.15151515 -0.15151515 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.18181818 -0.18181818 0.50000000 1.0 0.19696970 -0.19696970 0.50000000 1.0 0.21212121 -0.21212121 0.50000000 1.0 0.22727273 -0.22727273 0.50000000 1.0 0.24242424 -0.24242424 0.50000000 1.0 0.25757576 -0.25757576 0.50000000 1.0 0.27272727 -0.27272727 0.50000000 1.0 0.28787879 -0.28787879 0.50000000 1.0 0.30303030 -0.30303030 0.50000000 1.0 0.31818182 -0.31818182 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.34848485 -0.34848485 0.50000000 1.0 0.36363636 -0.36363636 0.50000000 1.0 0.37878788 -0.37878788 0.50000000 1.0 0.39393939 -0.39393939 0.50000000 1.0 0.40909091 -0.40909091 0.50000000 1.0 0.42424242 -0.42424242 0.50000000 1.0 0.43939394 -0.43939394 0.50000000 1.0 0.45454545 -0.45454545 0.50000000 1.0 0.46969697 -0.46969697 0.50000000 1.0 0.48484848 -0.48484848 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50563029 -0.49436971 0.50121351 1.0 0.59201796 -0.40798204 0.41206652 1.0 0.59013997 -0.40986003 0.39226536 1.0 0.58826197 -0.41173803 0.37246421 1.0 0.58638398 -0.41361602 0.35266306 1.0 0.58450599 -0.41549401 0.33286191 1.0 0.58262799 -0.41737201 0.31306075 1.0 0.58075000 -0.41925000 0.29325960 1.0 0.57887201 -0.42112799 0.27345845 1.0 0.57699402 -0.42300598 0.25365730 1.0 0.57511602 -0.42488398 0.23385615 1.0 0.57323803 -0.42676197 0.21405499 1.0 0.57136004 -0.42863996 0.19425384 1.0 0.56948205 -0.43051795 0.17445269 1.0 0.56760405 -0.43239595 0.15465154 1.0 0.56572606 -0.43427394 0.13485038 1.0 0.56384807 -0.43615193 0.11504923 1.0 0.56197007 -0.43802993 0.09524808 1.0 0.56009208 -0.43990792 0.07544693 1.0 0.55821409 -0.44178591 0.05564577 1.0 0.55633610 -0.44366390 0.03584462 1.0 0.55445810 -0.44554190 0.01604347 1.0 0.55258011 -0.44741989 -0.00375768 1.0 0.55070212 -0.44929788 -0.02355883 1.0 0.54882412 -0.45117588 -0.04335999 1.0 0.54882412 -0.45117588 -0.04335999 1.0 0.53905930 -0.46094070 -0.03468799 1.0 0.52929447 -0.47070553 -0.02601599 1.0 0.51952965 -0.48047035 -0.01734399 1.0 0.50976482 -0.49023518 -0.00867200 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48484848 -0.48484848 0.00000000 1.0 0.46969697 -0.46969697 0.00000000 1.0 0.45454545 -0.45454545 0.00000000 1.0 0.43939394 -0.43939394 0.00000000 1.0 0.42424242 -0.42424242 0.00000000 1.0 0.40909091 -0.40909091 0.00000000 1.0 0.39393939 -0.39393939 0.00000000 1.0 0.37878788 -0.37878788 0.00000000 1.0 0.36363636 -0.36363636 0.00000000 1.0 0.34848485 -0.34848485 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.30303030 -0.30303030 0.00000000 1.0 0.28787879 -0.28787879 0.00000000 1.0 0.27272727 -0.27272727 0.00000000 1.0 0.25757576 -0.25757576 0.00000000 1.0 0.24242424 -0.24242424 0.00000000 1.0 0.22727273 -0.22727273 0.00000000 1.0 0.21212121 -0.21212121 0.00000000 1.0 0.19696970 -0.19696970 0.00000000 1.0 0.18181818 -0.18181818 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.15151515 -0.15151515 0.00000000 1.0 0.13636364 -0.13636364 0.00000000 1.0 0.12121212 -0.12121212 0.00000000 1.0 0.10606061 -0.10606061 0.00000000 1.0 0.09090909 -0.09090909 0.00000000 1.0 0.07575758 -0.07575758 0.00000000 1.0 0.06060606 -0.06060606 0.00000000 1.0 0.04545455 -0.04545455 0.00000000 1.0 0.03030303 -0.03030303 0.00000000 1.0 0.01515152 -0.01515152 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 -0.00000000 1.0 0.08000000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.12000000 0.00000000 -0.00000000 1.0 0.14000000 0.00000000 -0.00000000 1.0 0.16000000 0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 -0.00000000 1.0 0.26000000 0.00000000 -0.00000000 1.0 0.28000000 0.00000000 -0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32000000 0.00000000 0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.42000000 0.00000000 -0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 -0.00000000 1.0 0.48000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.48484848 1.0 0.46969697 -0.00000000 0.46969697 1.0 0.45454545 0.00000000 0.45454545 1.0 0.43939394 0.00000000 0.43939394 1.0 0.42424242 0.00000000 0.42424242 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39393939 0.00000000 0.39393939 1.0 0.37878788 0.00000000 0.37878788 1.0 0.36363636 0.00000000 0.36363636 1.0 0.34848485 0.00000000 0.34848485 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30303030 0.00000000 0.30303030 1.0 0.28787879 0.00000000 0.28787879 1.0 0.27272727 0.00000000 0.27272727 1.0 0.25757576 0.00000000 0.25757576 1.0 0.24242424 0.00000000 0.24242424 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21212121 0.00000000 0.21212121 1.0 0.19696970 0.00000000 0.19696970 1.0 0.18181818 0.00000000 0.18181818 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15151515 0.00000000 0.15151515 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12121212 -0.00000000 0.12121212 1.0 0.10606061 0.00000000 0.10606061 1.0 0.09090909 -0.00000000 0.09090909 1.0 0.07575758 0.00000000 0.07575758 1.0 0.06060606 -0.00000000 0.06060606 1.0 0.04545455 0.00000000 0.04545455 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0