! Pwscf input file created with ciftopw.py ! Compound: Rb &control calculation = 'bands' prefix = 'Rb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.2640441877455366 celldm(2) = 0.8718279201903287 celldm(3) = 0.5448307978825472 celldm(4) = 0.0599207119725971 celldm(5) = 0.4925902481871544 celldm(6) = 0.8391812708766085 nat = 4 ntyp = 1 ecutwfc = 35.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 342 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.00000000 0.01923077 1.0 0.03846154 0.00000000 0.03846154 1.0 0.05769231 0.00000000 0.05769231 1.0 0.07692308 0.00000000 0.07692308 1.0 0.09615385 0.00000000 0.09615385 1.0 0.11538462 0.00000000 0.11538462 1.0 0.13461538 0.00000000 0.13461538 1.0 0.15384615 0.00000000 0.15384615 1.0 0.17307692 0.00000000 0.17307692 1.0 0.19230769 0.00000000 0.19230769 1.0 0.21153846 0.00000000 0.21153846 1.0 0.23076923 0.00000000 0.23076923 1.0 0.25000000 0.00000000 0.25000000 1.0 0.26923077 0.00000000 0.26923077 1.0 0.28846154 0.00000000 0.28846154 1.0 0.30769231 0.00000000 0.30769231 1.0 0.32692308 0.00000000 0.32692308 1.0 0.34615385 0.00000000 0.34615385 1.0 0.36538462 0.00000000 0.36538462 1.0 0.38461538 0.00000000 0.38461538 1.0 0.40384615 0.00000000 0.40384615 1.0 0.42307692 0.00000000 0.42307692 1.0 0.44230769 0.00000000 0.44230769 1.0 0.46153846 0.00000000 0.46153846 1.0 0.48076923 0.00000000 0.48076923 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.53125000 0.03125000 0.50000000 1.0 0.56250000 0.06250000 0.50000000 1.0 0.59375000 0.09375000 0.50000000 1.0 0.62500000 0.12500000 0.50000000 1.0 0.65625000 0.15625000 0.50000000 1.0 0.68750000 0.18750000 0.50000000 1.0 0.71875000 0.21875000 0.50000000 1.0 0.75000000 0.25000000 0.50000000 1.0 0.78125000 0.28125000 0.50000000 1.0 0.81250000 0.31250000 0.50000000 1.0 0.84375000 0.34375000 0.50000000 1.0 0.87500000 0.37500000 0.50000000 1.0 0.90625000 0.40625000 0.50000000 1.0 0.93750000 0.43750000 0.50000000 1.0 0.96875000 0.46875000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 0.98076923 0.50000000 0.48076923 1.0 0.96153846 0.50000000 0.46153846 1.0 0.94230769 0.50000000 0.44230769 1.0 0.92307692 0.50000000 0.42307692 1.0 0.90384615 0.50000000 0.40384615 1.0 0.88461538 0.50000000 0.38461538 1.0 0.86538462 0.50000000 0.36538462 1.0 0.84615385 0.50000000 0.34615385 1.0 0.82692308 0.50000000 0.32692308 1.0 0.80769231 0.50000000 0.30769231 1.0 0.78846154 0.50000000 0.28846154 1.0 0.76923077 0.50000000 0.26923077 1.0 0.75000000 0.50000000 0.25000000 1.0 0.73076923 0.50000000 0.23076923 1.0 0.71153846 0.50000000 0.21153846 1.0 0.69230769 0.50000000 0.19230769 1.0 0.67307692 0.50000000 0.17307692 1.0 0.65384615 0.50000000 0.15384615 1.0 0.63461538 0.50000000 0.13461538 1.0 0.61538462 0.50000000 0.11538462 1.0 0.59615385 0.50000000 0.09615385 1.0 0.57692308 0.50000000 0.07692308 1.0 0.55769231 0.50000000 0.05769231 1.0 0.53846154 0.50000000 0.03846154 1.0 0.51923077 0.50000000 0.01923077 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.46875000 0.46875000 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.40625000 0.40625000 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.28125000 0.28125000 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.15625000 0.15625000 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00622259 0.00622259 1.0 -0.00000000 0.01244517 0.01244517 1.0 -0.00000000 0.01866776 0.01866776 1.0 -0.00000000 0.02489034 0.02489034 1.0 -0.00000000 0.03111293 0.03111293 1.0 -0.00000000 0.03733551 0.03733551 1.0 -0.00000000 0.04355810 0.04355810 1.0 -0.00000000 0.04978068 0.04978068 1.0 -0.00000000 0.05600327 0.05600327 1.0 -0.00000000 0.06222585 0.06222585 1.0 -0.00000000 0.06844844 0.06844844 1.0 -0.00000000 0.07467103 0.07467103 1.0 -0.00000000 0.08089361 0.08089361 1.0 -0.00000000 0.08711620 0.08711620 1.0 -0.00000000 0.09333878 0.09333878 1.0 -0.00000000 0.09956137 0.09956137 1.0 -0.00000000 0.10578395 0.10578395 1.0 -0.00000000 0.11200654 0.11200654 1.0 -0.00000000 0.11822912 0.11822912 1.0 -0.00000000 0.12445171 0.12445171 1.0 -0.00000000 0.13067429 0.13067429 1.0 -0.00000000 0.13689688 0.13689688 1.0 -0.00000000 0.14311947 0.14311947 1.0 -0.00000000 0.14934205 0.14934205 1.0 -0.00000000 0.15556464 0.15556464 1.0 -0.00000000 0.16178722 0.16178722 1.0 -0.00000000 0.16800981 0.16800981 1.0 -0.00000000 0.17423239 0.17423239 1.0 -0.00000000 0.18045498 0.18045498 1.0 -0.00000000 0.18667756 0.18667756 1.0 -0.00000000 0.19290015 0.19290015 1.0 -0.00000000 0.19912273 0.19912273 1.0 -0.00000000 0.20534532 0.20534532 1.0 -0.00000000 0.21156791 0.21156791 1.0 -0.00000000 0.21779049 0.21779049 1.0 -0.00000000 0.22401308 0.22401308 1.0 -0.00000000 0.23023566 0.23023566 1.0 -0.00000000 0.23645825 0.23645825 1.0 -0.00000000 0.24268083 0.24268083 1.0 -0.00000000 0.24890342 0.24890342 1.0 -0.00000000 0.25512600 0.25512600 1.0 -0.00000000 0.26134859 0.26134859 1.0 -0.00000000 0.26757117 0.26757117 1.0 -0.00000000 0.27379376 0.27379376 1.0 -0.00000000 0.28001635 0.28001635 1.0 -0.00000000 0.28623893 0.28623893 1.0 -0.00000000 0.28623893 0.28623893 1.0 0.01785714 0.28434513 0.30220228 1.0 0.03571429 0.28245133 0.31816562 1.0 0.05357143 0.28055753 0.33412896 1.0 0.07142857 0.27866373 0.35009231 1.0 0.08928571 0.27676994 0.36605565 1.0 0.10714286 0.27487614 0.38201899 1.0 0.12500000 0.27298234 0.39798234 1.0 0.14285714 0.27108854 0.41394568 1.0 0.16071429 0.26919474 0.42990903 1.0 0.17857143 0.26730094 0.44587237 1.0 0.19642857 0.26540714 0.46183571 1.0 0.21428571 0.26351334 0.47779906 1.0 0.23214286 0.26161954 0.49376240 1.0 0.25000000 0.25972574 0.50972574 1.0 0.26785714 0.25783195 0.52568909 1.0 0.28571429 0.25593815 0.54165243 1.0 0.30357143 0.25404435 0.55761578 1.0 0.32142857 0.25215055 0.57357912 1.0 0.33928571 0.25025675 0.58954246 1.0 0.35714286 0.24836295 0.60550581 1.0 0.37500000 0.24646915 0.62146915 1.0 0.39285714 0.24457535 0.63743249 1.0 0.41071429 0.24268155 0.65339584 1.0 0.42857143 0.24078775 0.66935918 1.0 0.44642857 0.23889395 0.68532253 1.0 0.46428571 0.23700016 0.70128587 1.0 0.48214286 0.23510636 0.71724921 1.0 0.50000000 0.23321256 0.73321256 1.0 0.50000000 0.23321256 0.73321256 1.0 0.50000000 0.22690951 0.72690951 1.0 0.50000000 0.22060647 0.72060647 1.0 0.50000000 0.21430343 0.71430343 1.0 0.50000000 0.20800039 0.70800039 1.0 0.50000000 0.20169735 0.70169735 1.0 0.50000000 0.19539430 0.69539430 1.0 0.50000000 0.18909126 0.68909126 1.0 0.50000000 0.18278822 0.68278822 1.0 0.50000000 0.17648518 0.67648518 1.0 0.50000000 0.17018214 0.67018214 1.0 0.50000000 0.16387909 0.66387909 1.0 0.50000000 0.15757605 0.65757605 1.0 0.50000000 0.15127301 0.65127301 1.0 0.50000000 0.14496997 0.64496997 1.0 0.50000000 0.13866693 0.63866693 1.0 0.50000000 0.13236388 0.63236388 1.0 0.50000000 0.12606084 0.62606084 1.0 0.50000000 0.11975780 0.61975780 1.0 0.50000000 0.11345476 0.61345476 1.0 0.50000000 0.10715172 0.60715172 1.0 0.50000000 0.10084867 0.60084867 1.0 0.50000000 0.09454563 0.59454563 1.0 0.50000000 0.08824259 0.58824259 1.0 0.50000000 0.08193955 0.58193955 1.0 0.50000000 0.07563650 0.57563650 1.0 0.50000000 0.06933346 0.56933346 1.0 0.50000000 0.06303042 0.56303042 1.0 0.50000000 0.05672738 0.55672738 1.0 0.50000000 0.05042434 0.55042434 1.0 0.50000000 0.04412129 0.54412129 1.0 0.50000000 0.03781825 0.53781825 1.0 0.50000000 0.03151521 0.53151521 1.0 0.50000000 0.02521217 0.52521217 1.0 0.50000000 0.01890913 0.51890913 1.0 0.50000000 0.01260608 0.51260608 1.0 0.50000000 0.00630304 0.50630304 1.0 0.50000000 0.00000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50628709 0.50628709 1.0 1.00000000 0.51257418 0.51257418 1.0 1.00000000 0.51886127 0.51886127 1.0 1.00000000 0.52514836 0.52514836 1.0 1.00000000 0.53143545 0.53143545 1.0 1.00000000 0.53772254 0.53772254 1.0 1.00000000 0.54400963 0.54400963 1.0 1.00000000 0.55029672 0.55029672 1.0 1.00000000 0.55658381 0.55658381 1.0 1.00000000 0.56287090 0.56287090 1.0 1.00000000 0.56915799 0.56915799 1.0 1.00000000 0.57544508 0.57544508 1.0 1.00000000 0.58173217 0.58173217 1.0 1.00000000 0.58801926 0.58801926 1.0 1.00000000 0.59430635 0.59430635 1.0 1.00000000 0.60059344 0.60059344 1.0 1.00000000 0.60688053 0.60688053 1.0 1.00000000 0.61316762 0.61316762 1.0 1.00000000 0.61945471 0.61945471 1.0 1.00000000 0.62574181 0.62574181 1.0 1.00000000 0.63202890 0.63202890 1.0 1.00000000 0.63831599 0.63831599 1.0 1.00000000 0.64460308 0.64460308 1.0 1.00000000 0.65089017 0.65089017 1.0 1.00000000 0.65717726 0.65717726 1.0 1.00000000 0.66346435 0.66346435 1.0 1.00000000 0.66975144 0.66975144 1.0 1.00000000 0.67603853 0.67603853 1.0 1.00000000 0.68232562 0.68232562 1.0 1.00000000 0.68861271 0.68861271 1.0 1.00000000 0.69489980 0.69489980 1.0 1.00000000 0.70118689 0.70118689 1.0 1.00000000 0.70747398 0.70747398 1.0 1.00000000 0.71376107 0.71376107 1.0 -0.00000000 0.28623893 0.28623893 1.0 0.03125000 0.31627321 0.28502321 1.0 0.06250000 0.34630750 0.28380750 1.0 0.09375000 0.37634178 0.28259178 1.0 0.12500000 0.40637606 0.28137606 1.0 0.15625000 0.43641034 0.28016034 1.0 0.18750000 0.46644462 0.27894462 1.0 0.21875000 0.49647891 0.27772891 1.0 0.25000000 0.52651319 0.27651319 1.0 0.28125000 0.55654747 0.27529747 1.0 0.31250000 0.58658175 0.27408175 1.0 0.34375000 0.61661603 0.27286603 1.0 0.37500000 0.64665032 0.27165032 1.0 0.40625000 0.67668460 0.27043460 1.0 0.43750000 0.70671888 0.26921888 1.0 0.46875000 0.73675316 0.26800316 1.0 0.50000000 0.76678744 0.26678744 1.0 0.50000000 0.76678744 0.26678744 1.0 0.50000000 0.76058308 0.26058308 1.0 0.50000000 0.75437872 0.25437872 1.0 0.50000000 0.74817437 0.24817437 1.0 0.50000000 0.74197001 0.24197001 1.0 0.50000000 0.73576565 0.23576565 1.0 0.50000000 0.72956129 0.22956129 1.0 0.50000000 0.72335693 0.22335693 1.0 0.50000000 0.71715257 0.21715257 1.0 0.50000000 0.71094821 0.21094821 1.0 0.50000000 0.70474385 0.20474385 1.0 0.50000000 0.69853949 0.19853949 1.0 0.50000000 0.69233513 0.19233513 1.0 0.50000000 0.68613077 0.18613077 1.0 0.50000000 0.67992642 0.17992642 1.0 0.50000000 0.67372206 0.17372206 1.0 0.50000000 0.66751770 0.16751770 1.0 0.50000000 0.66131334 0.16131334 1.0 0.50000000 0.65510898 0.15510898 1.0 0.50000000 0.64890462 0.14890462 1.0 0.50000000 0.64270026 0.14270026 1.0 0.50000000 0.63649590 0.13649590 1.0 0.50000000 0.63029154 0.13029154 1.0 0.50000000 0.62408718 0.12408718 1.0 0.50000000 0.61788282 0.11788282 1.0 0.50000000 0.61167846 0.11167846 1.0 0.50000000 0.60547411 0.10547411 1.0 0.50000000 0.59926975 0.09926975 1.0 0.50000000 0.59306539 0.09306539 1.0 0.50000000 0.58686103 0.08686103 1.0 0.50000000 0.58065667 0.08065667 1.0 0.50000000 0.57445231 0.07445231 1.0 0.50000000 0.56824795 0.06824795 1.0 0.50000000 0.56204359 0.06204359 1.0 0.50000000 0.55583923 0.05583923 1.0 0.50000000 0.54963487 0.04963487 1.0 0.50000000 0.54343051 0.04343051 1.0 0.50000000 0.53722615 0.03722615 1.0 0.50000000 0.53102180 0.03102180 1.0 0.50000000 0.52481744 0.02481744 1.0 0.50000000 0.51861308 0.01861308 1.0 0.50000000 0.51240872 0.01240872 1.0 0.50000000 0.50620436 0.00620436 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48837209 0.48837209 0.48837209 1.0 0.47674419 0.47674419 0.47674419 1.0 0.46511628 0.46511628 0.46511628 1.0 0.45348837 0.45348837 0.45348837 1.0 0.44186047 0.44186047 0.44186047 1.0 0.43023256 0.43023256 0.43023256 1.0 0.41860465 0.41860465 0.41860465 1.0 0.40697674 0.40697674 0.40697674 1.0 0.39534884 0.39534884 0.39534884 1.0 0.38372093 0.38372093 0.38372093 1.0 0.37209302 0.37209302 0.37209302 1.0 0.36046512 0.36046512 0.36046512 1.0 0.34883721 0.34883721 0.34883721 1.0 0.33720930 0.33720930 0.33720930 1.0 0.32558140 0.32558140 0.32558140 1.0 0.31395349 0.31395349 0.31395349 1.0 0.30232558 0.30232558 0.30232558 1.0 0.29069767 0.29069767 0.29069767 1.0 0.27906977 0.27906977 0.27906977 1.0 0.26744186 0.26744186 0.26744186 1.0 0.25581395 0.25581395 0.25581395 1.0 0.24418605 0.24418605 0.24418605 1.0 0.23255814 0.23255814 0.23255814 1.0 0.22093023 0.22093023 0.22093023 1.0 0.20930233 0.20930233 0.20930233 1.0 0.19767442 0.19767442 0.19767442 1.0 0.18604651 0.18604651 0.18604651 1.0 0.17441860 0.17441860 0.17441860 1.0 0.16279070 0.16279070 0.16279070 1.0 0.15116279 0.15116279 0.15116279 1.0 0.13953488 0.13953488 0.13953488 1.0 0.12790698 0.12790698 0.12790698 1.0 0.11627907 0.11627907 0.11627907 1.0 0.10465116 0.10465116 0.10465116 1.0 0.09302326 0.09302326 0.09302326 1.0 0.08139535 0.08139535 0.08139535 1.0 0.06976744 0.06976744 0.06976744 1.0 0.05813953 0.05813953 0.05813953 1.0 0.04651163 0.04651163 0.04651163 1.0 0.03488372 0.03488372 0.03488372 1.0 0.02325581 0.02325581 0.02325581 1.0 0.01162791 0.01162791 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0