! Pwscf input file created with ciftopw.py ! Compound: Rb2As3 &control calculation = 'bands' prefix = 'Rb2As3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.2209071478743283 celldm(2) = 0.9733378204227636 celldm(3) = 0.7475945408684959 celldm(4) = 0.3478841012014208 celldm(5) = 0.4089857880453729 celldm(6) = 0.7132615655096386 nat = 10 ntyp = 2 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.01562500 1.0 0.03125000 0.00000000 0.03125000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.07812500 0.00000000 0.07812500 1.0 0.09375000 0.00000000 0.09375000 1.0 0.10937500 0.00000000 0.10937500 1.0 0.12500000 0.00000000 0.12500000 1.0 0.14062500 0.00000000 0.14062500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.17187500 0.00000000 0.17187500 1.0 0.18750000 0.00000000 0.18750000 1.0 0.20312500 0.00000000 0.20312500 1.0 0.21875000 0.00000000 0.21875000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.26562500 0.00000000 0.26562500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.35937500 0.00000000 0.35937500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.43750000 0.00000000 0.43750000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01341766 0.51341766 1.0 0.50000000 0.02683533 0.52683533 1.0 0.50000000 0.04025299 0.54025299 1.0 0.50000000 0.05367065 0.55367065 1.0 0.50000000 0.06708832 0.56708832 1.0 0.50000000 0.08050598 0.58050598 1.0 0.50000000 0.09392364 0.59392364 1.0 0.50000000 0.10734131 0.60734131 1.0 0.50000000 0.12075897 0.62075897 1.0 0.50000000 0.13417663 0.63417663 1.0 0.50000000 0.13417663 0.63417663 1.0 0.48837219 0.14380356 0.63217576 1.0 0.47674438 0.15343050 0.63017488 1.0 0.46511657 0.16305743 0.62817400 1.0 0.45348876 0.17268436 0.62617312 1.0 0.44186096 0.18231129 0.62417224 1.0 0.43023315 0.19193822 0.62217137 1.0 0.41860534 0.20156515 0.62017049 1.0 0.40697753 0.21119208 0.61816961 1.0 0.39534972 0.22081901 0.61616873 1.0 0.38372191 0.23044594 0.61416785 1.0 0.37209410 0.24007287 0.61216697 1.0 0.36046629 0.24969980 0.61016610 1.0 0.34883849 0.25932673 0.60816522 1.0 0.33721068 0.26895366 0.60616434 1.0 0.32558287 0.27858059 0.60416346 1.0 0.31395506 0.28820752 0.60216258 1.0 0.30232725 0.29783446 0.60016171 1.0 0.29069944 0.30746139 0.59816083 1.0 0.27907163 0.31708832 0.59615995 1.0 0.26744382 0.32671525 0.59415907 1.0 0.25581602 0.33634218 0.59215819 1.0 0.24418821 0.34596911 0.59015732 1.0 0.23256040 0.35559604 0.58815644 1.0 0.22093259 0.36522297 0.58615556 1.0 0.20930478 0.37484990 0.58415468 1.0 0.19767697 0.38447683 0.58215380 1.0 0.18604916 0.39410376 0.58015293 1.0 0.17442135 0.40373069 0.57815205 1.0 0.16279355 0.41335762 0.57615117 1.0 0.15116574 0.42298455 0.57415029 1.0 0.13953793 0.43261149 0.57214941 1.0 0.12791012 0.44223842 0.57014853 1.0 0.11628231 0.45186535 0.56814766 1.0 0.10465450 0.46149228 0.56614678 1.0 0.09302669 0.47111921 0.56414590 1.0 0.08139888 0.48074614 0.56214502 1.0 0.06977107 0.49037307 0.56014414 1.0 0.05814327 0.50000000 0.55814327 1.0 0.05814327 0.50000000 0.55814327 1.0 0.04360745 0.50000000 0.54360745 1.0 0.02907163 0.50000000 0.52907163 1.0 0.01453582 0.50000000 0.51453582 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.48571429 0.48571429 1.0 -0.00000000 0.47142857 0.47142857 1.0 -0.00000000 0.45714286 0.45714286 1.0 -0.00000000 0.44285714 0.44285714 1.0 -0.00000000 0.42857143 0.42857143 1.0 -0.00000000 0.41428571 0.41428571 1.0 -0.00000000 0.40000000 0.40000000 1.0 -0.00000000 0.38571429 0.38571429 1.0 -0.00000000 0.37142857 0.37142857 1.0 -0.00000000 0.35714286 0.35714286 1.0 -0.00000000 0.34285714 0.34285714 1.0 -0.00000000 0.32857143 0.32857143 1.0 -0.00000000 0.31428571 0.31428571 1.0 -0.00000000 0.30000000 0.30000000 1.0 -0.00000000 0.28571429 0.28571429 1.0 -0.00000000 0.27142857 0.27142857 1.0 -0.00000000 0.25714286 0.25714286 1.0 -0.00000000 0.24285714 0.24285714 1.0 -0.00000000 0.22857143 0.22857143 1.0 -0.00000000 0.21428571 0.21428571 1.0 -0.00000000 0.20000000 0.20000000 1.0 -0.00000000 0.18571429 0.18571429 1.0 -0.00000000 0.17142857 0.17142857 1.0 -0.00000000 0.15714286 0.15714286 1.0 -0.00000000 0.14285714 0.14285714 1.0 -0.00000000 0.12857143 0.12857143 1.0 -0.00000000 0.11428571 0.11428571 1.0 -0.00000000 0.10000000 0.10000000 1.0 -0.00000000 0.08571429 0.08571429 1.0 -0.00000000 0.07142857 0.07142857 1.0 -0.00000000 0.05714286 0.05714286 1.0 -0.00000000 0.04285714 0.04285714 1.0 -0.00000000 0.02857143 0.02857143 1.0 -0.00000000 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.09523810 0.09523810 0.00000000 1.0 0.11904762 0.11904762 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.19047619 0.19047619 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.23809524 0.23809524 0.00000000 1.0 0.26190476 0.26190476 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.30952381 0.30952381 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.38095238 0.38095238 0.00000000 1.0 0.40476190 0.40476190 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.45238095 0.45238095 0.00000000 1.0 0.47619048 0.47619048 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51578060 0.50000000 0.01578060 1.0 0.53156120 0.50000000 0.03156120 1.0 0.54734179 0.50000000 0.04734179 1.0 0.56312239 0.50000000 0.06312239 1.0 0.57890299 0.50000000 0.07890299 1.0 0.59468359 0.50000000 0.09468359 1.0 0.61046418 0.50000000 0.11046418 1.0 0.62624478 0.50000000 0.12624478 1.0 0.64202538 0.50000000 0.14202538 1.0 0.65780598 0.50000000 0.15780598 1.0 0.67358657 0.50000000 0.17358657 1.0 0.68936717 0.50000000 0.18936717 1.0 0.70514777 0.50000000 0.20514777 1.0 0.72092837 0.50000000 0.22092837 1.0 0.73670896 0.50000000 0.23670896 1.0 0.75248956 0.50000000 0.25248956 1.0 0.76827016 0.50000000 0.26827016 1.0 0.78405076 0.50000000 0.28405076 1.0 0.79983136 0.50000000 0.29983136 1.0 0.81561195 0.50000000 0.31561195 1.0 0.83139255 0.50000000 0.33139255 1.0 0.84717315 0.50000000 0.34717315 1.0 0.86295375 0.50000000 0.36295375 1.0 0.87873434 0.50000000 0.37873434 1.0 0.89451494 0.50000000 0.39451494 1.0 0.91029554 0.50000000 0.41029554 1.0 0.92607614 0.50000000 0.42607614 1.0 0.94185673 0.50000000 0.44185673 1.0 0.94185673 0.50000000 0.44185673 1.0 0.93130301 0.48114010 0.45016291 1.0 0.92074929 0.46228019 0.45846910 1.0 0.91019557 0.44342029 0.46677528 1.0 0.89964184 0.42456039 0.47508146 1.0 0.88908812 0.40570048 0.48338764 1.0 0.87853440 0.38684058 0.49169382 1.0 0.86798068 0.36798068 0.50000000 1.0 0.86798068 0.36798068 0.50000000 1.0 0.84753730 0.35499156 0.50745426 1.0 0.82709393 0.34200245 0.51490851 1.0 0.80665056 0.32901334 0.52236277 1.0 0.78620719 0.31602422 0.52981703 1.0 0.76576382 0.30303511 0.53727129 1.0 0.74532045 0.29004600 0.54472554 1.0 0.72487708 0.27705688 0.55217980 1.0 0.70443371 0.26406777 0.55963406 1.0 0.68399034 0.25107865 0.56708832 1.0 0.66354697 0.23808954 0.57454257 1.0 0.64310360 0.22510043 0.58199683 1.0 0.62266023 0.21211131 0.58945109 1.0 0.60221685 0.19912220 0.59690535 1.0 0.58177348 0.18613309 0.60435960 1.0 0.56133011 0.17314397 0.61181386 1.0 0.54088674 0.16015486 0.61926812 1.0 0.52044337 0.14716575 0.62672238 1.0 0.50000000 0.13417663 0.63417663 1.0 0.50000000 0.86582337 0.36582337 1.0 0.50000000 0.85175324 0.35175324 1.0 0.50000000 0.83768311 0.33768311 1.0 0.50000000 0.82361298 0.32361298 1.0 0.50000000 0.80954285 0.30954285 1.0 0.50000000 0.79547272 0.29547272 1.0 0.50000000 0.78140259 0.28140259 1.0 0.50000000 0.76733246 0.26733246 1.0 0.50000000 0.75326233 0.25326233 1.0 0.50000000 0.73919220 0.23919220 1.0 0.50000000 0.72512207 0.22512207 1.0 0.50000000 0.71105194 0.21105194 1.0 0.50000000 0.69698181 0.19698181 1.0 0.50000000 0.68291168 0.18291168 1.0 0.50000000 0.66884155 0.16884155 1.0 0.50000000 0.65477142 0.15477142 1.0 0.50000000 0.64070129 0.14070129 1.0 0.50000000 0.62663117 0.12663117 1.0 0.50000000 0.61256104 0.11256104 1.0 0.50000000 0.59849091 0.09849091 1.0 0.50000000 0.58442078 0.08442078 1.0 0.50000000 0.57035065 0.07035065 1.0 0.50000000 0.55628052 0.05628052 1.0 0.50000000 0.54221039 0.04221039 1.0 0.50000000 0.52814026 0.02814026 1.0 0.50000000 0.51407013 0.01407013 1.0 0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02200322 0.52200322 0.50000000 1.0 0.04400644 0.54400644 0.50000000 1.0 0.06600966 0.56600966 0.50000000 1.0 0.08801288 0.58801288 0.50000000 1.0 0.11001610 0.61001610 0.50000000 1.0 0.13201932 0.63201932 0.50000000 1.0 0.86798068 0.36798068 0.50000000 1.0 0.84498188 0.34498188 0.50000000 1.0 0.82198309 0.32198309 0.50000000 1.0 0.79898430 0.29898430 0.50000000 1.0 0.77598551 0.27598551 0.50000000 1.0 0.75298671 0.25298671 0.50000000 1.0 0.72998792 0.22998792 0.50000000 1.0 0.70698913 0.20698913 0.50000000 1.0 0.68399034 0.18399034 0.50000000 1.0 0.66099155 0.16099155 0.50000000 1.0 0.63799275 0.13799275 0.50000000 1.0 0.61499396 0.11499396 0.50000000 1.0 0.59199517 0.09199517 0.50000000 1.0 0.56899638 0.06899638 0.50000000 1.0 0.54599758 0.04599758 0.50000000 1.0 0.52299879 0.02299879 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48076923 0.48076923 0.48076923 1.0 0.46153846 0.46153846 0.46153846 1.0 0.44230769 0.44230769 0.44230769 1.0 0.42307692 0.42307692 0.42307692 1.0 0.40384615 0.40384615 0.40384615 1.0 0.38461538 0.38461538 0.38461538 1.0 0.36538462 0.36538462 0.36538462 1.0 0.34615385 0.34615385 0.34615385 1.0 0.32692308 0.32692308 0.32692308 1.0 0.30769231 0.30769231 0.30769231 1.0 0.28846154 0.28846154 0.28846154 1.0 0.26923077 0.26923077 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23076923 0.23076923 0.23076923 1.0 0.21153846 0.21153846 0.21153846 1.0 0.19230769 0.19230769 0.19230769 1.0 0.17307692 0.17307692 0.17307692 1.0 0.15384615 0.15384615 0.15384615 1.0 0.13461538 0.13461538 0.13461538 1.0 0.11538462 0.11538462 0.11538462 1.0 0.09615385 0.09615385 0.09615385 1.0 0.07692308 0.07692308 0.07692308 1.0 0.05769231 0.05769231 0.05769231 1.0 0.03846154 0.03846154 0.03846154 1.0 0.01923077 0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0