! Pwscf input file created with pymatgen.py ! Compound: RbBe2F5 &control calculation = 'bands' prefix = 'RbBe2F5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7157461308877693 celldm(2) = 1.0068853672937317 celldm(3) = 1.3269228909380821 celldm(4) = 0.0179032065891751 celldm(5) = 0.0121697358192614 celldm(6) = 0.4865427664960377 nat = 8 ntyp = 3 ecutwfc = 81.00000000 ecutrho = 871.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-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 292 0.50000000 0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.46153846 -0.00000000 0.00000000 1.0 0.44871795 -0.00000000 0.00000000 1.0 0.43589744 0.00000000 0.00000000 1.0 0.42307692 -0.00000000 0.00000000 1.0 0.41025641 -0.00000000 0.00000000 1.0 0.39743590 -0.00000000 0.00000000 1.0 0.38461538 -0.00000000 0.00000000 1.0 0.37179487 -0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.29487179 0.00000000 0.00000000 1.0 0.28205128 -0.00000000 0.00000000 1.0 0.26923077 -0.00000000 0.00000000 1.0 0.25641026 -0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.21794872 0.00000000 0.00000000 1.0 0.20512821 -0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.14102564 0.00000000 0.00000000 1.0 0.12820513 0.00000000 -0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.10256410 -0.00000000 0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.06410256 0.00000000 -0.00000000 1.0 0.05128205 -0.00000000 0.00000000 1.0 0.03846154 -0.00000000 -0.00000000 1.0 0.02564103 0.00000000 0.00000000 1.0 0.01282051 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01282051 0.00000000 1.0 0.00000000 0.02564103 0.00000000 1.0 0.00000000 0.03846154 0.00000000 1.0 0.00000000 0.05128205 0.00000000 1.0 0.00000000 0.06410256 0.00000000 1.0 0.00000000 0.07692308 0.00000000 1.0 0.00000000 0.08974359 0.00000000 1.0 0.00000000 0.10256410 0.00000000 1.0 0.00000000 0.11538462 0.00000000 1.0 0.00000000 0.12820513 0.00000000 1.0 0.00000000 0.14102564 0.00000000 1.0 0.00000000 0.15384615 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.17948718 0.00000000 1.0 0.00000000 0.19230769 0.00000000 1.0 0.00000000 0.20512821 0.00000000 1.0 0.00000000 0.21794872 0.00000000 1.0 0.00000000 0.23076923 0.00000000 1.0 0.00000000 0.24358974 0.00000000 1.0 0.00000000 0.25641026 0.00000000 1.0 0.00000000 0.26923077 0.00000000 1.0 0.00000000 0.28205128 0.00000000 1.0 0.00000000 0.29487179 0.00000000 1.0 0.00000000 0.30769231 0.00000000 1.0 0.00000000 0.32051282 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.34615385 0.00000000 1.0 0.00000000 0.35897436 0.00000000 1.0 0.00000000 0.37179487 0.00000000 1.0 0.00000000 0.38461538 0.00000000 1.0 0.00000000 0.39743590 0.00000000 1.0 0.00000000 0.41025641 0.00000000 1.0 0.00000000 0.42307692 0.00000000 1.0 0.00000000 0.43589744 0.00000000 1.0 0.00000000 0.44871795 0.00000000 1.0 0.00000000 0.46153846 0.00000000 1.0 0.00000000 0.47435897 0.00000000 1.0 0.00000000 0.48717949 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48750000 0.48750000 0.00000000 1.0 0.47500000 0.47500000 0.00000000 1.0 0.46250000 0.46250000 0.00000000 1.0 0.45000000 0.45000000 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.42500000 0.42500000 0.00000000 1.0 0.41250000 0.41250000 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.38750000 0.38750000 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.36250000 0.36250000 0.00000000 1.0 0.35000000 0.35000000 0.00000000 1.0 0.33750000 0.33750000 0.00000000 1.0 0.32500000 0.32500000 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.28750000 0.28750000 0.00000000 1.0 0.27500000 0.27500000 0.00000000 1.0 0.26250000 0.26250000 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.23750000 0.23750000 0.00000000 1.0 0.22500000 0.22500000 0.00000000 1.0 0.21250000 0.21250000 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.17500000 0.17500000 0.00000000 1.0 0.16250000 0.16250000 0.00000000 1.0 0.15000000 0.15000000 0.00000000 1.0 0.13750000 0.13750000 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.11250000 0.11250000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.08750000 0.08750000 0.00000000 1.0 0.07500000 0.07500000 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.03750000 0.03750000 -0.00000000 1.0 0.02500000 0.02500000 0.00000000 1.0 0.01250000 0.01250000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.21153846 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.32692308 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.44230769 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48936170 -0.00000000 0.48936170 1.0 0.47872340 0.00000000 0.47872340 1.0 0.46808511 0.00000000 0.46808511 1.0 0.45744681 -0.00000000 0.45744681 1.0 0.44680851 0.00000000 0.44680851 1.0 0.43617021 0.00000000 0.43617021 1.0 0.42553191 0.00000000 0.42553191 1.0 0.41489362 0.00000000 0.41489362 1.0 0.40425532 0.00000000 0.40425532 1.0 0.39361702 -0.00000000 0.39361702 1.0 0.38297872 -0.00000000 0.38297872 1.0 0.37234043 0.00000000 0.37234043 1.0 0.36170213 -0.00000000 0.36170213 1.0 0.35106383 -0.00000000 0.35106383 1.0 0.34042553 0.00000000 0.34042553 1.0 0.32978723 -0.00000000 0.32978723 1.0 0.31914894 -0.00000000 0.31914894 1.0 0.30851064 0.00000000 0.30851064 1.0 0.29787234 -0.00000000 0.29787234 1.0 0.28723404 0.00000000 0.28723404 1.0 0.27659574 0.00000000 0.27659574 1.0 0.26595745 -0.00000000 0.26595745 1.0 0.25531915 0.00000000 0.25531915 1.0 0.24468085 0.00000000 0.24468085 1.0 0.23404255 0.00000000 0.23404255 1.0 0.22340426 -0.00000000 0.22340426 1.0 0.21276596 0.00000000 0.21276596 1.0 0.20212766 -0.00000000 0.20212766 1.0 0.19148936 -0.00000000 0.19148936 1.0 0.18085106 -0.00000000 0.18085106 1.0 0.17021277 0.00000000 0.17021277 1.0 0.15957447 -0.00000000 0.15957447 1.0 0.14893617 0.00000000 0.14893617 1.0 0.13829787 -0.00000000 0.13829787 1.0 0.12765957 -0.00000000 0.12765957 1.0 0.11702128 0.00000000 0.11702128 1.0 0.10638298 0.00000000 0.10638298 1.0 0.09574468 -0.00000000 0.09574468 1.0 0.08510638 -0.00000000 0.08510638 1.0 0.07446809 0.00000000 0.07446809 1.0 0.06382979 -0.00000000 0.06382979 1.0 0.05319149 0.00000000 0.05319149 1.0 0.04255319 0.00000000 0.04255319 1.0 0.03191489 -0.00000000 0.03191489 1.0 0.02127660 0.00000000 0.02127660 1.0 0.01063830 -0.00000000 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01063830 0.01063830 1.0 0.00000000 0.02127660 0.02127660 1.0 0.00000000 0.03191489 0.03191489 1.0 0.00000000 0.04255319 0.04255319 1.0 0.00000000 0.05319149 0.05319149 1.0 0.00000000 0.06382979 0.06382979 1.0 0.00000000 0.07446809 0.07446809 1.0 0.00000000 0.08510638 0.08510638 1.0 0.00000000 0.09574468 0.09574468 1.0 0.00000000 0.10638298 0.10638298 1.0 0.00000000 0.11702128 0.11702128 1.0 0.00000000 0.12765957 0.12765957 1.0 0.00000000 0.13829787 0.13829787 1.0 0.00000000 0.14893617 0.14893617 1.0 0.00000000 0.15957447 0.15957447 1.0 0.00000000 0.17021277 0.17021277 1.0 0.00000000 0.18085106 0.18085106 1.0 0.00000000 0.19148936 0.19148936 1.0 0.00000000 0.20212766 0.20212766 1.0 0.00000000 0.21276596 0.21276596 1.0 0.00000000 0.22340426 0.22340426 1.0 0.00000000 0.23404255 0.23404255 1.0 0.00000000 0.24468085 0.24468085 1.0 0.00000000 0.25531915 0.25531915 1.0 0.00000000 0.26595745 0.26595745 1.0 0.00000000 0.27659574 0.27659574 1.0 0.00000000 0.28723404 0.28723404 1.0 0.00000000 0.29787234 0.29787234 1.0 0.00000000 0.30851064 0.30851064 1.0 0.00000000 0.31914894 0.31914894 1.0 0.00000000 0.32978723 0.32978723 1.0 0.00000000 0.34042553 0.34042553 1.0 0.00000000 0.35106383 0.35106383 1.0 0.00000000 0.36170213 0.36170213 1.0 0.00000000 0.37234043 0.37234043 1.0 0.00000000 0.38297872 0.38297872 1.0 0.00000000 0.39361702 0.39361702 1.0 0.00000000 0.40425532 0.40425532 1.0 0.00000000 0.41489362 0.41489362 1.0 0.00000000 0.42553191 0.42553191 1.0 0.00000000 0.43617021 0.43617021 1.0 0.00000000 0.44680851 0.44680851 1.0 0.00000000 0.45744681 0.45744681 1.0 0.00000000 0.46808511 0.46808511 1.0 0.00000000 0.47872340 0.47872340 1.0 0.00000000 0.48936170 0.48936170 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48936170 0.48936170 0.48936170 1.0 0.47872340 0.47872340 0.47872340 1.0 0.46808511 0.46808511 0.46808511 1.0 0.45744681 0.45744681 0.45744681 1.0 0.44680851 0.44680851 0.44680851 1.0 0.43617021 0.43617021 0.43617021 1.0 0.42553191 0.42553191 0.42553191 1.0 0.41489362 0.41489362 0.41489362 1.0 0.40425532 0.40425532 0.40425532 1.0 0.39361702 0.39361702 0.39361702 1.0 0.38297872 0.38297872 0.38297872 1.0 0.37234043 0.37234043 0.37234043 1.0 0.36170213 0.36170213 0.36170213 1.0 0.35106383 0.35106383 0.35106383 1.0 0.34042553 0.34042553 0.34042553 1.0 0.32978723 0.32978723 0.32978723 1.0 0.31914894 0.31914894 0.31914894 1.0 0.30851064 0.30851064 0.30851064 1.0 0.29787234 0.29787234 0.29787234 1.0 0.28723404 0.28723404 0.28723404 1.0 0.27659574 0.27659574 0.27659574 1.0 0.26595745 0.26595745 0.26595745 1.0 0.25531915 0.25531915 0.25531915 1.0 0.24468085 0.24468085 0.24468085 1.0 0.23404255 0.23404255 0.23404255 1.0 0.22340426 0.22340426 0.22340426 1.0 0.21276596 0.21276596 0.21276596 1.0 0.20212766 0.20212766 0.20212766 1.0 0.19148936 0.19148936 0.19148936 1.0 0.18085106 0.18085106 0.18085106 1.0 0.17021277 0.17021277 0.17021277 1.0 0.15957447 0.15957447 0.15957447 1.0 0.14893617 0.14893617 0.14893617 1.0 0.13829787 0.13829787 0.13829787 1.0 0.12765957 0.12765957 0.12765957 1.0 0.11702128 0.11702128 0.11702128 1.0 0.10638298 0.10638298 0.10638298 1.0 0.09574468 0.09574468 0.09574468 1.0 0.08510638 0.08510638 0.08510638 1.0 0.07446809 0.07446809 0.07446809 1.0 0.06382979 0.06382979 0.06382979 1.0 0.05319149 0.05319149 0.05319149 1.0 0.04255319 0.04255319 0.04255319 1.0 0.03191489 0.03191489 0.03191489 1.0 0.02127660 0.02127660 0.02127660 1.0 0.01063830 0.01063830 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0