! Pwscf input file created with ciftopw.py ! Compound: Sr(AsO4)2 &control calculation = 'bands' prefix = 'SrxAsO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2230826486709994 celldm(2) = 1.3254756693045968 celldm(3) = 1.4595963514975085 celldm(4) = -0.3366143774734185 celldm(5) = -0.3360707201686242 celldm(6) = -0.0635917664187418 nat = 22 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 200 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.47727273 0.00000000 1.0 0.00000000 -0.45454545 -0.00000000 1.0 0.00000000 -0.43181818 -0.00000000 1.0 0.00000000 -0.40909091 -0.00000000 1.0 0.00000000 -0.38636364 0.00000000 1.0 0.00000000 -0.36363636 0.00000000 1.0 0.00000000 -0.34090909 0.00000000 1.0 0.00000000 -0.31818182 -0.00000000 1.0 0.00000000 -0.29545455 -0.00000000 1.0 0.00000000 -0.27272727 0.00000000 1.0 0.00000000 -0.25000000 -0.00000000 1.0 0.00000000 -0.22727273 0.00000000 1.0 0.00000000 -0.20454545 -0.00000000 1.0 0.00000000 -0.18181818 0.00000000 1.0 0.00000000 -0.15909091 0.00000000 1.0 0.00000000 -0.13636364 0.00000000 1.0 0.00000000 -0.11363636 -0.00000000 1.0 0.00000000 -0.09090909 -0.00000000 1.0 0.00000000 -0.06818182 0.00000000 1.0 0.00000000 -0.04545455 0.00000000 1.0 0.00000000 -0.02272727 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 -0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 -0.00000000 0.00000000 1.0 0.10344828 -0.00000000 0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 -0.00000000 0.00000000 1.0 0.17241379 -0.00000000 0.00000000 1.0 0.18965517 -0.00000000 0.00000000 1.0 0.20689655 -0.00000000 0.00000000 1.0 0.22413793 -0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 -0.00000000 0.00000000 1.0 0.31034483 -0.00000000 0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.34482759 -0.00000000 0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.37931034 -0.00000000 0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.41379310 -0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 -0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 0.00000000 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 -0.01724138 0.00000000 0.01724138 1.0 -0.03448276 0.00000000 0.03448276 1.0 -0.05172414 0.00000000 0.05172414 1.0 -0.06896552 0.00000000 0.06896552 1.0 -0.08620690 0.00000000 0.08620690 1.0 -0.10344828 0.00000000 0.10344828 1.0 -0.12068966 0.00000000 0.12068966 1.0 -0.13793103 0.00000000 0.13793103 1.0 -0.15517241 0.00000000 0.15517241 1.0 -0.17241379 0.00000000 0.17241379 1.0 -0.18965517 0.00000000 0.18965517 1.0 -0.20689655 0.00000000 0.20689655 1.0 -0.22413793 0.00000000 0.22413793 1.0 -0.24137931 0.00000000 0.24137931 1.0 -0.25862069 0.00000000 0.25862069 1.0 -0.27586207 0.00000000 0.27586207 1.0 -0.29310345 0.00000000 0.29310345 1.0 -0.31034483 0.00000000 0.31034483 1.0 -0.32758621 -0.00000000 0.32758621 1.0 -0.34482759 0.00000000 0.34482759 1.0 -0.36206897 0.00000000 0.36206897 1.0 -0.37931034 0.00000000 0.37931034 1.0 -0.39655172 0.00000000 0.39655172 1.0 -0.41379310 0.00000000 0.41379310 1.0 -0.43103448 0.00000000 0.43103448 1.0 -0.44827586 0.00000000 0.44827586 1.0 -0.46551724 0.00000000 0.46551724 1.0 -0.48275862 0.00000000 0.48275862 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48571429 -0.48571429 0.48571429 1.0 -0.47142857 -0.47142857 0.47142857 1.0 -0.45714286 -0.45714286 0.45714286 1.0 -0.44285714 -0.44285714 0.44285714 1.0 -0.42857143 -0.42857143 0.42857143 1.0 -0.41428571 -0.41428571 0.41428571 1.0 -0.40000000 -0.40000000 0.40000000 1.0 -0.38571429 -0.38571429 0.38571429 1.0 -0.37142857 -0.37142857 0.37142857 1.0 -0.35714286 -0.35714286 0.35714286 1.0 -0.34285714 -0.34285714 0.34285714 1.0 -0.32857143 -0.32857143 0.32857143 1.0 -0.31428571 -0.31428571 0.31428571 1.0 -0.30000000 -0.30000000 0.30000000 1.0 -0.28571429 -0.28571429 0.28571429 1.0 -0.27142857 -0.27142857 0.27142857 1.0 -0.25714286 -0.25714286 0.25714286 1.0 -0.24285714 -0.24285714 0.24285714 1.0 -0.22857143 -0.22857143 0.22857143 1.0 -0.21428571 -0.21428571 0.21428571 1.0 -0.20000000 -0.20000000 0.20000000 1.0 -0.18571429 -0.18571429 0.18571429 1.0 -0.17142857 -0.17142857 0.17142857 1.0 -0.15714286 -0.15714286 0.15714286 1.0 -0.14285714 -0.14285714 0.14285714 1.0 -0.12857143 -0.12857143 0.12857143 1.0 -0.11428571 -0.11428571 0.11428571 1.0 -0.10000000 -0.10000000 0.10000000 1.0 -0.08571429 -0.08571429 0.08571429 1.0 -0.07142857 -0.07142857 0.07142857 1.0 -0.05714286 -0.05714286 0.05714286 1.0 -0.04285714 -0.04285714 0.04285714 1.0 -0.02857143 -0.02857143 0.02857143 1.0 -0.01428571 -0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.40476190 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.47619048 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.47916667 0.47916667 1.0 0.00000000 -0.45833333 0.45833333 1.0 0.00000000 -0.43750000 0.43750000 1.0 0.00000000 -0.41666667 0.41666667 1.0 0.00000000 -0.39583333 0.39583333 1.0 0.00000000 -0.37500000 0.37500000 1.0 0.00000000 -0.35416667 0.35416667 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31250000 0.31250000 1.0 0.00000000 -0.29166667 0.29166667 1.0 0.00000000 -0.27083333 0.27083333 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.22916667 0.22916667 1.0 0.00000000 -0.20833333 0.20833333 1.0 0.00000000 -0.18750000 0.18750000 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.14583333 0.14583333 1.0 0.00000000 -0.12500000 0.12500000 1.0 0.00000000 -0.10416667 0.10416667 1.0 0.00000000 -0.08333333 0.08333333 1.0 0.00000000 -0.06250000 0.06250000 1.0 0.00000000 -0.04166667 0.04166667 1.0 0.00000000 -0.02083333 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0