! Pwscf input file created with ciftopw.py ! Compound: Mg3(BO3)2 &control calculation = 'bands' prefix = 'Mg3xBO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4980977725329989 celldm(2) = 1.2003557927507227 celldm(3) = 1.8714698688014235 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 348 0.00000000 0.00000000 0.00000000 1.0 0.01428571 -0.00000000 0.00000000 1.0 0.02857143 -0.00000000 0.00000000 1.0 0.04285714 0.00000000 0.00000000 1.0 0.05714286 -0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11428571 -0.00000000 0.00000000 1.0 0.12857143 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 -0.00000000 0.00000000 1.0 0.17142857 0.00000000 0.00000000 1.0 0.18571429 -0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22857143 -0.00000000 0.00000000 1.0 0.24285714 0.00000000 0.00000000 1.0 0.25714286 0.00000000 0.00000000 1.0 0.27142857 -0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31428571 -0.00000000 0.00000000 1.0 0.32857143 -0.00000000 0.00000000 1.0 0.34285714 0.00000000 0.00000000 1.0 0.35714286 -0.00000000 0.00000000 1.0 0.37142857 -0.00000000 0.00000000 1.0 0.38571429 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41428571 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44285714 0.00000000 0.00000000 1.0 0.45714286 -0.00000000 0.00000000 1.0 0.47142857 -0.00000000 0.00000000 1.0 0.48571429 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01666667 0.00000000 1.0 0.50000000 0.03333333 0.00000000 1.0 0.50000000 0.05000000 0.00000000 1.0 0.50000000 0.06666667 0.00000000 1.0 0.50000000 0.08333333 0.00000000 1.0 0.50000000 0.10000000 0.00000000 1.0 0.50000000 0.11666667 0.00000000 1.0 0.50000000 0.13333333 0.00000000 1.0 0.50000000 0.15000000 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.18333333 0.00000000 1.0 0.50000000 0.20000000 0.00000000 1.0 0.50000000 0.21666667 0.00000000 1.0 0.50000000 0.23333333 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26666667 0.00000000 1.0 0.50000000 0.28333333 0.00000000 1.0 0.50000000 0.30000000 0.00000000 1.0 0.50000000 0.31666667 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.35000000 0.00000000 1.0 0.50000000 0.36666667 0.00000000 1.0 0.50000000 0.38333333 0.00000000 1.0 0.50000000 0.40000000 0.00000000 1.0 0.50000000 0.41666667 0.00000000 1.0 0.50000000 0.43333333 0.00000000 1.0 0.50000000 0.45000000 0.00000000 1.0 0.50000000 0.46666667 0.00000000 1.0 0.50000000 0.48333333 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48571429 0.50000000 0.00000000 1.0 0.47142857 0.50000000 0.00000000 1.0 0.45714286 0.50000000 0.00000000 1.0 0.44285714 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41428571 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38571429 0.50000000 0.00000000 1.0 0.37142857 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.34285714 0.50000000 0.00000000 1.0 0.32857143 0.50000000 0.00000000 1.0 0.31428571 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.27142857 0.50000000 0.00000000 1.0 0.25714286 0.50000000 0.00000000 1.0 0.24285714 0.50000000 0.00000000 1.0 0.22857143 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18571429 0.50000000 0.00000000 1.0 0.17142857 0.50000000 0.00000000 1.0 0.15714286 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12857143 0.50000000 0.00000000 1.0 0.11428571 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08571429 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05714286 0.50000000 0.00000000 1.0 0.04285714 0.50000000 0.00000000 1.0 0.02857143 0.50000000 0.00000000 1.0 0.01428571 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48333333 0.00000000 1.0 0.00000000 0.46666667 0.00000000 1.0 0.00000000 0.45000000 0.00000000 1.0 0.00000000 0.43333333 0.00000000 1.0 0.00000000 0.41666667 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.38333333 0.00000000 1.0 0.00000000 0.36666667 0.00000000 1.0 0.00000000 0.35000000 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.31666667 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.28333333 0.00000000 1.0 0.00000000 0.26666667 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23333333 0.00000000 1.0 0.00000000 0.21666667 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.18333333 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.15000000 0.00000000 1.0 0.00000000 0.13333333 0.00000000 1.0 0.00000000 0.11666667 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.06666667 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.03333333 0.00000000 1.0 0.00000000 0.01666667 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 -0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01428571 0.00000000 0.50000000 1.0 0.02857143 0.00000000 0.50000000 1.0 0.04285714 0.00000000 0.50000000 1.0 0.05714286 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08571429 -0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.11428571 -0.00000000 0.50000000 1.0 0.12857143 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.15714286 0.00000000 0.50000000 1.0 0.17142857 0.00000000 0.50000000 1.0 0.18571429 -0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22857143 0.00000000 0.50000000 1.0 0.24285714 0.00000000 0.50000000 1.0 0.25714286 0.00000000 0.50000000 1.0 0.27142857 -0.00000000 0.50000000 1.0 0.28571429 -0.00000000 0.50000000 1.0 0.30000000 -0.00000000 0.50000000 1.0 0.31428571 -0.00000000 0.50000000 1.0 0.32857143 -0.00000000 0.50000000 1.0 0.34285714 0.00000000 0.50000000 1.0 0.35714286 -0.00000000 0.50000000 1.0 0.37142857 -0.00000000 0.50000000 1.0 0.38571429 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.41428571 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44285714 -0.00000000 0.50000000 1.0 0.45714286 0.00000000 0.50000000 1.0 0.47142857 -0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01666667 0.50000000 1.0 0.50000000 0.03333333 0.50000000 1.0 0.50000000 0.05000000 0.50000000 1.0 0.50000000 0.06666667 0.50000000 1.0 0.50000000 0.08333333 0.50000000 1.0 0.50000000 0.10000000 0.50000000 1.0 0.50000000 0.11666667 0.50000000 1.0 0.50000000 0.13333333 0.50000000 1.0 0.50000000 0.15000000 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.18333333 0.50000000 1.0 0.50000000 0.20000000 0.50000000 1.0 0.50000000 0.21666667 0.50000000 1.0 0.50000000 0.23333333 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26666667 0.50000000 1.0 0.50000000 0.28333333 0.50000000 1.0 0.50000000 0.30000000 0.50000000 1.0 0.50000000 0.31666667 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.35000000 0.50000000 1.0 0.50000000 0.36666667 0.50000000 1.0 0.50000000 0.38333333 0.50000000 1.0 0.50000000 0.40000000 0.50000000 1.0 0.50000000 0.41666667 0.50000000 1.0 0.50000000 0.43333333 0.50000000 1.0 0.50000000 0.45000000 0.50000000 1.0 0.50000000 0.46666667 0.50000000 1.0 0.50000000 0.48333333 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.50000000 0.50000000 1.0 0.47142857 0.50000000 0.50000000 1.0 0.45714286 0.50000000 0.50000000 1.0 0.44285714 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.41428571 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38571429 0.50000000 0.50000000 1.0 0.37142857 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.34285714 0.50000000 0.50000000 1.0 0.32857143 0.50000000 0.50000000 1.0 0.31428571 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.27142857 0.50000000 0.50000000 1.0 0.25714286 0.50000000 0.50000000 1.0 0.24285714 0.50000000 0.50000000 1.0 0.22857143 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18571429 0.50000000 0.50000000 1.0 0.17142857 0.50000000 0.50000000 1.0 0.15714286 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.12857143 0.50000000 0.50000000 1.0 0.11428571 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08571429 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.05714286 0.50000000 0.50000000 1.0 0.04285714 0.50000000 0.50000000 1.0 0.02857143 0.50000000 0.50000000 1.0 0.01428571 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48333333 0.50000000 1.0 0.00000000 0.46666667 0.50000000 1.0 0.00000000 0.45000000 0.50000000 1.0 0.00000000 0.43333333 0.50000000 1.0 0.00000000 0.41666667 0.50000000 1.0 0.00000000 0.40000000 0.50000000 1.0 0.00000000 0.38333333 0.50000000 1.0 0.00000000 0.36666667 0.50000000 1.0 0.00000000 0.35000000 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.31666667 0.50000000 1.0 0.00000000 0.30000000 0.50000000 1.0 0.00000000 0.28333333 0.50000000 1.0 0.00000000 0.26666667 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23333333 0.50000000 1.0 0.00000000 0.21666667 0.50000000 1.0 0.00000000 0.20000000 0.50000000 1.0 0.00000000 0.18333333 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.15000000 0.50000000 1.0 0.00000000 0.13333333 0.50000000 1.0 0.00000000 0.11666667 0.50000000 1.0 0.00000000 0.10000000 0.50000000 1.0 0.00000000 0.08333333 0.50000000 1.0 0.00000000 0.06666667 0.50000000 1.0 0.00000000 0.05000000 0.50000000 1.0 0.00000000 0.03333333 0.50000000 1.0 0.00000000 0.01666667 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 0.00000000 0.50000000 0.13157895 1.0 0.00000000 0.50000000 0.15789474 1.0 0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 0.00000000 0.50000000 0.23684211 1.0 0.00000000 0.50000000 0.26315789 1.0 0.00000000 0.50000000 0.28947368 1.0 0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 0.00000000 0.50000000 0.36842105 1.0 0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 0.00000000 0.50000000 0.44736842 1.0 0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47368421 1.0 0.50000000 -0.00000000 0.44736842 1.0 0.50000000 -0.00000000 0.42105263 1.0 0.50000000 0.00000000 0.39473684 1.0 0.50000000 0.00000000 0.36842105 1.0 0.50000000 -0.00000000 0.34210526 1.0 0.50000000 0.00000000 0.31578947 1.0 0.50000000 -0.00000000 0.28947368 1.0 0.50000000 0.00000000 0.26315789 1.0 0.50000000 -0.00000000 0.23684211 1.0 0.50000000 0.00000000 0.21052632 1.0 0.50000000 -0.00000000 0.18421053 1.0 0.50000000 0.00000000 0.15789474 1.0 0.50000000 -0.00000000 0.13157895 1.0 0.50000000 -0.00000000 0.10526316 1.0 0.50000000 -0.00000000 0.07894737 1.0 0.50000000 0.00000000 0.05263158 1.0 0.50000000 -0.00000000 0.02631579 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02631579 1.0 0.50000000 0.50000000 0.05263158 1.0 0.50000000 0.50000000 0.07894737 1.0 0.50000000 0.50000000 0.10526316 1.0 0.50000000 0.50000000 0.13157895 1.0 0.50000000 0.50000000 0.15789474 1.0 0.50000000 0.50000000 0.18421053 1.0 0.50000000 0.50000000 0.21052632 1.0 0.50000000 0.50000000 0.23684211 1.0 0.50000000 0.50000000 0.26315789 1.0 0.50000000 0.50000000 0.28947368 1.0 0.50000000 0.50000000 0.31578947 1.0 0.50000000 0.50000000 0.34210526 1.0 0.50000000 0.50000000 0.36842105 1.0 0.50000000 0.50000000 0.39473684 1.0 0.50000000 0.50000000 0.42105263 1.0 0.50000000 0.50000000 0.44736842 1.0 0.50000000 0.50000000 0.47368421 1.0 0.50000000 0.50000000 0.50000000 1.0