! Pwscf input file created with ciftopw.py ! Compound: K2BeO2 &control calculation = 'bands' prefix = 'K2BeO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7827764932340013 celldm(2) = 1.2439537329127233 celldm(3) = 1.8536628110760602 celldm(4) = 0.6600016679609371 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 221 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02243288 0.52206259 1.0 0.00000000 0.04486575 0.54412518 1.0 0.00000000 0.06729863 0.56618777 1.0 0.00000000 0.08973150 0.58825036 1.0 0.00000000 0.11216438 0.61031295 1.0 0.00000000 0.13459726 0.63237554 1.0 0.00000000 0.15703013 0.65443813 1.0 0.00000000 0.17946301 0.67650072 1.0 0.00000000 0.20189589 0.69856331 1.0 0.00000000 0.22432876 0.72062590 1.0 0.00000000 0.24676164 0.74268849 1.0 0.00000000 0.26919451 0.76475108 1.0 0.00000000 0.29162739 0.78681368 1.0 0.00000000 0.31406027 0.80887627 1.0 0.00000000 0.33649314 0.83093886 1.0 0.00000000 0.35892602 0.85300145 1.0 0.00000000 0.38135890 0.87506404 1.0 0.00000000 0.40379177 0.89712663 1.0 0.00000000 0.42622465 0.91918922 1.0 0.00000000 0.44865752 0.94125181 1.0 0.00000000 0.47109040 0.96331440 1.0 0.00000000 0.49352328 0.98537699 1.0 0.00000000 0.49352328 0.98537699 1.0 0.00000000 0.49384711 0.96110814 1.0 0.00000000 0.49417095 0.93683929 1.0 0.00000000 0.49449479 0.91257044 1.0 0.00000000 0.49481862 0.88830159 1.0 0.00000000 0.49514246 0.86403274 1.0 0.00000000 0.49546629 0.83976389 1.0 0.00000000 0.49579013 0.81549504 1.0 0.00000000 0.49611397 0.79122619 1.0 0.00000000 0.49643780 0.76695734 1.0 0.00000000 0.49676164 0.74268849 1.0 0.00000000 0.49708547 0.71841965 1.0 0.00000000 0.49740931 0.69415080 1.0 0.00000000 0.49773315 0.66988195 1.0 0.00000000 0.49805698 0.64561310 1.0 0.00000000 0.49838082 0.62134425 1.0 0.00000000 0.49870466 0.59707540 1.0 0.00000000 0.49902849 0.57280655 1.0 0.00000000 0.49935233 0.54853770 1.0 0.00000000 0.49967616 0.52426885 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01785714 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.05357143 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08928571 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.16071429 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.19642857 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.23214286 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26785714 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30357143 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.33928571 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.41071429 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44642857 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.48214286 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50032384 0.47573115 1.0 0.50000000 0.50064767 0.45146230 1.0 0.50000000 0.50097151 0.42719345 1.0 0.50000000 0.50129534 0.40292460 1.0 0.50000000 0.50161918 0.37865575 1.0 0.50000000 0.50194302 0.35438690 1.0 0.50000000 0.50226685 0.33011805 1.0 0.50000000 0.50259069 0.30584920 1.0 0.50000000 0.50291453 0.28158035 1.0 0.50000000 0.50323836 0.25731151 1.0 0.50000000 0.50356220 0.23304266 1.0 0.50000000 0.50388603 0.20877381 1.0 0.50000000 0.50420987 0.18450496 1.0 0.50000000 0.50453371 0.16023611 1.0 0.50000000 0.50485754 0.13596726 1.0 0.50000000 0.50518138 0.11169841 1.0 0.50000000 0.50550521 0.08742956 1.0 0.50000000 0.50582905 0.06316071 1.0 0.50000000 0.50615289 0.03889186 1.0 0.50000000 0.50647672 0.01462301 1.0 0.50000000 0.50647672 0.01462301 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48214286 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.44642857 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41071429 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.33928571 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.30357143 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.26785714 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23214286 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.19642857 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.16071429 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.08928571 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05357143 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.01785714 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50647672 0.01462301 1.0 0.50000000 0.49352328 0.98537699 1.0 0.50000000 0.47109040 0.96331440 1.0 0.50000000 0.44865752 0.94125181 1.0 0.50000000 0.42622465 0.91918922 1.0 0.50000000 0.40379177 0.89712663 1.0 0.50000000 0.38135890 0.87506404 1.0 0.50000000 0.35892602 0.85300145 1.0 0.50000000 0.33649314 0.83093886 1.0 0.50000000 0.31406027 0.80887627 1.0 0.50000000 0.29162739 0.78681368 1.0 0.50000000 0.26919451 0.76475108 1.0 0.50000000 0.24676164 0.74268849 1.0 0.50000000 0.22432876 0.72062590 1.0 0.50000000 0.20189589 0.69856331 1.0 0.50000000 0.17946301 0.67650072 1.0 0.50000000 0.15703013 0.65443813 1.0 0.50000000 0.13459726 0.63237554 1.0 0.50000000 0.11216438 0.61031295 1.0 0.50000000 0.08973150 0.58825036 1.0 0.50000000 0.06729863 0.56618777 1.0 0.50000000 0.04486575 0.54412518 1.0 0.50000000 0.02243288 0.52206259 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47500000 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.42500000 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.32500000 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.27500000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22500000 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.17500000 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.07500000 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.02500000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.00000000 0.50000000 1.0 0.03571429 0.00000000 0.50000000 1.0 0.05357143 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08928571 0.00000000 0.50000000 1.0 0.10714286 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.16071429 0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.19642857 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.23214286 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26785714 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30357143 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.33928571 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39285714 0.00000000 0.50000000 1.0 0.41071429 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44642857 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.48214286 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0