! Pwscf input file created with ciftopw.py ! Compound: BaV2Ni3(HO5)2 &control calculation = 'bands' prefix = 'BaV2Ni3xHO5x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1049030632624035 celldm(2) = 1.0000000000000000 celldm(3) = 1.3423042521231034 celldm(4) = 0.3946416300701381 celldm(5) = 0.3946416300701381 celldm(6) = 0.5102359223991533 nat = 18 ntyp = 5 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.01428571 -0.00000000 1.0 0.02857143 0.02857143 -0.00000000 1.0 0.04285714 0.04285714 -0.00000000 1.0 0.05714286 0.05714286 -0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08571429 0.08571429 -0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.11428571 0.11428571 -0.00000000 1.0 0.12857143 0.12857143 -0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.15714286 0.15714286 -0.00000000 1.0 0.17142857 0.17142857 -0.00000000 1.0 0.18571429 0.18571429 0.00000000 1.0 0.20000000 0.20000000 -0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.22857143 0.22857143 -0.00000000 1.0 0.24285714 0.24285714 0.00000000 1.0 0.25714286 0.25714286 -0.00000000 1.0 0.27142857 0.27142857 -0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.31428571 0.31428571 -0.00000000 1.0 0.32857143 0.32857143 -0.00000000 1.0 0.34285714 0.34285714 -0.00000000 1.0 0.35714286 0.35714286 -0.00000000 1.0 0.37142857 0.37142857 0.00000000 1.0 0.38571429 0.38571429 0.00000000 1.0 0.40000000 0.40000000 -0.00000000 1.0 0.41428571 0.41428571 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.44285714 0.44285714 0.00000000 1.0 0.45714286 0.45714286 -0.00000000 1.0 0.47142857 0.47142857 0.00000000 1.0 0.48571429 0.48571429 0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50690979 0.50690979 0.02350245 1.0 0.51381959 0.51381959 0.04700489 1.0 0.52072938 0.52072938 0.07050734 1.0 0.52763917 0.52763917 0.09400979 1.0 0.53454896 0.53454896 0.11751224 1.0 0.54145876 0.54145876 0.14101468 1.0 0.54836855 0.54836855 0.16451713 1.0 0.55527834 0.55527834 0.18801958 1.0 0.55527834 0.55527834 0.18801958 1.0 0.55202667 0.55202667 0.20637137 1.0 0.54877501 0.54877501 0.22472316 1.0 0.54552334 0.54552334 0.24307495 1.0 0.54227167 0.54227167 0.26142674 1.0 0.53902001 0.53902001 0.27977852 1.0 0.53576834 0.53576834 0.29813031 1.0 0.53251667 0.53251667 0.31648210 1.0 0.52926500 0.52926500 0.33483389 1.0 0.52601334 0.52601334 0.35318568 1.0 0.52276167 0.52276167 0.37153747 1.0 0.51951000 0.51951000 0.38988926 1.0 0.51625834 0.51625834 0.40824105 1.0 0.51300667 0.51300667 0.42659284 1.0 0.50975500 0.50975500 0.44494463 1.0 0.50650333 0.50650333 0.46329642 1.0 0.50325167 0.50325167 0.48164821 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50903995 0.49096005 0.50000000 1.0 0.51807989 0.48192011 0.50000000 1.0 0.52711984 0.47288016 0.50000000 1.0 0.53615979 0.46384021 0.50000000 1.0 0.54519974 0.45480026 0.50000000 1.0 0.55423968 0.44576032 0.50000000 1.0 0.56327963 0.43672037 0.50000000 1.0 0.57231958 0.42768042 0.50000000 1.0 0.58135952 0.41864048 0.50000000 1.0 0.59039947 0.40960053 0.50000000 1.0 0.59943942 0.40056058 0.50000000 1.0 0.60847937 0.39152063 0.50000000 1.0 0.61751931 0.38248069 0.50000000 1.0 0.62655926 0.37344074 0.50000000 1.0 0.63559921 0.36440079 0.50000000 1.0 0.64463915 0.35536085 0.50000000 1.0 0.65367910 0.34632090 0.50000000 1.0 0.66271905 0.33728095 0.50000000 1.0 0.67175900 0.32824100 0.50000000 1.0 0.68079894 0.31920106 0.50000000 1.0 0.68983889 0.31016111 0.50000000 1.0 0.69887884 0.30112116 0.50000000 1.0 0.70791878 0.29208122 0.50000000 1.0 0.29208122 -0.29208122 0.50000000 1.0 0.28295368 -0.28295368 0.50000000 1.0 0.27382614 -0.27382614 0.50000000 1.0 0.26469860 -0.26469860 0.50000000 1.0 0.25557106 -0.25557106 0.50000000 1.0 0.24644353 -0.24644353 0.50000000 1.0 0.23731599 -0.23731599 0.50000000 1.0 0.22818845 -0.22818845 0.50000000 1.0 0.21906091 -0.21906091 0.50000000 1.0 0.20993337 -0.20993337 0.50000000 1.0 0.20080584 -0.20080584 0.50000000 1.0 0.19167830 -0.19167830 0.50000000 1.0 0.18255076 -0.18255076 0.50000000 1.0 0.17342322 -0.17342322 0.50000000 1.0 0.16429568 -0.16429568 0.50000000 1.0 0.15516815 -0.15516815 0.50000000 1.0 0.14604061 -0.14604061 0.50000000 1.0 0.13691307 -0.13691307 0.50000000 1.0 0.12778553 -0.12778553 0.50000000 1.0 0.11865799 -0.11865799 0.50000000 1.0 0.10953046 -0.10953046 0.50000000 1.0 0.10040292 -0.10040292 0.50000000 1.0 0.09127538 -0.09127538 0.50000000 1.0 0.08214784 -0.08214784 0.50000000 1.0 0.07302030 -0.07302030 0.50000000 1.0 0.06389277 -0.06389277 0.50000000 1.0 0.05476523 -0.05476523 0.50000000 1.0 0.04563769 -0.04563769 0.50000000 1.0 0.03651015 -0.03651015 0.50000000 1.0 0.02738261 -0.02738261 0.50000000 1.0 0.01825508 -0.01825508 0.50000000 1.0 0.00912754 -0.00912754 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01588292 0.01588292 0.51114216 1.0 0.03176583 0.03176583 0.52228432 1.0 0.04764875 0.04764875 0.53342647 1.0 0.06353167 0.06353167 0.54456863 1.0 0.07941458 0.07941458 0.55571079 1.0 0.09529750 0.09529750 0.56685295 1.0 0.11118041 0.11118041 0.57799511 1.0 0.12706333 0.12706333 0.58913726 1.0 0.14294625 0.14294625 0.60027942 1.0 0.15882916 0.15882916 0.61142158 1.0 0.17471208 0.17471208 0.62256374 1.0 0.19059500 0.19059500 0.63370590 1.0 0.20647791 0.20647791 0.64484805 1.0 0.22236083 0.22236083 0.65599021 1.0 0.23824375 0.23824375 0.66713237 1.0 0.25412666 0.25412666 0.67827453 1.0 0.27000958 0.27000958 0.68941669 1.0 0.28589250 0.28589250 0.70055884 1.0 0.30177541 0.30177541 0.71170100 1.0 0.31765833 0.31765833 0.72284316 1.0 0.33354124 0.33354124 0.73398532 1.0 0.34942416 0.34942416 0.74512748 1.0 0.36530708 0.36530708 0.75626963 1.0 0.38118999 0.38118999 0.76741179 1.0 0.39707291 0.39707291 0.77855395 1.0 0.41295583 0.41295583 0.78969611 1.0 0.42883874 0.42883874 0.80083827 1.0 0.44472166 0.44472166 0.81198042 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50924122 0.49075878 -0.00000000 1.0 0.51848245 0.48151755 -0.00000000 1.0 0.52772367 0.47227633 -0.00000000 1.0 0.53696490 0.46303510 -0.00000000 1.0 0.54620612 0.45379388 -0.00000000 1.0 0.55544734 0.44455266 -0.00000000 1.0 0.56468857 0.43531143 -0.00000000 1.0 0.57392979 0.42607021 -0.00000000 1.0 0.58317101 0.41682899 -0.00000000 1.0 0.59241224 0.40758776 -0.00000000 1.0 0.60165346 0.39834654 -0.00000000 1.0 0.61089469 0.38910531 -0.00000000 1.0 0.62013591 0.37986409 -0.00000000 1.0 0.62937713 0.37062287 -0.00000000 1.0 0.63861836 0.36138164 -0.00000000 1.0 0.64785958 0.35214042 -0.00000000 1.0 0.35214042 -0.35214042 0.00000000 1.0 0.34311118 -0.34311118 0.00000000 1.0 0.33408194 -0.33408194 0.00000000 1.0 0.32505269 -0.32505269 0.00000000 1.0 0.31602345 -0.31602345 0.00000000 1.0 0.30699421 -0.30699421 0.00000000 1.0 0.29796497 -0.29796497 0.00000000 1.0 0.28893573 -0.28893573 0.00000000 1.0 0.27990649 -0.27990649 0.00000000 1.0 0.27087724 -0.27087724 0.00000000 1.0 0.26184800 -0.26184800 0.00000000 1.0 0.25281876 -0.25281876 0.00000000 1.0 0.24378952 -0.24378952 0.00000000 1.0 0.23476028 -0.23476028 0.00000000 1.0 0.22573104 -0.22573104 0.00000000 1.0 0.21670180 -0.21670180 0.00000000 1.0 0.20767255 -0.20767255 0.00000000 1.0 0.19864331 -0.19864331 0.00000000 1.0 0.18961407 -0.18961407 0.00000000 1.0 0.18058483 -0.18058483 0.00000000 1.0 0.17155559 -0.17155559 0.00000000 1.0 0.16252635 -0.16252635 0.00000000 1.0 0.15349711 -0.15349711 0.00000000 1.0 0.14446786 -0.14446786 0.00000000 1.0 0.13543862 -0.13543862 0.00000000 1.0 0.12640938 -0.12640938 0.00000000 1.0 0.11738014 -0.11738014 0.00000000 1.0 0.10835090 -0.10835090 0.00000000 1.0 0.09932166 -0.09932166 0.00000000 1.0 0.09029241 -0.09029241 0.00000000 1.0 0.08126317 -0.08126317 0.00000000 1.0 0.07223393 -0.07223393 0.00000000 1.0 0.06320469 -0.06320469 0.00000000 1.0 0.05417545 -0.05417545 0.00000000 1.0 0.04514621 -0.04514621 0.00000000 1.0 0.03611697 -0.03611697 0.00000000 1.0 0.02708772 -0.02708772 0.00000000 1.0 0.01805848 -0.01805848 0.00000000 1.0 0.00902924 -0.00902924 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.00000000 1.0 0.03030303 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 0.00000000 0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10606061 0.00000000 0.00000000 1.0 0.12121212 0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.24242424 0.00000000 0.00000000 1.0 0.25757576 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.42424242 0.00000000 0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.46969697 0.00000000 0.00000000 1.0 0.48484848 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.48571429 1.0 0.47142857 0.00000000 0.47142857 1.0 0.45714286 0.00000000 0.45714286 1.0 0.44285714 0.00000000 0.44285714 1.0 0.42857143 -0.00000000 0.42857143 1.0 0.41428571 -0.00000000 0.41428571 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38571429 0.00000000 0.38571429 1.0 0.37142857 0.00000000 0.37142857 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34285714 0.00000000 0.34285714 1.0 0.32857143 0.00000000 0.32857143 1.0 0.31428571 0.00000000 0.31428571 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27142857 0.00000000 0.27142857 1.0 0.25714286 0.00000000 0.25714286 1.0 0.24285714 0.00000000 0.24285714 1.0 0.22857143 0.00000000 0.22857143 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18571429 0.00000000 0.18571429 1.0 0.17142857 0.00000000 0.17142857 1.0 0.15714286 0.00000000 0.15714286 1.0 0.14285714 0.00000000 0.14285714 1.0 0.12857143 0.00000000 0.12857143 1.0 0.11428571 0.00000000 0.11428571 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08571429 -0.00000000 0.08571429 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05714286 0.00000000 0.05714286 1.0 0.04285714 0.00000000 0.04285714 1.0 0.02857143 0.00000000 0.02857143 1.0 0.01428571 0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0