! Pwscf input file created with ciftopw.py ! Compound: VAgO3 &control calculation = 'bands' prefix = 'VAgO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5903221109433812 celldm(2) = 1.0000000000000000 celldm(3) = 0.7692212212343458 celldm(4) = 0.1221359826022221 celldm(5) = 0.1221359826022221 celldm(6) = 0.0530755812390410 nat = 20 ntyp = 3 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 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.00000000 1.0 0.03225806 0.03225806 -0.00000000 1.0 0.04838710 0.04838710 0.00000000 1.0 0.06451613 0.06451613 -0.00000000 1.0 0.08064516 0.08064516 0.00000000 1.0 0.09677419 0.09677419 0.00000000 1.0 0.11290323 0.11290323 -0.00000000 1.0 0.12903226 0.12903226 -0.00000000 1.0 0.14516129 0.14516129 -0.00000000 1.0 0.16129032 0.16129032 0.00000000 1.0 0.17741935 0.17741935 0.00000000 1.0 0.19354839 0.19354839 0.00000000 1.0 0.20967742 0.20967742 0.00000000 1.0 0.22580645 0.22580645 -0.00000000 1.0 0.24193548 0.24193548 0.00000000 1.0 0.25806452 0.25806452 -0.00000000 1.0 0.27419355 0.27419355 -0.00000000 1.0 0.29032258 0.29032258 -0.00000000 1.0 0.30645161 0.30645161 -0.00000000 1.0 0.32258065 0.32258065 0.00000000 1.0 0.33870968 0.33870968 0.00000000 1.0 0.35483871 0.35483871 0.00000000 1.0 0.37096774 0.37096774 0.00000000 1.0 0.38709677 0.38709677 0.00000000 1.0 0.40322581 0.40322581 0.00000000 1.0 0.41935484 0.41935484 0.00000000 1.0 0.43548387 0.43548387 0.00000000 1.0 0.45161290 0.45161290 -0.00000000 1.0 0.46774194 0.46774194 0.00000000 1.0 0.48387097 0.48387097 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50268503 0.50268503 0.01691051 1.0 0.50537006 0.50537006 0.03382102 1.0 0.50805509 0.50805509 0.05073152 1.0 0.51074012 0.51074012 0.06764203 1.0 0.51342515 0.51342515 0.08455254 1.0 0.51611018 0.51611018 0.10146305 1.0 0.51879520 0.51879520 0.11837355 1.0 0.52148023 0.52148023 0.13528406 1.0 0.52416526 0.52416526 0.15219457 1.0 0.52685029 0.52685029 0.16910508 1.0 0.52953532 0.52953532 0.18601559 1.0 0.53222035 0.53222035 0.20292609 1.0 0.53490538 0.53490538 0.21983660 1.0 0.53759041 0.53759041 0.23674711 1.0 0.54027544 0.54027544 0.25365762 1.0 0.54296047 0.54296047 0.27056812 1.0 0.54564550 0.54564550 0.28747863 1.0 0.54833053 0.54833053 0.30438914 1.0 0.55101556 0.55101556 0.32129965 1.0 0.55370059 0.55370059 0.33821016 1.0 0.55638561 0.55638561 0.35512066 1.0 0.55907064 0.55907064 0.37203117 1.0 0.56175567 0.56175567 0.38894168 1.0 0.56444070 0.56444070 0.40585219 1.0 0.56712573 0.56712573 0.42276270 1.0 0.56712573 0.56712573 0.42276270 1.0 0.55753634 0.55753634 0.43379660 1.0 0.54794695 0.54794695 0.44483050 1.0 0.53835756 0.53835756 0.45586440 1.0 0.52876817 0.52876817 0.46689830 1.0 0.51917878 0.51917878 0.47793220 1.0 0.50958939 0.50958939 0.48896610 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51535235 0.48464765 0.50000000 1.0 0.53070470 0.46929530 0.50000000 1.0 0.54605704 0.45394296 0.50000000 1.0 0.56140939 0.43859061 0.50000000 1.0 0.57676174 0.42323826 0.50000000 1.0 0.59211409 0.40788591 0.50000000 1.0 0.40788591 -0.40788591 0.50000000 1.0 0.39219799 -0.39219799 0.50000000 1.0 0.37651007 -0.37651007 0.50000000 1.0 0.36082215 -0.36082215 0.50000000 1.0 0.34513423 -0.34513423 0.50000000 1.0 0.32944631 -0.32944631 0.50000000 1.0 0.31375839 -0.31375839 0.50000000 1.0 0.29807047 -0.29807047 0.50000000 1.0 0.28238255 -0.28238255 0.50000000 1.0 0.26669463 -0.26669463 0.50000000 1.0 0.25100672 -0.25100672 0.50000000 1.0 0.23531880 -0.23531880 0.50000000 1.0 0.21963088 -0.21963088 0.50000000 1.0 0.20394296 -0.20394296 0.50000000 1.0 0.18825504 -0.18825504 0.50000000 1.0 0.17256712 -0.17256712 0.50000000 1.0 0.15687920 -0.15687920 0.50000000 1.0 0.14119128 -0.14119128 0.50000000 1.0 0.12550336 -0.12550336 0.50000000 1.0 0.10981544 -0.10981544 0.50000000 1.0 0.09412752 -0.09412752 0.50000000 1.0 0.07843960 -0.07843960 0.50000000 1.0 0.06275168 -0.06275168 0.50000000 1.0 0.04706376 -0.04706376 0.50000000 1.0 0.03137584 -0.03137584 0.50000000 1.0 0.01568792 -0.01568792 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01603238 0.01603238 0.50286064 1.0 0.03206476 0.03206476 0.50572128 1.0 0.04809714 0.04809714 0.50858192 1.0 0.06412952 0.06412952 0.51144256 1.0 0.08016190 0.08016190 0.51430320 1.0 0.09619428 0.09619428 0.51716385 1.0 0.11222666 0.11222666 0.52002449 1.0 0.12825904 0.12825904 0.52288513 1.0 0.14429142 0.14429142 0.52574577 1.0 0.16032380 0.16032380 0.52860641 1.0 0.17635618 0.17635618 0.53146705 1.0 0.19238856 0.19238856 0.53432769 1.0 0.20842094 0.20842094 0.53718833 1.0 0.22445332 0.22445332 0.54004897 1.0 0.24048570 0.24048570 0.54290961 1.0 0.25651809 0.25651809 0.54577025 1.0 0.27255047 0.27255047 0.54863090 1.0 0.28858285 0.28858285 0.55149154 1.0 0.30461523 0.30461523 0.55435218 1.0 0.32064761 0.32064761 0.55721282 1.0 0.33667999 0.33667999 0.56007346 1.0 0.35271237 0.35271237 0.56293410 1.0 0.36874475 0.36874475 0.56579474 1.0 0.38477713 0.38477713 0.56865538 1.0 0.40080951 0.40080951 0.57151602 1.0 0.41684189 0.41684189 0.57437666 1.0 0.43287427 0.43287427 0.57723730 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50932292 0.49067708 0.00000000 1.0 0.51864584 0.48135416 0.00000000 1.0 0.48135416 -0.48135416 0.00000000 1.0 0.46582661 -0.46582661 0.00000000 1.0 0.45029905 -0.45029905 0.00000000 1.0 0.43477150 -0.43477150 0.00000000 1.0 0.41924395 -0.41924395 0.00000000 1.0 0.40371639 -0.40371639 0.00000000 1.0 0.38818884 -0.38818884 0.00000000 1.0 0.37266129 -0.37266129 0.00000000 1.0 0.35713373 -0.35713373 0.00000000 1.0 0.34160618 -0.34160618 0.00000000 1.0 0.32607862 -0.32607862 0.00000000 1.0 0.31055107 -0.31055107 0.00000000 1.0 0.29502352 -0.29502352 0.00000000 1.0 0.27949596 -0.27949596 0.00000000 1.0 0.26396841 -0.26396841 0.00000000 1.0 0.24844086 -0.24844086 0.00000000 1.0 0.23291330 -0.23291330 0.00000000 1.0 0.21738575 -0.21738575 0.00000000 1.0 0.20185820 -0.20185820 0.00000000 1.0 0.18633064 -0.18633064 0.00000000 1.0 0.17080309 -0.17080309 0.00000000 1.0 0.15527554 -0.15527554 0.00000000 1.0 0.13974798 -0.13974798 0.00000000 1.0 0.12422043 -0.12422043 0.00000000 1.0 0.10869287 -0.10869287 0.00000000 1.0 0.09316532 -0.09316532 0.00000000 1.0 0.07763777 -0.07763777 0.00000000 1.0 0.06211021 -0.06211021 0.00000000 1.0 0.04658266 -0.04658266 0.00000000 1.0 0.03105511 -0.03105511 0.00000000 1.0 0.01552755 -0.01552755 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.00000000 -0.00000000 1.0 0.04347826 0.00000000 -0.00000000 1.0 0.06521739 0.00000000 -0.00000000 1.0 0.08695652 0.00000000 -0.00000000 1.0 0.10869565 0.00000000 -0.00000000 1.0 0.13043478 0.00000000 -0.00000000 1.0 0.15217391 0.00000000 -0.00000000 1.0 0.17391304 0.00000000 -0.00000000 1.0 0.19565217 0.00000000 -0.00000000 1.0 0.21739130 0.00000000 -0.00000000 1.0 0.23913043 -0.00000000 -0.00000000 1.0 0.26086957 0.00000000 -0.00000000 1.0 0.28260870 0.00000000 -0.00000000 1.0 0.30434783 0.00000000 -0.00000000 1.0 0.32608696 0.00000000 -0.00000000 1.0 0.34782609 0.00000000 -0.00000000 1.0 0.36956522 0.00000000 0.00000000 1.0 0.39130435 0.00000000 -0.00000000 1.0 0.41304348 0.00000000 -0.00000000 1.0 0.43478261 0.00000000 -0.00000000 1.0 0.45652174 -0.00000000 -0.00000000 1.0 0.47826087 -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