! Pwscf input file created with ciftopw.py ! Compound: VP2O7 &control calculation = 'bands' prefix = 'VP2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8442043621477602 celldm(2) = 1.0000000000000000 celldm(3) = 1.2186808030497611 celldm(4) = 0.5737660314585415 celldm(5) = 0.5737660314585415 celldm(6) = 0.8574005806919177 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 309 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.05769231 0.05769231 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.09615385 0.09615385 0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.13461538 0.13461538 0.00000000 1.0 0.15384615 0.15384615 0.00000000 1.0 0.17307692 0.17307692 0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.21153846 0.21153846 0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26923077 0.26923077 0.00000000 1.0 0.28846154 0.28846154 0.00000000 1.0 0.30769231 0.30769231 0.00000000 1.0 0.32692308 0.32692308 0.00000000 1.0 0.34615385 0.34615385 0.00000000 1.0 0.36538462 0.36538462 0.00000000 1.0 0.38461538 0.38461538 0.00000000 1.0 0.40384615 0.40384615 0.00000000 1.0 0.42307692 0.42307692 0.00000000 1.0 0.44230769 0.44230769 0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.48076923 0.48076923 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51287196 0.51287196 0.02734009 1.0 0.52574393 0.52574393 0.05468018 1.0 0.53861589 0.53861589 0.08202027 1.0 0.55148786 0.55148786 0.10936037 1.0 0.56435982 0.56435982 0.13670046 1.0 0.57723179 0.57723179 0.16404055 1.0 0.59010375 0.59010375 0.19138064 1.0 0.59010375 0.59010375 0.19138064 1.0 0.58447227 0.58447227 0.21066935 1.0 0.57884078 0.57884078 0.22995806 1.0 0.57320930 0.57320930 0.24924677 1.0 0.56757781 0.56757781 0.26853548 1.0 0.56194633 0.56194633 0.28782419 1.0 0.55631484 0.55631484 0.30711290 1.0 0.55068336 0.55068336 0.32640161 1.0 0.54505187 0.54505187 0.34569032 1.0 0.53942039 0.53942039 0.36497903 1.0 0.53378891 0.53378891 0.38426774 1.0 0.52815742 0.52815742 0.40355645 1.0 0.52252594 0.52252594 0.42284516 1.0 0.51689445 0.51689445 0.44213387 1.0 0.51126297 0.51126297 0.46142258 1.0 0.50563148 0.50563148 0.48071129 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50653327 0.49346673 0.50000000 1.0 0.51306653 0.48693347 0.50000000 1.0 0.51959980 0.48040020 0.50000000 1.0 0.52613306 0.47386694 0.50000000 1.0 0.53266633 0.46733367 0.50000000 1.0 0.53919960 0.46080040 0.50000000 1.0 0.54573286 0.45426714 0.50000000 1.0 0.55226613 0.44773387 0.50000000 1.0 0.55879940 0.44120060 0.50000000 1.0 0.56533266 0.43466734 0.50000000 1.0 0.57186593 0.42813407 0.50000000 1.0 0.57839919 0.42160081 0.50000000 1.0 0.58493246 0.41506754 0.50000000 1.0 0.59146573 0.40853427 0.50000000 1.0 0.59799899 0.40200101 0.50000000 1.0 0.60453226 0.39546774 0.50000000 1.0 0.61106553 0.38893447 0.50000000 1.0 0.61759879 0.38240121 0.50000000 1.0 0.62413206 0.37586794 0.50000000 1.0 0.63066532 0.36933468 0.50000000 1.0 0.63719859 0.36280141 0.50000000 1.0 0.64373186 0.35626814 0.50000000 1.0 0.65026512 0.34973488 0.50000000 1.0 0.65679839 0.34320161 0.50000000 1.0 0.66333165 0.33666835 0.50000000 1.0 0.66986492 0.33013508 0.50000000 1.0 0.67639819 0.32360181 0.50000000 1.0 0.68293145 0.31706855 0.50000000 1.0 0.68946472 0.31053528 0.50000000 1.0 0.69599799 0.30400201 0.50000000 1.0 0.70253125 0.29746875 0.50000000 1.0 0.70906452 0.29093548 0.50000000 1.0 0.71559778 0.28440222 0.50000000 1.0 0.72213105 0.27786895 0.50000000 1.0 0.72866432 0.27133568 0.50000000 1.0 0.73519758 0.26480242 0.50000000 1.0 0.74173085 0.25826915 0.50000000 1.0 0.74826411 0.25173589 0.50000000 1.0 0.25173589 -0.25173589 0.50000000 1.0 0.24511126 -0.24511126 0.50000000 1.0 0.23848663 -0.23848663 0.50000000 1.0 0.23186200 -0.23186200 0.50000000 1.0 0.22523737 -0.22523737 0.50000000 1.0 0.21861274 -0.21861274 0.50000000 1.0 0.21198811 -0.21198811 0.50000000 1.0 0.20536349 -0.20536349 0.50000000 1.0 0.19873886 -0.19873886 0.50000000 1.0 0.19211423 -0.19211423 0.50000000 1.0 0.18548960 -0.18548960 0.50000000 1.0 0.17886497 -0.17886497 0.50000000 1.0 0.17224034 -0.17224034 0.50000000 1.0 0.16561571 -0.16561571 0.50000000 1.0 0.15899109 -0.15899109 0.50000000 1.0 0.15236646 -0.15236646 0.50000000 1.0 0.14574183 -0.14574183 0.50000000 1.0 0.13911720 -0.13911720 0.50000000 1.0 0.13249257 -0.13249257 0.50000000 1.0 0.12586794 -0.12586794 0.50000000 1.0 0.11924331 -0.11924331 0.50000000 1.0 0.11261869 -0.11261869 0.50000000 1.0 0.10599406 -0.10599406 0.50000000 1.0 0.09936943 -0.09936943 0.50000000 1.0 0.09274480 -0.09274480 0.50000000 1.0 0.08612017 -0.08612017 0.50000000 1.0 0.07949554 -0.07949554 0.50000000 1.0 0.07287091 -0.07287091 0.50000000 1.0 0.06624629 -0.06624629 0.50000000 1.0 0.05962166 -0.05962166 0.50000000 1.0 0.05299703 -0.05299703 0.50000000 1.0 0.04637240 -0.04637240 0.50000000 1.0 0.03974777 -0.03974777 0.50000000 1.0 0.03312314 -0.03312314 0.50000000 1.0 0.02649851 -0.02649851 0.50000000 1.0 0.01987389 -0.01987389 0.50000000 1.0 0.01324926 -0.01324926 0.50000000 1.0 0.00662463 -0.00662463 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02277201 0.02277201 0.51714552 1.0 0.04554403 0.04554403 0.53429104 1.0 0.06831604 0.06831604 0.55143656 1.0 0.09108806 0.09108806 0.56858208 1.0 0.11386007 0.11386007 0.58572760 1.0 0.13663208 0.13663208 0.60287312 1.0 0.15940410 0.15940410 0.62001864 1.0 0.18217611 0.18217611 0.63716416 1.0 0.20494813 0.20494813 0.65430968 1.0 0.22772014 0.22772014 0.67145520 1.0 0.25049215 0.25049215 0.68860072 1.0 0.27326417 0.27326417 0.70574624 1.0 0.29603618 0.29603618 0.72289176 1.0 0.31880819 0.31880819 0.74003728 1.0 0.34158021 0.34158021 0.75718280 1.0 0.36435222 0.36435222 0.77432832 1.0 0.38712424 0.38712424 0.79147384 1.0 0.40989625 0.40989625 0.80861936 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50667475 0.49332525 0.00000000 1.0 0.51334949 0.48665051 0.00000000 1.0 0.52002424 0.47997576 0.00000000 1.0 0.52669899 0.47330101 0.00000000 1.0 0.53337374 0.46662626 0.00000000 1.0 0.54004848 0.45995152 0.00000000 1.0 0.54672323 0.45327677 0.00000000 1.0 0.55339798 0.44660202 0.00000000 1.0 0.56007272 0.43992728 0.00000000 1.0 0.56674747 0.43325253 0.00000000 1.0 0.57342222 0.42657778 0.00000000 1.0 0.58009697 0.41990303 0.00000000 1.0 0.58677171 0.41322829 0.00000000 1.0 0.59344646 0.40655354 0.00000000 1.0 0.60012121 0.39987879 0.00000000 1.0 0.60679595 0.39320405 0.00000000 1.0 0.61347070 0.38652930 0.00000000 1.0 0.62014545 0.37985455 0.00000000 1.0 0.62682020 0.37317980 0.00000000 1.0 0.63349494 0.36650506 0.00000000 1.0 0.64016969 0.35983031 0.00000000 1.0 0.64684444 0.35315556 0.00000000 1.0 0.65351918 0.34648082 0.00000000 1.0 0.66019393 0.33980607 0.00000000 1.0 0.66686868 0.33313132 0.00000000 1.0 0.67354342 0.32645658 0.00000000 1.0 0.68021817 0.31978183 0.00000000 1.0 0.68689292 0.31310708 0.00000000 1.0 0.69356767 0.30643233 0.00000000 1.0 0.70024241 0.29975759 0.00000000 1.0 0.70691716 0.29308284 0.00000000 1.0 0.71359191 0.28640809 0.00000000 1.0 0.72026665 0.27973335 0.00000000 1.0 0.27973335 -0.27973335 -0.00000000 1.0 0.27307303 -0.27307303 -0.00000000 1.0 0.26641271 -0.26641271 -0.00000000 1.0 0.25975239 -0.25975239 -0.00000000 1.0 0.25309207 -0.25309207 -0.00000000 1.0 0.24643176 -0.24643176 -0.00000000 1.0 0.23977144 -0.23977144 -0.00000000 1.0 0.23311112 -0.23311112 -0.00000000 1.0 0.22645080 -0.22645080 -0.00000000 1.0 0.21979049 -0.21979049 -0.00000000 1.0 0.21313017 -0.21313017 -0.00000000 1.0 0.20646985 -0.20646985 -0.00000000 1.0 0.19980953 -0.19980953 -0.00000000 1.0 0.19314921 -0.19314921 -0.00000000 1.0 0.18648890 -0.18648890 -0.00000000 1.0 0.17982858 -0.17982858 -0.00000000 1.0 0.17316826 -0.17316826 -0.00000000 1.0 0.16650794 -0.16650794 -0.00000000 1.0 0.15984763 -0.15984763 -0.00000000 1.0 0.15318731 -0.15318731 -0.00000000 1.0 0.14652699 -0.14652699 -0.00000000 1.0 0.13986667 -0.13986667 -0.00000000 1.0 0.13320635 -0.13320635 -0.00000000 1.0 0.12654604 -0.12654604 -0.00000000 1.0 0.11988572 -0.11988572 -0.00000000 1.0 0.11322540 -0.11322540 -0.00000000 1.0 0.10656508 -0.10656508 -0.00000000 1.0 0.09990477 -0.09990477 -0.00000000 1.0 0.09324445 -0.09324445 -0.00000000 1.0 0.08658413 -0.08658413 -0.00000000 1.0 0.07992381 -0.07992381 -0.00000000 1.0 0.07326350 -0.07326350 -0.00000000 1.0 0.06660318 -0.06660318 -0.00000000 1.0 0.05994286 -0.05994286 -0.00000000 1.0 0.05328254 -0.05328254 -0.00000000 1.0 0.04662222 -0.04662222 -0.00000000 1.0 0.03996191 -0.03996191 -0.00000000 1.0 0.03330159 -0.03330159 -0.00000000 1.0 0.02664127 -0.02664127 -0.00000000 1.0 0.01998095 -0.01998095 -0.00000000 1.0 0.01332064 -0.01332064 -0.00000000 1.0 0.00666032 -0.00666032 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 -0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 -0.00000000 1.0 0.08750000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11250000 0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13750000 0.00000000 -0.00000000 1.0 0.15000000 0.00000000 -0.00000000 1.0 0.16250000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.18750000 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21250000 0.00000000 0.00000000 1.0 0.22500000 0.00000000 -0.00000000 1.0 0.23750000 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26250000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 -0.00000000 1.0 0.28750000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.31250000 0.00000000 -0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.33750000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36250000 0.00000000 -0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.38750000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41250000 0.00000000 0.00000000 1.0 0.42500000 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 -0.00000000 1.0 0.46250000 0.00000000 0.00000000 1.0 0.47500000 0.00000000 -0.00000000 1.0 0.48750000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48780488 0.00000000 0.48780488 1.0 0.47560976 0.00000000 0.47560976 1.0 0.46341463 0.00000000 0.46341463 1.0 0.45121951 -0.00000000 0.45121951 1.0 0.43902439 0.00000000 0.43902439 1.0 0.42682927 0.00000000 0.42682927 1.0 0.41463415 0.00000000 0.41463415 1.0 0.40243902 0.00000000 0.40243902 1.0 0.39024390 0.00000000 0.39024390 1.0 0.37804878 0.00000000 0.37804878 1.0 0.36585366 0.00000000 0.36585366 1.0 0.35365854 0.00000000 0.35365854 1.0 0.34146341 0.00000000 0.34146341 1.0 0.32926829 0.00000000 0.32926829 1.0 0.31707317 0.00000000 0.31707317 1.0 0.30487805 0.00000000 0.30487805 1.0 0.29268293 0.00000000 0.29268293 1.0 0.28048780 0.00000000 0.28048780 1.0 0.26829268 0.00000000 0.26829268 1.0 0.25609756 0.00000000 0.25609756 1.0 0.24390244 0.00000000 0.24390244 1.0 0.23170732 0.00000000 0.23170732 1.0 0.21951220 0.00000000 0.21951220 1.0 0.20731707 0.00000000 0.20731707 1.0 0.19512195 0.00000000 0.19512195 1.0 0.18292683 0.00000000 0.18292683 1.0 0.17073171 0.00000000 0.17073171 1.0 0.15853659 0.00000000 0.15853659 1.0 0.14634146 0.00000000 0.14634146 1.0 0.13414634 0.00000000 0.13414634 1.0 0.12195122 -0.00000000 0.12195122 1.0 0.10975610 -0.00000000 0.10975610 1.0 0.09756098 -0.00000000 0.09756098 1.0 0.08536585 0.00000000 0.08536585 1.0 0.07317073 0.00000000 0.07317073 1.0 0.06097561 -0.00000000 0.06097561 1.0 0.04878049 -0.00000000 0.04878049 1.0 0.03658537 0.00000000 0.03658537 1.0 0.02439024 0.00000000 0.02439024 1.0 0.01219512 -0.00000000 0.01219512 1.0 0.00000000 0.00000000 0.00000000 1.0