! Pwscf input file created with ciftopw.py ! Compound: V2PO5 &control calculation = 'bands' prefix = 'V2PO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7157196216458690 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7271122138182583 celldm(5) = -0.7271122138182583 celldm(6) = 0.4542244276365172 nat = 16 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 276 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01190476 1.0 -0.00000000 -0.00000000 0.02380952 1.0 -0.00000000 -0.00000000 0.03571429 1.0 -0.00000000 -0.00000000 0.04761905 1.0 -0.00000000 -0.00000000 0.05952381 1.0 -0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 -0.00000000 0.09523810 1.0 -0.00000000 -0.00000000 0.10714286 1.0 -0.00000000 -0.00000000 0.11904762 1.0 -0.00000000 -0.00000000 0.13095238 1.0 -0.00000000 -0.00000000 0.14285714 1.0 -0.00000000 -0.00000000 0.15476190 1.0 -0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.17857143 1.0 -0.00000000 -0.00000000 0.19047619 1.0 -0.00000000 -0.00000000 0.20238095 1.0 -0.00000000 -0.00000000 0.21428571 1.0 -0.00000000 -0.00000000 0.22619048 1.0 -0.00000000 -0.00000000 0.23809524 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.26190476 1.0 -0.00000000 -0.00000000 0.27380952 1.0 -0.00000000 -0.00000000 0.28571429 1.0 -0.00000000 -0.00000000 0.29761905 1.0 -0.00000000 -0.00000000 0.30952381 1.0 -0.00000000 -0.00000000 0.32142857 1.0 -0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.34523810 1.0 -0.00000000 -0.00000000 0.35714286 1.0 -0.00000000 -0.00000000 0.36904762 1.0 -0.00000000 -0.00000000 0.38095238 1.0 -0.00000000 -0.00000000 0.39285714 1.0 -0.00000000 -0.00000000 0.40476190 1.0 -0.00000000 -0.00000000 0.41666667 1.0 -0.00000000 -0.00000000 0.42857143 1.0 -0.00000000 -0.00000000 0.44047619 1.0 -0.00000000 -0.00000000 0.45238095 1.0 -0.00000000 -0.00000000 0.46428571 1.0 -0.00000000 -0.00000000 0.47619048 1.0 -0.00000000 -0.00000000 0.48809524 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01172824 0.01172824 0.50000000 1.0 -0.02345647 0.02345647 0.50000000 1.0 -0.03518471 0.03518471 0.50000000 1.0 -0.04691294 0.04691294 0.50000000 1.0 -0.05864118 0.05864118 0.50000000 1.0 -0.07036941 0.07036941 0.50000000 1.0 -0.08209765 0.08209765 0.50000000 1.0 -0.09382588 0.09382588 0.50000000 1.0 -0.09382588 0.09382588 0.50000000 1.0 -0.10228785 0.10228785 0.49153804 1.0 -0.11074981 0.11074981 0.48307608 1.0 -0.11921177 0.11921177 0.47461412 1.0 -0.12767373 0.12767373 0.46615216 1.0 -0.13613569 0.13613569 0.45769020 1.0 -0.14459765 0.14459765 0.44922824 1.0 -0.15305961 0.15305961 0.44076627 1.0 -0.16152157 0.16152157 0.43230431 1.0 -0.16998353 0.16998353 0.42384235 1.0 -0.17844549 0.17844549 0.41538039 1.0 -0.18690745 0.18690745 0.40691843 1.0 -0.19536941 0.19536941 0.39845647 1.0 -0.20383137 0.20383137 0.38999451 1.0 -0.21229333 0.21229333 0.38153255 1.0 -0.22075530 0.22075530 0.37307059 1.0 -0.22921726 0.22921726 0.36460863 1.0 -0.23767922 0.23767922 0.35614667 1.0 -0.24614118 0.24614118 0.34768471 1.0 -0.25460314 0.25460314 0.33922275 1.0 -0.26306510 0.26306510 0.33076079 1.0 -0.27152706 0.27152706 0.32229882 1.0 -0.27998902 0.27998902 0.31383686 1.0 -0.28845098 0.28845098 0.30537490 1.0 -0.29691294 0.29691294 0.29691294 1.0 -0.29691294 0.29691294 0.29691294 1.0 -0.28842972 0.28842972 0.28842972 1.0 -0.27994649 0.27994649 0.27994649 1.0 -0.27146326 0.27146326 0.27146326 1.0 -0.26298003 0.26298003 0.26298003 1.0 -0.25449681 0.25449681 0.25449681 1.0 -0.24601358 0.24601358 0.24601358 1.0 -0.23753035 0.23753035 0.23753035 1.0 -0.22904713 0.22904713 0.22904713 1.0 -0.22056390 0.22056390 0.22056390 1.0 -0.21208067 0.21208067 0.21208067 1.0 -0.20359745 0.20359745 0.20359745 1.0 -0.19511422 0.19511422 0.19511422 1.0 -0.18663099 0.18663099 0.18663099 1.0 -0.17814777 0.17814777 0.17814777 1.0 -0.16966454 0.16966454 0.16966454 1.0 -0.16118131 0.16118131 0.16118131 1.0 -0.15269808 0.15269808 0.15269808 1.0 -0.14421486 0.14421486 0.14421486 1.0 -0.13573163 0.13573163 0.13573163 1.0 -0.12724840 0.12724840 0.12724840 1.0 -0.11876518 0.11876518 0.11876518 1.0 -0.11028195 0.11028195 0.11028195 1.0 -0.10179872 0.10179872 0.10179872 1.0 -0.09331550 0.09331550 0.09331550 1.0 -0.08483227 0.08483227 0.08483227 1.0 -0.07634904 0.07634904 0.07634904 1.0 -0.06786582 0.06786582 0.06786582 1.0 -0.05938259 0.05938259 0.05938259 1.0 -0.05089936 0.05089936 0.05089936 1.0 -0.04241613 0.04241613 0.04241613 1.0 -0.03393291 0.03393291 0.03393291 1.0 -0.02544968 0.02544968 0.02544968 1.0 -0.01696645 0.01696645 0.01696645 1.0 -0.00848323 0.00848323 0.00848323 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 -0.01923077 1.0 0.03846154 0.03846154 -0.03846154 1.0 0.05769231 0.05769231 -0.05769231 1.0 0.07692308 0.07692308 -0.07692308 1.0 0.09615385 0.09615385 -0.09615385 1.0 0.11538462 0.11538462 -0.11538462 1.0 0.13461538 0.13461538 -0.13461538 1.0 0.15384615 0.15384615 -0.15384615 1.0 0.17307692 0.17307692 -0.17307692 1.0 0.19230769 0.19230769 -0.19230769 1.0 0.21153846 0.21153846 -0.21153846 1.0 0.23076923 0.23076923 -0.23076923 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26923077 0.26923077 -0.26923077 1.0 0.28846154 0.28846154 -0.28846154 1.0 0.30769231 0.30769231 -0.30769231 1.0 0.32692308 0.32692308 -0.32692308 1.0 0.34615385 0.34615385 -0.34615385 1.0 0.36538462 0.36538462 -0.36538462 1.0 0.38461538 0.38461538 -0.38461538 1.0 0.40384615 0.40384615 -0.40384615 1.0 0.42307692 0.42307692 -0.42307692 1.0 0.44230769 0.44230769 -0.44230769 1.0 0.46153846 0.46153846 -0.46153846 1.0 0.48076923 0.48076923 -0.48076923 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49153804 0.50846196 -0.49153804 1.0 0.48307608 0.51692392 -0.48307608 1.0 0.47461412 0.52538588 -0.47461412 1.0 0.46615216 0.53384784 -0.46615216 1.0 0.45769020 0.54230980 -0.45769020 1.0 0.44922824 0.55077176 -0.44922824 1.0 0.44076627 0.55923373 -0.44076627 1.0 0.43230431 0.56769569 -0.43230431 1.0 0.42384235 0.57615765 -0.42384235 1.0 0.41538039 0.58461961 -0.41538039 1.0 0.40691843 0.59308157 -0.40691843 1.0 0.39845647 0.60154353 -0.39845647 1.0 0.38999451 0.61000549 -0.38999451 1.0 0.38153255 0.61846745 -0.38153255 1.0 0.37307059 0.62692941 -0.37307059 1.0 0.36460863 0.63539137 -0.36460863 1.0 0.35614667 0.64385333 -0.35614667 1.0 0.34768471 0.65231529 -0.34768471 1.0 0.33922275 0.66077725 -0.33922275 1.0 0.33076079 0.66923921 -0.33076079 1.0 0.32229882 0.67770118 -0.32229882 1.0 0.31383686 0.68616314 -0.31383686 1.0 0.30537490 0.69462510 -0.30537490 1.0 0.29691294 0.70308706 -0.29691294 1.0 0.29691294 0.70308706 -0.29691294 1.0 0.27570487 0.68858084 -0.27570487 1.0 0.25449681 0.67407462 -0.25449681 1.0 0.23328874 0.65956840 -0.23328874 1.0 0.21208067 0.64506218 -0.21208067 1.0 0.19087261 0.63055597 -0.19087261 1.0 0.16966454 0.61604975 -0.16966454 1.0 0.14845647 0.60154353 -0.14845647 1.0 0.12724840 0.58703731 -0.12724840 1.0 0.10604034 0.57253109 -0.10604034 1.0 0.08483227 0.55802487 -0.08483227 1.0 0.06362420 0.54351866 -0.06362420 1.0 0.04241613 0.52901244 -0.04241613 1.0 0.02120807 0.51450622 -0.02120807 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00833333 0.49166667 0.00833333 1.0 0.01666667 0.48333333 0.01666667 1.0 0.02500000 0.47500000 0.02500000 1.0 0.03333333 0.46666667 0.03333333 1.0 0.04166667 0.45833333 0.04166667 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05833333 0.44166667 0.05833333 1.0 0.06666667 0.43333333 0.06666667 1.0 0.07500000 0.42500000 0.07500000 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09166667 0.40833333 0.09166667 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10833333 0.39166667 0.10833333 1.0 0.11666667 0.38333333 0.11666667 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13333333 0.36666667 0.13333333 1.0 0.14166667 0.35833333 0.14166667 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15833333 0.34166667 0.15833333 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17500000 0.32500000 0.17500000 1.0 0.18333333 0.31666667 0.18333333 1.0 0.19166667 0.30833333 0.19166667 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21666667 0.28333333 0.21666667 1.0 0.22500000 0.27500000 0.22500000 1.0 0.23333333 0.26666667 0.23333333 1.0 0.24166667 0.25833333 0.24166667 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26666667 0.26666667 0.22707827 1.0 0.28333333 0.28333333 0.20415655 1.0 0.30000000 0.30000000 0.18123482 1.0 0.31666667 0.31666667 0.15831310 1.0 0.33333333 0.33333333 0.13539137 1.0 0.35000000 0.35000000 0.11246965 1.0 0.36666667 0.36666667 0.08954792 1.0 0.38333333 0.38333333 0.06662619 1.0 0.40000000 0.40000000 0.04370447 1.0 0.41666667 0.41666667 0.02078274 1.0 0.43333333 0.43333333 -0.00213898 1.0 0.45000000 0.45000000 -0.02506071 1.0 0.46666667 0.46666667 -0.04798243 1.0 0.48333333 0.48333333 -0.07090416 1.0 0.50000000 0.50000000 -0.09382588 1.0 0.50000000 0.50000000 -0.09382588 1.0 0.50000000 0.50000000 -0.10577218 1.0 0.50000000 0.50000000 -0.11771848 1.0 0.50000000 0.50000000 -0.12966478 1.0 0.50000000 0.50000000 -0.14161107 1.0 0.50000000 0.50000000 -0.15355737 1.0 0.50000000 0.50000000 -0.16550367 1.0 0.50000000 0.50000000 -0.17744997 1.0 0.50000000 0.50000000 -0.18939626 1.0 0.50000000 0.50000000 -0.20134256 1.0 0.50000000 0.50000000 -0.21328886 1.0 0.50000000 0.50000000 -0.22523516 1.0 0.50000000 0.50000000 -0.23718145 1.0 0.50000000 0.50000000 -0.24912775 1.0 0.50000000 0.50000000 -0.26107405 1.0 0.50000000 0.50000000 -0.27302035 1.0 0.50000000 0.50000000 -0.28496664 1.0 0.50000000 0.50000000 -0.29691294 1.0 0.50000000 0.50000000 -0.30885924 1.0 0.50000000 0.50000000 -0.32080554 1.0 0.50000000 0.50000000 -0.33275183 1.0 0.50000000 0.50000000 -0.34469813 1.0 0.50000000 0.50000000 -0.35664443 1.0 0.50000000 0.50000000 -0.36859073 1.0 0.50000000 0.50000000 -0.38053702 1.0 0.50000000 0.50000000 -0.39248332 1.0 0.50000000 0.50000000 -0.40442962 1.0 0.50000000 0.50000000 -0.41637592 1.0 0.50000000 0.50000000 -0.42832221 1.0 0.50000000 0.50000000 -0.44026851 1.0 0.50000000 0.50000000 -0.45221481 1.0 0.50000000 0.50000000 -0.46416111 1.0 0.50000000 0.50000000 -0.47610740 1.0 0.50000000 0.50000000 -0.48805370 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01923077 0.01923077 0.48076923 1.0 0.03846154 0.03846154 0.46153846 1.0 0.05769231 0.05769231 0.44230769 1.0 0.07692308 0.07692308 0.42307692 1.0 0.09615385 0.09615385 0.40384615 1.0 0.11538462 0.11538462 0.38461538 1.0 0.13461538 0.13461538 0.36538462 1.0 0.15384615 0.15384615 0.34615385 1.0 0.17307692 0.17307692 0.32692308 1.0 0.19230769 0.19230769 0.30769231 1.0 0.21153846 0.21153846 0.28846154 1.0 0.23076923 0.23076923 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0