! Pwscf input file created with ciftopw.py ! Compound: MoPO5 &control calculation = 'bands' prefix = 'MoPO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7667809768559568 celldm(2) = 1.0000000000000000 celldm(3) = 1.4100338239416577 celldm(4) = 0.3400962693695823 celldm(5) = 0.3400962693695823 celldm(6) = 0.0262018477378023 nat = 14 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-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 294 0.00000000 0.00000000 0.00000000 1.0 0.01064566 0.01064566 0.00135163 1.0 0.02129132 0.02129132 0.00270325 1.0 0.03193697 0.03193697 0.00405488 1.0 0.04258263 0.04258263 0.00540650 1.0 0.05322829 0.05322829 0.00675813 1.0 0.06387395 0.06387395 0.00810975 1.0 0.07451961 0.07451961 0.00946138 1.0 0.08516526 0.08516526 0.01081300 1.0 0.09581092 0.09581092 0.01216463 1.0 0.10645658 0.10645658 0.01351625 1.0 0.11710224 0.11710224 0.01486788 1.0 0.12774790 0.12774790 0.01621950 1.0 0.13839356 0.13839356 0.01757113 1.0 0.14903921 0.14903921 0.01892275 1.0 0.15968487 0.15968487 0.02027438 1.0 0.17033053 0.17033053 0.02162600 1.0 0.18097619 0.18097619 0.02297763 1.0 0.19162185 0.19162185 0.02432925 1.0 0.20226750 0.20226750 0.02568088 1.0 0.21291316 0.21291316 0.02703250 1.0 0.22355882 0.22355882 0.02838413 1.0 0.23420448 0.23420448 0.02973575 1.0 0.24485014 0.24485014 0.03108738 1.0 0.25549579 0.25549579 0.03243900 1.0 0.26614145 0.26614145 0.03379063 1.0 0.27678711 0.27678711 0.03514225 1.0 0.28743277 0.28743277 0.03649388 1.0 0.29807843 0.29807843 0.03784550 1.0 0.30872409 0.30872409 0.03919713 1.0 0.31936974 0.31936974 0.04054875 1.0 0.33001540 0.33001540 0.04190038 1.0 0.34066106 0.34066106 0.04325200 1.0 0.35130672 0.35130672 0.04460363 1.0 0.36195238 0.36195238 0.04595525 1.0 0.37259803 0.37259803 0.04730688 1.0 0.38324369 0.38324369 0.04865850 1.0 0.39388935 0.39388935 0.05001013 1.0 0.40453501 0.40453501 0.05136175 1.0 0.41518067 0.41518067 0.05271338 1.0 0.42582632 0.42582632 0.05406500 1.0 0.43647198 0.43647198 0.05541663 1.0 0.44711764 0.44711764 0.05676825 1.0 0.45776330 0.45776330 0.05811988 1.0 0.46840896 0.46840896 0.05947150 1.0 0.46840896 0.46840896 0.05947150 1.0 0.47382246 0.47382246 0.08191580 1.0 0.47923596 0.47923596 0.10436010 1.0 0.48464947 0.48464947 0.12680440 1.0 0.49006297 0.49006297 0.14924870 1.0 0.49547647 0.49547647 0.17169300 1.0 0.50088998 0.50088998 0.19413729 1.0 0.50630348 0.50630348 0.21658159 1.0 0.50630348 0.50630348 0.21658159 1.0 0.50588325 0.50588325 0.23547615 1.0 0.50546301 0.50546301 0.25437071 1.0 0.50504278 0.50504278 0.27326527 1.0 0.50462255 0.50462255 0.29215984 1.0 0.50420232 0.50420232 0.31105440 1.0 0.50378209 0.50378209 0.32994896 1.0 0.50336186 0.50336186 0.34884352 1.0 0.50294162 0.50294162 0.36773808 1.0 0.50252139 0.50252139 0.38663264 1.0 0.50210116 0.50210116 0.40552720 1.0 0.50168093 0.50168093 0.42442176 1.0 0.50126070 0.50126070 0.44331632 1.0 0.50084046 0.50084046 0.46221088 1.0 0.50042023 0.50042023 0.48110544 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51143376 0.48856624 0.50000000 1.0 0.52286752 0.47713248 0.50000000 1.0 0.53430128 0.46569872 0.50000000 1.0 0.54573504 0.45426496 0.50000000 1.0 0.55716880 0.44283120 0.50000000 1.0 0.56860256 0.43139744 0.50000000 1.0 0.58003632 0.41996368 0.50000000 1.0 0.59147008 0.40852992 0.50000000 1.0 0.40852992 -0.40852992 0.50000000 1.0 0.39718187 -0.39718187 0.50000000 1.0 0.38583382 -0.38583382 0.50000000 1.0 0.37448576 -0.37448576 0.50000000 1.0 0.36313771 -0.36313771 0.50000000 1.0 0.35178966 -0.35178966 0.50000000 1.0 0.34044160 -0.34044160 0.50000000 1.0 0.32909355 -0.32909355 0.50000000 1.0 0.31774550 -0.31774550 0.50000000 1.0 0.30639744 -0.30639744 0.50000000 1.0 0.29504939 -0.29504939 0.50000000 1.0 0.28370134 -0.28370134 0.50000000 1.0 0.27235328 -0.27235328 0.50000000 1.0 0.26100523 -0.26100523 0.50000000 1.0 0.24965718 -0.24965718 0.50000000 1.0 0.23830912 -0.23830912 0.50000000 1.0 0.22696107 -0.22696107 0.50000000 1.0 0.21561302 -0.21561302 0.50000000 1.0 0.20426496 -0.20426496 0.50000000 1.0 0.19291691 -0.19291691 0.50000000 1.0 0.18156886 -0.18156886 0.50000000 1.0 0.17022080 -0.17022080 0.50000000 1.0 0.15887275 -0.15887275 0.50000000 1.0 0.14752469 -0.14752469 0.50000000 1.0 0.13617664 -0.13617664 0.50000000 1.0 0.12482859 -0.12482859 0.50000000 1.0 0.11348053 -0.11348053 0.50000000 1.0 0.10213248 -0.10213248 0.50000000 1.0 0.09078443 -0.09078443 0.50000000 1.0 0.07943637 -0.07943637 0.50000000 1.0 0.06808832 -0.06808832 0.50000000 1.0 0.05674027 -0.05674027 0.50000000 1.0 0.04539221 -0.04539221 0.50000000 1.0 0.03404416 -0.03404416 0.50000000 1.0 0.02269611 -0.02269611 0.50000000 1.0 0.01134805 -0.01134805 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01163553 0.01163553 0.51087463 1.0 0.02327105 0.02327105 0.52174927 1.0 0.03490658 0.03490658 0.53262390 1.0 0.04654210 0.04654210 0.54349853 1.0 0.05817763 0.05817763 0.55437316 1.0 0.06981315 0.06981315 0.56524780 1.0 0.08144868 0.08144868 0.57612243 1.0 0.09308420 0.09308420 0.58699706 1.0 0.10471973 0.10471973 0.59787169 1.0 0.11635525 0.11635525 0.60874633 1.0 0.12799078 0.12799078 0.61962096 1.0 0.13962630 0.13962630 0.63049559 1.0 0.15126183 0.15126183 0.64137023 1.0 0.16289735 0.16289735 0.65224486 1.0 0.17453288 0.17453288 0.66311949 1.0 0.18616840 0.18616840 0.67399412 1.0 0.19780393 0.19780393 0.68486876 1.0 0.20943946 0.20943946 0.69574339 1.0 0.22107498 0.22107498 0.70661802 1.0 0.23271051 0.23271051 0.71749265 1.0 0.24434603 0.24434603 0.72836729 1.0 0.25598156 0.25598156 0.73924192 1.0 0.26761708 0.26761708 0.75011655 1.0 0.27925261 0.27925261 0.76099118 1.0 0.29088813 0.29088813 0.77186582 1.0 0.30252366 0.30252366 0.78274045 1.0 0.31415918 0.31415918 0.79361508 1.0 0.32579471 0.32579471 0.80448972 1.0 0.33743023 0.33743023 0.81536435 1.0 0.34906576 0.34906576 0.82623898 1.0 0.36070128 0.36070128 0.83711361 1.0 0.37233681 0.37233681 0.84798825 1.0 0.38397234 0.38397234 0.85886288 1.0 0.39560786 0.39560786 0.86973751 1.0 0.40724339 0.40724339 0.88061214 1.0 0.41887891 0.41887891 0.89148678 1.0 0.43051444 0.43051444 0.90236141 1.0 0.43051444 0.43051444 0.90236141 1.0 0.43625826 0.43625826 0.89154841 1.0 0.44200209 0.44200209 0.88073541 1.0 0.44774591 0.44774591 0.86992241 1.0 0.45348974 0.45348974 0.85910941 1.0 0.45923357 0.45923357 0.84829641 1.0 0.46497739 0.46497739 0.83748341 1.0 0.47072122 0.47072122 0.82667041 1.0 0.47646504 0.47646504 0.81585741 1.0 0.48220887 0.48220887 0.80504441 1.0 0.48795270 0.48795270 0.79423141 1.0 0.49369652 0.49369652 0.78341841 1.0 0.56948556 -0.43051444 0.09763859 1.0 0.56407206 -0.43592794 0.07519429 1.0 0.55865856 -0.44134144 0.05274999 1.0 0.55324505 -0.44675495 0.03030569 1.0 0.54783155 -0.45216845 0.00786139 1.0 0.54241805 -0.45758195 -0.01458290 1.0 0.53700455 -0.46299545 -0.03702720 1.0 0.53159104 -0.46840896 -0.05947150 1.0 0.53159104 -0.46840896 -0.05947150 1.0 0.52632587 -0.47367413 -0.04955958 1.0 0.52106070 -0.47893930 -0.03964767 1.0 0.51579552 -0.48420448 -0.02973575 1.0 0.51053035 -0.48946965 -0.01982383 1.0 0.50526517 -0.49473483 -0.00991192 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48863636 -0.48863636 -0.00000000 1.0 0.47727273 -0.47727273 -0.00000000 1.0 0.46590909 -0.46590909 -0.00000000 1.0 0.45454545 -0.45454545 -0.00000000 1.0 0.44318182 -0.44318182 -0.00000000 1.0 0.43181818 -0.43181818 -0.00000000 1.0 0.42045455 -0.42045455 -0.00000000 1.0 0.40909091 -0.40909091 -0.00000000 1.0 0.39772727 -0.39772727 -0.00000000 1.0 0.38636364 -0.38636364 -0.00000000 1.0 0.37500000 -0.37500000 -0.00000000 1.0 0.36363636 -0.36363636 -0.00000000 1.0 0.35227273 -0.35227273 -0.00000000 1.0 0.34090909 -0.34090909 -0.00000000 1.0 0.32954545 -0.32954545 -0.00000000 1.0 0.31818182 -0.31818182 -0.00000000 1.0 0.30681818 -0.30681818 -0.00000000 1.0 0.29545455 -0.29545455 -0.00000000 1.0 0.28409091 -0.28409091 -0.00000000 1.0 0.27272727 -0.27272727 -0.00000000 1.0 0.26136364 -0.26136364 -0.00000000 1.0 0.25000000 -0.25000000 -0.00000000 1.0 0.23863636 -0.23863636 -0.00000000 1.0 0.22727273 -0.22727273 -0.00000000 1.0 0.21590909 -0.21590909 -0.00000000 1.0 0.20454545 -0.20454545 -0.00000000 1.0 0.19318182 -0.19318182 -0.00000000 1.0 0.18181818 -0.18181818 -0.00000000 1.0 0.17045455 -0.17045455 -0.00000000 1.0 0.15909091 -0.15909091 -0.00000000 1.0 0.14772727 -0.14772727 -0.00000000 1.0 0.13636364 -0.13636364 -0.00000000 1.0 0.12500000 -0.12500000 -0.00000000 1.0 0.11363636 -0.11363636 -0.00000000 1.0 0.10227273 -0.10227273 -0.00000000 1.0 0.09090909 -0.09090909 -0.00000000 1.0 0.07954545 -0.07954545 -0.00000000 1.0 0.06818182 -0.06818182 -0.00000000 1.0 0.05681818 -0.05681818 -0.00000000 1.0 0.04545455 -0.04545455 -0.00000000 1.0 0.03409091 -0.03409091 -0.00000000 1.0 0.02272727 -0.02272727 -0.00000000 1.0 0.01136364 -0.01136364 -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 0.48529412 0.00000000 0.48529412 1.0 0.47058824 0.00000000 0.47058824 1.0 0.45588235 0.00000000 0.45588235 1.0 0.44117647 0.00000000 0.44117647 1.0 0.42647059 0.00000000 0.42647059 1.0 0.41176471 0.00000000 0.41176471 1.0 0.39705882 0.00000000 0.39705882 1.0 0.38235294 -0.00000000 0.38235294 1.0 0.36764706 0.00000000 0.36764706 1.0 0.35294118 0.00000000 0.35294118 1.0 0.33823529 0.00000000 0.33823529 1.0 0.32352941 0.00000000 0.32352941 1.0 0.30882353 0.00000000 0.30882353 1.0 0.29411765 0.00000000 0.29411765 1.0 0.27941176 0.00000000 0.27941176 1.0 0.26470588 -0.00000000 0.26470588 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23529412 0.00000000 0.23529412 1.0 0.22058824 0.00000000 0.22058824 1.0 0.20588235 0.00000000 0.20588235 1.0 0.19117647 0.00000000 0.19117647 1.0 0.17647059 0.00000000 0.17647059 1.0 0.16176471 0.00000000 0.16176471 1.0 0.14705882 -0.00000000 0.14705882 1.0 0.13235294 0.00000000 0.13235294 1.0 0.11764706 0.00000000 0.11764706 1.0 0.10294118 0.00000000 0.10294118 1.0 0.08823529 -0.00000000 0.08823529 1.0 0.07352941 0.00000000 0.07352941 1.0 0.05882353 0.00000000 0.05882353 1.0 0.04411765 0.00000000 0.04411765 1.0 0.02941176 -0.00000000 0.02941176 1.0 0.01470588 0.00000000 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0