! Pwscf input file created with pymatgen.py ! Compound: VAu2 &control calculation = 'bands' prefix = 'VAu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2132826541228194 celldm(2) = 1.0000000000000002 celldm(3) = 0.9607299444476595 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5133362047270635 nat = 6 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 646.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 402 0.00000000 0.00000000 0.00000000 1.0 0.00750900 0.00750900 0.00000000 1.0 0.01501799 0.01501799 0.00000000 1.0 0.02252699 0.02252699 0.00000000 1.0 0.03003599 0.03003599 0.00000000 1.0 0.03754498 0.03754498 0.00000000 1.0 0.04505398 0.04505398 0.00000000 1.0 0.05256298 0.05256298 0.00000000 1.0 0.06007197 0.06007197 0.00000000 1.0 0.06758097 0.06758097 0.00000000 1.0 0.07508997 0.07508997 0.00000000 1.0 0.08259896 0.08259896 0.00000000 1.0 0.09010796 0.09010796 0.00000000 1.0 0.09761696 0.09761696 0.00000000 1.0 0.10512595 0.10512595 0.00000000 1.0 0.11263495 0.11263495 0.00000000 1.0 0.12014395 0.12014395 0.00000000 1.0 0.12765294 0.12765294 0.00000000 1.0 0.13516194 0.13516194 0.00000000 1.0 0.14267093 0.14267093 0.00000000 1.0 0.15017993 0.15017993 0.00000000 1.0 0.15768893 0.15768893 0.00000000 1.0 0.16519792 0.16519792 0.00000000 1.0 0.17270692 0.17270692 0.00000000 1.0 0.18021592 0.18021592 0.00000000 1.0 0.18772491 0.18772491 0.00000000 1.0 0.19523391 0.19523391 0.00000000 1.0 0.20274291 0.20274291 0.00000000 1.0 0.21025190 0.21025190 0.00000000 1.0 0.21776090 0.21776090 0.00000000 1.0 0.22526990 0.22526990 0.00000000 1.0 0.23277889 0.23277889 0.00000000 1.0 0.24028789 0.24028789 0.00000000 1.0 0.24779689 0.24779689 0.00000000 1.0 0.25530588 0.25530588 0.00000000 1.0 0.26281488 0.26281488 0.00000000 1.0 0.27032388 0.27032388 0.00000000 1.0 0.27783287 0.27783287 0.00000000 1.0 0.28534187 0.28534187 0.00000000 1.0 0.29285087 0.29285087 0.00000000 1.0 0.30035986 0.30035986 0.00000000 1.0 0.30786886 0.30786886 0.00000000 1.0 0.31537786 0.31537786 0.00000000 1.0 0.32288685 0.32288685 0.00000000 1.0 0.33039585 0.33039585 0.00000000 1.0 0.33039585 0.33039585 0.00000000 1.0 0.31537786 0.33810513 0.00000000 1.0 0.30035986 0.34581441 0.00000000 1.0 0.28534187 0.35352369 0.00000000 1.0 0.27032388 0.36123297 0.00000000 1.0 0.25530588 0.36894225 0.00000000 1.0 0.24028789 0.37665153 0.00000000 1.0 0.22526990 0.38436081 0.00000000 1.0 0.21025190 0.39207009 0.00000000 1.0 0.19523391 0.39977937 0.00000000 1.0 0.18021592 0.40748864 0.00000000 1.0 0.16519792 0.41519792 0.00000000 1.0 0.15017993 0.42290720 0.00000000 1.0 0.13516194 0.43061648 0.00000000 1.0 0.12014395 0.43832576 0.00000000 1.0 0.10512595 0.44603504 0.00000000 1.0 0.09010796 0.45374432 0.00000000 1.0 0.07508997 0.46145360 0.00000000 1.0 0.06007197 0.46916288 0.00000000 1.0 0.04505398 0.47687216 0.00000000 1.0 0.03003599 0.48458144 0.00000000 1.0 0.01501799 0.49229072 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01470588 1.0 0.00000000 0.50000000 0.02941176 1.0 0.00000000 0.50000000 0.04411765 1.0 0.00000000 0.50000000 0.05882353 1.0 0.00000000 0.50000000 0.07352941 1.0 0.00000000 0.50000000 0.08823529 1.0 0.00000000 0.50000000 0.10294118 1.0 0.00000000 0.50000000 0.11764706 1.0 0.00000000 0.50000000 0.13235294 1.0 0.00000000 0.50000000 0.14705882 1.0 0.00000000 0.50000000 0.16176471 1.0 0.00000000 0.50000000 0.17647059 1.0 0.00000000 0.50000000 0.19117647 1.0 0.00000000 0.50000000 0.20588235 1.0 0.00000000 0.50000000 0.22058824 1.0 0.00000000 0.50000000 0.23529412 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26470588 1.0 0.00000000 0.50000000 0.27941176 1.0 0.00000000 0.50000000 0.29411765 1.0 0.00000000 0.50000000 0.30882353 1.0 0.00000000 0.50000000 0.32352941 1.0 0.00000000 0.50000000 0.33823529 1.0 0.00000000 0.50000000 0.35294118 1.0 0.00000000 0.50000000 0.36764706 1.0 0.00000000 0.50000000 0.38235294 1.0 0.00000000 0.50000000 0.39705882 1.0 0.00000000 0.50000000 0.41176471 1.0 0.00000000 0.50000000 0.42647059 1.0 0.00000000 0.50000000 0.44117647 1.0 0.00000000 0.50000000 0.45588235 1.0 0.00000000 0.50000000 0.47058824 1.0 0.00000000 0.50000000 0.48529412 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01501799 0.49229072 0.50000000 1.0 0.03003599 0.48458144 0.50000000 1.0 0.04505398 0.47687216 0.50000000 1.0 0.06007197 0.46916288 0.50000000 1.0 0.07508997 0.46145360 0.50000000 1.0 0.09010796 0.45374432 0.50000000 1.0 0.10512595 0.44603504 0.50000000 1.0 0.12014395 0.43832576 0.50000000 1.0 0.13516194 0.43061648 0.50000000 1.0 0.15017993 0.42290720 0.50000000 1.0 0.16519792 0.41519792 0.50000000 1.0 0.18021592 0.40748864 0.50000000 1.0 0.19523391 0.39977937 0.50000000 1.0 0.21025190 0.39207009 0.50000000 1.0 0.22526990 0.38436081 0.50000000 1.0 0.24028789 0.37665153 0.50000000 1.0 0.25530588 0.36894225 0.50000000 1.0 0.27032388 0.36123297 0.50000000 1.0 0.28534187 0.35352369 0.50000000 1.0 0.30035986 0.34581441 0.50000000 1.0 0.31537786 0.33810513 0.50000000 1.0 0.33039585 0.33039585 0.50000000 1.0 0.33039585 0.33039585 0.50000000 1.0 0.32288685 0.32288685 0.50000000 1.0 0.31537786 0.31537786 0.50000000 1.0 0.30786886 0.30786886 0.50000000 1.0 0.30035986 0.30035986 0.50000000 1.0 0.29285087 0.29285087 0.50000000 1.0 0.28534187 0.28534187 0.50000000 1.0 0.27783287 0.27783287 0.50000000 1.0 0.27032388 0.27032388 0.50000000 1.0 0.26281488 0.26281488 0.50000000 1.0 0.25530588 0.25530588 0.50000000 1.0 0.24779689 0.24779689 0.50000000 1.0 0.24028789 0.24028789 0.50000000 1.0 0.23277889 0.23277889 0.50000000 1.0 0.22526990 0.22526990 0.50000000 1.0 0.21776090 0.21776090 0.50000000 1.0 0.21025190 0.21025190 0.50000000 1.0 0.20274291 0.20274291 0.50000000 1.0 0.19523391 0.19523391 0.50000000 1.0 0.18772491 0.18772491 0.50000000 1.0 0.18021592 0.18021592 0.50000000 1.0 0.17270692 0.17270692 0.50000000 1.0 0.16519792 0.16519792 0.50000000 1.0 0.15768893 0.15768893 0.50000000 1.0 0.15017993 0.15017993 0.50000000 1.0 0.14267093 0.14267093 0.50000000 1.0 0.13516194 0.13516194 0.50000000 1.0 0.12765294 0.12765294 0.50000000 1.0 0.12014395 0.12014395 0.50000000 1.0 0.11263495 0.11263495 0.50000000 1.0 0.10512595 0.10512595 0.50000000 1.0 0.09761696 0.09761696 0.50000000 1.0 0.09010796 0.09010796 0.50000000 1.0 0.08259896 0.08259896 0.50000000 1.0 0.07508997 0.07508997 0.50000000 1.0 0.06758097 0.06758097 0.50000000 1.0 0.06007197 0.06007197 0.50000000 1.0 0.05256298 0.05256298 0.50000000 1.0 0.04505398 0.04505398 0.50000000 1.0 0.03754498 0.03754498 0.50000000 1.0 0.03003599 0.03003599 0.50000000 1.0 0.02252699 0.02252699 0.50000000 1.0 0.01501799 0.01501799 0.50000000 1.0 0.00750900 0.00750900 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48529412 1.0 -0.00000000 0.00000000 0.47058824 1.0 -0.00000000 -0.00000000 0.45588235 1.0 -0.00000000 0.00000000 0.44117647 1.0 -0.00000000 0.00000000 0.42647059 1.0 -0.00000000 0.00000000 0.41176471 1.0 -0.00000000 0.00000000 0.39705882 1.0 0.00000000 -0.00000000 0.38235294 1.0 -0.00000000 0.00000000 0.36764706 1.0 -0.00000000 0.00000000 0.35294118 1.0 -0.00000000 0.00000000 0.33823529 1.0 -0.00000000 0.00000000 0.32352941 1.0 0.00000000 -0.00000000 0.30882353 1.0 -0.00000000 0.00000000 0.29411765 1.0 -0.00000000 0.00000000 0.27941176 1.0 -0.00000000 0.00000000 0.26470588 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.23529412 1.0 -0.00000000 -0.00000000 0.22058824 1.0 -0.00000000 0.00000000 0.20588235 1.0 -0.00000000 0.00000000 0.19117647 1.0 -0.00000000 0.00000000 0.17647059 1.0 -0.00000000 0.00000000 0.16176471 1.0 0.00000000 0.00000000 0.14705882 1.0 -0.00000000 0.00000000 0.13235294 1.0 0.00000000 0.00000000 0.11764706 1.0 -0.00000000 0.00000000 0.10294118 1.0 0.00000000 -0.00000000 0.08823529 1.0 0.00000000 -0.00000000 0.07352941 1.0 -0.00000000 0.00000000 0.05882353 1.0 -0.00000000 0.00000000 0.04411765 1.0 -0.00000000 -0.00000000 0.02941176 1.0 -0.00000000 0.00000000 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01315789 0.01315789 0.00000000 1.0 -0.02631579 0.02631579 0.00000000 1.0 -0.03947368 0.03947368 0.00000000 1.0 -0.05263158 0.05263158 0.00000000 1.0 -0.06578947 0.06578947 0.00000000 1.0 -0.07894737 0.07894737 0.00000000 1.0 -0.09210526 0.09210526 0.00000000 1.0 -0.10526316 0.10526316 0.00000000 1.0 -0.11842105 0.11842105 0.00000000 1.0 -0.13157895 0.13157895 0.00000000 1.0 -0.14473684 0.14473684 0.00000000 1.0 -0.15789474 0.15789474 0.00000000 1.0 -0.17105263 0.17105263 0.00000000 1.0 -0.18421053 0.18421053 0.00000000 1.0 -0.19736842 0.19736842 0.00000000 1.0 -0.21052632 0.21052632 0.00000000 1.0 -0.22368421 0.22368421 0.00000000 1.0 -0.23684211 0.23684211 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26315789 0.26315789 0.00000000 1.0 -0.27631579 0.27631579 0.00000000 1.0 -0.28947368 0.28947368 0.00000000 1.0 -0.30263158 0.30263158 0.00000000 1.0 -0.31578947 0.31578947 0.00000000 1.0 -0.32894737 0.32894737 0.00000000 1.0 -0.34210526 0.34210526 0.00000000 1.0 -0.35526316 0.35526316 0.00000000 1.0 -0.36842105 0.36842105 0.00000000 1.0 -0.38157895 0.38157895 0.00000000 1.0 -0.39473684 0.39473684 0.00000000 1.0 -0.40789474 0.40789474 0.00000000 1.0 -0.42105263 0.42105263 0.00000000 1.0 -0.43421053 0.43421053 0.00000000 1.0 -0.44736842 0.44736842 0.00000000 1.0 -0.46052632 0.46052632 0.00000000 1.0 -0.47368421 0.47368421 0.00000000 1.0 -0.48684211 0.48684211 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49262591 0.50737409 0.00000000 1.0 -0.48525181 0.51474819 0.00000000 1.0 -0.47787772 0.52212228 0.00000000 1.0 -0.47050363 0.52949637 0.00000000 1.0 -0.46312953 0.53687047 0.00000000 1.0 -0.45575544 0.54424456 0.00000000 1.0 -0.44838135 0.55161865 0.00000000 1.0 -0.44100725 0.55899275 0.00000000 1.0 -0.43363316 0.56636684 0.00000000 1.0 -0.42625906 0.57374094 0.00000000 1.0 -0.41888497 0.58111503 0.00000000 1.0 -0.41151088 0.58848912 0.00000000 1.0 -0.40413678 0.59586322 0.00000000 1.0 -0.39676269 0.60323731 0.00000000 1.0 -0.38938860 0.61061140 0.00000000 1.0 -0.38201450 0.61798550 0.00000000 1.0 -0.37464041 0.62535959 0.00000000 1.0 -0.36726632 0.63273368 0.00000000 1.0 -0.35989222 0.64010778 0.00000000 1.0 -0.35251813 0.64748187 0.00000000 1.0 -0.34514404 0.65485596 0.00000000 1.0 -0.33776994 0.66223006 0.00000000 1.0 -0.33039585 0.66960415 0.00000000 1.0 -0.33039585 0.66960415 0.00000000 1.0 -0.33039585 0.66960415 0.01470588 1.0 -0.33039585 0.66960415 0.02941176 1.0 -0.33039585 0.66960415 0.04411765 1.0 -0.33039585 0.66960415 0.05882353 1.0 -0.33039585 0.66960415 0.07352941 1.0 -0.33039585 0.66960415 0.08823529 1.0 -0.33039585 0.66960415 0.10294118 1.0 -0.33039585 0.66960415 0.11764706 1.0 -0.33039585 0.66960415 0.13235294 1.0 -0.33039585 0.66960415 0.14705882 1.0 -0.33039585 0.66960415 0.16176471 1.0 -0.33039585 0.66960415 0.17647059 1.0 -0.33039585 0.66960415 0.19117647 1.0 -0.33039585 0.66960415 0.20588235 1.0 -0.33039585 0.66960415 0.22058824 1.0 -0.33039585 0.66960415 0.23529412 1.0 -0.33039585 0.66960415 0.25000000 1.0 -0.33039585 0.66960415 0.26470588 1.0 -0.33039585 0.66960415 0.27941176 1.0 -0.33039585 0.66960415 0.29411765 1.0 -0.33039585 0.66960415 0.30882353 1.0 -0.33039585 0.66960415 0.32352941 1.0 -0.33039585 0.66960415 0.33823529 1.0 -0.33039585 0.66960415 0.35294118 1.0 -0.33039585 0.66960415 0.36764706 1.0 -0.33039585 0.66960415 0.38235294 1.0 -0.33039585 0.66960415 0.39705882 1.0 -0.33039585 0.66960415 0.41176471 1.0 -0.33039585 0.66960415 0.42647059 1.0 -0.33039585 0.66960415 0.44117647 1.0 -0.33039585 0.66960415 0.45588235 1.0 -0.33039585 0.66960415 0.47058824 1.0 -0.33039585 0.66960415 0.48529412 1.0 -0.33039585 0.66960415 0.50000000 1.0 -0.33039585 0.66960415 0.50000000 1.0 -0.33776994 0.66223006 0.50000000 1.0 -0.34514404 0.65485596 0.50000000 1.0 -0.35251813 0.64748187 0.50000000 1.0 -0.35989222 0.64010778 0.50000000 1.0 -0.36726632 0.63273368 0.50000000 1.0 -0.37464041 0.62535959 0.50000000 1.0 -0.38201450 0.61798550 0.50000000 1.0 -0.38938860 0.61061140 0.50000000 1.0 -0.39676269 0.60323731 0.50000000 1.0 -0.40413678 0.59586322 0.50000000 1.0 -0.41151088 0.58848912 0.50000000 1.0 -0.41888497 0.58111503 0.50000000 1.0 -0.42625906 0.57374094 0.50000000 1.0 -0.43363316 0.56636684 0.50000000 1.0 -0.44100725 0.55899275 0.50000000 1.0 -0.44838135 0.55161865 0.50000000 1.0 -0.45575544 0.54424456 0.50000000 1.0 -0.46312953 0.53687047 0.50000000 1.0 -0.47050363 0.52949637 0.50000000 1.0 -0.47787772 0.52212228 0.50000000 1.0 -0.48525181 0.51474819 0.50000000 1.0 -0.49262591 0.50737409 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48529412 1.0 -0.50000000 0.50000000 0.47058824 1.0 -0.50000000 0.50000000 0.45588235 1.0 -0.50000000 0.50000000 0.44117647 1.0 -0.50000000 0.50000000 0.42647059 1.0 -0.50000000 0.50000000 0.41176471 1.0 -0.50000000 0.50000000 0.39705882 1.0 -0.50000000 0.50000000 0.38235294 1.0 -0.50000000 0.50000000 0.36764706 1.0 -0.50000000 0.50000000 0.35294118 1.0 -0.50000000 0.50000000 0.33823529 1.0 -0.50000000 0.50000000 0.32352941 1.0 -0.50000000 0.50000000 0.30882353 1.0 -0.50000000 0.50000000 0.29411765 1.0 -0.50000000 0.50000000 0.27941176 1.0 -0.50000000 0.50000000 0.26470588 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23529412 1.0 -0.50000000 0.50000000 0.22058824 1.0 -0.50000000 0.50000000 0.20588235 1.0 -0.50000000 0.50000000 0.19117647 1.0 -0.50000000 0.50000000 0.17647059 1.0 -0.50000000 0.50000000 0.16176471 1.0 -0.50000000 0.50000000 0.14705882 1.0 -0.50000000 0.50000000 0.13235294 1.0 -0.50000000 0.50000000 0.11764706 1.0 -0.50000000 0.50000000 0.10294118 1.0 -0.50000000 0.50000000 0.08823529 1.0 -0.50000000 0.50000000 0.07352941 1.0 -0.50000000 0.50000000 0.05882353 1.0 -0.50000000 0.50000000 0.04411765 1.0 -0.50000000 0.50000000 0.02941176 1.0 -0.50000000 0.50000000 0.01470588 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01315789 0.01315789 0.50000000 1.0 -0.02631579 0.02631579 0.50000000 1.0 -0.03947368 0.03947368 0.50000000 1.0 -0.05263158 0.05263158 0.50000000 1.0 -0.06578947 0.06578947 0.50000000 1.0 -0.07894737 0.07894737 0.50000000 1.0 -0.09210526 0.09210526 0.50000000 1.0 -0.10526316 0.10526316 0.50000000 1.0 -0.11842105 0.11842105 0.50000000 1.0 -0.13157895 0.13157895 0.50000000 1.0 -0.14473684 0.14473684 0.50000000 1.0 -0.15789474 0.15789474 0.50000000 1.0 -0.17105263 0.17105263 0.50000000 1.0 -0.18421053 0.18421053 0.50000000 1.0 -0.19736842 0.19736842 0.50000000 1.0 -0.21052632 0.21052632 0.50000000 1.0 -0.22368421 0.22368421 0.50000000 1.0 -0.23684211 0.23684211 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26315789 0.26315789 0.50000000 1.0 -0.27631579 0.27631579 0.50000000 1.0 -0.28947368 0.28947368 0.50000000 1.0 -0.30263158 0.30263158 0.50000000 1.0 -0.31578947 0.31578947 0.50000000 1.0 -0.32894737 0.32894737 0.50000000 1.0 -0.34210526 0.34210526 0.50000000 1.0 -0.35526316 0.35526316 0.50000000 1.0 -0.36842105 0.36842105 0.50000000 1.0 -0.38157895 0.38157895 0.50000000 1.0 -0.39473684 0.39473684 0.50000000 1.0 -0.40789474 0.40789474 0.50000000 1.0 -0.42105263 0.42105263 0.50000000 1.0 -0.43421053 0.43421053 0.50000000 1.0 -0.44736842 0.44736842 0.50000000 1.0 -0.46052632 0.46052632 0.50000000 1.0 -0.47368421 0.47368421 0.50000000 1.0 -0.48684211 0.48684211 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0