&CONTROL calculation='scf', outdir='/home/ISAD/hu203/Bismuth/BiVO4_001', prefix='BiVO4Big-001', restart_mode='from_scratch' , wf_collect=.true. , pseudo_dir='/home/ISAD/hu203/habib/espresso-5.0.3/pseudo/', verbosity='low', tstress=.false., tprnfor=.false., / &SYSTEM ibrav=6, celldm(1)=19.4528401063d0, celldm(3)=2.1101224277d0, nat=96, ntyp=3, ecutwfc=50.0d0, ecutrho=120.0d0, input_dft='LDA', occupations='smearing', smearing='gaussian', degauss=0.002000d0, / &ELECTRONS diagonalization='david', conv_thr=1d-06, mixing_mode='plain', mixing_beta=0.700d0, / &IONS ion_dynamics='bfgs' / &CELL cell_dynamics='bfgs' / ATOMIC_SPECIES Bi 208.980000d0 Bi.pz-hgh.UPF O 15.999400d0 O.pz-hgh.UPF V 50.941500d0 V.pz-hgh.UPF ATOMIC_POSITIONS {alat} Bi 0.000000482 0.124999208 0.726181969 Bi 0.000000347 0.625000561 0.726182406 Bi 0.499999751 0.125000867 0.726176320 Bi 0.499999312 0.624999121 0.726176600 Bi -0.000000157 0.375000236 0.412894153 Bi -0.000000104 0.874999880 0.412893424 Bi 0.500000102 0.375000103 0.412897098 Bi 0.500000099 0.875000060 0.412897215 Bi 0.249999771 0.375002468 0.158607143 Bi 0.249999478 0.875002653 0.158609833 Bi 0.750000093 0.374997803 0.158606726 Bi 0.750000096 0.874997511 0.158608719 Bi 0.250000319 0.125001998 0.980705945 Bi 0.250000021 0.625002590 0.980704735 Bi 0.749999463 0.124997729 0.980701397 Bi 0.749999507 0.624997736 0.980699057 V -0.000009793 0.125006963 0.148169381 V 0.000006786 0.624995099 0.148168613 V 0.499992249 0.125005013 0.148172968 V 0.500010495 0.624992938 0.148172466 V 0.000008775 0.374994095 0.989794782 V -0.000000664 0.875000858 0.989796171 V 0.500000607 0.374999187 0.989790998 V 0.499990215 0.875006325 0.989789645 V 0.250003692 0.374998950 0.719861758 V 0.250004728 0.874999128 0.719862291 V 0.749996924 0.374999095 0.719857620 V 0.749995815 0.875001864 0.719858698 V 0.250003473 0.125001624 0.418521034 V 0.250003792 0.624998160 0.418520457 V 0.749996962 0.125000825 0.418519786 V 0.749996320 0.624999555 0.418519730 O 0.082718870 0.257304040 0.241301039 O 0.082718795 0.757304666 0.241302020 O 0.582720111 0.257302080 0.241303756 O 0.582719678 0.757303887 0.241304639 O 0.417269270 0.241719629 0.897973080 O 0.417268669 0.741719009 0.897971570 O 0.917273704 0.241713737 0.897977100 O 0.917272782 0.741715561 0.897977168 O 0.170420620 0.243190442 0.810885779 O 0.170421216 0.743189260 0.810885561 O 0.670423964 0.243191289 0.810884037 O 0.670422666 0.743191243 0.810883732 O 0.329102416 0.257824167 0.328857889 O 0.329103044 0.757824364 0.328857172 O 0.829102789 0.257824635 0.328859220 O 0.829102907 0.757825796 0.328857941 O 0.134734505 0.185728040 0.508795651 O 0.134735110 0.685725493 0.508795736 O 0.634730989 0.185724485 0.508795086 O 0.634729241 0.685724997 0.508794413 O 0.364862321 0.314311352 0.629068091 O 0.364863916 0.814310192 0.629068498 O 0.864858979 0.314309268 0.629064788 O 0.864856709 0.814312661 0.629065474 O 0.109981606 0.308056473 1.079323471 O 0.109983172 0.808055206 1.079327709 O 0.609972110 0.308059841 1.079315953 O 0.609975183 0.808058812 1.079316116 O 0.390284884 0.192351260 0.058533134 O 0.390275960 0.692357435 0.058525860 O 0.890286867 0.192350148 0.058529958 O 0.890279244 0.692354937 0.058523357 O 0.329579336 0.506808859 0.810887395 O 0.329579425 1.006808980 0.810885921 O 0.829577230 0.506808481 0.810884312 O 0.829575469 1.006809933 0.810883101 O 0.170896708 -0.007823960 0.328857971 O 0.170897769 0.492175784 0.328858975 O 0.670896561 -0.007825199 0.328856934 O 0.670897033 0.492175746 0.328857880 O 0.417279829 -0.007303717 0.241304865 O 0.417279783 0.492697924 0.241303516 O 0.917281320 -0.007305149 0.241302250 O 0.917280984 0.492696797 0.241301207 O 0.082729911 0.508282674 0.897976449 O 0.082729796 1.008281272 0.897977425 O 0.582727316 0.508283852 0.897972819 O 0.582727193 1.008284503 0.897972221 O 0.390014466 0.441945647 1.079322959 O 0.390018596 0.941943571 1.079318115 O 0.890025739 0.441940448 1.079322591 O 0.890028410 0.941940793 1.079321787 O 0.109722570 0.057644298 0.058523455 O 0.109714345 0.557648624 0.058528683 O 0.609722138 0.057643349 0.058526819 O 0.609713330 0.557649719 0.058533242 O 0.365269699 0.064276023 0.508796704 O 0.365269919 0.564273691 0.508796038 O 0.865266347 0.064273372 0.508793254 O 0.865265130 0.564274164 0.508794305 O 0.135142723 0.435689541 0.629069897 O 0.135144145 0.935688056 0.629069330 O 0.635138554 0.435687174 0.629062846 O 0.635137038 0.935690115 0.629063308 K_POINTS {automatic} 5 5 1 0 0 0