&control calculation = 'scf' title = 'qe-bivo4' restart_mode= 'from_scratch' pseudo_dir = '/tigress/fhegner/SG15' outdir='./' prefix='bulk-u-pbesol' nstep = 200 verbosity='high' wf_collect = .true. / &system ibrav=0 ! no Bravais lattice specified nat = 192 ! number of atoms ntyp = 3 ! number of species ecutwfc = 80 ! kinetic wavefunction cutoff occupations= 'smearing' ! Gaussian smearing by default (for SC) degauss = 0.001 ! Smearing parameter (in Ry) -> sigma (eV) input_dft = 'pbesol' nspin=2 starting_magnetization(2)=0.005 lda_plus_u=.true. Hubbard_U(2) = 2.5 / &electrons diagonalization='david' ! Davidson algorithm (=Default) mixing_mode = 'plain' mixing_beta = 0.4 ! Mixing factor, how much new wavefunciton is mixed in conv_thr = 1.0d-6 ! decrease in first opt diago_full_acc = .true. ! all states are diagonalized at same level of accuracy / &ions / CELL_PARAMETERS {angstrom} 10.2349996566 0.0000000000 0.0000000000 -0.0015361676 10.2363995354 0.0000000000 0.0000000000 0.0000000000 23.175670918 ATOMIC_SPECIES Bi 208.98 Bi_ONCV_PBE-1.0.upf V 50.94 V_ONCV_PBE-1.0.upf O 16.00 O_ONCV_PBE-1.0.upf ATOMIC_POSITIONS {angstrom} Bi -0.000577965 3.838648793 1.978374198 Bi -0.001344544 8.956848847 1.978358871 Bi 5.116924550 3.838646036 1.978363666 Bi 5.116152629 8.956853339 1.978337626 Bi 2.558177664 3.838646929 4.874031516 Bi 2.557413466 8.956846889 4.874025500 Bi 7.675670836 3.838647501 4.874037457 Bi 7.674904504 8.956846230 4.874028910 Bi 2.558556437 1.279550241 7.770283847 Bi 2.557789635 6.397749311 7.770283768 Bi 7.676056017 1.279551439 7.770282007 Bi 7.675283998 6.397753834 7.770290480 Bi -0.000188978 1.279548398 10.669132300 Bi -0.000959340 6.397750815 10.669129505 Bi 5.117311857 1.279548110 10.669135692 Bi 5.116536252 6.397748552 10.669139659 Bi -0.000569308 3.838652754 13.566203315 Bi -0.001346160 8.956845671 13.566202752 Bi 5.116917890 3.838644696 13.566178844 Bi 5.116159115 8.956856112 13.566184853 Bi 2.558182516 3.838648682 16.461872160 Bi 2.557412738 8.956853401 16.461881023 Bi 7.675669070 3.838658014 16.461870221 Bi 7.674902407 8.956846241 16.461875199 Bi 2.558562259 1.279551401 19.358133178 Bi 2.557790325 6.397743352 19.358129362 Bi 7.676061106 1.279550920 19.358120090 Bi 7.675281449 6.397758172 19.358141751 Bi -0.000188838 1.279547653 22.256971899 Bi -0.000963171 6.397742880 22.256972731 Bi 5.117313098 1.279552829 22.256982139 Bi 5.116535676 6.397738622 22.256986203 V 2.558553156 1.279550663 1.979602553 V 2.557786003 6.397746592 1.979604347 V 7.676062439 1.279552623 1.979604826 V 7.675292698 6.397749800 1.979606126 V -0.000190774 1.279548381 4.873364792 V -0.000960698 6.397747363 4.873365605 V 5.117308758 1.279548444 4.873364412 V 5.116540086 6.397749363 4.873361676 V -0.000578004 3.838648546 7.769144570 V -0.001343771 8.956852511 7.769143604 V 5.116922676 3.838647924 7.769146978 V 5.116155248 8.956853250 7.769146432 V 2.558168610 3.838646353 10.669824176 V 2.557403213 8.956850662 10.669827415 V 7.675679189 3.838648293 10.669826836 V 7.674909250 8.956853706 10.669828331 V 2.558554178 1.279548310 13.567443629 V 2.557788532 6.397750177 13.567443247 V 7.676064519 1.279555011 13.567446533 V 7.675289430 6.397746225 13.567441538 V -0.000190574 1.279552630 16.461203542 V -0.000958440 6.397748330 16.461205362 V 5.117308757 1.279553195 16.461201647 V 5.116538387 6.397748784 16.461200930 V -0.000576661 3.838648934 19.356989541 V -0.001343945 8.956851737 19.356989295 V 5.116926325 3.838646405 19.356988463 V 5.116156229 8.956854288 19.356989607 V 2.558168240 3.838644177 22.257666442 V 2.557399805 8.956848007 22.257664129 V 7.675678615 3.838646222 22.257664397 V 7.674907180 8.956853934 22.257664447 O 3.833660078 4.558963220 0.000941671 O 1.282682398 3.118336844 0.000936675 O 3.832892793 9.677163748 0.000940431 O 1.281909419 8.236535505 0.000935050 O 8.951161813 4.558961558 0.000936764 O 6.400186228 3.118335809 0.000938948 O 8.950394018 9.677164388 0.000936598 O 6.399412660 8.236535692 0.000938418 O 1.283055984 0.560600555 1.059944216 O 3.834057951 1.998500105 1.059942732 O 1.282288127 5.678802242 1.059947187 O 3.833288752 7.116698416 1.059940420 O 6.400555977 0.560601215 1.059943127 O 8.951559309 1.998499056 1.059947550 O 6.399786808 5.678801069 1.059946527 O 8.950789548 7.116697044 1.059946015 O 1.839084288 2.554782421 2.899673743 O 3.278034093 0.004317259 2.899669754 O 1.838316740 7.672981063 2.899671496 O 3.277265891 5.122519918 2.899674793 O 6.956584057 2.554781542 2.899674950 O 8.395532438 0.004319760 2.899673087 O 6.955814531 7.672980806 2.899672368 O 8.394762742 5.122521807 2.899675854 O 0.718899279 0.004226920 3.953225193 O 4.398220602 2.554871230 3.953224196 O 0.718130347 5.122430409 3.953226827 O 4.397453103 7.673071965 3.953221590 O 5.836393737 0.004225372 3.953223953 O 9.515719243 2.554869531 3.953227728 O 5.835626086 5.122426997 3.953224496 O 9.514950954 7.673068220 3.953226174 O 1.275264912 1.998385816 5.793372572 O 3.841852766 0.560713546 5.793373392 O 1.274498903 7.116583563 5.793371062 O 3.841086825 5.678916796 5.793372545 O 6.392761835 1.998384133 5.793375394 O 8.959350113 0.560713909 5.793371399 O 6.391994256 7.116583939 5.793373320 O 8.958583048 5.678915548 5.793373797 O 3.841628666 3.118465973 6.849614841 O 1.274720611 4.558836513 6.849616267 O 3.840862291 8.236663553 6.849613387 O 1.273952793 9.677034919 6.849614009 O 8.959122361 3.118465097 6.849617087 O 6.392217010 4.558836823 6.849615927 O 8.958357261 8.236663218 6.849615232 O 6.391448707 9.677034153 6.849613815 O 4.397472489 5.114320657 8.687816866 O 0.718873983 2.562985255 8.687812635 O 4.396705619 10.232520996 8.687812851 O 0.718108617 7.681180984 8.687811050 O 9.514970775 5.114318337 8.687814463 O 5.836373043 2.562980079 8.687814317 O 9.514205723 10.232517450 8.687810641 O 5.835605938 7.681179405 8.687815537 O 3.278004959 2.562913850 9.751493451 O 1.838341202 5.114388664 9.751492510 O 3.277238783 7.681110156 9.751496934 O 1.837576045 10.232585464 9.751497301 O 8.395504251 2.562914749 9.751496157 O 6.955842167 5.114386409 9.751495376 O 8.394736015 7.681113971 9.751498087 O 6.955073855 10.232585770 9.751499193 O 3.833664693 4.558965421 11.588771444 O 1.282680527 3.118337226 11.588767300 O 3.832901097 9.677163327 11.588771426 O 1.281913146 8.236534882 11.588770536 O 8.951166944 4.558963782 11.588769419 O 6.400181314 3.118336148 11.588768978 O 8.950397825 9.677162262 11.588771221 O 6.399414568 8.236535122 11.588774807 O 1.283057145 0.560599625 12.647784065 O 3.834056807 1.998494682 12.647781097 O 1.282291220 5.678806519 12.647784393 O 3.833292983 7.116700990 12.647780525 O 6.400561921 0.560604001 12.647782600 O 8.951559546 1.998498159 12.647788022 O 6.399786212 5.678800748 12.647781174 O 8.950786750 7.116694730 12.647783819 O 1.839085255 2.554783438 14.487511503 O 3.278035587 0.004313521 14.487513594 O 1.838316692 7.672983051 14.487515260 O 3.277266068 5.122520458 14.487511187 O 6.956581687 2.554783218 14.487512758 O 8.395532359 0.004313315 14.487513726 O 6.955813208 7.672979032 14.487511399 O 8.394762034 5.122520117 14.487511899 O 0.718898944 0.004227659 15.541067475 O 4.398220377 2.554873636 15.541064148 O 0.718129110 5.122432112 15.541067789 O 4.397454174 7.673074600 15.541062804 O 5.836396398 0.004225095 15.541063862 O 9.515719396 2.554871354 15.541066424 O 5.835625386 5.122429053 15.541062870 O 9.514949148 7.673069677 15.541065807 O 1.275263555 1.998385927 17.381212710 O 3.841858098 0.560715650 17.381216650 O 1.274496621 7.116584714 17.381215129 O 3.841084878 5.678916543 17.381213716 O 6.392761705 1.998387009 17.381214018 O 8.959350553 0.560714477 17.381212644 O 6.391991176 7.116583576 17.381215644 O 8.958585343 5.678918295 17.381214267 O 3.841632312 3.118464809 18.437457596 O 1.274720636 4.558835832 18.437462222 O 3.840862634 8.236664017 18.437457431 O 1.273954177 9.677036295 18.437460980 O 8.959127222 3.118466172 18.437460808 O 6.392220299 4.558835039 18.437459754 O 8.958354614 8.236664498 18.437460908 O 6.391452701 9.677036277 18.437455956 O 4.397473892 5.114316536 20.275658448 O 0.718874339 2.562984668 20.275656229 O 4.396706519 10.232522233 20.275656391 O 0.718106092 7.681181897 20.275655411 O 9.514969011 5.114315802 20.275659126 O 5.836375077 2.562980124 20.275658787 O 9.514203211 10.232518581 20.275654146 O 5.835606711 7.681183395 20.275660460 O 3.278006150 2.562909970 21.339335689 O 1.838338846 5.114382494 21.339331551 O 3.277238124 7.681108013 21.339335935 O 1.837573456 10.232586120 21.339331728 O 8.395506360 2.562911781 21.339334187 O 6.955840142 5.114386359 21.339334197 O 8.394737825 7.681113029 21.339332973 O 6.955072173 10.232588733 21.339334934 K_POINTS automatic 3 3 1 0 0 0