QuantumEspresso 6.3 2023-10-23T15:47:58.000 PWSCF Li C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H O C O C C C C C C C H H H H C O O H H C C C C C C C C C C C O O O H H H H H H O C O C C C C C C C H H H H C O O H H C C C C C C C C C C C O O O H H H H H H V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V.pbe-rutgers.UPF O.pbe-rutgers.UPF C.pbe-rutgers.UPF H.pbe-rutgers.UPF Li.pbe-rutgers.UPF calculation "relax" forc_conv_thr 1.00000e-03 nstep 500 pseudo_dir "~/pseudopotentials" verbosity "low" a 7.1064256e+00 b 38.55465098e+00 c 11.714943242e+00 constrained_magnetization "none" degauss 2.00000e-02 ecutrho 320.D0 ecutwfc 40 ibrav 8 nat 203 nosym FALSE nspin 1 ntyp 5 occupations "smearing" smearing "gaussian" vdw_corr "DFT-D3" lda_plus_u TRUE Hubbard_U(1) 3.0 conv_thr 1.00000e-06 diago_david_ndim 4 diagonalization "david" electron_maxstep 500 mixing_beta 4.00000e-01 mixing_mode "plain" mixing_ndim 8 ion_dynamics "bfgs" gamma V O C H Li 50.94150 15.99940 12.011 1.0079 6.993 V.pbe-rutgers.UPF O.pbe-rutgers.UPF C.pbe-rutgers.UPF H.pbe-rutgers.UPF Li.pbe-rutgers.UPF V O C H Li Li C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H O C O C C C C C C C H H H H C O O H H C C C C C C C C C C C O O O H H H H H H O C O C C C C C C C H H H H C O O H H C C C C C C C C C C C O O O H H H H H H V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O 7.106464 38.554863 11.715006 90.0 90.0 90.0 3230.0418000000022 bravais-lattice index 8 lattice parameter (alat) 7.106464056 unit-cell volume 3209.727630149889 number of atoms/cell 203 number of atomic types 5 number of electrons 1079.00 number of Kohn-Sham states 648 kinetic-energy cutoff 544.22792264 charge density cutoff 4353.82338112 convergence threshold 5.291799999999999E-7 mixing beta 0.4000 number of iterations used 8 plain mixing Exchange-correlation SLA PW PBX PBC ( 1 4 3 4 0 0) nstep 500 7.106464 0.000000 0.000000 0.000000 38.554863 0.000000 0.000000 0.000000 11.715006 V O C H Li 13.00 6.00 4.00 1.00 3.00 50.94150 15.99940 12.01100 1.00790 6.99300 V O C H Li 1.00 1.00 1.00 1.00 1.00 1 V V.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 13.0 853 6 1 2 3 4 5 6 0 0 1 1 2 2 8 1.100 1.100 1.100 1.100 1.100 2 O O.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 6.0 737 5 1 2 3 4 5 0 0 1 1 2 8 0.900 0.900 0.900 0.900 0.900 3 C C.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 4.0 721 4 1 2 3 4 0 0 1 1 8 1.100 1.100 1.100 4 H H.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft 1.0 615 2 1 2 0 0 8 0.700 5 Li Li.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft 3.0 751 5 1 2 3 4 5 0 0 0 1 1 10 1.150 1.150 1.150 V 2 3.0000 0.0000 0.0000 0.0000 0.0000000 0.0000000 0.0000000 2.0000000 gamma 1.5681936515187178 0.07561617774361892 1.0565696049630315 0.06450900712639913 0.6238784607102731 0.019026171890607957 0.7227117103690528 0.013215476151043907 0.6908300169307368 0.0084332221352965 0.5973960863219944 0.01974608109727961 0.7301936239098189 0.021443009941577076 0.8084837501353611 0.018049152252982145 0.605829308457291 0.011595680436032688 0.5040392888425383 0.014552450392005546 0.6529576504511887 0.018640506244176715 0.3802920384243004 0.004782254015747406 0.3593889603877271 0.010335839324357296 0.3359147780416121 0.012495566944372254 0.4861186918050333 0.007456202497670686 0.4115566668283265 0.0065048939031402886 0.35872047326724626 0.010258706195071047 0.3388972590406804 0.006916270592666946 0.5091557864185262 0.008793176738632327 0.3072726760333185 0.008510355264582749 0.3448365099957215 0.004859387145033654 0.38646268876720025 0.006119228256709046 0.2748253396469033 0.004910809231224486 0.24368926645835437 0.00354812394716743 0.34776756890859895 0.0044480104555069955 0.3336007841630247 0.0049879423605107345 0.23227356332398957 0.009513085945303978 0.24034683085595027 0.008870309867918574 0.3252446951570144 0.0060678061705182135 0.3401571001523558 0.006762004334094449 0.27847630776645244 0.006967692678857778 0.2784248856802616 0.008587488393868997 0.22779984182538715 0.006093517213613629 0.2786048629819295 0.01031012828126188 0.23109085534160043 0.00421661106764825 0.22988243631611585 0.006479182860044872 0.2271827767910972 0.008458933178391916 0.2949570863906142 0.0034195687316903494 0.23229927436708497 0.006839137463380699 0.22157776939629648 0.0031881693438316036 0.25497641437724206 0.0077390239717202635 0.3160915638150462 0.005193630705274064 0.18357684770127136 0.009075998212681905 0.2022430649885435 0.004293744196934499 0.21805535649222446 0.005784984696468635 0.18835910171701878 0.00622207242909071 0.17941165871981396 0.0038823675074078404 0.2202150841122394 0.005245052791464896 0.19147013793156412 0.00521934174836948 0.14794134197102457 0.009538796988399396 0.13863394437048393 0.004345166283125331 0.14627012416982252 0.0034967018609765974 0.13837683393952976 0.0044480104555069955 0.1378111909914306 0.006864848506476114 0.15367490458130237 0.010412972453643544 0.1467072119024446 0.005939250955041133 0.13832541185333894 0.0076876018855294315 0.13673132718142314 0.00989875159173522 0.15089811192699742 0.0050393644467015665 0.18802485815677836 0.0048850981881290705 0.22975388110063877 0.004293744196934499 0.26420667884849647 0.006967692678857778 0.2541022389119979 0.005399319050037393 0.2709686831825909 0.005116497575987816 0.2551049695927191 0.00555358530860989 0.2203950614139073 0.005656429480991555 0.18815341337225544 0.008561777350773582 0.19262713487085786 0.005810695739564052 0.18514522133009176 0.006916270592666946 0.1852480655024734 0.006453471816949455 0.16797024454235376 0.0055792963517053065 0.15524327821012276 0.007456202497670686 0.1430305327398001 0.008793176738632327 0.14984395916008536 0.011878501910082266 0.16300801322493844 0.009461663859113146 0.1685101764473575 0.0050393644467015665 0.6242 -94122.866365 -94122.866373 0.000010 -802157.760501 404357.638507 -17851.374319 321455.411115 87.711060 -0.413699 0.6246 -94122.889269 -94122.889274 0.000006 -802187.802688 404371.789651 -17852.194596 321472.106642 87.704080 -0.410740 0.6236 -94122.901222 -94122.901222 0.000001 -802096.577517 404325.936905 -17851.794113 321426.321073 87.706544 -0.412745 0.6228 -94122.912462 -94122.912462 0.000000 -801999.319788 404277.502885 -17851.651428 321377.343298 87.707846 -0.413861 0.6213 -94122.922887 -94122.922888 0.000000 -801883.314980 404219.541120 -17851.348201 321318.986399 87.708403 -0.414291 0.6211 -94122.934195 -94122.934195 0.000001 -801719.743711 404138.028329 -17851.302364 321236.870239 87.708406 -0.413604 0.6177 -94122.941688 -94122.941689 0.000001 -801519.758330 404037.865113 -17851.069330 321136.808012 87.708612 -0.414257 0.6203 -94122.945610 -94122.945610 0.000000 -801397.758706 403977.649697 -17851.302928 321075.253387 87.709130 -0.414548 0.6199 -94122.951338 -94122.951338 0.000000 -801339.981651 403948.783544 -17851.289930 321046.322502 87.709241 -0.413947 0.6190 -94122.959584 -94122.959584 0.000001 -801278.373714 403917.717845 -17851.319707 321015.801562 87.710907 -0.416127 0.6179 -94122.962225 -94122.962226 0.000001 -801164.150002 403860.600526 -17851.436082 320958.810095 87.712766 -0.419599 0.6191 -94122.964785 -94122.964785 0.000000 -801057.205433 403807.330496 -17851.380884 320905.077270 87.713137 -0.419784 0.6190 -94122.966715 -94122.966716 0.000000 -801016.599972 403786.999315 -17851.351030 320884.770693 87.713107 -0.419302 0.6186 -94122.969598 -94122.969598 0.000000 -800951.914884 403754.466130 -17851.412986 320852.678017 87.712388 -0.418784 0.6189 -94122.971657 -94122.971657 0.000000 -800832.302081 403694.522621 -17851.402531 320792.996175 87.711633 -0.418350 0.6181 -94122.973644 -94122.973644 0.000000 -800725.374558 403640.984161 -17851.466725 320739.669189 87.711645 -0.418578 0.6177 -94122.975639 -94122.975640 0.000000 -800662.892108 403609.740683 -17851.477608 320708.438942 87.711517 -0.418449 0.6179 -94122.977956 -94122.977956 0.000000 -800571.566583 403564.110318 -17851.422482 320662.686334 87.711070 -0.418135 0.6181 -94122.979570 -94122.979570 0.000000 -800426.670403 403491.766920 -17851.351959 320590.061065 87.711658 -0.418523 0.6170 -94122.981747 -94122.981747 0.000000 -800326.802842 403441.630892 -17851.187814 320540.162874 87.712155 -0.418855 0.6174 -94122.983592 -94122.983592 0.000000 -800216.721217 403386.660666 -17851.222054 320485.083962 87.711862 -0.418810 0.6168 -94122.984731 -94122.984731 0.000000 -800123.166986 403339.821160 -17851.199393 320438.345094 87.712376 -0.419256 0.6164 -94122.985987 -94122.985987 0.000000 -800058.228960 403307.315879 -17851.150529 320405.861552 87.713174 -0.419734 0.6173 -94122.987391 -94122.987391 0.000000 -800013.586813 403285.027155 -17851.233361 320383.589435 87.712864 -0.419665 0.6180 -94122.988714 -94122.988714 0.000000 -799923.778493 403240.248759 -17851.244183 320338.568283 87.712176 -0.419025 0.6178 -94122.989488 -94122.989488 0.000000 -799846.688605 403201.665219 -17851.241326 320300.057664 87.712202 -0.418961 0.6182 -94122.990441 -94122.990441 0.000000 -799810.341601 403183.521323 -17851.192605 320281.804906 87.712145 -0.419082 0.6182 -94122.991963 -94122.991963 0.000000 -799732.005389 403144.339791 -17851.078461 320242.534182 87.711699 -0.418608 0.6184 -94122.993347 -94122.993347 0.000000 -799595.315568 403076.092457 -17851.003289 320174.014237 87.711213 -0.418024 0.6193 -94122.994624 -94122.994624 0.000000 -799414.302581 402985.888198 -17850.895369 320083.095244 87.710000 -0.416891 0.6200 -94122.995879 -94122.995879 0.000000 -799294.746997 402926.141154 -17850.978969 320023.368849 87.709530 -0.417009 0.6202 -94122.997206 -94122.997206 0.000000 -799203.356433 402880.469256 -17850.959003 319977.627926 87.709103 -0.416426 0.6205 -94122.998183 -94122.998183 0.000000 -799137.043378 402847.534204 -17850.975170 319944.264794 87.708917 -0.416504 0.6209 -94122.998805 -94122.998805 0.000000 -799029.627147 402793.724744 -17850.966812 319890.648743 87.708691 -0.416806 0.6210 -94122.999469 -94122.999469 0.000000 -798935.306881 402746.697645 -17850.918256 319843.305611 87.708570 -0.416616 0.6209 -94123.000244 -94123.000244 0.000000 -798853.630108 402705.875231 -17850.909436 319802.440830 87.708555 -0.416361 0.6215 -94123.001463 -94123.001463 0.000000 -798662.247491 402610.154532 -17850.924626 319706.791511 87.708194 -0.415941 0.6223 -94123.002260 -94123.002260 0.000000 -798423.847340 402491.085061 -17851.018045 319587.552138 87.708154 -0.416182 0.6229 -94123.003012 -94123.003012 0.000000 -798267.202067 402412.775611 -17850.993973 319509.190573 87.708038 -0.416181 0.6231 -94123.003878 -94123.003878 0.000000 -798158.069801 402358.308964 -17850.987202 319454.517120 87.707785 -0.416280 0.6234 -94123.005062 -94123.005063 0.000000 -797922.551237 402240.745564 -17850.924876 319336.498190 87.707531 -0.416902 0.6235 -94123.005677 -94123.005677 0.000000 -797656.434639 402107.760222 -17850.853479 319203.293870 87.707337 -0.416994 0.6237 -94123.006436 -94123.006437 0.000000 -797527.869836 402043.490898 -17850.813406 319138.956967 87.707288 -0.417040 0.6241 -94123.007207 -94123.007207 0.000000 -797385.244657 401972.277441 -17850.814152 319067.544736 87.706940 -0.416992 0.6247 -94123.008039 -94123.008039 0.000000 -797155.313016 401857.403976 -17850.802053 318952.472289 87.706753 -0.416732 0.6260 -94123.008932 -94123.008932 0.000000 -796814.265445 401687.044216 -17850.816642 318781.796576 87.706425 -0.416653 0.6262 -94123.009536 -94123.009536 0.000000 -796594.929067 401577.328621 -17850.856407 318672.213864 87.706267 -0.416484 0.6274 -94123.010036 -94123.010036 0.000000 -796400.495931 401480.345000 -17850.825094 318574.731493 87.706496 -0.416586 0.6270 -94123.010591 -94123.010591 0.000000 -796218.760097 401389.403886 -17850.840894 318483.950966 87.706685 -0.416497 0.6271 -94123.011092 -94123.011092 0.000000 -796101.212964 401330.672647 -17850.819311 318425.112777 87.706730 -0.416756 0.6270 -94123.011629 -94123.011629 0.000000 -795897.084416 401228.665072 -17850.745789 318322.916751 87.706800 -0.416680 0.6272 -94123.012089 -94123.012089 0.000000 -795686.408615 401123.416846 -17850.696080 318217.438396 87.706574 -0.416776 0.6276 -94123.012577 -94123.012577 0.000000 -795456.075510 401008.376102 -17850.661866 318102.110783 87.706217 -0.416905 0.6279 -94123.013189 -94123.013189 0.000000 -795120.314279 400840.620067 -17850.598816 317934.040971 87.705711 -0.417023 0.6287 -94123.013790 -94123.013790 0.000000 -794723.093748 400642.104708 -17850.554502 317735.289747 87.705003 -0.417094 0.6289 -94123.014311 -94123.014311 0.000000 -794477.944908 400519.633139 -17850.535792 317612.592221 87.704698 -0.416998 0.6293 -94123.014938 -94123.014938 0.000000 -794197.431387 400379.415337 -17850.508130 317472.266410 87.704595 -0.416629 0.6299 -94123.015414 -94123.015415 0.000000 -794035.126231 400298.275503 -17850.539436 317391.130446 87.704640 -0.416152 0.6302 -94123.016001 -94123.016001 0.000000 -793817.457470 400189.525776 -17850.537553 317282.206796 87.705012 -0.415623 0.6312 -94123.016905 -94123.016905 0.000000 -793306.617156 399934.307583 -17850.531400 317026.573936 87.705139 -0.414823 0.6329 -94123.018077 -94123.018077 0.000000 -792371.156767 399466.853818 -17850.463668 316558.492912 87.704982 -0.413968 0.6349 -94123.019430 -94123.019430 0.000000 -790954.378190 398758.870426 -17850.309443 315849.535672 87.704088 -0.413185 0.6366 -94123.020730 -94123.020730 0.000000 -789956.298664 398260.124443 -17850.189015 315350.077509 87.702556 -0.412896 0.6365 -94123.022826 -94123.022826 0.000000 -790023.767680 398293.889951 -17850.155897 315383.748667 87.700741 -0.413541 0.6365 -94123.023962 -94123.023962 0.000000 -789762.371602 398163.237589 -17850.091037 315252.938947 87.700199 -0.413792 0.6354 -94123.026822 -94123.026822 0.000000 -789744.378812 398154.074182 -17850.031307 315244.049868 87.699315 -0.414686 0.6354 -94123.027721 -94123.027721 0.000000 -789639.713262 398101.742027 -17849.994767 315191.677988 87.699858 -0.414491 0.6353 -94123.028954 -94123.028954 0.000000 -789893.910186 398228.758150 -17850.064952 315318.927084 87.700971 -0.413906 0.6358 -94123.029741 -94123.029741 0.000000 -789635.747631 398099.743894 -17850.077263 315189.788272 87.701588 -0.413474 0.6358 -94123.030734 -94123.030734 0.000000 -789779.773698 398171.686934 -17850.145519 315261.938013 87.702519 -0.413341 0.6361 -94123.031526 -94123.031526 0.000000 -789648.676516 398106.201120 -17850.199408 315196.379337 87.702575 -0.413356 0.6359 -94123.032193 -94123.032193 0.000000 -789737.929068 398150.856164 -17850.220511 315240.998386 87.702561 -0.413852 0.6357 -94123.032844 -94123.032844 0.000000 -789744.142839 398153.973398 -17850.210649 315244.085265 87.702306 -0.414096 0.6356 -94123.033494 -94123.033494 0.000000 -789771.823414 398167.657893 -17850.177174 315258.048323 87.701923 -0.414279 0.6355 -94123.034083 -94123.034083 0.000000 -789774.538179 398168.946537 -17850.114670 315259.412080 87.701673 -0.414309 0.6352 -94123.034818 -94123.034818 0.000000 -789768.054184 398165.658225 -17850.051722 315256.153565 87.701531 -0.414453 7.106464 38.554863 11.715006 90.0 90.0 90.0 3230.0418000000022 0.6351 -94123.035600 -94123.035600 0.000000 -789727.227273 398145.170654 -17850.001317 315235.763499 87.701692 -0.414780 0.15395772605535196 0.004268033153839082