QuantumEspresso 6.3 2024-01-07T20:58:46.000 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 4.3167298694618 0.05820980156802218 2.7532156277864486 0.06934268322833738 3.270907480512653 0.020440279260855846 1.3828170308007672 0.05461025553466392 1.4771508479178492 0.008176111704342338 1.232304584520201 0.035018440695956804 0.8806289370610988 0.02010603570061544 0.7120416274844551 0.024116958423500357 0.8221620250621224 0.018023441209886727 0.8509069712427978 0.017509220347978402 0.9079597758715262 0.013806830142238479 0.9031518108126834 0.018717639373462963 0.9261631943830808 0.024322646768263685 0.9260603502106992 0.01465529456438721 1.1304117207330668 0.007199092066716524 1.0720219418633767 0.017560642434169237 1.1574083159832538 0.017740619735837147 1.2128927469831619 0.01612082402082593 1.099532757975472 0.01385825222842931 0.9961229426457082 0.017560642434169237 0.8814516904401521 0.020003191528233773 0.9090653507246291 0.021648698286340404 0.9112250783446441 0.023242782958256207 0.9085768409058163 0.02313993878587454 0.9565022252356719 0.03409284314452182 0.6146996183252095 0.010387261410548129 0.5422716099254221 0.006762004334094449 0.5561041511107561 0.00534789696384656 0.6645533308872215 0.012187034427227258 0.7294222926169565 0.017714908692741733 0.5906597930309955 0.012675544246040164 0.5765958524578028 0.005990673041231965 0.6085289679823097 0.009564508031494811 0.41183948830237604 0.01164710252222352 0.5229626165607647 0.013575430754379733 0.654885978683345 0.005939250955041133 0.42405223377269874 0.011621391479128104 0.35794914197438377 0.01473242769367346 0.4008351618575379 0.005167919662178648 0.4369848884496931 0.01043868349673896 0.3734271899178243 0.008073267531960674 0.3309268356811014 0.003085325171449939 0.2986851876394495 0.007430491454575269 0.3430624480221378 0.009718774290067308 0.3739414107797326 0.011827079823891433 0.3037759741723419 0.012984076763185162 0.27821919733549827 0.011595680436032688 0.3065784778697423 0.004730831929556573 0.3139575472381267 0.005450741136228226 0.29469997595966 0.007019114765048612 0.27965901574884156 0.008587488393868997 0.28261578570481444 0.002648237438827864 0.2868581078155581 0.009461663859113146 0.2727170341130792 0.010490105582929793 0.24926856281005966 0.004319455240029914 0.2511454689560251 0.006659160161712785 0.25263670945555916 0.01110717061721978 0.24410064314788102 0.0048850981881290705 0.24752021187957135 0.00789329023029276 0.24322646768263687 0.006273494515281542 0.23217071915160792 0.005733562610277803 0.22222054547368186 0.006299205558376959 0.22965103692825714 0.003239591430022436 0.2427893799500148 0.006479182860044872 0.23929267808903817 0.008690332566250661 0.22132065896534228 0.005116497575987816 0.21155046258908414 0.004602276714079492 0.20566263372023383 0.00622207242909071 0.19753794410208234 0.007276225196002773 0.1987720741706623 0.004962231317415319 0.1990806066878073 0.001799773016679131 0.17637775563455485 0.0029824809990682743 0.17005283903308246 0.004602276714079492 0.18817912441535087 0.0050393644467015665 0.20345148401402807 0.004962231317415319 0.21440438837267534 0.00287963682668661 0.23229927436708497 0.005939250955041133 0.23685012899497365 0.009101709255777319 0.23314773878923373 0.00642776077385404 0.2470831241469493 0.002905347869782026 0.2608128211599015 0.009153131341968152 0.23530746640924868 0.007841868144101928 0.2207035939310523 0.004036633765980337 0.20522554598761178 0.006864848506476114 0.20386286070355472 0.007867579187197344 0.22075501601724312 0.006864848506476114 0.19833498643804026 0.0023397049216828704 0.17951450289219562 0.010361550367452711 0.1879477250274921 0.004525143584793244 0.20676820857333675 0.004627987757174909 0.21671838225126283 0.005167919662178648 0.23062805656588295 0.008124689618151505 0.23620735291758826 0.006941981635762363 0.23237640749637123 0.0036252570764536787 0.23530746640924868 0.007764735014815681 0.23129654368636376 0.007507624583861518 0.21121621902884374 0.005476452179323642 0.19059596246632 0.012752677375326415 0.1881019912860646 0.006607738075521953 0.17635204459145942 0.01151854730674644 0.15796864877823688 0.004859387145033654 0.16298230218184304 0.009770196376258141 0.17786899613408896 0.004293744196934499 0.17478367096263905 0.006941981635762363 0.17516933660907028 0.00555358530860989 0.17702053171194024 0.003136747257640771 0.17843463908218815 0.008356089006010252 0.18257411702055013 0.0014912404995341372 0.18812770232916 0.003959500636694088 0.1840653575200843 0.006684871204808201 0.16858730957664375 0.005682140524086971 0.15094953401318828 0.0025196822233507833 0.15827718129538187 0.005964961998136549 0.16447354268137718 0.00542503009313281 0.1469900333764942 0.004602276714079492 1.3798 -94123.072831 -94123.072837 0.000007 -714786.622075 360882.753614 -17848.209782 277554.615970 87.483449 -0.295653 1.3886 -94123.305305 -94123.305310 0.000007 -714868.116685 360925.013708 -17848.614469 277594.021094 87.484143 -0.294949 1.3802 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0.000001 -715792.877270 361390.164535 -17846.950287 278051.681320 87.484536 -0.287478 1.3934 -94123.603938 -94123.603939 0.000001 -716032.144849 361510.466893 -17847.287521 278170.971393 87.484640 -0.286163 1.3925 -94123.617857 -94123.617857 0.000001 -716311.971183 361650.367091 -17847.244330 278310.840668 87.484667 -0.285617 1.3917 -94123.631445 -94123.631446 0.000001 -716621.558815 361805.117882 -17847.512358 278465.932220 87.484753 -0.284971 1.3908 -94123.644467 -94123.644467 0.000000 -716997.558925 361993.173421 -17847.424998 278653.778468 87.484616 -0.285720 1.3929 -94123.664249 -94123.664250 0.000001 -717493.310671 362241.445031 -17847.496053 278901.312159 87.484805 -0.285974 1.3950 -94123.691856 -94123.691856 0.000000 -718246.373023 362618.199215 -17847.741647 279277.840575 87.485499 -0.285621 1.3939 -94123.719763 -94123.719764 0.000001 -719186.258096 363088.197529 -17847.854657 279747.815900 87.485138 -0.284602 1.3954 -94123.739713 -94123.739713 0.000000 -719771.322538 363380.791335 -17848.201618 280040.616539 87.484901 -0.285275 1.3931 -94123.754417 -94123.754418 0.000001 -720126.666125 363557.804522 -17848.142150 280218.873601 87.484987 -0.284864 1.3892 -94123.766998 -94123.766998 0.000001 -720395.216039 363692.269276 -17848.035509 280352.841149 87.484289 -0.284180 1.3884 -94123.781721 -94123.781723 0.000001 -720712.875987 363851.294442 -17847.848578 280511.277194 87.483934 -0.284486 1.3871 -94123.799630 -94123.799631 0.000001 -721258.668440 364123.672266 -17847.585448 280784.414480 87.483419 -0.284006 1.3853 -94123.813214 -94123.813214 0.000001 -721836.282900 364411.867130 -17847.507124 281073.745166 87.483566 -0.283248 1.3818 -94123.820271 -94123.820273 0.000001 -722188.261498 364588.090887 -17847.282510 281249.270002 87.482841 -0.282040 1.3849 -94123.827776 -94123.827776 0.000001 -722263.843637 364625.864162 -17847.382113 281287.170851 87.483630 -0.282373 1.3828 -94123.834574 -94123.834575 0.000000 -722336.800031 364662.013228 -17847.490872 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