element(s): ['Li', 'Si'] AFLOW prototype label: AB_tI32_88_f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4218', '0.59915303', '0.84606977', '0.85459516', '0.98732745', '0.8762162', '0.83000801', '0.50297509'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Si'] representative atom coordinates = [[0.84606977 0.10459516 0.11232745] [0.3762162 0.58000801 0.12797509]] spacegroup = 88 cell = [[9.4218, 0, 0], [0, 9.4218, 0], [0, 0, 5.6451]] ========================================= Step Time Energy fmax BFGS: 0 12:07:24 -269.125893 13.204193 BFGS: 1 12:07:24 -272.632576 13.204007 BFGS: 2 12:07:25 -276.300847 13.162675 BFGS: 3 12:07:25 -279.949233 13.056936 BFGS: 4 12:07:25 -283.368623 12.908205 BFGS: 5 12:07:25 -286.446809 12.745874 BFGS: 6 12:07:25 -289.203124 12.595513 BFGS: 7 12:07:25 -291.717007 12.467993 BFGS: 8 12:07:25 -294.058329 12.363304 BFGS: 9 12:07:25 -296.274193 12.278632 BFGS: 10 12:07:25 -298.393931 12.213568 BFGS: 11 12:07:25 -300.436236 12.160961 BFGS: 12 12:07:25 -302.416556 12.117165 BFGS: 13 12:07:26 -304.345405 12.082462 BFGS: 14 12:07:26 -306.232848 12.057915 BFGS: 15 12:07:26 -308.087207 12.038746 BFGS: 16 12:07:27 -309.912546 12.021973 BFGS: 17 12:07:27 -311.714088 12.009183 BFGS: 18 12:07:27 -313.496690 12.002258 BFGS: 19 12:07:28 -315.262628 11.996042 BFGS: 20 12:07:28 -317.015450 11.993567 BFGS: 21 12:07:28 -318.754658 11.994662 BFGS: 22 12:07:28 -320.481611 11.992090 BFGS: 23 12:07:28 -322.199197 11.988582 BFGS: 24 12:07:28 -323.906210 11.985149 BFGS: 25 12:07:28 -325.603092 11.981515 BFGS: 26 12:07:28 -327.290222 11.977429 BFGS: 27 12:07:29 -328.967946 11.972658 BFGS: 28 12:07:29 -330.636746 11.974286 BFGS: 29 12:07:29 -332.295861 11.967720 BFGS: 30 12:07:29 -333.947856 11.959746 BFGS: 31 12:07:29 -335.593164 11.950196 BFGS: 32 12:07:29 -337.230791 11.939080 BFGS: 33 12:07:29 -338.861025 11.926252 BFGS: 34 12:07:29 -340.484244 11.911830 BFGS: 35 12:07:30 -342.102241 11.898517 BFGS: 36 12:07:30 -343.713399 11.882090 BFGS: 37 12:07:30 -345.317842 11.861113 BFGS: 38 12:07:30 -346.916342 11.838018 BFGS: 39 12:07:31 -348.509248 11.819955 BFGS: 40 12:07:31 -350.095522 11.792500 BFGS: 41 12:07:31 -351.676889 11.772157 BFGS: 42 12:07:31 -353.252380 11.742183 BFGS: 43 12:07:31 -354.822757 11.707674 BFGS: 44 12:07:31 -356.388169 11.670635 BFGS: 45 12:07:31 -357.948854 11.631140 BFGS: 46 12:07:31 -359.505589 11.588919 BFGS: 47 12:07:32 -361.057617 11.546262 BFGS: 48 12:07:32 -362.604830 11.499296 BFGS: 49 12:07:32 -364.147394 11.448809 BFGS: 50 12:07:32 -365.685098 11.396022 BFGS: 51 12:07:32 -367.218128 11.339589 BFGS: 52 12:07:32 -368.746256 11.280096 BFGS: 53 12:07:32 -370.269434 11.217468 BFGS: 54 12:07:32 -371.788050 11.156281 BFGS: 55 12:07:33 -373.301386 11.087288 BFGS: 56 12:07:33 -374.809646 11.014826 BFGS: 57 12:07:33 -376.312848 10.946958 BFGS: 58 12:07:33 -377.810375 10.872327 BFGS: 59 12:07:33 -379.301931 10.792549 BFGS: 60 12:07:33 -380.788497 10.707586 BFGS: 61 12:07:34 -382.270211 10.616477 BFGS: 62 12:07:34 -383.747467 10.525246 BFGS: 63 12:07:34 -385.220373 10.427702 BFGS: 64 12:07:34 -386.689113 10.324652 BFGS: 65 12:07:34 -388.153158 10.219857 BFGS: 66 12:07:34 -389.612292 10.119681 BFGS: 67 12:07:35 -391.064992 10.007213 BFGS: 68 12:07:35 -392.512363 9.884814 BFGS: 69 12:07:35 -393.955889 9.756595 BFGS: 70 12:07:35 -395.395099 9.628830 BFGS: 71 12:07:35 -396.829615 9.490396 BFGS: 72 12:07:35 -398.260780 9.345926 BFGS: 73 12:07:35 -399.688707 9.196046 BFGS: 74 12:07:36 -401.113323 9.038822 BFGS: 75 12:07:36 -402.534797 8.881802 BFGS: 76 12:07:36 -403.953344 8.711506 BFGS: 77 12:07:36 -405.369451 8.734466 BFGS: 78 12:07:36 -406.782815 8.942925 BFGS: 79 12:07:36 -408.194325 9.152033 BFGS: 80 12:07:36 -409.603666 9.362666 BFGS: 81 12:07:37 -411.010065 9.575396 BFGS: 82 12:07:37 -412.414858 9.790636 BFGS: 83 12:07:37 -413.818581 10.005710 BFGS: 84 12:07:38 -415.221296 10.220191 BFGS: 85 12:07:38 -416.624288 10.437252 BFGS: 86 12:07:38 -418.028846 10.656322 BFGS: 87 12:07:38 -419.435490 10.875309 BFGS: 88 12:07:38 -420.843230 11.096453 BFGS: 89 12:07:39 -422.253838 11.316038 BFGS: 90 12:07:39 -423.651625 11.534244 BFGS: 91 12:07:39 -425.029013 11.748332 BFGS: 92 12:07:39 -426.385467 11.958477 BFGS: 93 12:07:40 -427.720757 12.162927 BFGS: 94 12:07:40 -429.034394 12.361271 BFGS: 95 12:07:40 -430.326789 12.557149 BFGS: 96 12:07:40 -431.596503 12.741009 BFGS: 97 12:07:40 -432.844122 12.917893 BFGS: 98 12:07:40 -434.069231 13.086179 BFGS: 99 12:07:40 -435.271696 13.246632 BFGS: 100 12:07:40 -436.452673 13.396231 BFGS: 101 12:07:40 -437.611384 13.535150 BFGS: 102 12:07:41 -438.747069 13.660400 BFGS: 103 12:07:41 -439.860741 13.774348 BFGS: 104 12:07:41 -440.952115 13.874543 BFGS: 105 12:07:41 -442.021134 13.959846 BFGS: 106 12:07:41 -443.068112 14.029468 BFGS: 107 12:07:41 -444.094011 14.082870 BFGS: 108 12:07:41 -445.097865 14.119073 BFGS: 109 12:07:41 -446.081066 14.133954 BFGS: 110 12:07:41 -447.044499 14.129075 BFGS: 111 12:07:41 -447.988425 14.103391 BFGS: 112 12:07:41 -448.914469 14.052380 BFGS: 113 12:07:41 -449.821390 13.977136 BFGS: 114 12:07:41 -450.710485 13.871788 BFGS: 115 12:07:42 -451.583476 13.738044 BFGS: 116 12:07:42 -452.441608 13.567325 BFGS: 117 12:07:42 -453.287747 13.358268 BFGS: 118 12:07:42 -454.122615 13.109302 BFGS: 119 12:07:43 -454.950335 12.814444 BFGS: 120 12:07:43 -455.774692 12.465035 BFGS: 121 12:07:43 -456.601699 12.058168 BFGS: 122 12:07:43 -457.437083 11.573923 BFGS: 123 12:07:43 -458.290437 11.016868 BFGS: 124 12:07:43 -459.173480 10.325165 BFGS: 125 12:07:43 -460.091796 9.579784 BFGS: 126 12:07:43 -461.056506 9.256399 BFGS: 127 12:07:44 -462.119332 9.438889 BFGS: 128 12:07:44 -463.431349 9.471174 BFGS: 129 12:07:44 -464.720903 9.188815 BFGS: 130 12:07:44 -465.789787 8.683003 BFGS: 131 12:07:44 -466.773361 8.019407 BFGS: 132 12:07:45 -467.696548 7.252856 BFGS: 133 12:07:45 -468.552852 6.427019 BFGS: 134 12:07:45 -469.329072 5.563941 BFGS: 135 12:07:45 -470.009779 4.692166 BFGS: 136 12:07:45 -470.585797 3.817555 BFGS: 137 12:07:46 -471.051851 2.977809 BFGS: 138 12:07:46 -471.406977 2.231191 BFGS: 139 12:07:46 -471.653440 1.522972 BFGS: 140 12:07:46 -471.796492 0.850548 BFGS: 141 12:07:47 -471.846379 0.292596 BFGS: 142 12:07:47 -471.849894 0.260911 BFGS: 143 12:07:47 -471.865523 0.331418 BFGS: 144 12:07:47 -471.874407 0.301296 BFGS: 145 12:07:47 -471.882768 0.246320 BFGS: 146 12:07:48 -471.890679 0.321899 BFGS: 147 12:07:48 -471.901557 0.346677 BFGS: 148 12:07:48 -471.910193 0.284695 BFGS: 149 12:07:48 -471.916374 0.152585 BFGS: 150 12:07:48 -471.918683 0.084032 BFGS: 151 12:07:49 -471.919292 0.048979 BFGS: 152 12:07:49 -471.919559 0.017064 BFGS: 153 12:07:49 -471.919602 0.006362 BFGS: 154 12:07:49 -471.919605 0.000917 BFGS: 155 12:07:49 -471.919606 0.000191 BFGS: 156 12:07:49 -471.919606 0.000075 BFGS: 157 12:07:50 -471.919606 0.000018 BFGS: 158 12:07:50 -471.919606 0.000007 BFGS: 159 12:07:50 -471.919606 0.000002 BFGS: 160 12:07:50 -471.919606 0.000000 BFGS: 161 12:07:50 -471.919606 0.000000 BFGS: 162 12:07:51 -471.919606 0.000000 BFGS: 163 12:07:51 -471.919606 0.000000 Minimization converged after 163 steps. Maximum force component: 4.50056284662643e-09 eV/Angstrom Maximum stress component: 3.1587627304287227e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.86077719 0.10635436 0.13531445] [0.63922281 0.39364564 0.63531445] [0.89364564 0.36077719 0.38531445] [0.60635436 0.13922281 0.88531445] [0.13922281 0.39364564 0.11468555] [0.36077719 0.10635436 0.61468555] [0.10635436 0.13922281 0.86468555] [0.39364564 0.36077719 0.36468555] [0.36077719 0.60635436 0.63531445] [0.13922281 0.89364564 0.13531445] [0.39364564 0.86077719 0.88531445] [0.10635436 0.63922281 0.38531445] [0.63922281 0.89364564 0.61468555] [0.86077719 0.60635436 0.11468555] [0.60635436 0.63922281 0.36468555] [0.89364564 0.86077719 0.86468555] [0.35435303 0.60828942 0.11405197] [0.14564697 0.89171058 0.61405197] [0.39171058 0.85435303 0.36405197] [0.10828942 0.64564697 0.86405197] [0.64564697 0.89171058 0.13594803] [0.85435303 0.60828942 0.63594803] [0.60828942 0.64564697 0.88594803] [0.89171058 0.85435303 0.38594803] [0.85435303 0.10828942 0.61405197] [0.64564697 0.39171058 0.11405197] [0.89171058 0.35435303 0.86405197] [0.60828942 0.14564697 0.36405197] [0.14564697 0.39171058 0.63594803] [0.35435303 0.10828942 0.13594803] [0.10828942 0.14564697 0.38594803] [0.39171058 0.35435303 0.88594803]] cellpar = Cell([[7.724057681855939, 3.424503113007072e-17, 1.8225672023557607e-35], [-3.4245031130070854e-17, 7.724057681855973, -1.576964205949466e-18], [8.169538680506689e-36, -8.911070453794892e-19, 4.853188580451581]]) forces = [[ 1.89391059e-09 -4.30273730e-09 3.32614452e-09] [-1.89391059e-09 4.30273730e-09 3.32614452e-09] [ 4.30273730e-09 1.89391059e-09 3.32614452e-09] [-4.30273730e-09 -1.89391059e-09 3.32614452e-09] [-1.89391059e-09 4.30273730e-09 -3.32614452e-09] [ 1.89391059e-09 -4.30273730e-09 -3.32614452e-09] [-4.30273730e-09 -1.89391059e-09 -3.32614452e-09] [ 4.30273730e-09 1.89391059e-09 -3.32614452e-09] [ 1.89391059e-09 -4.30273730e-09 3.32614452e-09] [-1.89391059e-09 4.30273730e-09 3.32614452e-09] [ 4.30273730e-09 1.89391059e-09 3.32614452e-09] [-4.30273730e-09 -1.89391059e-09 3.32614452e-09] [-1.89391059e-09 4.30273730e-09 -3.32614452e-09] [ 1.89391059e-09 -4.30273730e-09 -3.32614452e-09] [-4.30273730e-09 -1.89391059e-09 -3.32614452e-09] [ 4.30273730e-09 1.89391059e-09 -3.32614452e-09] [-2.84468209e-10 -4.50056285e-09 -1.54755663e-09] [ 2.84468209e-10 4.50056285e-09 -1.54755663e-09] [ 4.50056285e-09 -2.84468209e-10 -1.54755663e-09] [-4.50056285e-09 2.84468209e-10 -1.54755663e-09] [ 2.84468209e-10 4.50056285e-09 1.54755663e-09] [-2.84468209e-10 -4.50056285e-09 1.54755663e-09] [-4.50056285e-09 2.84468209e-10 1.54755663e-09] [ 4.50056285e-09 -2.84468209e-10 1.54755663e-09] [-2.84468209e-10 -4.50056285e-09 -1.54755663e-09] [ 2.84468209e-10 4.50056285e-09 -1.54755663e-09] [ 4.50056285e-09 -2.84468209e-10 -1.54755663e-09] [-4.50056285e-09 2.84468209e-10 -1.54755663e-09] [ 2.84468209e-10 4.50056285e-09 1.54755663e-09] [-2.84468209e-10 -4.50056285e-09 1.54755663e-09] [-4.50056285e-09 2.84468209e-10 1.54755663e-09] [ 4.50056285e-09 -2.84468209e-10 1.54755663e-09]] stress = [ 3.15876273e-10 3.15876273e-10 -6.36286257e-11 4.09518450e-29 -5.73985294e-46 2.11557974e-31] energy per atom = -14.747487675591143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0