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 16:28:46 -269.125893 13.2042 BFGS: 1 16:28:46 -272.632576 13.2040 BFGS: 2 16:28:46 -276.300847 13.1627 BFGS: 3 16:28:46 -279.949233 13.0569 BFGS: 4 16:28:47 -283.368623 12.9082 BFGS: 5 16:28:47 -286.446809 12.7459 BFGS: 6 16:28:47 -289.203124 12.5955 BFGS: 7 16:28:47 -291.717007 12.4680 BFGS: 8 16:28:47 -294.058329 12.3633 BFGS: 9 16:28:47 -296.274193 12.2786 BFGS: 10 16:28:47 -298.393931 12.2136 BFGS: 11 16:28:47 -300.436236 12.1610 BFGS: 12 16:28:47 -302.416556 12.1172 BFGS: 13 16:28:47 -304.345405 12.0825 BFGS: 14 16:28:47 -306.232848 12.0579 BFGS: 15 16:28:47 -308.087207 12.0387 BFGS: 16 16:28:47 -309.912546 12.0220 BFGS: 17 16:28:47 -311.714088 12.0092 BFGS: 18 16:28:47 -313.496690 12.0023 BFGS: 19 16:28:47 -315.262628 11.9960 BFGS: 20 16:28:47 -317.015450 11.9936 BFGS: 21 16:28:47 -318.754658 11.9947 BFGS: 22 16:28:47 -320.481611 11.9921 BFGS: 23 16:28:47 -322.199197 11.9886 BFGS: 24 16:28:47 -323.906210 11.9851 BFGS: 25 16:28:48 -325.603092 11.9815 BFGS: 26 16:28:48 -327.290222 11.9774 BFGS: 27 16:28:48 -328.967946 11.9727 BFGS: 28 16:28:48 -330.636746 11.9743 BFGS: 29 16:28:48 -332.295861 11.9677 BFGS: 30 16:28:48 -333.947856 11.9597 BFGS: 31 16:28:48 -335.593164 11.9502 BFGS: 32 16:28:48 -337.230791 11.9391 BFGS: 33 16:28:48 -338.861025 11.9263 BFGS: 34 16:28:48 -340.484244 11.9118 BFGS: 35 16:28:48 -342.102241 11.8985 BFGS: 36 16:28:48 -343.713399 11.8821 BFGS: 37 16:28:48 -345.317842 11.8611 BFGS: 38 16:28:48 -346.916342 11.8380 BFGS: 39 16:28:48 -348.509248 11.8200 BFGS: 40 16:28:48 -350.095522 11.7925 BFGS: 41 16:28:48 -351.676889 11.7722 BFGS: 42 16:28:48 -353.252380 11.7422 BFGS: 43 16:28:48 -354.822757 11.7077 BFGS: 44 16:28:48 -356.388169 11.6706 BFGS: 45 16:28:49 -357.948854 11.6311 BFGS: 46 16:28:49 -359.505589 11.5889 BFGS: 47 16:28:49 -361.057617 11.5463 BFGS: 48 16:28:49 -362.604830 11.4993 BFGS: 49 16:28:49 -364.147394 11.4488 BFGS: 50 16:28:49 -365.685098 11.3960 BFGS: 51 16:28:49 -367.218128 11.3396 BFGS: 52 16:28:49 -368.746256 11.2801 BFGS: 53 16:28:49 -370.269434 11.2175 BFGS: 54 16:28:49 -371.788050 11.1563 BFGS: 55 16:28:49 -373.301386 11.0873 BFGS: 56 16:28:49 -374.809646 11.0148 BFGS: 57 16:28:49 -376.312848 10.9470 BFGS: 58 16:28:49 -377.810375 10.8723 BFGS: 59 16:28:49 -379.301931 10.7925 BFGS: 60 16:28:49 -380.788497 10.7076 BFGS: 61 16:28:49 -382.270211 10.6165 BFGS: 62 16:28:49 -383.747467 10.5252 BFGS: 63 16:28:49 -385.220373 10.4277 BFGS: 64 16:28:49 -386.689113 10.3247 BFGS: 65 16:28:50 -388.153158 10.2199 BFGS: 66 16:28:50 -389.612292 10.1197 BFGS: 67 16:28:50 -391.064992 10.0072 BFGS: 68 16:28:50 -392.512363 9.8848 BFGS: 69 16:28:50 -393.955889 9.7566 BFGS: 70 16:28:50 -395.395099 9.6288 BFGS: 71 16:28:50 -396.829615 9.4904 BFGS: 72 16:28:50 -398.260780 9.3459 BFGS: 73 16:28:50 -399.688707 9.1960 BFGS: 74 16:28:50 -401.113323 9.0388 BFGS: 75 16:28:50 -402.534797 8.8818 BFGS: 76 16:28:50 -403.953344 8.7115 BFGS: 77 16:28:50 -405.369451 8.7345 BFGS: 78 16:28:51 -406.782815 8.9429 BFGS: 79 16:28:51 -408.194325 9.1520 BFGS: 80 16:28:51 -409.603666 9.3627 BFGS: 81 16:28:51 -411.010065 9.5754 BFGS: 82 16:28:51 -412.414858 9.7906 BFGS: 83 16:28:51 -413.818581 10.0057 BFGS: 84 16:28:51 -415.221296 10.2202 BFGS: 85 16:28:51 -416.624288 10.4373 BFGS: 86 16:28:51 -418.028846 10.6563 BFGS: 87 16:28:52 -419.435490 10.8753 BFGS: 88 16:28:52 -420.843230 11.0965 BFGS: 89 16:28:52 -422.253838 11.3160 BFGS: 90 16:28:52 -423.651625 11.5342 BFGS: 91 16:28:52 -425.029013 11.7483 BFGS: 92 16:28:52 -426.385467 11.9585 BFGS: 93 16:28:52 -427.720757 12.1629 BFGS: 94 16:28:52 -429.034394 12.3613 BFGS: 95 16:28:52 -430.326789 12.5571 BFGS: 96 16:28:53 -431.596503 12.7410 BFGS: 97 16:28:53 -432.844122 12.9179 BFGS: 98 16:28:53 -434.069231 13.0862 BFGS: 99 16:28:53 -435.271696 13.2466 BFGS: 100 16:28:53 -436.452673 13.3962 BFGS: 101 16:28:53 -437.611384 13.5352 BFGS: 102 16:28:53 -438.747069 13.6604 BFGS: 103 16:28:53 -439.860741 13.7743 BFGS: 104 16:28:53 -440.952115 13.8745 BFGS: 105 16:28:54 -442.021134 13.9598 BFGS: 106 16:28:54 -443.068112 14.0295 BFGS: 107 16:28:54 -444.094011 14.0829 BFGS: 108 16:28:54 -445.097865 14.1191 BFGS: 109 16:28:54 -446.081066 14.1340 BFGS: 110 16:28:54 -447.044499 14.1291 BFGS: 111 16:28:54 -447.988425 14.1034 BFGS: 112 16:28:54 -448.914469 14.0524 BFGS: 113 16:28:54 -449.821390 13.9771 BFGS: 114 16:28:54 -450.710485 13.8718 BFGS: 115 16:28:54 -451.583476 13.7380 BFGS: 116 16:28:55 -452.441608 13.5673 BFGS: 117 16:28:55 -453.287747 13.3583 BFGS: 118 16:28:55 -454.122615 13.1093 BFGS: 119 16:28:55 -454.950335 12.8144 BFGS: 120 16:28:55 -455.774692 12.4650 BFGS: 121 16:28:55 -456.601699 12.0582 BFGS: 122 16:28:55 -457.437083 11.5739 BFGS: 123 16:28:55 -458.290437 11.0169 BFGS: 124 16:28:55 -459.173480 10.3252 BFGS: 125 16:28:55 -460.091796 9.5798 BFGS: 126 16:28:56 -461.056506 9.2564 BFGS: 127 16:28:56 -462.119332 9.4389 BFGS: 128 16:28:56 -463.431349 9.4712 BFGS: 129 16:28:56 -464.720903 9.1888 BFGS: 130 16:28:56 -465.789787 8.6830 BFGS: 131 16:28:56 -466.773361 8.0194 BFGS: 132 16:28:56 -467.696548 7.2529 BFGS: 133 16:28:56 -468.552852 6.4270 BFGS: 134 16:28:57 -469.329072 5.5639 BFGS: 135 16:28:57 -470.009779 4.6922 BFGS: 136 16:28:57 -470.585797 3.8176 BFGS: 137 16:28:57 -471.051851 2.9778 BFGS: 138 16:28:57 -471.406977 2.2312 BFGS: 139 16:28:57 -471.653440 1.5230 BFGS: 140 16:28:57 -471.796492 0.8505 BFGS: 141 16:28:57 -471.846379 0.2926 BFGS: 142 16:28:57 -471.849894 0.2609 BFGS: 143 16:28:57 -471.865523 0.3314 BFGS: 144 16:28:57 -471.874407 0.3013 BFGS: 145 16:28:57 -471.882768 0.2463 BFGS: 146 16:28:57 -471.890679 0.3219 BFGS: 147 16:28:57 -471.901557 0.3467 BFGS: 148 16:28:57 -471.910193 0.2847 BFGS: 149 16:28:58 -471.916374 0.1526 BFGS: 150 16:28:58 -471.918683 0.0840 BFGS: 151 16:28:58 -471.919292 0.0490 BFGS: 152 16:28:58 -471.919559 0.0171 BFGS: 153 16:28:58 -471.919602 0.0064 BFGS: 154 16:28:58 -471.919605 0.0009 BFGS: 155 16:28:58 -471.919606 0.0002 BFGS: 156 16:28:58 -471.919606 0.0001 BFGS: 157 16:28:58 -471.919606 0.0000 BFGS: 158 16:28:58 -471.919606 0.0000 BFGS: 159 16:28:58 -471.919606 0.0000 BFGS: 160 16:28:58 -471.919606 0.0000 BFGS: 161 16:28:59 -471.919606 0.0000 BFGS: 162 16:28:59 -471.919606 0.0000 BFGS: 163 16:28:59 -471.919606 0.0000 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