element(s): ['Na', 'Si'] AFLOW prototype label: AB_mC32_15_2f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.085', '0.54047993', '0.97765825', '124.967', '0.25815826', '0.91157956', '0.35874177', '0.92799192', '0.15564958', '0.046848608', '0.87578096', '0.45613165', '0.18726658', '0.0091736831', '0.71245896', '0.35751028'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Si', 'Si'] representative atom coordinates = [[0.25815826 0.91157956 0.35874177] [0.42799192 0.65564958 0.04684861] [0.37578096 0.95613165 0.18726658] [0.50917368 0.21245896 0.35751028]] spacegroup = 15 cell = [[12.085, 0, 0], [0, 6.5317, 0], [-6.7712301818446, 0, 9.6821829576019]] ========================================= Step Time Energy fmax BFGS: 0 13:27:09 -244.402235 10.777380 BFGS: 1 13:27:09 -249.397519 10.572263 BFGS: 2 13:27:10 -253.139059 10.268907 BFGS: 3 13:27:10 -255.741668 9.998911 BFGS: 4 13:27:11 -257.732252 9.802804 BFGS: 5 13:27:11 -259.446795 9.664534 BFGS: 6 13:27:11 -261.034812 9.560248 BFGS: 7 13:27:11 -262.560920 9.478792 BFGS: 8 13:27:12 -264.054803 9.414048 BFGS: 9 13:27:12 -265.529673 9.355962 BFGS: 10 13:27:12 -266.992396 9.305220 BFGS: 11 13:27:12 -268.446461 9.260168 BFGS: 12 13:27:12 -269.893533 9.216639 BFGS: 13 13:27:13 -271.334275 9.175132 BFGS: 14 13:27:13 -272.768149 9.137175 BFGS: 15 13:27:13 -274.193690 9.097919 BFGS: 16 13:27:13 -275.610748 9.059106 BFGS: 17 13:27:14 -277.018947 9.019148 BFGS: 18 13:27:14 -278.416747 8.978775 BFGS: 19 13:27:14 -279.803496 8.937563 BFGS: 20 13:27:14 -281.178865 8.897612 BFGS: 21 13:27:15 -282.542928 8.854958 BFGS: 22 13:27:15 -283.895698 8.810235 BFGS: 23 13:27:16 -285.237317 8.764950 BFGS: 24 13:27:16 -286.568145 8.719673 BFGS: 25 13:27:17 -287.888418 8.670506 BFGS: 26 13:27:17 -289.199072 8.619810 BFGS: 27 13:27:17 -290.500781 8.569149 BFGS: 28 13:27:18 -291.794088 8.516136 BFGS: 29 13:27:18 -293.080128 8.460911 BFGS: 30 13:27:19 -294.359127 8.410787 BFGS: 31 13:27:19 -295.630045 8.352459 BFGS: 32 13:27:19 -296.893858 8.292157 BFGS: 33 13:27:20 -298.150951 8.230960 BFGS: 34 13:27:20 -299.401650 8.167085 BFGS: 35 13:27:20 -300.646416 8.103112 BFGS: 36 13:27:21 -301.883906 8.035373 BFGS: 37 13:27:21 -303.113801 7.972581 BFGS: 38 13:27:21 -304.335097 7.903848 BFGS: 39 13:27:22 -305.547075 7.830484 BFGS: 40 13:27:22 -306.749660 7.755183 BFGS: 41 13:27:22 -307.942178 7.678739 BFGS: 42 13:27:22 -309.123832 7.599047 BFGS: 43 13:27:23 -310.293561 7.516656 BFGS: 44 13:27:23 -311.450441 7.437536 BFGS: 45 13:27:23 -312.593063 7.350156 BFGS: 46 13:27:23 -313.721665 7.259714 BFGS: 47 13:27:23 -314.834807 7.167929 BFGS: 48 13:27:23 -315.931399 7.073373 BFGS: 49 13:27:23 -317.010799 6.976084 BFGS: 50 13:27:23 -318.072834 6.873020 BFGS: 51 13:27:23 -319.116579 6.769133 BFGS: 52 13:27:23 -320.141110 6.656715 BFGS: 53 13:27:23 -321.146190 6.541681 BFGS: 54 13:27:24 -322.130897 6.420344 BFGS: 55 13:27:24 -323.095195 6.295767 BFGS: 56 13:27:24 -324.038785 6.167530 BFGS: 57 13:27:24 -324.961196 6.033823 BFGS: 58 13:27:24 -325.861858 5.893635 BFGS: 59 13:27:24 -326.740787 5.748711 BFGS: 60 13:27:24 -327.598063 5.602686 BFGS: 61 13:27:25 -328.433029 5.448949 BFGS: 62 13:27:25 -329.245799 5.288879 BFGS: 63 13:27:25 -330.036034 5.124013 BFGS: 64 13:27:25 -330.803734 4.956436 BFGS: 65 13:27:26 -331.548904 4.782811 BFGS: 66 13:27:26 -332.271852 4.604902 BFGS: 67 13:27:26 -332.972324 4.421807 BFGS: 68 13:27:26 -333.650186 4.232943 BFGS: 69 13:27:26 -334.305121 4.039018 BFGS: 70 13:27:26 -334.935588 3.840812 BFGS: 71 13:27:26 -335.539452 3.744542 BFGS: 72 13:27:26 -336.116303 3.683765 BFGS: 73 13:27:26 -336.666609 3.622955 BFGS: 74 13:27:27 -337.190842 3.558794 BFGS: 75 13:27:27 -337.688805 3.495532 BFGS: 76 13:27:27 -338.160690 3.429216 BFGS: 77 13:27:27 -338.606646 3.362382 BFGS: 78 13:27:27 -339.026781 3.292709 BFGS: 79 13:27:28 -339.421392 3.222817 BFGS: 80 13:27:28 -339.790470 3.149044 BFGS: 81 13:27:28 -340.134078 3.072711 BFGS: 82 13:27:28 -340.452449 2.993150 BFGS: 83 13:27:28 -340.746162 2.911851 BFGS: 84 13:27:28 -341.015488 2.823808 BFGS: 85 13:27:28 -341.260892 2.732665 BFGS: 86 13:27:28 -341.483287 2.634476 BFGS: 87 13:27:28 -341.683311 2.531771 BFGS: 88 13:27:28 -341.861968 2.420406 BFGS: 89 13:27:28 -342.020789 2.303737 BFGS: 90 13:27:28 -342.161459 2.177491 BFGS: 91 13:27:28 -342.286146 2.047166 BFGS: 92 13:27:28 -342.397204 1.906046 BFGS: 93 13:27:28 -342.497158 1.762464 BFGS: 94 13:27:28 -342.588420 1.608961 BFGS: 95 13:27:28 -342.673712 1.707021 BFGS: 96 13:27:28 -342.755130 1.813496 BFGS: 97 13:27:28 -342.834877 1.904836 BFGS: 98 13:27:28 -342.914588 1.973578 BFGS: 99 13:27:28 -342.995264 2.021038 BFGS: 100 13:27:28 -343.077220 2.053006 BFGS: 101 13:27:29 -343.161035 2.068150 BFGS: 102 13:27:29 -343.246553 2.065934 BFGS: 103 13:27:29 -343.333601 2.048937 BFGS: 104 13:27:30 -343.421685 2.017692 BFGS: 105 13:27:30 -343.510478 1.973190 BFGS: 106 13:27:30 -343.599704 1.915912 BFGS: 107 13:27:31 -343.688587 1.847057 BFGS: 108 13:27:31 -343.776379 1.770462 BFGS: 109 13:27:31 -343.863183 1.681855 BFGS: 110 13:27:32 -343.948712 1.577107 BFGS: 111 13:27:32 -344.032045 1.460960 BFGS: 112 13:27:32 -344.113099 1.332536 BFGS: 113 13:27:33 -344.191141 1.184749 BFGS: 114 13:27:33 -344.265382 1.021881 BFGS: 115 13:27:33 -344.333931 0.866150 BFGS: 116 13:27:33 -344.391747 0.865793 BFGS: 117 13:27:33 -344.439379 0.858271 BFGS: 118 13:27:33 -344.477762 0.853099 BFGS: 119 13:27:33 -344.507726 0.817188 BFGS: 120 13:27:33 -344.531725 0.735476 BFGS: 121 13:27:33 -344.551617 0.615871 BFGS: 122 13:27:33 -344.582735 0.489503 BFGS: 123 13:27:33 -344.631025 0.397260 BFGS: 124 13:27:33 -344.688892 0.456882 BFGS: 125 13:27:33 -344.765015 0.804013 BFGS: 126 13:27:33 -344.842168 1.134470 BFGS: 127 13:27:33 -344.908909 1.364123 BFGS: 128 13:27:33 -344.971998 1.532292 BFGS: 129 13:27:33 -345.034537 1.657867 BFGS: 130 13:27:34 -345.097760 1.752456 BFGS: 131 13:27:34 -345.162541 1.825018 BFGS: 132 13:27:34 -345.228910 1.877948 BFGS: 133 13:27:34 -345.297025 1.915643 BFGS: 134 13:27:34 -345.367721 1.941440 BFGS: 135 13:27:34 -345.441247 1.952084 BFGS: 136 13:27:34 -345.517544 1.951769 BFGS: 137 13:27:34 -345.597461 1.937005 BFGS: 138 13:27:34 -345.680413 1.909686 BFGS: 139 13:27:34 -345.767317 1.870695 BFGS: 140 13:27:34 -345.858557 1.816065 BFGS: 141 13:27:35 -345.953950 1.747849 BFGS: 142 13:27:35 -346.053660 1.663890 BFGS: 143 13:27:35 -346.157542 1.563464 BFGS: 144 13:27:35 -346.266828 1.442461 BFGS: 145 13:27:35 -346.379983 1.313426 BFGS: 146 13:27:36 -346.494030 1.189299 BFGS: 147 13:27:36 -346.601786 1.075730 BFGS: 148 13:27:36 -346.703422 0.943189 BFGS: 149 13:27:37 -346.795510 0.788292 BFGS: 150 13:27:37 -346.881259 0.608053 BFGS: 151 13:27:37 -346.948880 0.478146 BFGS: 152 13:27:37 -347.010375 0.585028 BFGS: 153 13:27:38 -347.043430 0.578911 BFGS: 154 13:27:38 -347.065782 0.533829 BFGS: 155 13:27:38 -347.080041 0.368448 BFGS: 156 13:27:38 -347.096133 0.253104 BFGS: 157 13:27:39 -347.099308 0.171366 BFGS: 158 13:27:39 -347.103725 0.137953 BFGS: 159 13:27:39 -347.106478 0.114328 BFGS: 160 13:27:39 -347.107823 0.083213 BFGS: 161 13:27:39 -347.108260 0.070150 BFGS: 162 13:27:39 -347.108576 0.056297 BFGS: 163 13:27:39 -347.108870 0.043378 BFGS: 164 13:27:39 -347.109112 0.042328 BFGS: 165 13:27:39 -347.109275 0.037134 BFGS: 166 13:27:39 -347.109406 0.033783 BFGS: 167 13:27:39 -347.109566 0.032710 BFGS: 168 13:27:39 -347.109782 0.033002 BFGS: 169 13:27:39 -347.110021 0.031738 BFGS: 170 13:27:39 -347.110216 0.032422 BFGS: 171 13:27:39 -347.110320 0.031154 BFGS: 172 13:27:39 -347.110411 0.028778 BFGS: 173 13:27:39 -347.110451 0.023816 BFGS: 174 13:27:40 -347.110488 0.018134 BFGS: 175 13:27:40 -347.110521 0.017129 BFGS: 176 13:27:40 -347.110576 0.016518 BFGS: 177 13:27:40 -347.110641 0.012766 BFGS: 178 13:27:40 -347.110690 0.007443 BFGS: 179 13:27:40 -347.110706 0.003396 BFGS: 180 13:27:40 -347.110708 0.001220 BFGS: 181 13:27:40 -347.110708 0.000456 BFGS: 182 13:27:40 -347.110708 0.000120 BFGS: 183 13:27:40 -347.110708 0.000024 BFGS: 184 13:27:40 -347.110708 0.000004 BFGS: 185 13:27:40 -347.110708 0.000001 BFGS: 186 13:27:40 -347.110708 0.000000 BFGS: 187 13:27:40 -347.110708 0.000000 BFGS: 188 13:27:40 -347.110708 0.000000 BFGS: 189 13:27:40 -347.110708 0.000000 Minimization converged after 189 steps. Maximum force component: 7.879767086034346e-09 eV/Angstrom Maximum stress component: 1.4356416640581321e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23077566 0.86394344 0.33032488] [0.76922434 0.86394344 0.16967512] [0.73077566 0.36394344 0.33032488] [0.26922434 0.36394344 0.16967512] [0.76922434 0.13605656 0.66967512] [0.23077566 0.13605656 0.83032488] [0.26922434 0.63605656 0.66967512] [0.73077566 0.63605656 0.83032488] [0.40213353 0.66159487 0.01535971] [0.59786647 0.66159487 0.48464029] [0.90213353 0.16159487 0.01535971] [0.09786647 0.16159487 0.48464029] [0.59786647 0.33840513 0.98464029] [0.40213353 0.33840513 0.51535971] [0.09786647 0.83840513 0.98464029] [0.90213353 0.83840513 0.51535971] [0.38500798 0.87087232 0.21817146] [0.61499202 0.87087232 0.28182854] [0.88500798 0.37087232 0.21817146] [0.11499202 0.37087232 0.28182854] [0.61499202 0.12912768 0.78182854] [0.38500798 0.12912768 0.71817146] [0.11499202 0.62912768 0.78182854] [0.88500798 0.62912768 0.71817146] [0.53960594 0.16425953 0.37385113] [0.46039406 0.16425953 0.12614887] [0.03960594 0.66425953 0.37385113] [0.96039406 0.66425953 0.12614887] [0.46039406 0.83574047 0.62614887] [0.53960594 0.83574047 0.87385113] [0.96039406 0.33574047 0.62614887] [0.03960594 0.33574047 0.87385113]] cellpar = Cell([[11.170569887728565, 5.44552142990456e-18, -0.17879494513483182], [3.592951130020339e-18, 5.103097792628583, -3.4152437597037826e-17], [-6.408198340122045, -5.872459324602938e-17, 9.029325310147366]]) forces = [[-2.67159548e-09 -2.17451270e-09 1.32098616e-09] [ 2.67159548e-09 -2.17451270e-09 -1.32098616e-09] [-2.67159548e-09 -2.17451270e-09 1.32098616e-09] [ 2.67159548e-09 -2.17451270e-09 -1.32098616e-09] [ 2.67159548e-09 2.17451270e-09 -1.32098616e-09] [-2.67159548e-09 2.17451270e-09 1.32098616e-09] [ 2.67159548e-09 2.17451270e-09 -1.32098616e-09] [-2.67159548e-09 2.17451270e-09 1.32098616e-09] [ 3.99768324e-09 -7.87976709e-09 -1.34953322e-09] [-3.99768324e-09 -7.87976709e-09 1.34953322e-09] [ 3.99768324e-09 -7.87976709e-09 -1.34953322e-09] [-3.99768324e-09 -7.87976709e-09 1.34953322e-09] [-3.99768324e-09 7.87976709e-09 1.34953322e-09] [ 3.99768324e-09 7.87976709e-09 -1.34953322e-09] [-3.99768324e-09 7.87976709e-09 1.34953322e-09] [ 3.99768324e-09 7.87976709e-09 -1.34953322e-09] [-1.83718930e-09 -3.35081428e-09 -4.46146933e-09] [ 1.83718930e-09 -3.35081428e-09 4.46146933e-09] [-1.83718930e-09 -3.35081428e-09 -4.46146933e-09] [ 1.83718930e-09 -3.35081428e-09 4.46146933e-09] [ 1.83718930e-09 3.35081428e-09 4.46146933e-09] [-1.83718930e-09 3.35081428e-09 -4.46146933e-09] [ 1.83718930e-09 3.35081428e-09 4.46146933e-09] [-1.83718930e-09 3.35081428e-09 -4.46146933e-09] [ 4.26090000e-09 6.69816609e-09 3.23751941e-09] [-4.26090000e-09 6.69816609e-09 -3.23751941e-09] [ 4.26090000e-09 6.69816609e-09 3.23751941e-09] [-4.26090000e-09 6.69816609e-09 -3.23751941e-09] [-4.26090000e-09 -6.69816609e-09 -3.23751941e-09] [ 4.26090000e-09 -6.69816609e-09 3.23751941e-09] [-4.26090000e-09 -6.69816609e-09 -3.23751941e-09] [ 4.26090000e-09 -6.69816609e-09 3.23751941e-09]] stress = [ 3.89419728e-11 -1.43564166e-10 -1.38279462e-10 1.09366375e-29 -5.32784663e-11 -5.33576574e-29] energy per atom = -10.847209634528578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0