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 11:30:22 -244.402235 10.7774 BFGS: 1 11:30:22 -249.397519 10.5723 BFGS: 2 11:30:22 -253.139059 10.2689 BFGS: 3 11:30:22 -255.741668 9.9989 BFGS: 4 11:30:23 -257.732252 9.8028 BFGS: 5 11:30:23 -259.446795 9.6645 BFGS: 6 11:30:23 -261.034812 9.5602 BFGS: 7 11:30:23 -262.560920 9.4788 BFGS: 8 11:30:23 -264.054803 9.4140 BFGS: 9 11:30:24 -265.529673 9.3560 BFGS: 10 11:30:24 -266.992396 9.3052 BFGS: 11 11:30:24 -268.446461 9.2602 BFGS: 12 11:30:25 -269.893533 9.2166 BFGS: 13 11:30:25 -271.334275 9.1751 BFGS: 14 11:30:25 -272.768149 9.1372 BFGS: 15 11:30:25 -274.193690 9.0979 BFGS: 16 11:30:25 -275.610748 9.0591 BFGS: 17 11:30:25 -277.018947 9.0191 BFGS: 18 11:30:25 -278.416747 8.9788 BFGS: 19 11:30:25 -279.803496 8.9376 BFGS: 20 11:30:25 -281.178865 8.8976 BFGS: 21 11:30:25 -282.542928 8.8550 BFGS: 22 11:30:25 -283.895698 8.8102 BFGS: 23 11:30:25 -285.237317 8.7650 BFGS: 24 11:30:25 -286.568145 8.7197 BFGS: 25 11:30:25 -287.888418 8.6705 BFGS: 26 11:30:25 -289.199072 8.6198 BFGS: 27 11:30:25 -290.500781 8.5691 BFGS: 28 11:30:25 -291.794088 8.5161 BFGS: 29 11:30:25 -293.080128 8.4609 BFGS: 30 11:30:25 -294.359127 8.4108 BFGS: 31 11:30:25 -295.630045 8.3525 BFGS: 32 11:30:25 -296.893858 8.2922 BFGS: 33 11:30:26 -298.150951 8.2310 BFGS: 34 11:30:26 -299.401650 8.1671 BFGS: 35 11:30:26 -300.646416 8.1031 BFGS: 36 11:30:26 -301.883906 8.0354 BFGS: 37 11:30:26 -303.113801 7.9726 BFGS: 38 11:30:26 -304.335097 7.9038 BFGS: 39 11:30:26 -305.547075 7.8305 BFGS: 40 11:30:26 -306.749660 7.7552 BFGS: 41 11:30:27 -307.942178 7.6787 BFGS: 42 11:30:27 -309.123832 7.5990 BFGS: 43 11:30:27 -310.293561 7.5167 BFGS: 44 11:30:27 -311.450441 7.4375 BFGS: 45 11:30:28 -312.593063 7.3502 BFGS: 46 11:30:28 -313.721665 7.2597 BFGS: 47 11:30:28 -314.834807 7.1679 BFGS: 48 11:30:29 -315.931399 7.0734 BFGS: 49 11:30:29 -317.010799 6.9761 BFGS: 50 11:30:30 -318.072834 6.8730 BFGS: 51 11:30:30 -319.116579 6.7691 BFGS: 52 11:30:30 -320.141110 6.6567 BFGS: 53 11:30:31 -321.146190 6.5417 BFGS: 54 11:30:31 -322.130897 6.4203 BFGS: 55 11:30:31 -323.095195 6.2958 BFGS: 56 11:30:31 -324.038785 6.1675 BFGS: 57 11:30:32 -324.961196 6.0338 BFGS: 58 11:30:32 -325.861858 5.8936 BFGS: 59 11:30:32 -326.740787 5.7487 BFGS: 60 11:30:32 -327.598063 5.6027 BFGS: 61 11:30:32 -328.433029 5.4489 BFGS: 62 11:30:32 -329.245799 5.2889 BFGS: 63 11:30:32 -330.036034 5.1240 BFGS: 64 11:30:32 -330.803734 4.9564 BFGS: 65 11:30:32 -331.548904 4.7828 BFGS: 66 11:30:32 -332.271852 4.6049 BFGS: 67 11:30:33 -332.972324 4.4218 BFGS: 68 11:30:33 -333.650186 4.2329 BFGS: 69 11:30:33 -334.305121 4.0390 BFGS: 70 11:30:34 -334.935588 3.8408 BFGS: 71 11:30:34 -335.539452 3.7445 BFGS: 72 11:30:34 -336.116303 3.6838 BFGS: 73 11:30:34 -336.666609 3.6230 BFGS: 74 11:30:35 -337.190842 3.5588 BFGS: 75 11:30:35 -337.688805 3.4955 BFGS: 76 11:30:36 -338.160690 3.4292 BFGS: 77 11:30:36 -338.606646 3.3624 BFGS: 78 11:30:36 -339.026781 3.2927 BFGS: 79 11:30:36 -339.421392 3.2228 BFGS: 80 11:30:37 -339.790470 3.1490 BFGS: 81 11:30:37 -340.134078 3.0727 BFGS: 82 11:30:37 -340.452449 2.9931 BFGS: 83 11:30:37 -340.746162 2.9119 BFGS: 84 11:30:38 -341.015488 2.8238 BFGS: 85 11:30:38 -341.260892 2.7327 BFGS: 86 11:30:38 -341.483287 2.6345 BFGS: 87 11:30:39 -341.683311 2.5318 BFGS: 88 11:30:39 -341.861968 2.4204 BFGS: 89 11:30:39 -342.020789 2.3037 BFGS: 90 11:30:40 -342.161459 2.1775 BFGS: 91 11:30:40 -342.286146 2.0472 BFGS: 92 11:30:40 -342.397204 1.9060 BFGS: 93 11:30:40 -342.497158 1.7625 BFGS: 94 11:30:41 -342.588420 1.6090 BFGS: 95 11:30:41 -342.673712 1.7070 BFGS: 96 11:30:41 -342.755130 1.8135 BFGS: 97 11:30:42 -342.834877 1.9048 BFGS: 98 11:30:42 -342.914588 1.9736 BFGS: 99 11:30:43 -342.995264 2.0210 BFGS: 100 11:30:43 -343.077220 2.0530 BFGS: 101 11:30:43 -343.161035 2.0682 BFGS: 102 11:30:44 -343.246553 2.0659 BFGS: 103 11:30:44 -343.333601 2.0489 BFGS: 104 11:30:44 -343.421685 2.0177 BFGS: 105 11:30:45 -343.510478 1.9732 BFGS: 106 11:30:45 -343.599704 1.9159 BFGS: 107 11:30:45 -343.688587 1.8471 BFGS: 108 11:30:45 -343.776379 1.7705 BFGS: 109 11:30:46 -343.863183 1.6819 BFGS: 110 11:30:46 -343.948712 1.5771 BFGS: 111 11:30:47 -344.032045 1.4610 BFGS: 112 11:30:47 -344.113099 1.3325 BFGS: 113 11:30:47 -344.191141 1.1847 BFGS: 114 11:30:47 -344.265382 1.0219 BFGS: 115 11:30:47 -344.333931 0.8662 BFGS: 116 11:30:47 -344.391747 0.8658 BFGS: 117 11:30:48 -344.439379 0.8583 BFGS: 118 11:30:49 -344.477762 0.8531 BFGS: 119 11:30:49 -344.507726 0.8172 BFGS: 120 11:30:49 -344.531725 0.7355 BFGS: 121 11:30:50 -344.551617 0.6159 BFGS: 122 11:30:50 -344.582735 0.4895 BFGS: 123 11:30:51 -344.631025 0.3973 BFGS: 124 11:30:51 -344.688892 0.4569 BFGS: 125 11:30:52 -344.765015 0.8040 BFGS: 126 11:30:52 -344.842168 1.1345 BFGS: 127 11:30:52 -344.908909 1.3641 BFGS: 128 11:30:53 -344.971998 1.5323 BFGS: 129 11:30:53 -345.034537 1.6579 BFGS: 130 11:30:53 -345.097760 1.7525 BFGS: 131 11:30:53 -345.162541 1.8250 BFGS: 132 11:30:54 -345.228910 1.8779 BFGS: 133 11:30:54 -345.297025 1.9156 BFGS: 134 11:30:54 -345.367721 1.9414 BFGS: 135 11:30:55 -345.441247 1.9521 BFGS: 136 11:30:55 -345.517544 1.9518 BFGS: 137 11:30:56 -345.597461 1.9370 BFGS: 138 11:30:56 -345.680413 1.9097 BFGS: 139 11:30:57 -345.767317 1.8707 BFGS: 140 11:30:57 -345.858557 1.8161 BFGS: 141 11:30:58 -345.953950 1.7478 BFGS: 142 11:30:58 -346.053660 1.6639 BFGS: 143 11:30:58 -346.157542 1.5635 BFGS: 144 11:30:59 -346.266828 1.4425 BFGS: 145 11:31:00 -346.379983 1.3134 BFGS: 146 11:31:00 -346.494030 1.1893 BFGS: 147 11:31:01 -346.601786 1.0757 BFGS: 148 11:31:02 -346.703422 0.9432 BFGS: 149 11:31:02 -346.795510 0.7883 BFGS: 150 11:31:03 -346.881259 0.6081 BFGS: 151 11:31:03 -346.948880 0.4781 BFGS: 152 11:31:03 -347.010375 0.5850 BFGS: 153 11:31:04 -347.043430 0.5789 BFGS: 154 11:31:04 -347.065782 0.5338 BFGS: 155 11:31:04 -347.080041 0.3684 BFGS: 156 11:31:05 -347.096133 0.2531 BFGS: 157 11:31:05 -347.099308 0.1714 BFGS: 158 11:31:05 -347.103725 0.1380 BFGS: 159 11:31:05 -347.106478 0.1143 BFGS: 160 11:31:06 -347.107823 0.0832 BFGS: 161 11:31:06 -347.108260 0.0701 BFGS: 162 11:31:06 -347.108576 0.0563 BFGS: 163 11:31:06 -347.108870 0.0434 BFGS: 164 11:31:07 -347.109112 0.0423 BFGS: 165 11:31:07 -347.109275 0.0371 BFGS: 166 11:31:07 -347.109406 0.0338 BFGS: 167 11:31:08 -347.109566 0.0327 BFGS: 168 11:31:08 -347.109782 0.0330 BFGS: 169 11:31:08 -347.110021 0.0317 BFGS: 170 11:31:08 -347.110216 0.0324 BFGS: 171 11:31:08 -347.110320 0.0312 BFGS: 172 11:31:09 -347.110411 0.0288 BFGS: 173 11:31:09 -347.110451 0.0238 BFGS: 174 11:31:10 -347.110488 0.0181 BFGS: 175 11:31:10 -347.110521 0.0171 BFGS: 176 11:31:11 -347.110576 0.0165 BFGS: 177 11:31:11 -347.110641 0.0128 BFGS: 178 11:31:12 -347.110690 0.0074 BFGS: 179 11:31:12 -347.110706 0.0034 BFGS: 180 11:31:13 -347.110708 0.0012 BFGS: 181 11:31:13 -347.110708 0.0005 BFGS: 182 11:31:13 -347.110708 0.0001 BFGS: 183 11:31:14 -347.110708 0.0000 BFGS: 184 11:31:14 -347.110708 0.0000 BFGS: 185 11:31:14 -347.110708 0.0000 BFGS: 186 11:31:15 -347.110708 0.0000 BFGS: 187 11:31:15 -347.110708 0.0000 BFGS: 188 11:31:15 -347.110708 0.0000 BFGS: 189 11:31:15 -347.110708 0.0000 Minimization converged after 189 steps. Maximum force component: 7.879826885067948e-09 eV/Angstrom Maximum stress component: 1.4356489161900252e-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([[11.170569887728552, 1.1861146057635911e-17, -0.1787949451356054], [7.00831496178441e-18, 5.103097792628583, -2.0918151747622817e-17], [-6.408198340121423, -4.10376842233056e-17, 9.029325310147808]]) forces = [[-2.67162673e-09 -2.17453315e-09 1.32094321e-09] [ 2.67162673e-09 -2.17453315e-09 -1.32094321e-09] [-2.67162673e-09 -2.17453315e-09 1.32094321e-09] [ 2.67162673e-09 -2.17453315e-09 -1.32094321e-09] [ 2.67162673e-09 2.17453315e-09 -1.32094321e-09] [-2.67162673e-09 2.17453315e-09 1.32094321e-09] [ 2.67162673e-09 2.17453315e-09 -1.32094321e-09] [-2.67162673e-09 2.17453315e-09 1.32094321e-09] [ 3.99778981e-09 -7.87982689e-09 -1.34949463e-09] [-3.99778981e-09 -7.87982689e-09 1.34949463e-09] [ 3.99778981e-09 -7.87982689e-09 -1.34949463e-09] [-3.99778981e-09 -7.87982689e-09 1.34949463e-09] [-3.99778981e-09 7.87982689e-09 1.34949463e-09] [ 3.99778981e-09 7.87982689e-09 -1.34949463e-09] [-3.99778981e-09 7.87982689e-09 1.34949463e-09] [ 3.99778981e-09 7.87982689e-09 -1.34949463e-09] [-1.83708084e-09 -3.35081762e-09 -4.46139705e-09] [ 1.83708084e-09 -3.35081762e-09 4.46139705e-09] [-1.83708084e-09 -3.35081762e-09 -4.46139705e-09] [ 1.83708084e-09 -3.35081762e-09 4.46139705e-09] [ 1.83708084e-09 3.35081762e-09 4.46139705e-09] [-1.83708084e-09 3.35081762e-09 -4.46139705e-09] [ 1.83708084e-09 3.35081762e-09 4.46139705e-09] [-1.83708084e-09 3.35081762e-09 -4.46139705e-09] [ 4.26086440e-09 6.69818316e-09 3.23749561e-09] [-4.26086440e-09 6.69818316e-09 -3.23749561e-09] [ 4.26086440e-09 6.69818316e-09 3.23749561e-09] [-4.26086440e-09 6.69818316e-09 -3.23749561e-09] [-4.26086440e-09 -6.69818316e-09 -3.23749561e-09] [ 4.26086440e-09 -6.69818316e-09 3.23749561e-09] [-4.26086440e-09 -6.69818316e-09 -3.23749561e-09] [ 4.26086440e-09 -6.69818316e-09 3.23749561e-09]] stress = [ 3.89426983e-11 -1.43564892e-10 -1.38281290e-10 4.66105520e-26 -5.32787074e-11 1.78463852e-26] energy per atom = -10.847209634528575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0