element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_oI20_74_e_eg_a Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1015', '1.4095854', '1.0039792', '0.50154772', '0.038821765', '0.98017833'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.25 0.50154772] [0. 0.25 0.03882177] [0.25 0.98017833 0.25 ] [0. 0. 0. ]] spacegroup = 74 cell = [[5.1015, 0, 0], [0, 7.191, 0], [0, 0, 5.1218]] ========================================= Step Time Energy fmax BFGS: 0 10:48:56 -178.857247 7.7936 BFGS: 1 10:48:56 -180.192031 7.6130 BFGS: 2 10:48:56 -181.446769 7.4193 BFGS: 3 10:48:56 -182.637045 7.2101 BFGS: 4 10:48:56 -183.769448 6.9842 BFGS: 5 10:48:56 -184.847677 6.7408 BFGS: 6 10:48:56 -185.873615 6.4792 BFGS: 7 10:48:56 -186.847972 6.1987 BFGS: 8 10:48:56 -187.771232 5.9068 BFGS: 9 10:48:56 -188.642721 5.5924 BFGS: 10 10:48:56 -189.461222 5.2543 BFGS: 11 10:48:56 -190.226112 4.8965 BFGS: 12 10:48:56 -190.933409 4.5084 BFGS: 13 10:48:57 -191.581916 4.1145 BFGS: 14 10:48:57 -192.166091 3.6778 BFGS: 15 10:48:57 -192.688649 3.2226 BFGS: 16 10:48:57 -193.142418 2.7306 BFGS: 17 10:48:57 -193.522869 2.2179 BFGS: 18 10:48:57 -193.828110 1.6766 BFGS: 19 10:48:57 -194.054387 1.1197 BFGS: 20 10:48:57 -194.198809 0.5406 BFGS: 21 10:48:57 -194.263083 0.2721 BFGS: 22 10:48:57 -194.278797 0.2756 BFGS: 23 10:48:57 -194.387799 0.8761 BFGS: 24 10:48:57 -194.462036 1.5092 BFGS: 25 10:48:57 -194.604179 2.2806 BFGS: 26 10:48:57 -195.042230 3.1474 BFGS: 27 10:48:57 -195.910822 3.9901 BFGS: 28 10:48:57 -197.241795 4.6965 BFGS: 29 10:48:57 -198.754892 5.1325 BFGS: 30 10:48:57 -200.416225 5.3511 BFGS: 31 10:48:57 -202.221395 5.3961 BFGS: 32 10:48:57 -204.178258 5.2967 BFGS: 33 10:48:57 -206.327295 5.0931 BFGS: 34 10:48:57 -208.506416 4.8752 BFGS: 35 10:48:57 -210.621435 4.7162 BFGS: 36 10:48:57 -212.695450 5.2382 BFGS: 37 10:48:57 -214.790540 5.8816 BFGS: 38 10:48:57 -216.961059 6.4972 BFGS: 39 10:48:57 -219.266201 7.1160 BFGS: 40 10:48:57 -221.747216 7.7020 BFGS: 41 10:48:57 -224.475501 8.2808 BFGS: 42 10:48:57 -227.527803 8.8462 BFGS: 43 10:48:57 -230.957309 9.3660 BFGS: 44 10:48:57 -234.843078 10.0689 BFGS: 45 10:48:58 -239.275921 10.7893 BFGS: 46 10:48:58 -244.321623 11.4901 BFGS: 47 10:48:58 -249.774248 11.6066 BFGS: 48 10:48:58 -254.699213 10.5609 BFGS: 49 10:48:58 -256.895428 9.1534 BFGS: 50 10:48:58 -258.161427 8.6157 BFGS: 51 10:48:58 -259.289333 8.2940 BFGS: 52 10:48:58 -260.372055 8.1089 BFGS: 53 10:48:58 -261.421071 7.9330 BFGS: 54 10:48:58 -262.445852 7.8153 BFGS: 55 10:48:58 -263.444202 7.7560 BFGS: 56 10:48:58 -264.419214 7.7556 BFGS: 57 10:48:58 -265.370523 7.7294 BFGS: 58 10:48:59 -266.301788 7.7202 BFGS: 59 10:48:59 -267.210150 7.6550 BFGS: 60 10:48:59 -268.098989 7.6281 BFGS: 61 10:48:59 -268.966797 7.5674 BFGS: 62 10:48:59 -269.816184 7.5259 BFGS: 63 10:48:59 -270.645785 7.4558 BFGS: 64 10:48:59 -271.457520 7.3992 BFGS: 65 10:48:59 -272.250731 7.3258 BFGS: 66 10:48:59 -273.026593 7.2578 BFGS: 67 10:49:00 -273.785015 7.1791 BFGS: 68 10:49:00 -274.526302 7.1085 BFGS: 69 10:49:00 -275.250723 7.0237 BFGS: 70 10:49:00 -275.958983 6.9405 BFGS: 71 10:49:00 -276.650957 6.8489 BFGS: 72 10:49:00 -277.327644 6.7563 BFGS: 73 10:49:00 -277.987150 6.6623 BFGS: 74 10:49:00 -278.631506 6.5667 BFGS: 75 10:49:00 -279.260514 6.4683 BFGS: 76 10:49:00 -279.874647 6.3686 BFGS: 77 10:49:00 -280.473986 6.2660 BFGS: 78 10:49:01 -281.058854 6.1656 BFGS: 79 10:49:01 -281.629772 6.0510 BFGS: 80 10:49:01 -282.185837 5.9454 BFGS: 81 10:49:01 -282.727987 5.8466 BFGS: 82 10:49:01 -283.257539 5.7373 BFGS: 83 10:49:01 -283.773379 5.6221 BFGS: 84 10:49:01 -284.276185 5.5106 BFGS: 85 10:49:01 -284.765885 5.3934 BFGS: 86 10:49:02 -285.242992 5.2820 BFGS: 87 10:49:02 -285.707461 5.1634 BFGS: 88 10:49:02 -286.160163 5.0497 BFGS: 89 10:49:02 -286.600461 4.9304 BFGS: 90 10:49:02 -287.029470 4.8166 BFGS: 91 10:49:02 -287.446734 4.6968 BFGS: 92 10:49:02 -287.853079 4.5836 BFGS: 93 10:49:03 -288.248158 4.4633 BFGS: 94 10:49:03 -288.632888 4.3504 BFGS: 95 10:49:03 -289.006721 4.2295 BFGS: 96 10:49:03 -289.370613 4.1169 BFGS: 97 10:49:03 -289.723914 3.9959 BFGS: 98 10:49:04 -290.067598 3.8833 BFGS: 99 10:49:04 -290.401178 3.7620 BFGS: 100 10:49:04 -290.725397 3.6401 BFGS: 101 10:49:04 -291.039318 3.5249 BFGS: 102 10:49:04 -291.343987 3.4134 BFGS: 103 10:49:04 -291.639227 3.3058 BFGS: 104 10:49:05 -291.925483 3.1894 BFGS: 105 10:49:05 -292.202111 3.0718 BFGS: 106 10:49:05 -292.469051 2.9546 BFGS: 107 10:49:05 -292.726210 2.8361 BFGS: 108 10:49:05 -292.973975 2.7161 BFGS: 109 10:49:05 -293.211699 2.5979 BFGS: 110 10:49:06 -293.439262 2.4780 BFGS: 111 10:49:06 -293.656407 2.3564 BFGS: 112 10:49:06 -293.862849 2.2327 BFGS: 113 10:49:06 -294.058256 2.1067 BFGS: 114 10:49:06 -294.242345 1.9794 BFGS: 115 10:49:06 -294.414887 1.8405 BFGS: 116 10:49:07 -294.575174 1.7096 BFGS: 117 10:49:07 -294.723843 1.5760 BFGS: 118 10:49:07 -294.859370 1.4381 BFGS: 119 10:49:07 -294.981285 1.2939 BFGS: 120 10:49:07 -295.088742 1.1446 BFGS: 121 10:49:08 -295.180993 1.0394 BFGS: 122 10:49:08 -295.257124 0.9298 BFGS: 123 10:49:08 -295.316127 0.7976 BFGS: 124 10:49:08 -295.356666 0.6309 BFGS: 125 10:49:08 -295.376576 0.4195 BFGS: 126 10:49:09 -295.379843 0.3176 BFGS: 127 10:49:09 -295.382090 0.1914 BFGS: 128 10:49:09 -295.383715 0.1627 BFGS: 129 10:49:09 -295.384101 0.0964 BFGS: 130 10:49:10 -295.384225 0.0948 BFGS: 131 10:49:10 -295.384275 0.0692 BFGS: 132 10:49:10 -295.384315 0.0236 BFGS: 133 10:49:10 -295.384327 0.0100 BFGS: 134 10:49:10 -295.384329 0.0078 BFGS: 135 10:49:10 -295.384330 0.0082 BFGS: 136 10:49:10 -295.384332 0.0067 BFGS: 137 10:49:10 -295.384333 0.0040 BFGS: 138 10:49:11 -295.384334 0.0030 BFGS: 139 10:49:11 -295.384334 0.0013 BFGS: 140 10:49:11 -295.384334 0.0005 BFGS: 141 10:49:11 -295.384334 0.0001 BFGS: 142 10:49:11 -295.384334 0.0000 BFGS: 143 10:49:11 -295.384334 0.0000 BFGS: 144 10:49:11 -295.384334 0.0000 BFGS: 145 10:49:12 -295.384334 0.0000 BFGS: 146 10:49:12 -295.384334 0.0000 Minimization converged after 146 steps. Maximum force component: 1.574295633364806e-09 eV/Angstrom Maximum stress component: 1.7604220268165838e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[1.13827416e-34 2.50000000e-01 5.99036971e-01] [0.00000000e+00 7.50000000e-01 4.00963029e-01] [5.00000000e-01 7.50000000e-01 9.90369714e-02] [5.00000000e-01 2.50000000e-01 9.00963029e-01] [0.00000000e+00 2.50000000e-01 2.07960620e-01] [0.00000000e+00 7.50000000e-01 7.92039380e-01] [5.00000000e-01 7.50000000e-01 7.07960620e-01] [5.00000000e-01 2.50000000e-01 2.92039380e-01] [2.50000000e-01 1.19147554e-01 2.50000000e-01] [7.50000000e-01 3.80852446e-01 2.50000000e-01] [7.50000000e-01 6.19147554e-01 7.50000000e-01] [2.50000000e-01 8.80852446e-01 7.50000000e-01] [7.50000000e-01 8.80852446e-01 7.50000000e-01] [2.50000000e-01 6.19147554e-01 7.50000000e-01] [2.50000000e-01 3.80852446e-01 2.50000000e-01] [7.50000000e-01 1.19147554e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.02438947e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.418684728473674, -4.3336454563747e-36, 0.0], [1.5277800066075818e-36, 5.07608524414931, 0.0], [0.0, 0.0, 5.66560868896907]]) forces = [[ 0.00000000e+00 0.00000000e+00 1.57429563e-09] [ 0.00000000e+00 0.00000000e+00 -1.57429563e-09] [ 0.00000000e+00 0.00000000e+00 1.57429563e-09] [ 0.00000000e+00 0.00000000e+00 -1.57429563e-09] [ 0.00000000e+00 0.00000000e+00 -1.14220833e-09] [ 4.21822072e-66 1.40151382e-29 1.14220833e-09] [-3.61561776e-66 -1.20129756e-29 -1.14220833e-09] [ 0.00000000e+00 0.00000000e+00 1.14220833e-09] [ 3.48572763e-30 -3.49863536e-11 -3.91070505e-30] [-6.97145527e-30 3.49863536e-11 0.00000000e+00] [-8.71431909e-30 -3.49863536e-11 -1.67601645e-30] [ 6.97145527e-30 3.49863536e-11 1.67601645e-30] [ 1.43786265e-29 3.49863536e-11 0.00000000e+00] [-1.39429105e-29 -3.49863536e-11 6.70406580e-30] [-3.48572763e-30 3.49863536e-11 0.00000000e+00] [ 5.22859145e-30 -3.49863536e-11 1.11734430e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.62530076e-11 5.21618351e-11 1.76042203e-10 0.00000000e+00 0.00000000e+00 4.06589840e-47] energy per atom = -14.769216703063822 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0