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 16:32:38 -178.857247 7.793640 BFGS: 1 16:32:38 -180.192031 7.613003 BFGS: 2 16:32:39 -181.446769 7.419347 BFGS: 3 16:32:39 -182.637045 7.210133 BFGS: 4 16:32:39 -183.769448 6.984222 BFGS: 5 16:32:39 -184.847677 6.740829 BFGS: 6 16:32:39 -185.873615 6.479235 BFGS: 7 16:32:39 -186.847972 6.198698 BFGS: 8 16:32:39 -187.771232 5.906787 BFGS: 9 16:32:39 -188.642721 5.592423 BFGS: 10 16:32:39 -189.461222 5.254349 BFGS: 11 16:32:39 -190.226112 4.896539 BFGS: 12 16:32:39 -190.933409 4.508373 BFGS: 13 16:32:39 -191.581916 4.114450 BFGS: 14 16:32:39 -192.166091 3.677812 BFGS: 15 16:32:39 -192.688649 3.222579 BFGS: 16 16:32:39 -193.142418 2.730559 BFGS: 17 16:32:39 -193.522869 2.217896 BFGS: 18 16:32:39 -193.828110 1.676572 BFGS: 19 16:32:39 -194.054387 1.119695 BFGS: 20 16:32:39 -194.198809 0.540590 BFGS: 21 16:32:39 -194.263083 0.272143 BFGS: 22 16:32:39 -194.278797 0.275591 BFGS: 23 16:32:39 -194.387799 0.876064 BFGS: 24 16:32:39 -194.462036 1.509196 BFGS: 25 16:32:39 -194.604179 2.280585 BFGS: 26 16:32:39 -195.042230 3.147365 BFGS: 27 16:32:39 -195.910822 3.990105 BFGS: 28 16:32:39 -197.241795 4.696522 BFGS: 29 16:32:39 -198.754892 5.132490 BFGS: 30 16:32:40 -200.416225 5.351120 BFGS: 31 16:32:40 -202.221395 5.396079 BFGS: 32 16:32:40 -204.178258 5.296707 BFGS: 33 16:32:40 -206.327295 5.093051 BFGS: 34 16:32:40 -208.506416 4.875190 BFGS: 35 16:32:40 -210.621435 4.716215 BFGS: 36 16:32:40 -212.695450 5.238218 BFGS: 37 16:32:40 -214.790540 5.881645 BFGS: 38 16:32:40 -216.961059 6.497226 BFGS: 39 16:32:40 -219.266201 7.115976 BFGS: 40 16:32:40 -221.747216 7.701988 BFGS: 41 16:32:40 -224.475501 8.280772 BFGS: 42 16:32:40 -227.527803 8.846194 BFGS: 43 16:32:40 -230.957309 9.366012 BFGS: 44 16:32:40 -234.843078 10.068905 BFGS: 45 16:32:40 -239.275921 10.789339 BFGS: 46 16:32:40 -244.321623 11.490148 BFGS: 47 16:32:40 -249.774248 11.606564 BFGS: 48 16:32:40 -254.699213 10.560900 BFGS: 49 16:32:40 -256.895428 9.153392 BFGS: 50 16:32:40 -258.161427 8.615717 BFGS: 51 16:32:41 -259.289333 8.294041 BFGS: 52 16:32:41 -260.372055 8.108944 BFGS: 53 16:32:41 -261.421071 7.932953 BFGS: 54 16:32:41 -262.445852 7.815339 BFGS: 55 16:32:41 -263.444202 7.756028 BFGS: 56 16:32:41 -264.419214 7.755603 BFGS: 57 16:32:41 -265.370523 7.729438 BFGS: 58 16:32:41 -266.301788 7.720176 BFGS: 59 16:32:41 -267.210150 7.655023 BFGS: 60 16:32:42 -268.098989 7.628118 BFGS: 61 16:32:42 -268.966797 7.567393 BFGS: 62 16:32:42 -269.816184 7.525939 BFGS: 63 16:32:42 -270.645785 7.455836 BFGS: 64 16:32:42 -271.457520 7.399226 BFGS: 65 16:32:42 -272.250731 7.325816 BFGS: 66 16:32:42 -273.026593 7.257804 BFGS: 67 16:32:42 -273.785015 7.179104 BFGS: 68 16:32:42 -274.526302 7.108530 BFGS: 69 16:32:43 -275.250723 7.023666 BFGS: 70 16:32:43 -275.958983 6.940462 BFGS: 71 16:32:43 -276.650957 6.848905 BFGS: 72 16:32:43 -277.327644 6.756257 BFGS: 73 16:32:43 -277.987150 6.662304 BFGS: 74 16:32:43 -278.631506 6.566650 BFGS: 75 16:32:43 -279.260514 6.468321 BFGS: 76 16:32:43 -279.874647 6.368650 BFGS: 77 16:32:43 -280.473986 6.266037 BFGS: 78 16:32:43 -281.058854 6.165649 BFGS: 79 16:32:44 -281.629772 6.051033 BFGS: 80 16:32:44 -282.185837 5.945351 BFGS: 81 16:32:44 -282.727987 5.846573 BFGS: 82 16:32:44 -283.257539 5.737278 BFGS: 83 16:32:44 -283.773379 5.622111 BFGS: 84 16:32:44 -284.276185 5.510606 BFGS: 85 16:32:44 -284.765885 5.393433 BFGS: 86 16:32:44 -285.242992 5.282021 BFGS: 87 16:32:45 -285.707461 5.163387 BFGS: 88 16:32:45 -286.160163 5.049707 BFGS: 89 16:32:45 -286.600461 4.930416 BFGS: 90 16:32:45 -287.029470 4.816581 BFGS: 91 16:32:45 -287.446734 4.696809 BFGS: 92 16:32:45 -287.853079 4.583606 BFGS: 93 16:32:45 -288.248158 4.463323 BFGS: 94 16:32:45 -288.632888 4.350388 BFGS: 95 16:32:45 -289.006721 4.229541 BFGS: 96 16:32:46 -289.370613 4.116891 BFGS: 97 16:32:46 -289.723914 3.995874 BFGS: 98 16:32:46 -290.067598 3.883294 BFGS: 99 16:32:46 -290.401178 3.761969 BFGS: 100 16:32:46 -290.725397 3.640072 BFGS: 101 16:32:46 -291.039318 3.524919 BFGS: 102 16:32:46 -291.343987 3.413394 BFGS: 103 16:32:46 -291.639227 3.305752 BFGS: 104 16:32:46 -291.925483 3.189366 BFGS: 105 16:32:46 -292.202111 3.071804 BFGS: 106 16:32:46 -292.469051 2.954564 BFGS: 107 16:32:46 -292.726210 2.836130 BFGS: 108 16:32:46 -292.973975 2.716148 BFGS: 109 16:32:46 -293.211699 2.597879 BFGS: 110 16:32:46 -293.439262 2.478048 BFGS: 111 16:32:46 -293.656407 2.356364 BFGS: 112 16:32:46 -293.862849 2.232718 BFGS: 113 16:32:46 -294.058256 2.106728 BFGS: 114 16:32:46 -294.242345 1.979439 BFGS: 115 16:32:46 -294.414887 1.840502 BFGS: 116 16:32:46 -294.575174 1.709632 BFGS: 117 16:32:46 -294.723843 1.576017 BFGS: 118 16:32:46 -294.859370 1.438120 BFGS: 119 16:32:47 -294.981285 1.293868 BFGS: 120 16:32:47 -295.088742 1.144592 BFGS: 121 16:32:47 -295.180993 1.039408 BFGS: 122 16:32:47 -295.257124 0.929783 BFGS: 123 16:32:47 -295.316127 0.797622 BFGS: 124 16:32:47 -295.356666 0.630914 BFGS: 125 16:32:47 -295.376576 0.419512 BFGS: 126 16:32:47 -295.379843 0.317632 BFGS: 127 16:32:47 -295.382090 0.191441 BFGS: 128 16:32:47 -295.383715 0.162661 BFGS: 129 16:32:47 -295.384101 0.096406 BFGS: 130 16:32:47 -295.384225 0.094849 BFGS: 131 16:32:47 -295.384275 0.069181 BFGS: 132 16:32:47 -295.384315 0.023557 BFGS: 133 16:32:47 -295.384327 0.010047 BFGS: 134 16:32:47 -295.384329 0.007777 BFGS: 135 16:32:47 -295.384330 0.008218 BFGS: 136 16:32:47 -295.384332 0.006734 BFGS: 137 16:32:47 -295.384333 0.003974 BFGS: 138 16:32:47 -295.384334 0.003018 BFGS: 139 16:32:47 -295.384334 0.001318 BFGS: 140 16:32:47 -295.384334 0.000544 BFGS: 141 16:32:47 -295.384334 0.000143 BFGS: 142 16:32:47 -295.384334 0.000023 BFGS: 143 16:32:48 -295.384334 0.000003 BFGS: 144 16:32:48 -295.384334 0.000000 BFGS: 145 16:32:48 -295.384334 0.000000 BFGS: 146 16:32:48 -295.384334 0.000000 Minimization converged after 146 steps. Maximum force component: 1.5743116087348403e-09 eV/Angstrom Maximum stress component: 1.7604071653130082e-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 = [[0.00000000e+00 2.50000000e-01 5.99036971e-01] [1.58092235e-34 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] [3.40243815e-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([[4.418684728473673, 2.9502689565863247e-37, 0.0], [-2.299362482031285e-36, 5.07608524414931, 0.0], [0.0, 0.0, 5.66560868896907]]) forces = [[ 0.00000000e+00 0.00000000e+00 1.57431161e-09] [ 0.00000000e+00 0.00000000e+00 -1.57431161e-09] [ 0.00000000e+00 0.00000000e+00 1.57431161e-09] [ 0.00000000e+00 0.00000000e+00 -1.57431161e-09] [ 0.00000000e+00 0.00000000e+00 -1.14222541e-09] [-4.53469292e-66 1.00108130e-29 1.14222541e-09] [ 1.81387717e-66 -4.00432520e-30 -1.14222541e-09] [ 0.00000000e+00 0.00000000e+00 1.14222541e-09] [ 8.36574632e-29 -3.52069677e-11 -8.93875440e-30] [-5.05430507e-29 3.52069677e-11 -9.49742655e-30] [ 3.66001402e-29 -3.52069677e-11 -1.00560987e-29] [-5.57716422e-29 3.52069677e-11 -4.46937720e-30] [ 1.08928989e-28 3.52069677e-11 -1.67601645e-30] [-1.39429105e-28 -3.52069677e-11 -8.93875440e-30] [-1.59480341e-47 3.52069677e-11 4.46937720e-30] [-9.93432376e-29 -3.52069677e-11 2.23468860e-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 = [-6.62637807e-11 5.21517316e-11 1.76040717e-10 0.00000000e+00 0.00000000e+00 -6.11920368e-47] energy per atom = -14.769216703063828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0