element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_oP20_62_c_cd_a Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1034', '1.4086883', '1.0036054', '0.49895846', '0.00095716699', '0.00014735025', '0.96273759', '0.25169156', '0.98083225', '0.75171527'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[4.9895846e-01 2.5000000e-01 9.5716699e-04] [1.4735025e-04 2.5000000e-01 9.6273759e-01] [2.5169156e-01 9.8083225e-01 7.5171527e-01] [0.0000000e+00 0.0000000e+00 0.0000000e+00]] spacegroup = 62 cell = [[5.1034, 0, 0], [0, 7.1891, 0], [0, 0, 5.1218]] ========================================= Step Time Energy fmax BFGS: 0 10:49:18 -178.962950 7.8138 BFGS: 1 10:49:18 -180.274718 7.6332 BFGS: 2 10:49:18 -181.511977 7.4393 BFGS: 3 10:49:18 -182.688123 7.2302 BFGS: 4 10:49:18 -183.808797 7.0046 BFGS: 5 10:49:18 -184.877108 6.7617 BFGS: 6 10:49:18 -185.894547 6.5008 BFGS: 7 10:49:18 -186.861575 6.2211 BFGS: 8 10:49:18 -187.778466 5.9232 BFGS: 9 10:49:18 -188.645585 5.6164 BFGS: 10 10:49:18 -189.459313 5.2794 BFGS: 11 10:49:18 -190.220231 4.9228 BFGS: 12 10:49:18 -190.924382 4.5358 BFGS: 13 10:49:18 -191.570323 4.1434 BFGS: 14 10:49:18 -192.152673 3.7074 BFGS: 15 10:49:18 -192.672813 3.2551 BFGS: 16 10:49:18 -193.124221 2.7626 BFGS: 17 10:49:18 -193.507014 2.2536 BFGS: 18 10:49:18 -193.813601 1.7132 BFGS: 19 10:49:18 -194.041087 1.1568 BFGS: 20 10:49:18 -194.186232 0.5769 BFGS: 21 10:49:18 -194.248362 0.2509 BFGS: 22 10:49:18 -194.258412 0.2387 BFGS: 23 10:49:18 -194.322883 0.6546 BFGS: 24 10:49:18 -194.426075 1.4135 BFGS: 25 10:49:19 -194.627647 2.2185 BFGS: 26 10:49:19 -195.055902 3.0489 BFGS: 27 10:49:19 -195.846353 3.8652 BFGS: 28 10:49:19 -196.990906 4.5456 BFGS: 29 10:49:19 -198.393427 5.0373 BFGS: 30 10:49:19 -200.013791 5.3505 BFGS: 31 10:49:19 -201.811118 5.5022 BFGS: 32 10:49:19 -203.726159 5.5160 BFGS: 33 10:49:19 -205.723937 5.4273 BFGS: 34 10:49:19 -207.775216 5.2867 BFGS: 35 10:49:19 -209.857272 5.1396 BFGS: 36 10:49:19 -211.986472 5.0186 BFGS: 37 10:49:19 -214.178864 5.4679 BFGS: 38 10:49:19 -216.439528 6.1419 BFGS: 39 10:49:19 -218.799569 6.7867 BFGS: 40 10:49:19 -221.321275 7.4132 BFGS: 41 10:49:19 -224.056085 8.0192 BFGS: 42 10:49:19 -227.070424 8.5948 BFGS: 43 10:49:19 -230.426708 9.3015 BFGS: 44 10:49:19 -234.220033 10.0444 BFGS: 45 10:49:19 -238.503539 10.7944 BFGS: 46 10:49:19 -243.346954 11.3919 BFGS: 47 10:49:19 -248.474434 11.7998 BFGS: 48 10:49:19 -252.956637 11.4071 BFGS: 49 10:49:19 -254.776109 10.7999 BFGS: 50 10:49:20 -256.387052 10.2339 BFGS: 51 10:49:20 -257.734079 9.9628 BFGS: 52 10:49:20 -259.057471 9.6850 BFGS: 53 10:49:20 -260.259461 9.0391 BFGS: 54 10:49:20 -261.077592 8.5305 BFGS: 55 10:49:20 -261.842546 8.1545 BFGS: 56 10:49:20 -262.591394 8.0099 BFGS: 57 10:49:20 -263.257664 7.8538 BFGS: 58 10:49:20 -263.899313 7.7918 BFGS: 59 10:49:20 -264.509221 7.7247 BFGS: 60 10:49:20 -265.106510 7.7170 BFGS: 61 10:49:20 -265.685361 7.6994 BFGS: 62 10:49:20 -266.258699 7.7238 BFGS: 63 10:49:20 -266.822894 7.7350 BFGS: 64 10:49:20 -267.384369 7.8567 BFGS: 65 10:49:20 -267.941342 8.0115 BFGS: 66 10:49:20 -268.498232 8.1588 BFGS: 67 10:49:20 -269.053714 8.3057 BFGS: 68 10:49:20 -269.610533 8.4461 BFGS: 69 10:49:20 -270.168362 8.5830 BFGS: 70 10:49:20 -270.728570 8.7136 BFGS: 71 10:49:20 -271.291112 8.8400 BFGS: 72 10:49:20 -271.844113 8.9570 BFGS: 73 10:49:21 -272.383108 9.0659 BFGS: 74 10:49:21 -272.909193 9.1651 BFGS: 75 10:49:21 -273.424235 9.2565 BFGS: 76 10:49:21 -273.929529 9.3399 BFGS: 77 10:49:21 -274.426109 9.4160 BFGS: 78 10:49:21 -274.915235 9.4830 BFGS: 79 10:49:21 -275.397477 9.5523 BFGS: 80 10:49:21 -275.872786 9.6092 BFGS: 81 10:49:21 -276.342714 9.6474 BFGS: 82 10:49:21 -276.807970 9.6914 BFGS: 83 10:49:21 -277.268959 9.7295 BFGS: 84 10:49:21 -277.726246 9.7613 BFGS: 85 10:49:21 -278.180341 9.7855 BFGS: 86 10:49:21 -278.631144 9.8055 BFGS: 87 10:49:21 -279.079436 9.8189 BFGS: 88 10:49:21 -279.525695 9.8269 BFGS: 89 10:49:21 -279.970137 9.8290 BFGS: 90 10:49:21 -280.413121 9.8247 BFGS: 91 10:49:21 -280.854841 9.8145 BFGS: 92 10:49:22 -281.295638 9.7974 BFGS: 93 10:49:22 -281.735663 9.7733 BFGS: 94 10:49:22 -282.175251 9.7428 BFGS: 95 10:49:22 -282.614490 9.7057 BFGS: 96 10:49:22 -283.053787 9.6670 BFGS: 97 10:49:22 -283.492601 9.6168 BFGS: 98 10:49:22 -283.931659 9.5619 BFGS: 99 10:49:22 -284.370444 9.4960 BFGS: 100 10:49:22 -284.809994 9.4195 BFGS: 101 10:49:23 -285.249481 9.3361 BFGS: 102 10:49:23 -285.690154 9.2378 BFGS: 103 10:49:23 -286.130362 9.1365 BFGS: 104 10:49:23 -286.572196 9.0168 BFGS: 105 10:49:23 -287.012566 8.8942 BFGS: 106 10:49:23 -287.454540 8.7484 BFGS: 107 10:49:23 -287.894464 8.5995 BFGS: 108 10:49:23 -288.335798 8.4258 BFGS: 109 10:49:23 -288.775363 8.2461 BFGS: 110 10:49:23 -289.215184 8.0412 BFGS: 111 10:49:23 -289.653510 7.8278 BFGS: 112 10:49:23 -290.090327 7.5866 BFGS: 113 10:49:23 -290.523539 7.3313 BFGS: 114 10:49:23 -290.953672 7.0614 BFGS: 115 10:49:23 -291.378980 6.7548 BFGS: 116 10:49:23 -291.798182 6.4191 BFGS: 117 10:49:23 -292.208920 6.0538 BFGS: 118 10:49:23 -292.610065 5.6505 BFGS: 119 10:49:23 -292.998235 5.2148 BFGS: 120 10:49:24 -293.371169 4.7340 BFGS: 121 10:49:24 -293.724014 4.2156 BFGS: 122 10:49:24 -294.054467 3.6422 BFGS: 123 10:49:24 -294.357240 3.0300 BFGS: 124 10:49:24 -294.626228 2.3513 BFGS: 125 10:49:24 -294.853240 1.6321 BFGS: 126 10:49:24 -295.032804 1.3824 BFGS: 127 10:49:24 -295.153192 1.4043 BFGS: 128 10:49:24 -295.206667 1.3626 BFGS: 129 10:49:24 -295.224306 1.2569 BFGS: 130 10:49:24 -295.244417 1.0774 BFGS: 131 10:49:24 -295.278019 0.8317 BFGS: 132 10:49:24 -295.289816 0.7063 BFGS: 133 10:49:24 -295.293385 0.6911 BFGS: 134 10:49:24 -295.297808 0.7326 BFGS: 135 10:49:24 -295.299526 0.7522 BFGS: 136 10:49:24 -295.301940 0.8374 BFGS: 137 10:49:24 -295.302148 0.8420 BFGS: 138 10:49:24 -295.304350 0.8671 BFGS: 139 10:49:24 -295.304916 0.8516 BFGS: 140 10:49:24 -295.305152 0.8294 BFGS: 141 10:49:24 -295.305182 0.8252 BFGS: 142 10:49:24 -295.305199 0.8228 BFGS: 143 10:49:24 -295.305203 0.8232 BFGS: 144 10:49:24 -295.305213 0.8252 BFGS: 145 10:49:24 -295.305220 0.8265 BFGS: 146 10:49:25 -295.305255 0.8306 BFGS: 147 10:49:25 -295.305330 0.8360 BFGS: 148 10:49:25 -295.305540 0.8447 BFGS: 149 10:49:25 -295.306070 0.8563 BFGS: 150 10:49:25 -295.307453 0.8693 BFGS: 151 10:49:25 -295.310917 0.8745 BFGS: 152 10:49:25 -295.319134 0.8427 BFGS: 153 10:49:25 -295.335747 0.7171 BFGS: 154 10:49:25 -295.358991 0.5830 BFGS: 155 10:49:25 -295.377963 0.3007 BFGS: 156 10:49:25 -295.383821 0.0623 BFGS: 157 10:49:26 -295.384323 0.0110 BFGS: 158 10:49:26 -295.384334 0.0015 BFGS: 159 10:49:26 -295.384334 0.0002 BFGS: 160 10:49:26 -295.384334 0.0000 BFGS: 161 10:49:26 -295.384334 0.0000 BFGS: 162 10:49:26 -295.384334 0.0000 BFGS: 163 10:49:26 -295.384334 0.0000 BFGS: 164 10:49:26 -295.384334 0.0000 Minimization converged after 164 steps. Maximum force component: 9.770729859178882e-09 eV/Angstrom Maximum stress component: 3.674256151468499e-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 = [[5.00000000e-01 2.50000000e-01 9.90369714e-02] [3.61477784e-12 7.50000000e-01 5.99036971e-01] [5.00000000e-01 7.50000000e-01 9.00963029e-01] [1.00000000e+00 2.50000000e-01 4.00963029e-01] [1.71534845e-11 2.50000000e-01 7.92039380e-01] [5.00000000e-01 7.50000000e-01 2.92039380e-01] [1.00000000e+00 7.50000000e-01 2.07960620e-01] [5.00000000e-01 2.50000000e-01 7.07960620e-01] [2.50000000e-01 1.19147554e-01 7.50000000e-01] [2.50000000e-01 8.80852446e-01 2.50000000e-01] [7.50000000e-01 6.19147554e-01 2.50000000e-01] [7.50000000e-01 3.80852446e-01 7.50000000e-01] [7.50000000e-01 8.80852446e-01 2.50000000e-01] [7.50000000e-01 1.19147554e-01 7.50000000e-01] [2.50000000e-01 3.80852446e-01 7.50000000e-01] [2.50000000e-01 6.19147554e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.418684728465336, 8.041121779959662e-36, 0.0], [-6.68004108800479e-36, 5.076085244033334, 0.0], [0.0, 0.0, 5.665608689066395]]) forces = [[ 7.27515292e-10 4.00432520e-30 1.85184300e-09] [-7.27515292e-10 -8.00865040e-30 1.85184300e-09] [-7.27515292e-10 8.00865040e-30 -1.85184300e-09] [ 7.27515292e-10 2.00216260e-30 -1.85184300e-09] [ 9.77072986e-09 1.77807727e-44 -3.24398112e-09] [-9.77072986e-09 -8.00865040e-30 -3.24398112e-09] [-9.77072986e-09 8.00865040e-30 3.24398112e-09] [ 9.77072986e-09 1.77807727e-44 3.24398112e-09] [-6.19448236e-09 4.85138751e-09 1.34710659e-09] [ 6.19448236e-09 -4.85138751e-09 1.34710659e-09] [ 6.19448236e-09 4.85138751e-09 -1.34710659e-09] [-6.19448236e-09 -4.85138751e-09 -1.34710659e-09] [ 6.19448236e-09 -4.85138751e-09 -1.34710659e-09] [-6.19448236e-09 4.85138751e-09 -1.34710659e-09] [-6.19448236e-09 -4.85138751e-09 1.34710659e-09] [ 6.19448236e-09 4.85138751e-09 1.34710659e-09] [ 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 = [-8.50618952e-11 -1.49548840e-10 3.67425615e-10 0.00000000e+00 0.00000000e+00 4.39631218e-33] energy per atom = -14.769216703063634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_oP20_62_c_cd_a, while relaxed is AB3C_oI20_74_e_eg_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.