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 16:32:37 -178.962950 7.813842 BFGS: 1 16:32:37 -180.274718 7.633170 BFGS: 2 16:32:37 -181.511977 7.439348 BFGS: 3 16:32:37 -182.688123 7.230222 BFGS: 4 16:32:37 -183.808797 7.004608 BFGS: 5 16:32:37 -184.877108 6.761729 BFGS: 6 16:32:37 -185.894547 6.500791 BFGS: 7 16:32:37 -186.861575 6.221060 BFGS: 8 16:32:37 -187.778466 5.923213 BFGS: 9 16:32:37 -188.645585 5.616417 BFGS: 10 16:32:37 -189.459313 5.279395 BFGS: 11 16:32:37 -190.220231 4.922809 BFGS: 12 16:32:37 -190.924382 4.535834 BFGS: 13 16:32:37 -191.570323 4.143407 BFGS: 14 16:32:37 -192.152673 3.707407 BFGS: 15 16:32:37 -192.672813 3.255096 BFGS: 16 16:32:37 -193.124221 2.762616 BFGS: 17 16:32:37 -193.507014 2.253605 BFGS: 18 16:32:37 -193.813601 1.713207 BFGS: 19 16:32:37 -194.041087 1.156784 BFGS: 20 16:32:37 -194.186232 0.576873 BFGS: 21 16:32:37 -194.248362 0.250859 BFGS: 22 16:32:37 -194.258412 0.238702 BFGS: 23 16:32:37 -194.322883 0.654553 BFGS: 24 16:32:37 -194.426075 1.413483 BFGS: 25 16:32:37 -194.627647 2.218470 BFGS: 26 16:32:37 -195.055902 3.048932 BFGS: 27 16:32:37 -195.846353 3.865198 BFGS: 28 16:32:38 -196.990906 4.545556 BFGS: 29 16:32:38 -198.393427 5.037267 BFGS: 30 16:32:38 -200.013791 5.350511 BFGS: 31 16:32:38 -201.811118 5.502210 BFGS: 32 16:32:38 -203.726159 5.516002 BFGS: 33 16:32:38 -205.723937 5.427330 BFGS: 34 16:32:38 -207.775216 5.286720 BFGS: 35 16:32:38 -209.857272 5.139621 BFGS: 36 16:32:38 -211.986472 5.018631 BFGS: 37 16:32:38 -214.178864 5.467880 BFGS: 38 16:32:38 -216.439528 6.141851 BFGS: 39 16:32:38 -218.799569 6.786698 BFGS: 40 16:32:38 -221.321275 7.413243 BFGS: 41 16:32:38 -224.056085 8.019227 BFGS: 42 16:32:38 -227.070424 8.594753 BFGS: 43 16:32:38 -230.426708 9.301530 BFGS: 44 16:32:38 -234.220033 10.044414 BFGS: 45 16:32:38 -238.503539 10.794389 BFGS: 46 16:32:38 -243.346954 11.391930 BFGS: 47 16:32:39 -248.474434 11.799842 BFGS: 48 16:32:39 -252.956637 11.407054 BFGS: 49 16:32:39 -254.776109 10.799851 BFGS: 50 16:32:39 -256.387052 10.233863 BFGS: 51 16:32:39 -257.734079 9.962835 BFGS: 52 16:32:39 -259.057471 9.684998 BFGS: 53 16:32:39 -260.259461 9.039090 BFGS: 54 16:32:39 -261.077592 8.530463 BFGS: 55 16:32:39 -261.842546 8.154478 BFGS: 56 16:32:39 -262.591394 8.009905 BFGS: 57 16:32:39 -263.257664 7.853786 BFGS: 58 16:32:39 -263.899313 7.791796 BFGS: 59 16:32:39 -264.509221 7.724738 BFGS: 60 16:32:39 -265.106510 7.717025 BFGS: 61 16:32:39 -265.685361 7.699399 BFGS: 62 16:32:40 -266.258699 7.723795 BFGS: 63 16:32:40 -266.822894 7.735043 BFGS: 64 16:32:40 -267.384369 7.856723 BFGS: 65 16:32:40 -267.941342 8.011515 BFGS: 66 16:32:40 -268.498232 8.158831 BFGS: 67 16:32:40 -269.053714 8.305704 BFGS: 68 16:32:40 -269.610533 8.446076 BFGS: 69 16:32:40 -270.168362 8.583038 BFGS: 70 16:32:40 -270.728570 8.713623 BFGS: 71 16:32:40 -271.291112 8.839989 BFGS: 72 16:32:40 -271.844113 8.956951 BFGS: 73 16:32:40 -272.383108 9.065884 BFGS: 74 16:32:40 -272.909193 9.165064 BFGS: 75 16:32:40 -273.424235 9.256456 BFGS: 76 16:32:40 -273.929529 9.339937 BFGS: 77 16:32:41 -274.426109 9.416042 BFGS: 78 16:32:41 -274.915235 9.483045 BFGS: 79 16:32:41 -275.397477 9.552334 BFGS: 80 16:32:41 -275.872786 9.609170 BFGS: 81 16:32:41 -276.342714 9.647402 BFGS: 82 16:32:41 -276.807970 9.691380 BFGS: 83 16:32:41 -277.268959 9.729520 BFGS: 84 16:32:41 -277.726246 9.761305 BFGS: 85 16:32:41 -278.180341 9.785537 BFGS: 86 16:32:41 -278.631144 9.805532 BFGS: 87 16:32:41 -279.079436 9.818869 BFGS: 88 16:32:41 -279.525695 9.826881 BFGS: 89 16:32:41 -279.970137 9.829039 BFGS: 90 16:32:41 -280.413121 9.824746 BFGS: 91 16:32:42 -280.854841 9.814470 BFGS: 92 16:32:42 -281.295638 9.797420 BFGS: 93 16:32:42 -281.735663 9.773302 BFGS: 94 16:32:42 -282.175251 9.742785 BFGS: 95 16:32:42 -282.614490 9.705731 BFGS: 96 16:32:42 -283.053787 9.666990 BFGS: 97 16:32:42 -283.492601 9.616753 BFGS: 98 16:32:42 -283.931659 9.561856 BFGS: 99 16:32:42 -284.370444 9.495976 BFGS: 100 16:32:42 -284.809994 9.419535 BFGS: 101 16:32:42 -285.249481 9.336114 BFGS: 102 16:32:42 -285.690154 9.237762 BFGS: 103 16:32:43 -286.130362 9.136525 BFGS: 104 16:32:43 -286.572196 9.016838 BFGS: 105 16:32:43 -287.012566 8.894176 BFGS: 106 16:32:43 -287.454540 8.748368 BFGS: 107 16:32:43 -287.894464 8.599532 BFGS: 108 16:32:43 -288.335798 8.425801 BFGS: 109 16:32:43 -288.775363 8.246131 BFGS: 110 16:32:43 -289.215184 8.041158 BFGS: 111 16:32:43 -289.653510 7.827783 BFGS: 112 16:32:43 -290.090327 7.586634 BFGS: 113 16:32:43 -290.523539 7.331343 BFGS: 114 16:32:43 -290.953672 7.061404 BFGS: 115 16:32:43 -291.378980 6.754761 BFGS: 116 16:32:44 -291.798182 6.419118 BFGS: 117 16:32:44 -292.208920 6.053751 BFGS: 118 16:32:44 -292.610065 5.650537 BFGS: 119 16:32:44 -292.998235 5.214751 BFGS: 120 16:32:44 -293.371169 4.733994 BFGS: 121 16:32:44 -293.724014 4.215581 BFGS: 122 16:32:44 -294.054467 3.642197 BFGS: 123 16:32:44 -294.357240 3.030045 BFGS: 124 16:32:44 -294.626228 2.351285 BFGS: 125 16:32:44 -294.853240 1.632075 BFGS: 126 16:32:44 -295.032804 1.382418 BFGS: 127 16:32:44 -295.153192 1.404343 BFGS: 128 16:32:44 -295.206667 1.362644 BFGS: 129 16:32:45 -295.224306 1.256917 BFGS: 130 16:32:45 -295.244417 1.077399 BFGS: 131 16:32:45 -295.278019 0.831746 BFGS: 132 16:32:45 -295.289816 0.706328 BFGS: 133 16:32:45 -295.293385 0.691096 BFGS: 134 16:32:45 -295.297808 0.732630 BFGS: 135 16:32:45 -295.299526 0.752218 BFGS: 136 16:32:45 -295.301940 0.837419 BFGS: 137 16:32:45 -295.302148 0.842028 BFGS: 138 16:32:45 -295.304350 0.867130 BFGS: 139 16:32:45 -295.304916 0.851619 BFGS: 140 16:32:46 -295.305152 0.829384 BFGS: 141 16:32:46 -295.305182 0.825193 BFGS: 142 16:32:46 -295.305199 0.822824 BFGS: 143 16:32:46 -295.305203 0.823177 BFGS: 144 16:32:46 -295.305213 0.825202 BFGS: 145 16:32:46 -295.305220 0.826523 BFGS: 146 16:32:46 -295.305255 0.830633 BFGS: 147 16:32:46 -295.305330 0.835982 BFGS: 148 16:32:46 -295.305540 0.844692 BFGS: 149 16:32:46 -295.306070 0.856261 BFGS: 150 16:32:46 -295.307453 0.869281 BFGS: 151 16:32:46 -295.310917 0.874450 BFGS: 152 16:32:46 -295.319134 0.842745 BFGS: 153 16:32:46 -295.335747 0.717135 BFGS: 154 16:32:46 -295.358991 0.582977 BFGS: 155 16:32:46 -295.377963 0.300679 BFGS: 156 16:32:47 -295.383821 0.062306 BFGS: 157 16:32:47 -295.384323 0.011040 BFGS: 158 16:32:47 -295.384334 0.001501 BFGS: 159 16:32:47 -295.384334 0.000249 BFGS: 160 16:32:47 -295.384334 0.000027 BFGS: 161 16:32:47 -295.384334 0.000003 BFGS: 162 16:32:47 -295.384334 0.000001 BFGS: 163 16:32:47 -295.384334 0.000000 BFGS: 164 16:32:47 -295.384334 0.000000 Minimization converged after 164 steps. Maximum force component: 9.770537345720365e-09 eV/Angstrom Maximum stress component: 3.6741760283324153e-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] [3.61462972e-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] [1.71541000e-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] [4.53658420e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.418684728465336, 6.026852552317107e-36, 0.0], [-7.546906443017162e-36, 5.076085244033334, 0.0], [0.0, 0.0, 5.665608689066393]]) forces = [[ 7.27552507e-10 -1.20129756e-29 1.85189759e-09] [-7.27552507e-10 8.00865040e-30 1.85189759e-09] [-7.27552507e-10 8.00865040e-30 -1.85189759e-09] [ 7.27552507e-10 4.00432520e-29 -1.85189759e-09] [ 9.77053735e-09 -3.10335203e-29 -3.24404801e-09] [-9.77053735e-09 3.20346016e-29 -3.24404801e-09] [-9.77053735e-09 -1.33264968e-44 3.24404801e-09] [ 9.77053735e-09 -3.40367642e-29 3.24404801e-09] [-6.19437926e-09 4.85130160e-09 1.34708370e-09] [ 6.19437926e-09 -4.85130160e-09 1.34708370e-09] [ 6.19437926e-09 4.85130160e-09 -1.34708370e-09] [-6.19437926e-09 -4.85130160e-09 -1.34708370e-09] [ 6.19437926e-09 -4.85130160e-09 -1.34708370e-09] [-6.19437926e-09 4.85130160e-09 -1.34708370e-09] [-6.19437926e-09 -4.85130160e-09 1.34708370e-09] [ 6.19437926e-09 4.85130160e-09 1.34708370e-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 = [-8.50624962e-11 -1.49556969e-10 3.67417603e-10 0.00000000e+00 0.00000000e+00 -5.49539023e-34] energy per atom = -14.76921670306363 =============================================== 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.