element(s): ['Mn', 'O'] AFLOW prototype label: AB2_oP12_59_e_2e Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9621', '5.4510989', '0.95864421', '0.86651058', '0.0021825066', '0.34228074', '0.49876444', '0.97811897', '0.50030145'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O', 'O'] representative atom coordinates = [[0. 0.61651058 0.00218251] [0. 0.09228074 0.49876444] [0. 0.72811897 0.50030145]] spacegroup = 59 cell = [[2.9621, 0, 0], [0, 16.1467, 0], [0, 0, 2.8396]] ========================================= Step Time Energy fmax BFGS: 0 13:35:22 -67.035533 7.5336 BFGS: 1 13:35:22 -68.588057 7.7790 BFGS: 2 13:35:22 -70.207671 8.0529 BFGS: 3 13:35:22 -71.871953 8.3360 BFGS: 4 13:35:22 -73.557509 8.6091 BFGS: 5 13:35:22 -75.246732 8.8588 BFGS: 6 13:35:22 -76.931962 9.0796 BFGS: 7 13:35:22 -78.614486 9.2731 BFGS: 8 13:35:22 -80.300444 9.4483 BFGS: 9 13:35:22 -81.994876 9.6123 BFGS: 10 13:35:22 -83.695537 9.7270 BFGS: 11 13:35:22 -85.407873 9.8151 BFGS: 12 13:35:22 -87.135914 9.8634 BFGS: 13 13:35:22 -88.883129 9.8575 BFGS: 14 13:35:22 -90.660610 9.8031 BFGS: 15 13:35:22 -92.497620 9.7053 BFGS: 16 13:35:22 -94.451552 9.5424 BFGS: 17 13:35:22 -96.645321 9.3681 BFGS: 18 13:35:22 -99.174025 9.2136 BFGS: 19 13:35:22 -102.066933 9.1802 BFGS: 20 13:35:22 -105.134521 9.3021 BFGS: 21 13:35:23 -108.240396 9.4834 BFGS: 22 13:35:23 -111.343486 9.5280 BFGS: 23 13:35:23 -113.322210 9.5660 BFGS: 24 13:35:23 -115.706557 9.2284 BFGS: 25 13:35:23 -118.001713 8.6343 BFGS: 26 13:35:23 -120.384695 7.7893 BFGS: 27 13:35:23 -122.801117 6.9626 BFGS: 28 13:35:23 -125.254536 7.8714 BFGS: 29 13:35:23 -127.550305 8.1706 BFGS: 30 13:35:23 -129.086319 6.7375 BFGS: 31 13:35:23 -129.689705 5.6812 BFGS: 32 13:35:23 -130.003897 6.6656 BFGS: 33 13:35:23 -130.268077 7.2661 BFGS: 34 13:35:23 -130.525186 7.6676 BFGS: 35 13:35:23 -130.776658 7.9290 BFGS: 36 13:35:23 -131.032328 8.0507 BFGS: 37 13:35:23 -131.289872 8.0645 BFGS: 38 13:35:23 -131.530192 7.9413 BFGS: 39 13:35:23 -131.759195 7.7531 BFGS: 40 13:35:23 -131.978071 7.4739 BFGS: 41 13:35:23 -132.190480 7.1576 BFGS: 42 13:35:23 -132.396917 6.7746 BFGS: 43 13:35:23 -132.600742 6.3682 BFGS: 44 13:35:23 -132.802000 6.0941 BFGS: 45 13:35:23 -133.003794 6.1507 BFGS: 46 13:35:23 -133.207114 6.1471 BFGS: 47 13:35:23 -133.401651 6.1128 BFGS: 48 13:35:23 -133.584436 6.0344 BFGS: 49 13:35:23 -133.758695 5.9377 BFGS: 50 13:35:23 -133.926264 5.8193 BFGS: 51 13:35:24 -134.088335 5.6927 BFGS: 52 13:35:24 -134.246506 5.5506 BFGS: 53 13:35:24 -134.401110 5.4048 BFGS: 54 13:35:24 -134.552875 5.2519 BFGS: 55 13:35:24 -134.702085 5.0983 BFGS: 56 13:35:24 -134.849040 4.9423 BFGS: 57 13:35:24 -134.993931 4.7878 BFGS: 58 13:35:24 -135.137089 4.6482 BFGS: 59 13:35:24 -135.278713 4.4916 BFGS: 60 13:35:24 -135.418655 4.3417 BFGS: 61 13:35:24 -135.557190 4.1940 BFGS: 62 13:35:24 -135.694296 4.0572 BFGS: 63 13:35:24 -135.831030 3.9201 BFGS: 64 13:35:24 -135.966277 3.7894 BFGS: 65 13:35:24 -136.100935 3.6626 BFGS: 66 13:35:24 -136.235050 3.5383 BFGS: 67 13:35:24 -136.368955 3.4070 BFGS: 68 13:35:24 -136.502183 3.2962 BFGS: 69 13:35:24 -136.635530 3.1873 BFGS: 70 13:35:24 -136.769155 3.0819 BFGS: 71 13:35:24 -136.905957 2.9844 BFGS: 72 13:35:24 -137.041212 2.8431 BFGS: 73 13:35:24 -137.176023 2.6931 BFGS: 74 13:35:24 -137.310380 2.5357 BFGS: 75 13:35:24 -137.443335 2.3482 BFGS: 76 13:35:24 -137.571452 2.1047 BFGS: 77 13:35:24 -137.688160 2.7156 BFGS: 78 13:35:24 -137.904932 1.6427 BFGS: 79 13:35:24 -138.065506 1.7917 BFGS: 80 13:35:24 -138.225318 1.8908 BFGS: 81 13:35:24 -138.383896 2.0013 BFGS: 82 13:35:24 -138.542825 2.1143 BFGS: 83 13:35:24 -138.701726 2.2184 BFGS: 84 13:35:24 -138.860870 2.3154 BFGS: 85 13:35:24 -139.021442 2.4071 BFGS: 86 13:35:25 -139.182629 2.4929 BFGS: 87 13:35:25 -139.345641 2.5757 BFGS: 88 13:35:25 -139.509991 2.6552 BFGS: 89 13:35:25 -139.678917 2.7325 BFGS: 90 13:35:25 -139.851395 2.8050 BFGS: 91 13:35:25 -140.027823 2.8793 BFGS: 92 13:35:25 -140.210121 3.1062 BFGS: 93 13:35:25 -140.398697 3.3470 BFGS: 94 13:35:25 -140.592646 3.5833 BFGS: 95 13:35:25 -140.793511 3.8134 BFGS: 96 13:35:25 -141.001140 4.0385 BFGS: 97 13:35:25 -141.216358 4.2594 BFGS: 98 13:35:25 -141.439862 4.4803 BFGS: 99 13:35:25 -141.672517 4.6882 BFGS: 100 13:35:25 -141.914358 4.8967 BFGS: 101 13:35:25 -142.165861 5.1014 BFGS: 102 13:35:25 -142.426687 5.3022 BFGS: 103 13:35:25 -142.697761 5.4996 BFGS: 104 13:35:25 -142.979590 5.6966 BFGS: 105 13:35:25 -143.270066 5.8897 BFGS: 106 13:35:25 -143.569087 6.0797 BFGS: 107 13:35:25 -143.875887 6.2679 BFGS: 108 13:35:25 -144.189271 6.4547 BFGS: 109 13:35:26 -144.507695 6.6405 BFGS: 110 13:35:26 -144.829014 6.8250 BFGS: 111 13:35:26 -145.150782 7.0071 BFGS: 112 13:35:26 -145.471738 7.1870 BFGS: 113 13:35:26 -145.790123 7.3688 BFGS: 114 13:35:26 -146.103662 7.5502 BFGS: 115 13:35:26 -146.409676 7.7303 BFGS: 116 13:35:26 -146.703820 7.9052 BFGS: 117 13:35:26 -146.982843 8.0717 BFGS: 118 13:35:27 -147.242291 8.2348 BFGS: 119 13:35:27 -147.477371 8.3732 BFGS: 120 13:35:27 -147.686722 8.4844 BFGS: 121 13:35:27 -147.871317 8.5528 BFGS: 122 13:35:27 -148.043034 8.5516 BFGS: 123 13:35:27 -148.227147 8.4260 BFGS: 124 13:35:27 -148.468648 8.1202 BFGS: 125 13:35:27 -148.735144 7.6901 BFGS: 126 13:35:27 -149.051816 7.1985 BFGS: 127 13:35:27 -149.422171 6.6740 BFGS: 128 13:35:27 -149.851824 6.1554 BFGS: 129 13:35:27 -150.356539 6.5917 BFGS: 130 13:35:27 -150.950339 7.1675 BFGS: 131 13:35:27 -151.555675 7.7490 BFGS: 132 13:35:27 -152.227164 8.2163 BFGS: 133 13:35:27 -152.954327 8.6081 BFGS: 134 13:35:27 -153.862522 8.9746 BFGS: 135 13:35:27 -154.808404 9.6084 BFGS: 136 13:35:27 -155.710907 9.7133 BFGS: 137 13:35:27 -156.617891 9.5376 BFGS: 138 13:35:28 -157.323976 9.1675 BFGS: 139 13:35:28 -157.738817 8.9225 BFGS: 140 13:35:28 -158.144007 8.7031 BFGS: 141 13:35:28 -158.499506 8.4582 BFGS: 142 13:35:28 -158.854789 8.2048 BFGS: 143 13:35:28 -159.203605 7.9398 BFGS: 144 13:35:28 -159.550084 7.6619 BFGS: 145 13:35:28 -159.891645 7.3704 BFGS: 146 13:35:28 -160.227458 7.0709 BFGS: 147 13:35:28 -160.555548 6.7505 BFGS: 148 13:35:28 -160.873492 6.4149 BFGS: 149 13:35:28 -161.179548 6.0632 BFGS: 150 13:35:28 -161.472152 5.7025 BFGS: 151 13:35:28 -161.750090 5.3250 BFGS: 152 13:35:28 -162.011508 4.9220 BFGS: 153 13:35:28 -162.255217 4.5006 BFGS: 154 13:35:28 -162.480485 4.0589 BFGS: 155 13:35:29 -162.685207 3.6413 BFGS: 156 13:35:29 -162.868520 3.3616 BFGS: 157 13:35:29 -163.028971 3.0556 BFGS: 158 13:35:29 -163.165347 2.7196 BFGS: 159 13:35:29 -163.276088 2.3475 BFGS: 160 13:35:29 -163.359787 1.9292 BFGS: 161 13:35:29 -163.414552 1.4435 BFGS: 162 13:35:29 -163.437979 0.9406 BFGS: 163 13:35:29 -163.447682 0.7592 BFGS: 164 13:35:29 -163.476895 0.3676 BFGS: 165 13:35:29 -163.486202 0.2678 BFGS: 166 13:35:29 -163.488406 0.2089 BFGS: 167 13:35:29 -163.488832 0.1389 BFGS: 168 13:35:29 -163.488998 0.0616 BFGS: 169 13:35:29 -163.489073 0.0129 BFGS: 170 13:35:29 -163.489076 0.0054 BFGS: 171 13:35:30 -163.489076 0.0012 BFGS: 172 13:35:30 -163.489076 0.0004 BFGS: 173 13:35:30 -163.489076 0.0001 BFGS: 174 13:35:30 -163.489076 0.0000 BFGS: 175 13:35:30 -163.489076 0.0000 BFGS: 176 13:35:30 -163.489076 0.0000 BFGS: 177 13:35:30 -163.489076 0.0000 BFGS: 178 13:35:30 -163.489076 0.0000 BFGS: 179 13:35:30 -163.489076 0.0000 BFGS: 180 13:35:30 -163.489076 0.0000 Minimization converged after 180 steps. Maximum force component: 5.794309501779976e-09 eV/Angstrom Maximum stress component: 8.810303666358912e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.85361852e-33 6.31121343e-01 3.22431288e-11] [0.00000000e+00 3.68878657e-01 3.22431293e-11] [5.00000000e-01 1.31121343e-01 1.00000000e+00] [5.00000000e-01 8.68878657e-01 1.00000000e+00] [1.68625907e-33 7.19241801e-02 5.00000000e-01] [0.00000000e+00 9.28075820e-01 5.00000000e-01] [5.00000000e-01 5.71924180e-01 5.00000000e-01] [5.00000000e-01 4.28075820e-01 5.00000000e-01] [4.63801150e-33 7.81455903e-01 5.00000000e-01] [0.00000000e+00 2.18544097e-01 5.00000000e-01] [5.00000000e-01 2.81455903e-01 5.00000000e-01] [5.00000000e-01 7.18544097e-01 5.00000000e-01]] cellpar = Cell([2.462412489274776, 9.104063718405342, 2.8859587236856257]) forces = [[ 0.00000000e+00 1.19264984e-09 -5.79430950e-09] [ 0.00000000e+00 -1.19264984e-09 -5.79430950e-09] [ 0.00000000e+00 1.19264984e-09 5.79430950e-09] [ 0.00000000e+00 -1.19264984e-09 5.79430950e-09] [ 0.00000000e+00 2.39624647e-10 3.80404547e-09] [ 0.00000000e+00 -2.39624647e-10 3.80404547e-09] [ 0.00000000e+00 2.39624647e-10 -3.80404547e-09] [ 0.00000000e+00 -2.39624647e-10 -3.80404547e-09] [ 0.00000000e+00 -1.11696272e-09 2.21148819e-09] [ 0.00000000e+00 1.11696272e-09 2.21148819e-09] [ 0.00000000e+00 -1.11696272e-09 -2.21148819e-09] [ 0.00000000e+00 1.11696272e-09 -2.21148819e-09]] stress = [ 3.38039316e-11 8.81030367e-11 -1.01841116e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.624089701491052 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP12_59_e_2e, while relaxed is AB2_oC12_65_h_2g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.