element(s): ['Mn', 'O'] AFLOW prototype label: AB2_tI24_87_h_2h Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.922', '0.29521266', '0.833105', '0.3488701', '0.79589836', '0.15593053', '0.54317819', '0.16504152'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O', 'O'] representative atom coordinates = [[0.833105 0.3488701 0. ] [0.79589836 0.15593053 0. ] [0.54317819 0.16504152 0. ]] spacegroup = 87 cell = [[9.922, 0, 0], [0, 9.922, 0], [0, 0, 2.9291]] ========================================= Step Time Energy fmax BFGS: 0 16:17:47 -108.394881 6.977140 BFGS: 1 16:17:47 -111.673759 5.128144 BFGS: 2 16:17:47 -114.593922 4.095572 BFGS: 3 16:17:47 -116.784295 3.221974 BFGS: 4 16:17:47 -118.285348 2.129443 BFGS: 5 16:17:47 -119.293311 1.355222 BFGS: 6 16:17:47 -119.761389 1.658464 BFGS: 7 16:17:47 -119.915011 1.867073 BFGS: 8 16:17:47 -120.084385 1.895802 BFGS: 9 16:17:47 -120.253144 1.852613 BFGS: 10 16:17:47 -120.428032 1.784037 BFGS: 11 16:17:47 -120.607561 1.705590 BFGS: 12 16:17:47 -120.790502 1.622619 BFGS: 13 16:17:47 -120.976084 1.540560 BFGS: 14 16:17:47 -121.164019 1.456105 BFGS: 15 16:17:47 -121.354392 1.372624 BFGS: 16 16:17:47 -121.547690 1.291464 BFGS: 17 16:17:47 -121.744279 1.211193 BFGS: 18 16:17:47 -121.944113 1.133947 BFGS: 19 16:17:47 -122.145159 1.165583 BFGS: 20 16:17:47 -122.349584 1.240788 BFGS: 21 16:17:47 -122.558627 1.320116 BFGS: 22 16:17:47 -122.774232 1.409245 BFGS: 23 16:17:47 -122.998323 1.504239 BFGS: 24 16:17:47 -123.233431 1.609864 BFGS: 25 16:17:47 -123.482675 1.723480 BFGS: 26 16:17:47 -123.750001 1.849728 BFGS: 27 16:17:47 -124.040554 1.985415 BFGS: 28 16:17:47 -124.360419 2.136183 BFGS: 29 16:17:47 -124.717786 2.307302 BFGS: 30 16:17:48 -125.126761 2.504396 BFGS: 31 16:17:48 -125.598436 2.709357 BFGS: 32 16:17:48 -126.145054 2.946169 BFGS: 33 16:17:48 -126.786232 3.198794 BFGS: 34 16:17:48 -127.545466 3.501200 BFGS: 35 16:17:48 -128.454561 3.814968 BFGS: 36 16:17:48 -129.545573 4.203995 BFGS: 37 16:17:48 -130.870777 4.590410 BFGS: 38 16:17:48 -132.468962 5.124296 BFGS: 39 16:17:48 -134.439797 5.596840 BFGS: 40 16:17:48 -136.797809 6.356697 BFGS: 41 16:17:48 -139.773100 6.913890 BFGS: 42 16:17:48 -143.279377 8.229417 BFGS: 43 16:17:49 -145.824290 10.814875 BFGS: 44 16:17:49 -150.493014 12.014853 BFGS: 45 16:17:49 -155.829622 13.275588 BFGS: 46 16:17:49 -161.843666 14.865270 BFGS: 47 16:17:49 -168.689255 16.843290 BFGS: 48 16:17:49 -176.520747 19.154019 BFGS: 49 16:17:49 -185.395670 21.335862 BFGS: 50 16:17:49 -194.962227 21.556924 BFGS: 51 16:17:49 -203.615621 13.749335 BFGS: 52 16:17:49 -206.789648 10.244095 BFGS: 53 16:17:49 -208.323008 10.113791 BFGS: 54 16:17:49 -209.694865 9.895335 BFGS: 55 16:17:49 -210.994657 9.698540 BFGS: 56 16:17:49 -212.263542 9.528818 BFGS: 57 16:17:50 -213.525192 9.382637 BFGS: 58 16:17:50 -214.789280 9.248409 BFGS: 59 16:17:50 -216.059019 9.123965 BFGS: 60 16:17:50 -217.331780 9.006041 BFGS: 61 16:17:50 -218.603227 8.893403 BFGS: 62 16:17:50 -219.866437 8.785370 BFGS: 63 16:17:50 -221.111602 8.681552 BFGS: 64 16:17:50 -222.327145 8.581902 BFGS: 65 16:17:50 -223.499101 8.485126 BFGS: 66 16:17:50 -224.614941 8.391613 BFGS: 67 16:17:50 -225.665749 8.297693 BFGS: 68 16:17:50 -226.648235 8.206532 BFGS: 69 16:17:50 -227.562957 8.116235 BFGS: 70 16:17:50 -228.415126 8.026126 BFGS: 71 16:17:50 -229.211463 7.937605 BFGS: 72 16:17:50 -229.959731 7.849966 BFGS: 73 16:17:50 -230.667144 7.763199 BFGS: 74 16:17:50 -231.340330 7.684622 BFGS: 75 16:17:50 -231.984455 7.598970 BFGS: 76 16:17:50 -232.603841 7.511947 BFGS: 77 16:17:50 -233.200056 7.423311 BFGS: 78 16:17:50 -233.775199 7.332082 BFGS: 79 16:17:51 -234.330780 7.237199 BFGS: 80 16:17:51 -234.867874 7.137622 BFGS: 81 16:17:51 -235.387256 7.032286 BFGS: 82 16:17:51 -235.889486 6.920140 BFGS: 83 16:17:51 -236.374993 6.800153 BFGS: 84 16:17:51 -236.844589 6.677962 BFGS: 85 16:17:51 -237.299425 6.539288 BFGS: 86 16:17:51 -237.738502 6.392663 BFGS: 87 16:17:51 -238.161872 6.232358 BFGS: 88 16:17:51 -238.569894 6.065643 BFGS: 89 16:17:51 -238.962872 5.879682 BFGS: 90 16:17:51 -239.341008 5.680004 BFGS: 91 16:17:51 -239.704696 5.465639 BFGS: 92 16:17:51 -240.053899 5.235628 BFGS: 93 16:17:51 -240.388799 4.989455 BFGS: 94 16:17:51 -240.709574 4.726256 BFGS: 95 16:17:51 -241.016664 4.459799 BFGS: 96 16:17:51 -241.310046 4.159791 BFGS: 97 16:17:51 -241.589928 3.840488 BFGS: 98 16:17:51 -241.856626 3.501048 BFGS: 99 16:17:51 -242.110436 3.140514 BFGS: 100 16:17:51 -242.351823 2.757845 BFGS: 101 16:17:51 -242.581457 2.351892 BFGS: 102 16:17:51 -242.800675 2.155485 BFGS: 103 16:17:51 -243.010765 2.068495 BFGS: 104 16:17:51 -243.213350 1.968718 BFGS: 105 16:17:51 -243.412861 1.864029 BFGS: 106 16:17:52 -243.611926 1.736768 BFGS: 107 16:17:52 -243.813639 1.609353 BFGS: 108 16:17:52 -244.004791 1.497021 BFGS: 109 16:17:52 -244.195279 1.579545 BFGS: 110 16:17:52 -244.388682 2.068765 BFGS: 111 16:17:52 -244.596086 2.516091 BFGS: 112 16:17:52 -244.828667 2.908899 BFGS: 113 16:17:52 -245.097672 3.224653 BFGS: 114 16:17:52 -245.412280 3.470986 BFGS: 115 16:17:52 -245.779332 3.642079 BFGS: 116 16:17:52 -246.203923 3.756031 BFGS: 117 16:17:52 -246.690944 3.806108 BFGS: 118 16:17:52 -247.243016 3.817510 BFGS: 119 16:17:52 -247.862716 3.771615 BFGS: 120 16:17:52 -248.552820 3.701506 BFGS: 121 16:17:52 -249.315655 3.574413 BFGS: 122 16:17:52 -250.153669 3.438365 BFGS: 123 16:17:52 -251.073087 3.234381 BFGS: 124 16:17:52 -252.079873 3.039246 BFGS: 125 16:17:52 -253.187118 3.169594 BFGS: 126 16:17:52 -254.411936 3.531850 BFGS: 127 16:17:52 -255.783917 3.901487 BFGS: 128 16:17:52 -257.341878 4.305536 BFGS: 129 16:17:52 -259.152778 4.722837 BFGS: 130 16:17:53 -261.308594 5.182546 BFGS: 131 16:17:53 -263.953224 5.852019 BFGS: 132 16:17:53 -267.265813 6.604190 BFGS: 133 16:17:53 -271.257883 7.726948 BFGS: 134 16:17:53 -275.516798 8.385391 BFGS: 135 16:17:53 -280.078393 8.691882 BFGS: 136 16:17:53 -284.596878 8.043699 BFGS: 137 16:17:53 -288.772138 7.449236 BFGS: 138 16:17:53 -291.467965 7.419005 BFGS: 139 16:17:53 -293.021344 7.358890 BFGS: 140 16:17:53 -294.157084 7.280966 BFGS: 141 16:17:53 -295.135987 7.191560 BFGS: 142 16:17:53 -296.036518 7.068153 BFGS: 143 16:17:53 -296.887715 6.920335 BFGS: 144 16:17:53 -297.700728 6.756870 BFGS: 145 16:17:53 -298.480722 6.571044 BFGS: 146 16:17:53 -299.229655 6.366713 BFGS: 147 16:17:53 -299.949965 6.156445 BFGS: 148 16:17:53 -300.641793 5.922942 BFGS: 149 16:17:53 -301.305515 5.675992 BFGS: 150 16:17:53 -301.941682 5.420139 BFGS: 151 16:17:53 -302.550702 5.149391 BFGS: 152 16:17:53 -303.133184 4.872353 BFGS: 153 16:17:53 -303.689860 4.584306 BFGS: 154 16:17:54 -304.221349 4.283011 BFGS: 155 16:17:54 -304.728831 3.981357 BFGS: 156 16:17:54 -305.213593 3.671362 BFGS: 157 16:17:54 -305.675776 3.347389 BFGS: 158 16:17:54 -306.117623 3.150935 BFGS: 159 16:17:54 -306.540584 3.193602 BFGS: 160 16:17:54 -306.946377 3.243647 BFGS: 161 16:17:54 -307.337151 3.299085 BFGS: 162 16:17:54 -307.715827 3.359922 BFGS: 163 16:17:54 -308.085065 3.438824 BFGS: 164 16:17:54 -308.447348 3.509974 BFGS: 165 16:17:54 -308.805572 3.590300 BFGS: 166 16:17:54 -309.161952 3.672276 BFGS: 167 16:17:54 -309.518747 3.755914 BFGS: 168 16:17:54 -309.876764 3.841358 BFGS: 169 16:17:54 -310.236542 3.925400 BFGS: 170 16:17:54 -310.598115 4.005123 BFGS: 171 16:17:54 -310.959872 4.076850 BFGS: 172 16:17:54 -311.320111 4.136043 BFGS: 173 16:17:54 -311.675865 4.174024 BFGS: 174 16:17:54 -312.024684 4.183291 BFGS: 175 16:17:54 -312.365402 4.144917 BFGS: 176 16:17:54 -312.698594 4.057659 BFGS: 177 16:17:54 -313.033967 4.447522 BFGS: 178 16:17:54 -313.417058 4.948269 BFGS: 179 16:17:55 -313.934368 5.183018 BFGS: 180 16:17:55 -314.860287 4.626243 BFGS: 181 16:17:55 -315.563917 3.844756 BFGS: 182 16:17:55 -316.164441 3.061797 BFGS: 183 16:17:55 -316.702440 2.327530 BFGS: 184 16:17:55 -317.180420 2.602738 BFGS: 185 16:17:55 -317.596864 2.842449 BFGS: 186 16:17:55 -317.950521 2.994555 BFGS: 187 16:17:55 -318.210919 3.043031 BFGS: 188 16:17:55 -318.399187 2.996579 BFGS: 189 16:17:55 -318.538815 2.854974 BFGS: 190 16:17:55 -318.646593 2.640901 BFGS: 191 16:17:55 -318.732549 2.333257 BFGS: 192 16:17:55 -318.804274 1.955895 BFGS: 193 16:17:55 -318.865102 1.465105 BFGS: 194 16:17:55 -318.917805 1.048424 BFGS: 195 16:17:55 -318.957638 0.638515 BFGS: 196 16:17:55 -318.973230 0.393121 BFGS: 197 16:17:55 -318.984131 0.302937 BFGS: 198 16:17:55 -318.988043 0.260613 BFGS: 199 16:17:55 -318.991357 0.200003 BFGS: 200 16:17:55 -318.994987 0.142260 BFGS: 201 16:17:55 -318.996523 0.082528 BFGS: 202 16:17:55 -318.997007 0.115997 BFGS: 203 16:17:55 -318.997242 0.119521 BFGS: 204 16:17:56 -318.997714 0.130934 BFGS: 205 16:17:56 -318.998390 0.138720 BFGS: 206 16:17:56 -318.999280 0.164125 BFGS: 207 16:17:56 -318.999925 0.136497 BFGS: 208 16:17:56 -319.000490 0.053060 BFGS: 209 16:17:56 -319.000595 0.013698 BFGS: 210 16:17:56 -319.000615 0.004329 BFGS: 211 16:17:56 -319.000616 0.000852 BFGS: 212 16:17:56 -319.000616 0.000093 BFGS: 213 16:17:56 -319.000616 0.000006 BFGS: 214 16:17:56 -319.000616 0.000001 BFGS: 215 16:17:56 -319.000616 0.000000 BFGS: 216 16:17:56 -319.000616 0.000000 BFGS: 217 16:17:56 -319.000616 0.000000 BFGS: 218 16:17:56 -319.000616 0.000000 Minimization converged after 218 steps. Maximum force component: 9.624350402735713e-09 eV/Angstrom Maximum stress component: 1.6320848461019736e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.97724987e-01 2.26070042e-01 0.00000000e+00] [2.27501333e-03 7.73929958e-01 2.49864578e-31] [7.73929958e-01 9.97724987e-01 4.16440963e-31] [2.26070042e-01 2.27501333e-03 4.22947854e-32] [4.97724987e-01 7.26070042e-01 5.00000000e-01] [5.02275013e-01 2.73929958e-01 5.00000000e-01] [2.73929958e-01 4.97724987e-01 5.00000000e-01] [7.26070042e-01 5.02275013e-01 5.00000000e-01] [7.28370023e-01 2.79977173e-01 0.00000000e+00] [2.71629977e-01 7.20022827e-01 0.00000000e+00] [7.20022827e-01 7.28370023e-01 0.00000000e+00] [2.79977173e-01 2.71629977e-01 6.24661445e-32] [2.28370023e-01 7.79977173e-01 5.00000000e-01] [7.71629977e-01 2.20022827e-01 5.00000000e-01] [2.20022827e-01 2.28370023e-01 5.00000000e-01] [7.79977173e-01 7.71629977e-01 5.00000000e-01] [4.71291666e-01 7.68361345e-02 0.00000000e+00] [5.28708334e-01 9.23163865e-01 0.00000000e+00] [9.23163865e-01 4.71291666e-01 8.32881927e-32] [7.68361345e-02 5.28708334e-01 0.00000000e+00] [9.71291666e-01 5.76836135e-01 5.00000000e-01] [2.87083340e-02 4.23163865e-01 5.00000000e-01] [4.23163865e-01 9.71291666e-01 5.00000000e-01] [5.76836135e-01 2.87083340e-02 5.00000000e-01]] cellpar = Cell([[7.5998034491550905, 2.8859339150828966e-19, 3.016510177985806e-31], [-2.885933915080852e-19, 7.599803449155056, 1.5222491933512144e-15], [6.984031836287925e-32, 1.7560647322209773e-15, 2.3678653591376473]]) forces = [[ 8.30518812e-09 -1.91303084e-09 -3.83183401e-25] [-8.30518812e-09 1.91303084e-09 3.83181300e-25] [ 1.91303084e-09 8.30518812e-09 1.66353667e-24] [-1.91303084e-09 -8.30518812e-09 -1.66354134e-24] [ 8.30518812e-09 -1.91303084e-09 -3.83181300e-25] [-8.30518812e-09 1.91303084e-09 3.83182234e-25] [ 1.91303084e-09 8.30518812e-09 1.66353574e-24] [-1.91303084e-09 -8.30518812e-09 -1.66354227e-24] [ 7.04630725e-09 -1.46441007e-09 -2.93326722e-25] [-7.04630725e-09 1.46441007e-09 2.93321118e-25] [ 1.46441007e-09 7.04630725e-09 1.41138328e-24] [-1.46441007e-09 -7.04630725e-09 -1.41138702e-24] [ 7.04630725e-09 -1.46441007e-09 -2.93326722e-25] [-7.04630725e-09 1.46441007e-09 2.93322986e-25] [ 1.46441007e-09 7.04630725e-09 1.41138328e-24] [-1.46441007e-09 -7.04630725e-09 -1.41138702e-24] [ 5.40929291e-10 -9.62435040e-09 -1.92776823e-24] [-5.40929291e-10 9.62435040e-09 1.92776916e-24] [ 9.62435040e-09 5.40929291e-10 1.08348746e-25] [-9.62435040e-09 -5.40929291e-10 -1.08344077e-25] [ 5.40929291e-10 -9.62435040e-09 -1.92776730e-24] [-5.40929291e-10 9.62435040e-09 1.92776916e-24] [ 9.62435040e-09 5.40929291e-10 1.08348746e-25] [-9.62435040e-09 -5.40929291e-10 -1.08345011e-25]] stress = [ 1.24997315e-10 1.24997315e-10 1.63208485e-10 -1.61317717e-25 -1.31511074e-31 3.64096891e-46] energy per atom = -13.291692332018355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0