element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP3_123_h_a Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4116', '2.3361254', '0.80662489'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.5 0.5 0.80662489] [0. 0. 0. ]] spacegroup = 123 cell = [[2.4116, 0, 0], [0, 2.4116, 0], [0, 0, 5.6338]] ========================================= Step Time Energy fmax BFGS: 0 15:42:16 -49.392541 12.1080 BFGS: 1 15:42:16 -50.743334 8.7698 BFGS: 2 15:42:16 -51.705102 5.3614 BFGS: 3 15:42:16 -52.308074 2.1265 BFGS: 4 15:42:17 -52.557288 0.7017 BFGS: 5 15:42:17 -52.585091 0.5530 BFGS: 6 15:42:17 -52.595486 0.5236 BFGS: 7 15:42:17 -52.615380 0.5250 BFGS: 8 15:42:17 -52.638362 0.6968 BFGS: 9 15:42:17 -52.669045 0.8681 BFGS: 10 15:42:17 -52.693167 1.0402 BFGS: 11 15:42:17 -52.735804 1.2011 BFGS: 12 15:42:17 -52.779705 1.4822 BFGS: 13 15:42:17 -52.864634 2.2455 BFGS: 14 15:42:17 -53.229493 6.5151 BFGS: 15 15:42:17 -55.213512 24.7729 BFGS: 16 15:42:17 -61.058990 67.7163 BFGS: 17 15:42:17 -75.023487 158.1316 BFGS: 18 15:42:17 -105.321705 341.4664 BFGS: 19 15:42:17 -155.383583 635.0554 BFGS: 20 15:42:17 -217.432901 991.3472 BFGS: 21 15:42:17 -377.220416 1933.5866 BFGS: 22 15:42:17 -427.873653 2194.0802 BFGS: 23 15:42:17 -469.804900 2512.1257 BFGS: 24 15:42:17 -526.526713 2942.2947 BFGS: 25 15:42:17 -604.074209 3535.6628 BFGS: 26 15:42:17 -711.134914 4369.6574 BFGS: 27 15:42:17 -862.472375 5578.3995 BFGS: 28 15:42:17 -1083.189706 7399.0298 BFGS: 29 15:42:17 -1420.181885 10291.7708 BFGS: 30 15:42:17 -1968.643797 15236.1789 BFGS: 31 15:42:17 -2953.238950 24670.1993 BFGS: 32 15:42:17 -5036.678691 46280.9381 BFGS: 33 15:42:17 -11282.443930 119036.1265 BFGS: 34 15:42:17 -33335.864604 420582.9775 BFGS: 35 15:42:17 -147756.143128 2339579.0573 BFGS: 36 15:42:17 -216293.835008 3574785.4753 BFGS: 37 15:42:17 -246638.655094 4082553.4715 BFGS: 38 15:42:17 -288672.750644 4996025.4882 BFGS: 39 15:42:17 -310165.664651 5335078.0124 BFGS: 40 15:42:17 -326978.748130 5670751.6108 BFGS: 41 15:42:17 -343297.374370 5967456.1284 BFGS: 42 15:42:17 -360308.545780 6294274.5940 BFGS: 43 15:42:17 -378436.004393 6632644.0563 BFGS: 44 15:42:17 -397920.408942 7007703.0745 BFGS: 45 15:42:17 -418867.202748 7402533.2859 BFGS: 46 15:42:17 -441359.428230 7839799.1854 BFGS: 47 15:42:17 -465378.138171 8294731.8068 BFGS: 48 15:42:17 -490846.251678 8797450.5814 BFGS: 49 15:42:17 -517531.390508 9301943.7753 BFGS: 50 15:42:17 -545034.482608 9858273.2795 BFGS: 51 15:42:17 -572769.986754 10374337.6485 BFGS: 52 15:42:17 -600054.769725 10946724.5444 BFGS: 53 15:42:17 -626502.087962 11428988.2022 BFGS: 54 15:42:17 -652192.386270 11975366.5590 BFGS: 55 15:42:18 -677714.980625 12452192.2505 BFGS: 56 15:42:18 -703717.533359 12994887.7972 BFGS: 57 15:42:18 -730787.553649 13516644.0076 BFGS: 58 15:42:18 -759336.600946 14107005.4085 BFGS: 59 15:42:18 -789707.246789 14701910.7819 BFGS: 60 15:42:18 -822130.919366 15373821.0031 BFGS: 61 15:42:18 -856838.801306 16058883.1884 BFGS: 62 15:42:18 -893960.076260 16835012.7297 BFGS: 63 15:42:19 -933661.913985 17620309.1402 BFGS: 64 15:42:19 -975966.258507 18517736.1302 BFGS: 65 15:42:19 -1020978.550280 19405253.6500 BFGS: 66 15:42:20 -1068603.603361 20435128.0198 BFGS: 67 15:42:20 -1118960.079316 21422607.7298 BFGS: 68 15:42:20 -1171986.324202 22588750.0781 BFGS: 69 15:42:20 -1228074.632114 23692623.7192 BFGS: 70 15:42:20 -1287475.581304 25005606.5647 BFGS: 71 15:42:21 -1350979.041242 26275409.4022 BFGS: 72 15:42:21 -1419105.383208 27780528.1866 BFGS: 73 15:42:21 -1492850.781944 29279224.4481 BFGS: 74 15:42:21 -1572782.647707 31051666.4203 BFGS: 75 15:42:21 -1659988.418846 32842951.6427 BFGS: 76 15:42:21 -1754959.218071 34970212.4348 BFGS: 77 15:42:21 -1858884.491968 37115928.3236 BFGS: 78 15:42:21 -1972085.929219 39691578.9840 BFGS: 79 15:42:21 -2095936.378706 42252564.5280 BFGS: 80 15:42:22 -2230570.281485 45370940.5864 BFGS: 81 15:42:22 -2377815.274873 48426749.8344 BFGS: 82 15:42:22 -2537900.934866 52185156.0720 BFGS: 83 15:42:22 -2713576.516496 55873261.7851 BFGS: 84 15:42:23 -2905549.957848 60416888.5129 BFGS: 85 15:42:23 -3117712.266886 64941107.1549 BFGS: 86 15:42:23 -3351120.220157 70514673.0033 BFGS: 87 15:42:24 -3610744.167275 76124014.5728 BFGS: 88 15:42:24 -3897477.279160 83065584.6536 BFGS: 89 15:42:24 -4217495.871386 90042269.1511 BFGS: 90 15:42:25 -4571039.800170 98755492.8184 BFGS: 91 15:42:25 -4966113.466886 107435708.0981 BFGS: 92 15:42:25 -5402339.964899 118380120.9547 BFGS: 93 15:42:25 -5890918.781090 129239449.8536 BFGS: 94 15:42:26 -6431708.927782 143006769.9686 BFGS: 95 15:42:27 -7040771.943702 156760664.9797 BFGS: 96 15:42:27 -7718575.445025 174255615.9999 BFGS: 97 15:42:27 -8487349.375159 191893608.7365 BFGS: 98 15:42:27 -9347008.540963 214455118.2479 BFGS: 99 15:42:27 -10327864.406385 237267382.8433 BFGS: 100 15:42:28 -11427615.944845 266701814.4752 BFGS: 101 15:42:28 -12688806.026656 296425778.2591 BFGS: 102 15:42:28 -14106482.119577 335133477.6017 BFGS: 103 15:42:29 -15742809.897077 374314777.6339 BFGS: 104 15:42:30 -17591146.136540 425745609.6067 BFGS: 105 15:42:30 -19743812.784441 478232563.7552 BFGS: 106 15:42:30 -22191335.192768 547694553.6925 BFGS: 107 15:42:30 -25071262.273376 619193759.1751 BFGS: 108 15:42:30 -28365444.512922 714783391.7144 BFGS: 109 15:42:30 -32282576.223280 813773463.2163 BFGS: 110 15:42:31 -36787345.492706 947663322.0972 BFGS: 111 15:42:31 -42206127.315761 1087242872.0543 BFGS: 112 15:42:31 -48477132.825314 1278276141.1824 BFGS: 113 15:42:31 -56124859.916456 1479482730.6130 BFGS: 114 15:42:31 -65042716.972105 1758263521.2168 BFGS: 115 15:42:32 -76093865.840984 2055563249.2881 BFGS: 116 15:42:32 -89080722.848105 2473143145.2843 BFGS: 117 15:42:32 -105465467.748752 2924256715.5215 BFGS: 118 15:42:32 -124866429.454916 3567345095.2160 BFGS: 119 15:42:32 -149846815.539014 4272477346.1870 BFGS: 120 15:42:32 -179666638.221792 5293452352.4993 BFGS: 121 15:42:32 -217644118.952487 6394907071.0414 BFGS: 122 15:42:32 -264725297.838097 8064194073.9435 BFGS: 123 15:42:32 -321763479.925906 9769568749.7968 BFGS: 124 15:42:32 -398127054.599541 12580786267.6483 BFGS: 125 15:42:32 -486302481.780247 15311527608.4493 BFGS: 126 15:42:32 -614839716.185702 20242906066.1780 BFGS: 127 15:42:32 -754399387.216839 24736728960.3322 BFGS: 128 15:42:32 -979669846.488406 33802041420.4410 BFGS: 129 15:42:33 -1206718049.543486 41443048310.8749 BFGS: 130 15:42:33 -1617923837.915514 58922216378.2415 BFGS: 131 15:42:33 -2001548724.981215 72520224071.2158 BFGS: 132 15:42:33 -2785058126.562077 107994362352.1561 BFGS: 133 15:42:33 -3459298099.490760 133386088851.3055 BFGS: 134 15:42:33 -5020170067.998443 209456671814.4414 BFGS: 135 15:42:33 -6258833084.544643 259553458075.3314 BFGS: 136 15:42:33 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15:42:33 -6280805425089.029297 785464522174596.3750 BFGS: 154 15:42:33 -10577117846892.240234 1509053128724817.5000 BFGS: 155 15:42:33 -13447191896515.669922 1909174001559658.0000 BFGS: 156 15:42:33 -25616585930756.343750 4235298979045075.0000 BFGS: 157 15:42:33 -32532826045708.335938 5351605033005761.0000 BFGS: 158 15:42:33 -52135739429284.664062 9703625186933552.0000 BFGS: 159 15:42:33 -65450032557033.562500 12096788358140336.0000 BFGS: 160 15:42:33 -127003771752511.562500 27419626193255112.0000 BFGS: 161 15:42:34 -163403183570570.750000 35175934521553488.0000 BFGS: 162 15:42:34 -270258087847047.093750 66172978877357576.0000 BFGS: 163 15:42:34 -270258087851460.031250 66172978878396280.0000 BFGS: 164 15:42:35 -270258087855950.437500 66172978879457096.0000 BFGS: 165 15:42:35 -270258087860518.281250 66172978880540000.0000 BFGS: 166 15:42:35 -270258087865163.437500 66172978881645024.0000 BFGS: 167 15:42:35 -270258087869731.281250 66172978882728024.0000 BFGS: 168 15:42:35 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15:48:52 -270258130906726.437500 66172989000044784.0000 BFGS: 9978 15:48:52 -270258130910984.781250 66172989001039328.0000 BFGS: 9979 15:48:52 -270258130915397.593750 66172989002077968.0000 BFGS: 9980 15:48:52 -270258130919733.218750 66172989003094616.0000 BFGS: 9981 15:48:52 -270258130924223.656250 66172989004155464.0000 BFGS: 9982 15:48:52 -270258130928714.062500 66172989005216304.0000 BFGS: 9983 15:48:52 -270258130933204.406250 66172989006277144.0000 BFGS: 9984 15:48:52 -270258130937462.531250 66172989007271640.0000 BFGS: 9985 15:48:52 -270258130941875.593750 66172989008310376.0000 BFGS: 9986 15:48:52 -270258130946520.781250 66172989009415488.0000 BFGS: 9987 15:48:52 -270258130950469.125000 66172989010321544.0000 BFGS: 9988 15:48:52 -270258130954727.312500 66172989011316056.0000 BFGS: 9989 15:48:52 -270258130958908.093750 66172989012288504.0000 BFGS: 9990 15:48:52 -270258130963011.406250 66172989013238808.0000 BFGS: 9991 15:48:52 -270258130967501.750000 66172989014299672.0000 BFGS: 9992 15:48:52 -270258130971759.968750 66172989015294184.0000 BFGS: 9993 15:48:52 -270258130975940.593750 66172989016266528.0000 BFGS: 9994 15:48:52 -270258130980276.093750 66172989017283136.0000 BFGS: 9995 15:48:52 -270258130984611.718750 66172989018299808.0000 BFGS: 9996 15:48:52 -270258130988869.781250 66172989019294320.0000 BFGS: 9997 15:48:52 -270258130993128.125000 66172989020288856.0000 BFGS: 9998 15:48:52 -270258130997618.500000 66172989021349744.0000 BFGS: 9999 15:48:52 -270258131001954.000000 66172989022366320.0000 BFGS: 10000 15:48:52 -270258131006212.062500 66172989023360808.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7433589118547094e+17 eV/Angstrom Maximum stress component: 189879328646914.44 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Si'] basis = [[0.5 0.5 0.99782521] [0.5 0.5 0.00217479] [0. 0. 0. ]] cellpar = Cell([[1.9983817912946404, 6.919037081079204e-23, 1.257115231719651e-21], [-4.300842486270523e-23, 1.9983817912957436, -1.917619863294948e-16], [2.853897121238799e-20, -2.1342642698321086e-16, 2.138431639203846]]) forces = [[ 2.32664299e-03 -1.73996146e+01 1.74335891e+17] [-2.32664299e-03 1.73996146e+01 -1.74335891e+17] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.27790502e+01 -1.27790502e+01 1.89879329e+14 2.29557458e-02 2.90171293e-06 3.50806931e-22] energy per atom = -90086043668737.36 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: Energy per atom -90086044000000.000000 eV multiplied by 3 atoms per formula differs from energy per formula -270258130000000.0 eV by more than 0.001000 eV No parameter sets in this group successfully added a property instance. Skipping this group.