element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 11:50:59 -124.217540 103.3978 BFGS: 1 11:50:59 -260.190795 255.2498 BFGS: 2 11:50:59 -323.838731 314.2460 BFGS: 3 11:50:59 -438.873983 509.1001 BFGS: 4 11:50:59 -548.325965 569.5802 BFGS: 5 11:50:59 -632.654610 667.7246 BFGS: 6 11:50:59 -747.859204 801.7489 BFGS: 7 11:50:59 -857.275970 930.5696 BFGS: 8 11:50:59 -915.988292 980.5673 BFGS: 9 11:50:59 -953.277185 1126.8385 BFGS: 10 11:50:59 -985.278790 1182.5651 BFGS: 11 11:50:59 -1099.856527 1664.2903 BFGS: 12 11:50:59 -1126.704149 1734.9605 BFGS: 13 11:50:59 -1165.174718 1832.2489 BFGS: 14 11:50:59 -1210.010276 1947.1348 BFGS: 15 11:50:59 -1259.667713 2077.1214 BFGS: 16 11:50:59 -1299.916900 2182.0459 BFGS: 17 11:50:59 -1344.108762 2300.2949 BFGS: 18 11:50:59 -1386.054443 2411.6224 BFGS: 19 11:50:59 -1423.913576 2512.8826 BFGS: 20 11:50:59 -1459.520277 2607.9893 BFGS: 21 11:50:59 -1487.407702 2684.1389 BFGS: 22 11:50:59 -1513.672748 2756.7222 BFGS: 23 11:50:59 -1538.901494 2831.6117 BFGS: 24 11:51:00 -1567.985874 2917.2136 BFGS: 25 11:51:00 -1605.141285 3025.7199 BFGS: 26 11:51:00 -1649.479044 3157.2704 BFGS: 27 11:51:00 -1697.134148 3291.6836 BFGS: 28 11:51:00 -1724.448059 3359.1120 BFGS: 29 11:51:00 -1786.078205 3533.5263 BFGS: 30 11:51:00 -1850.784712 3708.5273 BFGS: 31 11:51:00 -1905.581911 3848.0391 BFGS: 32 11:51:00 -1958.745260 3979.9659 BFGS: 33 11:51:00 -2000.688302 4076.9994 BFGS: 34 11:51:00 -2053.828424 4210.6504 BFGS: 35 11:51:00 -2094.701120 4299.9100 BFGS: 36 11:51:00 -2154.171864 4436.0018 BFGS: 37 11:51:00 -2215.141362 4573.1557 BFGS: 38 11:51:00 -2272.376567 4699.3022 BFGS: 39 11:51:00 -2323.544752 4809.1646 BFGS: 40 11:51:00 -2369.342237 4905.6474 BFGS: 41 11:51:00 -2418.071956 5010.5150 BFGS: 42 11:51:00 -2466.042556 5109.1218 BFGS: 43 11:51:00 -2512.524263 5201.4586 BFGS: 44 11:51:00 -2557.631212 5291.0710 BFGS: 45 11:51:00 -2601.191468 5374.8770 BFGS: 46 11:51:00 -2647.293637 5462.4109 BFGS: 47 11:51:00 -2693.065571 5549.3430 BFGS: 48 11:51:00 -2732.251941 5622.9457 BFGS: 49 11:51:00 -2768.741556 5689.7754 BFGS: 50 11:51:00 -2801.752005 5749.0761 BFGS: 51 11:51:00 -2832.123588 5801.3664 BFGS: 52 11:51:00 -2860.875854 5849.1716 BFGS: 53 11:51:00 -2891.760910 5899.8223 BFGS: 54 11:51:00 -2927.136696 5957.9964 BFGS: 55 11:51:00 -2956.712902 6007.2648 BFGS: 56 11:51:00 -2981.486484 6049.3570 BFGS: 57 11:51:00 -3005.149744 6089.9418 BFGS: 58 11:51:00 -3026.590370 6127.9274 BFGS: 59 11:51:00 -3045.976165 6163.6154 BFGS: 60 11:51:00 -3068.087686 6206.0511 BFGS: 61 11:51:00 -3090.171894 6251.5006 BFGS: 62 11:51:00 -3113.062490 6297.3066 BFGS: 63 11:51:00 -3138.912932 6348.7475 BFGS: 64 11:51:00 -3170.257963 6411.7452 BFGS: 65 11:51:00 -3199.267010 6469.5611 BFGS: 66 11:51:00 -3228.282996 6527.3174 BFGS: 67 11:51:00 -3259.974557 6590.8541 BFGS: 68 11:51:00 -3297.242715 6666.5218 BFGS: 69 11:51:00 -3344.952490 6765.1783 BFGS: 70 11:51:00 -3411.939910 6907.5106 BFGS: 71 11:51:00 -3463.073205 7019.9513 BFGS: 72 11:51:00 -3496.791864 7095.6378 BFGS: 73 11:51:00 -3528.857379 7167.2557 BFGS: 74 11:51:00 -3559.833738 7236.6883 BFGS: 75 11:51:00 -3593.103625 7309.7056 BFGS: 76 11:51:00 -3626.895220 7386.5708 BFGS: 77 11:51:00 -3661.538078 7465.1975 BFGS: 78 11:51:00 -3698.768865 7549.8486 BFGS: 79 11:51:00 -3739.361291 7642.4115 BFGS: 80 11:51:00 -3784.168756 7744.8549 BFGS: 81 11:51:00 -3834.239518 7859.4851 BFGS: 82 11:51:00 -3890.866929 7989.2015 BFGS: 83 11:51:00 -3955.574177 8137.3749 BFGS: 84 11:51:00 -4030.151109 8307.9729 BFGS: 85 11:51:00 -4116.616324 8505.5122 BFGS: 86 11:51:00 -4217.234451 8735.0777 BFGS: 87 11:51:00 -4334.595274 9002.5232 BFGS: 88 11:51:00 -4454.744321 9274.5369 BFGS: 89 11:51:00 -4611.202807 9634.1910 BFGS: 90 11:51:00 -4796.205041 10056.7199 BFGS: 91 11:51:00 -5018.191688 10563.4180 BFGS: 92 11:51:00 -5273.893383 11147.7012 BFGS: 93 11:51:00 -5555.361645 11791.7641 BFGS: 94 11:51:00 -5859.629767 12489.2577 BFGS: 95 11:51:00 -6171.890912 13206.3141 BFGS: 96 11:51:00 -6484.387148 13924.9974 BFGS: 97 11:51:00 -6788.102308 14624.1987 BFGS: 98 11:51:00 -7077.023636 15289.7017 BFGS: 99 11:51:00 -7344.428097 15905.6804 BFGS: 100 11:51:00 -7584.738215 16459.2107 BFGS: 101 11:51:00 -7792.220869 16937.2853 BFGS: 102 11:51:00 -7962.362276 17329.9898 BFGS: 103 11:51:00 -8090.636836 17627.7440 BFGS: 104 11:51:00 -8173.776225 17824.8305 BFGS: 105 11:51:00 -8251.405950 18010.6857 BFGS: 106 11:51:00 -8320.010798 18173.5380 BFGS: 107 11:51:00 -8385.154116 18329.0273 BFGS: 108 11:51:00 -8447.752422 18478.0100 BFGS: 109 11:51:00 -8506.631123 18618.4649 BFGS: 110 11:51:00 -8562.854183 18752.2216 BFGS: 111 11:51:00 -8621.074756 18890.0695 BFGS: 112 11:51:00 -8679.961805 19031.9867 BFGS: 113 11:51:00 -8739.496184 19169.7718 BFGS: 114 11:51:00 -8798.707987 19310.6577 BFGS: 115 11:51:00 -8856.608501 19445.8341 BFGS: 116 11:51:00 -8914.948866 19584.2828 BFGS: 117 11:51:00 -8973.012811 19721.5526 BFGS: 118 11:51:00 -9032.866369 19864.4865 BFGS: 119 11:51:00 -9092.293578 20006.4083 BFGS: 120 11:51:00 -9151.687305 20148.4397 BFGS: 121 11:51:00 -9211.009795 20290.0673 BFGS: 122 11:51:00 -9270.526767 20432.2695 BFGS: 123 11:51:00 -9330.183072 20574.5764 BFGS: 124 11:51:00 -9389.859719 20713.4233 BFGS: 125 11:51:00 -9457.626636 20884.3715 BFGS: 126 11:51:00 -9525.552439 21056.4002 BFGS: 127 11:51:00 -9593.777748 21229.8548 BFGS: 128 11:51:00 -9662.385764 21404.9283 BFGS: 129 11:51:00 -9731.476179 21581.9083 BFGS: 130 11:51:00 -9801.129135 21761.0184 BFGS: 131 11:51:00 -9871.429622 21942.5069 BFGS: 132 11:51:00 -9942.465214 22126.6415 BFGS: 133 11:51:00 -10014.302917 22313.6218 BFGS: 134 11:51:00 -10087.023759 22503.7185 BFGS: 135 11:51:00 -10160.686566 22697.1271 BFGS: 136 11:51:00 -10235.360299 22894.0914 BFGS: 137 11:51:00 -10311.103454 23094.8077 BFGS: 138 11:51:00 -10387.971553 23299.4809 BFGS: 139 11:51:00 -10465.031285 23505.3731 BFGS: 140 11:51:01 -10543.545145 23717.5241 BFGS: 141 11:51:01 -10622.705791 23930.9231 BFGS: 142 11:51:01 -10700.896734 24144.3192 BFGS: 143 11:51:01 -10779.553799 24358.8665 BFGS: 144 11:51:01 -10857.253323 24573.0616 BFGS: 145 11:51:01 -10935.198861 24788.1433 BFGS: 146 11:51:01 -11012.230238 25002.7032 BFGS: 147 11:51:01 -11089.330301 25217.9049 BFGS: 148 11:51:01 -11165.837782 25433.0531 BFGS: 149 11:51:01 -11241.494135 25647.3165 BFGS: 150 11:51:01 -11317.402368 25862.4835 BFGS: 151 11:51:01 -11392.294133 26076.7488 BFGS: 152 11:51:01 -11467.365133 26291.8199 BFGS: 153 11:51:01 -11541.604166 26506.2155 BFGS: 154 11:51:01 -11615.982428 26721.3725 BFGS: 155 11:51:01 -11689.741078 26936.1665 BFGS: 156 11:51:01 -11763.614020 27151.7094 BFGS: 157 11:51:01 -11837.078123 27367.2207 BFGS: 158 11:51:01 -11910.641139 27583.4833 BFGS: 159 11:51:01 -11983.974658 27800.0039 BFGS: 160 11:51:01 -12057.400494 28017.2813 BFGS: 161 11:51:01 -12130.714904 28235.0142 BFGS: 162 11:51:01 -12204.119412 28453.5125 BFGS: 163 11:51:01 -12277.477708 28672.5650 BFGS: 164 11:51:01 -12350.935674 28892.3937 BFGS: 165 11:51:01 -12424.372605 29112.8121 BFGS: 166 11:51:01 -12497.924794 29334.0172 BFGS: 167 11:51:01 -12571.466537 29555.8159 BFGS: 168 11:51:01 -12645.137734 29778.4114 BFGS: 169 11:51:01 -12718.796336 30001.5835 BFGS: 170 11:51:01 -12792.603110 30225.5658 BFGS: 171 11:51:01 -12866.376086 30450.0802 BFGS: 172 11:51:01 -12940.329407 30675.4350 BFGS: 173 11:51:01 -13014.212760 30901.2507 BFGS: 174 11:51:01 -13088.316673 31127.9576 BFGS: 175 11:51:01 -13162.301800 31355.0285 BFGS: 176 11:51:01 -13236.545410 31583.0539 BFGS: 177 11:51:01 -13310.646285 31811.2949 BFGS: 178 11:51:01 -13384.539019 32039.2738 BFGS: 179 11:51:01 -13458.854368 32269.1139 BFGS: 180 11:51:01 -13533.228758 32499.5056 BFGS: 181 11:51:01 -13607.639757 32730.4546 BFGS: 182 11:51:01 -13682.129200 32962.0255 BFGS: 183 11:51:01 -13756.628077 33194.1206 BFGS: 184 11:51:01 -13831.228960 33426.8750 BFGS: 185 11:51:01 -13905.796145 33660.0876 BFGS: 186 11:51:01 -13980.520765 33894.0413 BFGS: 187 11:51:01 -14055.118943 34128.3112 BFGS: 188 11:51:01 -14130.000368 34363.5170 BFGS: 189 11:51:01 -14204.551994 34598.7155 BFGS: 190 11:51:01 -14279.674818 34835.2983 BFGS: 191 11:51:01 -14354.051361 35071.2150 BFGS: 192 11:51:01 -14429.494119 35309.2869 BFGS: 193 11:51:01 -14503.712504 35545.9291 BFGS: 194 11:51:01 -14579.263348 35785.1760 BFGS: 195 11:51:01 -14653.649271 36023.0701 BFGS: 196 11:51:01 -14729.103157 36263.1650 BFGS: 197 11:51:01 -14803.646739 36502.2746 BFGS: 198 11:51:01 -14879.302268 36743.6056 BFGS: 199 11:51:01 -14952.265149 36980.4194 BFGS: 200 11:51:01 -15026.203234 37219.7574 BFGS: 201 11:51:01 -15102.032591 37462.7101 BFGS: 202 11:51:01 -15176.278707 37703.3416 BFGS: 203 11:51:01 -15248.946358 37940.8300 BFGS: 204 11:51:01 -15324.642983 38185.1978 BFGS: 205 11:51:01 -15399.848237 38428.9634 BFGS: 206 11:51:01 -15475.290826 38673.5232 BFGS: 207 11:51:01 -15550.659063 38918.3501 BFGS: 208 11:51:01 -15626.334568 39164.0019 BFGS: 209 11:51:01 -15701.344957 39409.1316 BFGS: 210 11:51:01 -15777.027655 39655.8112 BFGS: 211 11:51:01 -15852.423020 39902.4328 BFGS: 212 11:51:01 -15928.009762 40149.7305 BFGS: 213 11:51:01 -16003.533033 40397.3110 BFGS: 214 11:51:01 -16079.111544 40645.3233 BFGS: 215 11:51:01 -16154.687015 40893.6769 BFGS: 216 11:51:01 -16230.273081 41142.3605 BFGS: 217 11:51:01 -16305.865808 41391.3522 BFGS: 218 11:51:01 -16381.452196 41640.5996 BFGS: 219 11:51:01 -16457.038562 41890.0903 BFGS: 220 11:51:01 -16532.602981 42139.7637 BFGS: 221 11:51:01 -16608.150645 42389.6030 BFGS: 222 11:51:01 -16683.670510 42639.5512 BFGS: 223 11:51:01 -16759.161656 42889.5825 BFGS: 224 11:51:01 -16834.614130 43139.6467 BFGS: 225 11:51:02 -16910.023586 43389.7132 BFGS: 226 11:51:02 -16985.378225 43639.7398 BFGS: 227 11:51:02 -17060.681321 43889.7011 BFGS: 228 11:51:02 -17135.920901 44139.5567 BFGS: 229 11:51:02 -17211.099199 44389.2837 BFGS: 230 11:51:02 -17286.209115 44638.8495 BFGS: 231 11:51:02 -17361.244336 44888.7344 BFGS: 232 11:51:02 -17434.331054 45132.2786 BFGS: 233 11:51:02 -17505.013031 45367.8202 BFGS: 234 11:51:02 -17573.376690 45595.6473 BFGS: 235 11:51:02 -17639.529123 45816.0998 BFGS: 236 11:51:02 -17703.585770 46029.5467 BFGS: 237 11:51:02 -17765.651253 46236.3222 BFGS: 238 11:51:02 -17825.874166 46436.9379 BFGS: 239 11:51:02 -17884.311346 46631.5595 BFGS: 240 11:51:02 -17941.130606 46820.7704 BFGS: 241 11:51:02 -17993.340422 46993.7657 BFGS: 242 11:51:02 -18044.127206 47162.7432 BFGS: 243 11:51:02 -18096.018501 47335.2810 BFGS: 244 11:51:02 -18145.680328 47500.8356 BFGS: 245 11:51:02 -18219.537229 47761.2690 BFGS: 246 11:51:02 -18289.507230 48000.0261 BFGS: 247 11:51:02 -18362.674357 48248.4037 BFGS: 248 11:51:02 -18436.411290 48509.9847 BFGS: 249 11:51:02 -18510.335395 48770.9268 BFGS: 250 11:51:02 -18585.656155 49033.7875 BFGS: 251 11:51:02 -18659.984904 49295.2355 BFGS: 252 11:51:02 -18734.167882 49549.5524 BFGS: 253 11:51:02 -18807.939969 49805.6500 BFGS: 254 11:51:02 -18881.348349 50054.3972 BFGS: 255 11:51:02 -18954.439371 50302.3034 BFGS: 256 11:51:02 -19027.304016 50547.9343 BFGS: 257 11:51:02 -19099.939418 50791.5623 BFGS: 258 11:51:02 -19172.463074 51034.5847 BFGS: 259 11:51:02 -19244.868203 51276.3926 BFGS: 260 11:51:02 -19317.219173 51517.8200 BFGS: 261 11:51:02 -19389.530932 51758.7992 BFGS: 262 11:51:02 -19461.887410 52000.5391 BFGS: 263 11:51:02 -19533.336618 52232.4324 BFGS: 264 11:51:02 -19606.265618 52487.0883 BFGS: 265 11:51:02 -19678.424265 52750.9416 BFGS: 266 11:51:02 -19750.316944 52984.5661 BFGS: 267 11:51:02 -19822.766705 53225.9201 BFGS: 268 11:51:02 -19895.291040 53467.6076 BFGS: 269 11:51:02 -19967.836653 53709.1989 BFGS: 270 11:51:02 -20040.441114 53951.0077 BFGS: 271 11:51:02 -20113.103501 54193.0089 BFGS: 272 11:51:02 -20185.830207 54435.2378 BFGS: 273 11:51:02 -20258.623481 54677.7207 BFGS: 274 11:51:02 -20331.491365 54920.4822 BFGS: 275 11:51:02 -20404.439497 55163.5404 BFGS: 276 11:51:02 -20477.470955 55406.9136 BFGS: 277 11:51:02 -20550.591079 55650.6181 BFGS: 278 11:51:02 -20623.801203 55894.6703 BFGS: 279 11:51:02 -20697.106207 56139.0827 BFGS: 280 11:51:02 -20770.509520 56383.8679 BFGS: 281 11:51:02 -20844.015781 56629.0383 BFGS: 282 11:51:02 -20917.626934 56874.6068 BFGS: 283 11:51:02 -20991.346206 57120.5841 BFGS: 284 11:51:02 -21065.178344 57366.9831 BFGS: 285 11:51:02 -21139.123968 57613.8131 BFGS: 286 11:51:02 -21213.188938 57861.0855 BFGS: 287 11:51:02 -21287.375095 58108.8119 BFGS: 288 11:51:02 -21361.685524 58357.0014 BFGS: 289 11:51:02 -21436.107048 58605.7059 BFGS: 290 11:51:02 -21510.402018 58852.3453 BFGS: 291 11:51:02 -21585.310596 59104.3939 BFGS: 292 11:51:02 -21660.032470 59352.9584 BFGS: 293 11:51:02 -21735.128489 59605.1316 BFGS: 294 11:51:02 -21810.124933 59854.9105 BFGS: 295 11:51:02 -21885.550932 60108.6107 BFGS: 296 11:51:02 -21960.848927 60359.4214 BFGS: 297 11:51:02 -22036.509139 60613.7132 BFGS: 298 11:51:02 -22112.116256 60865.7921 BFGS: 299 11:51:02 -22188.050250 61120.8648 BFGS: 300 11:51:02 -22263.971276 61374.1837 BFGS: 301 11:51:02 -22340.207842 61630.3022 BFGS: 302 11:51:02 -22416.446640 61884.7959 BFGS: 303 11:51:02 -22493.006691 62142.1668 BFGS: 304 11:51:02 -22569.561063 62397.7418 BFGS: 305 11:51:02 -22646.463707 62656.5848 BFGS: 306 11:51:02 -22723.326821 62913.0576 BFGS: 307 11:51:02 -22800.597804 63173.7130 BFGS: 308 11:51:02 -22877.739908 63430.9991 BFGS: 309 11:51:02 -22955.419630 63694.2529 BFGS: 310 11:51:02 -23032.742269 63951.1094 BFGS: 311 11:51:02 -23110.892514 64219.0386 BFGS: 312 11:51:02 -23189.308833 64483.5592 BFGS: 313 11:51:02 -23265.067528 64725.9404 BFGS: 314 11:51:02 -23340.789862 64968.4840 BFGS: 315 11:51:02 -23416.473759 65211.0254 BFGS: 316 11:51:02 -23492.159617 65453.9135 BFGS: 317 11:51:02 -23567.873519 65697.3907 BFGS: 318 11:51:02 -23643.634581 65941.6355 BFGS: 319 11:51:02 -23719.450480 66186.7919 BFGS: 320 11:51:02 -23795.335299 66432.9865 BFGS: 321 11:51:02 -23871.294101 66680.3492 BFGS: 322 11:51:02 -23938.516665 66900.1346 BFGS: 323 11:51:02 -23994.702869 67084.7191 BFGS: 324 11:51:02 -24041.550392 67239.7247 BFGS: 325 11:51:02 -24080.099666 67368.5787 BFGS: 326 11:51:02 -24124.580449 67516.8859 BFGS: 327 11:51:02 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-3245020672.812397 32164196798.3848 BFGS: 1847 11:51:28 -3308751138.303521 33156238455.1718 BFGS: 1848 11:51:28 -3377728776.634084 34267758388.9409 BFGS: 1849 11:51:28 -3451221085.317926 35500214601.0167 BFGS: 1850 11:51:28 -3526807152.383031 36829261683.5978 BFGS: 1851 11:51:28 -3598294337.115320 38168091005.7705 BFGS: 1852 11:51:28 -3658312564.302817 39394479717.9903 BFGS: 1853 11:51:28 -3702392565.560527 40440336389.7579 BFGS: 1854 11:51:28 -3740535889.449010 41229602261.9293 BFGS: 1855 11:51:28 -3819107025.586183 42335270994.3008 BFGS: 1856 11:51:28 -3868379115.390756 43276544707.4184 BFGS: 1857 11:51:28 -3926182110.656006 44331348249.2421 BFGS: 1858 11:51:28 -3977445759.860485 45317466318.2478 BFGS: 1859 11:51:28 -4027193330.495860 46279993765.9321 BFGS: 1860 11:51:28 -4073903712.931559 47210844775.5509 BFGS: 1861 11:51:28 -4118390533.505588 48111296390.9365 BFGS: 1862 11:51:28 -4160529094.173148 48995344756.0040 BFGS: 1863 11:51:28 -4200310333.459883 49857901292.1689 BFGS: 1864 11:51:28 -4237694864.002893 50726861397.8270 BFGS: 1865 11:51:28 -4277842072.815996 51664343236.1330 BFGS: 1866 11:51:28 -4312908801.779506 52468914723.5886 BFGS: 1867 11:51:28 -4349550823.320893 53332117449.9824 BFGS: 1868 11:51:28 -4389281635.581911 54259468002.2186 BFGS: 1869 11:51:28 -4428308432.810905 55203600532.5330 BFGS: 1870 11:51:28 -4466306358.561782 56115188953.3018 BFGS: 1871 11:51:28 -4500445699.442979 56893647460.4373 BFGS: 1872 11:51:28 -4528691525.922756 57235548104.7145 BFGS: 1873 11:51:28 -4550355596.956446 57748764343.8644 BFGS: 1874 11:51:28 -4592019685.996446 58893905270.7812 BFGS: 1875 11:51:28 -4639403020.347050 60060183719.6426 BFGS: 1876 11:51:29 -4700031910.254824 61537471775.9445 BFGS: 1877 11:51:29 -4785948219.731751 62941178060.9591 BFGS: 1878 11:51:29 -4861646410.121803 64376728183.9111 BFGS: 1879 11:51:29 -4907172940.475115 65029781393.8120 BFGS: 1880 11:51:29 -4938596727.953922 65523079797.3290 BFGS: 1881 11:51:29 -4968927604.265356 66013831738.6930 BFGS: 1882 11:51:29 -5001184100.151755 66526748085.0207 BFGS: 1883 11:51:29 -5036788256.822839 67078130256.1114 BFGS: 1884 11:51:29 -5077065438.597777 67684602987.9663 BFGS: 1885 11:51:29 -5123730107.981923 68367752844.3879 BFGS: 1886 11:51:29 -5179298300.931690 69158686722.3753 BFGS: 1887 11:51:29 -5247893189.475234 70107538044.2878 BFGS: 1888 11:51:29 -5337247352.143621 71307168789.7884 BFGS: 1889 11:51:29 -5438546543.879885 72623496163.7854 BFGS: 1890 11:51:29 -5543459567.906052 73932445709.1375 BFGS: 1891 11:51:29 -5651995864.138457 75206409826.9927 BFGS: 1892 11:51:29 -5763423444.366246 76365483357.1886 BFGS: 1893 11:51:29 -5867438048.491188 77073455337.3244 BFGS: 1894 11:51:29 -5969315993.312503 77651996823.9019 BFGS: 1895 11:51:29 -6083437493.888641 78261835562.0061 BFGS: 1896 11:51:29 -6168100650.472231 79354995120.6240 BFGS: 1897 11:51:29 -6290697339.654964 81101976655.6068 BFGS: 1898 11:51:29 -6417912524.320132 82965522783.1690 BFGS: 1899 11:51:29 -6549441826.854398 84895964221.1266 BFGS: 1900 11:51:29 -6685427556.648894 86887771628.8282 BFGS: 1901 11:51:29 -6826061535.043119 88942537480.5167 BFGS: 1902 11:51:29 -6971459884.640877 91062278951.9363 BFGS: 1903 11:51:29 -7121772450.215003 93249536109.3766 BFGS: 1904 11:51:29 -7277155140.465898 95506919812.2994 BFGS: 1905 11:51:29 -7437780217.399281 97837225805.1095 BFGS: 1906 11:51:29 -7603829959.297467 100243381122.7007 BFGS: 1907 11:51:29 -7775499444.877882 102728481825.1234 BFGS: 1908 11:51:29 -7952994991.023747 105295781742.6655 BFGS: 1909 11:51:29 -8136535661.705985 107948711456.1712 BFGS: 1910 11:51:29 -8326352846.750869 110690876729.9145 BFGS: 1911 11:51:29 -8522691453.081066 113526072926.1725 BFGS: 1912 11:51:29 -8725809831.128351 116458286309.1271 BFGS: 1913 11:51:29 -8935980957.968670 119491707512.7662 BFGS: 1914 11:51:29 -9153492433.809532 122630732844.1636 BFGS: 1915 11:51:29 -9378647852.085361 125879978512.2263 BFGS: 1916 11:51:29 -9611766611.109854 129244279087.6865 BFGS: 1917 11:51:29 -9853185779.879692 132728704937.5556 BFGS: 1918 11:51:29 -10103259190.399649 136338552200.0311 BFGS: 1919 11:51:29 -10362360672.765577 140079370716.0103 BFGS: 1920 11:51:29 -10630880762.060129 143956929130.0785 BFGS: 1921 11:51:29 -10909234487.494736 147977281132.6599 BFGS: 1922 11:51:29 -11197849117.941349 152146644176.9724 BFGS: 1923 11:51:29 -11497190585.534327 156471629082.3152 BFGS: 1924 11:51:29 -11807710407.957630 160958743561.1566 BFGS: 1925 11:51:30 -12129966403.396194 165615456057.6158 BFGS: 1926 11:51:30 -12464339707.803852 170447645572.4309 BFGS: 1927 11:51:30 -12811747306.733723 175465866129.8724 BFGS: 1928 11:51:30 -13171751994.993231 180668722197.1213 BFGS: 1929 11:51:30 -13547889411.597513 186089139764.2419 BFGS: 1930 11:51:30 -13931873098.291248 191658058151.8238 BFGS: 1931 11:51:30 -14353931464.605810 197634407835.5528 BFGS: 1932 11:51:30 -14578468145.811991 201047429705.8280 BFGS: 1933 11:51:30 -14819750977.144712 203961717462.7088 BFGS: 1934 11:51:30 -14949904786.190821 206103754622.8226 BFGS: 1935 11:51:30 -15466552860.627811 212859696115.5176 BFGS: 1936 11:51:30 -15916971838.627983 219790946702.4630 BFGS: 1937 11:51:30 -16186657570.375494 222671387774.3085 BFGS: 1938 11:51:30 -16664269870.632660 231734605502.4314 BFGS: 1939 11:51:30 -16881856265.366037 233829919648.7281 BFGS: 1940 11:51:30 -17423654917.289780 242522383765.9324 BFGS: 1941 11:51:30 -17829967432.515724 247647716973.1576 BFGS: 1942 11:51:30 -18397737301.706184 255798758810.7392 BFGS: 1943 11:51:30 -18940407560.371887 262874822027.5205 BFGS: 1944 11:51:30 -19542292704.375771 271052009055.4085 BFGS: 1945 11:51:30 -20156810151.635494 278905426982.2800 BFGS: 1946 11:51:30 -20801215923.833958 287207689877.7814 BFGS: 1947 11:51:30 -21460660527.775734 295181571255.7759 BFGS: 1948 11:51:30 -22159448538.807331 303473541349.1058 BFGS: 1949 11:51:30 -22845621074.129749 310818390369.1299 BFGS: 1950 11:51:30 -23641729507.173126 318585334919.6192 BFGS: 1951 11:51:30 -24455405940.639549 324053420886.9346 BFGS: 1952 11:51:30 -25079766663.190968 329516972670.9240 BFGS: 1953 11:51:30 -25390785446.910160 332272555846.5782 BFGS: 1954 11:51:30 -25951876889.646942 335415656250.9610 BFGS: 1955 11:51:30 -26463523840.944683 338555740412.9670 BFGS: 1956 11:51:30 -26946036074.136879 341652558175.5802 BFGS: 1957 11:51:30 -27422851644.890392 344654877467.6983 BFGS: 1958 11:51:30 -27911411227.104958 347825348879.4620 BFGS: 1959 11:51:30 -28419698403.262863 351207940276.0862 BFGS: 1960 11:51:30 -28956245865.591366 354850165564.2894 BFGS: 1961 11:51:30 -29527454761.037552 358753362840.8572 BFGS: 1962 11:51:30 -30137927941.324211 362894813232.7731 BFGS: 1963 11:51:30 -30790949079.671219 367246056635.8911 BFGS: 1964 11:51:30 -31489401891.561764 371791560626.5993 BFGS: 1965 11:51:30 -32236265532.114487 376532391275.4621 BFGS: 1966 11:51:30 -33034926347.951916 381483299355.4706 BFGS: 1967 11:51:30 -33889504859.854065 386669457527.6381 BFGS: 1968 11:51:30 -34805178752.036545 392125475862.9938 BFGS: 1969 11:51:30 -35788159354.525070 397896106682.7537 BFGS: 1970 11:51:30 -36844615783.780701 404033663162.7808 BFGS: 1971 11:51:30 -37977567426.745346 410577074740.2789 BFGS: 1972 11:51:30 -39071221240.763657 416866670213.0989 BFGS: 1973 11:51:30 -39599305659.631905 419753324212.8478 BFGS: 1974 11:51:30 -40090826574.248245 422065828962.8988 BFGS: 1975 11:51:30 -40528443067.166466 424826232109.3698 BFGS: 1976 11:51:30 -41036078159.224159 429002562693.2762 BFGS: 1977 11:51:30 -41612644323.312057 434111268132.6503 BFGS: 1978 11:51:30 -42419794817.252968 441453021889.3483 BFGS: 1979 11:51:31 -43407704774.813683 450213739199.5255 BFGS: 1980 11:51:31 -44960906111.152359 455116864594.8334 BFGS: 1981 11:51:31 -45953569721.085129 458980392467.6050 BFGS: 1982 11:51:31 -46669820897.901817 461309519426.7783 BFGS: 1983 11:51:31 -47736770466.884293 476874475873.9662 BFGS: 1984 11:51:31 -49335499081.102386 497930283207.0283 BFGS: 1985 11:51:31 -50633475450.137512 519792946580.4050 BFGS: 1986 11:51:31 -51722188354.055168 539473346489.0129 BFGS: 1987 11:51:31 -52642189225.705406 558929708252.0088 BFGS: 1988 11:51:31 -53530296741.772224 580860272441.3500 BFGS: 1989 11:51:31 -54321093511.250443 600839828915.4701 BFGS: 1990 11:51:31 -55076580917.291168 618290506646.5181 BFGS: 1991 11:51:31 -55777141300.458664 633703407571.7430 BFGS: 1992 11:51:31 -56489817518.968330 648394126588.9656 BFGS: 1993 11:51:31 -57209045426.871010 662701956563.4860 BFGS: 1994 11:51:31 -57959786995.267952 677265023986.3241 BFGS: 1995 11:51:31 -58746798124.098213 692285022918.4260 BFGS: 1996 11:51:31 -59583797944.876694 708081319632.9305 BFGS: 1997 11:51:31 -60481664976.974907 724874305037.6639 BFGS: 1998 11:51:31 -61455722778.621666 742961426473.1840 BFGS: 1999 11:51:31 -62505513000.643021 762327620927.9420 BFGS: 2000 11:51:31 -63555170068.301674 781563453254.8826 BFGS: 2001 11:51:31 -64605988148.439552 800683165778.0291 BFGS: 2002 11:51:31 -65659141637.194214 819709209902.1670 BFGS: 2003 11:51:31 -66716215524.742607 838676706154.1537 BFGS: 2004 11:51:31 -67778937440.255554 857623121416.7396 BFGS: 2005 11:51:31 -68849200993.280151 876588938228.8356 BFGS: 2006 11:51:31 -69928989552.615250 895615620022.4761 BFGS: 2007 11:51:31 -71020335158.277954 914744858259.7440 BFGS: 2008 11:51:31 -72125280203.359253 934017784286.9130 BFGS: 2009 11:51:31 -73245855674.230515 953474619635.8784 BFGS: 2010 11:51:31 -74384071320.712463 973154578340.5387 BFGS: 2011 11:51:31 -75541915985.046204 993095993550.9956 BFGS: 2012 11:51:31 -76721364455.687775 1013336572234.8375 BFGS: 2013 11:51:31 -77924387904.525421 1033913713408.9519 BFGS: 2014 11:51:31 -79152965456.659027 1054864835910.6895 BFGS: 2015 11:51:31 -80409095108.667038 1076227679904.6047 BFGS: 2016 11:51:31 -81694802805.219238 1098040561816.5610 BFGS: 2017 11:51:31 -83012148798.160583 1120342567563.5254 BFGS: 2018 11:51:31 -84363230669.220673 1143173678220.0886 BFGS: 2019 11:51:31 -85750182401.363266 1166574819858.1890 BFGS: 2020 11:51:31 -87175168750.243011 1190587830725.5735 BFGS: 2021 11:51:31 -88640373777.615784 1215255331348.7703 BFGS: 2022 11:51:31 -90147982121.168213 1240620476872.6040 BFGS: 2023 11:51:31 -91700150810.036728 1266726563572.5415 BFGS: 2024 11:51:31 -93298968555.598328 1293616442744.1531 BFGS: 2025 11:51:31 -94946398111.885178 1321331682020.9990 BFGS: 2026 11:51:31 -96644195575.262375 1349911379923.0156 BFGS: 2027 11:51:31 -98393797977.956467 1379390514739.7610 BFGS: 2028 11:51:32 -100196166327.938232 1409797646243.4067 BFGS: 2029 11:51:32 -102051565985.399017 1441151711888.2859 BFGS: 2030 11:51:32 -103959257056.605774 1473457571445.1589 BFGS: 2031 11:51:32 -105917053138.776108 1506699748871.9670 BFGS: 2032 11:51:32 -107920682837.664490 1540833631835.1497 BFGS: 2033 11:51:32 -109962844777.817734 1575772952095.9727 BFGS: 2034 11:51:32 -112031762512.107529 1611371918944.7517 BFGS: 2035 11:51:32 -114108862800.604828 1647399652004.9297 BFGS: 2036 11:51:32 -116164756117.216553 1683505093054.1682 BFGS: 2037 11:51:32 -118151476314.400833 1719180499952.1877 BFGS: 2038 11:51:32 -119985443285.867294 1753831152764.9297 BFGS: 2039 11:51:32 -121518420875.715988 1788281406736.4844 BFGS: 2040 11:51:32 -123037488692.032059 1830671265024.0354 BFGS: 2041 11:51:32 -124865063747.889771 1913184089193.6475 BFGS: 2042 11:51:32 -127321342179.460541 2079824139204.7100 BFGS: 2043 11:51:32 -129788724487.453079 2116808871054.8560 BFGS: 2044 11:51:32 -143830443773.788361 2659632002682.9971 BFGS: 2045 11:51:32 -151763602964.877991 2843453391899.8750 BFGS: 2046 11:51:32 -164273882286.155334 3094683182809.9072 BFGS: 2047 11:51:32 -173987044182.678467 3324608169937.3018 BFGS: 2048 11:51:32 -180307319315.529694 3439365569863.6494 BFGS: 2049 11:51:32 -188238103206.344788 3703184454844.1328 BFGS: 2050 11:51:32 -195638374589.408112 3888367868766.3916 BFGS: 2051 11:51:32 -206444032281.061737 4300812326631.4878 BFGS: 2052 11:51:32 -217506830311.542297 4852976646134.1172 BFGS: 2053 11:51:32 -236303934527.421112 5545156364009.6934 BFGS: 2054 11:51:32 -253316286515.703949 6140605434209.4160 BFGS: 2055 11:51:32 -271684767747.653168 6795252248573.3516 BFGS: 2056 11:51:32 -292039758982.467773 7549073846673.7383 BFGS: 2057 11:51:32 -313780797971.832703 8386484241792.2520 BFGS: 2058 11:51:32 -336643710890.587402 9307531403401.9707 BFGS: 2059 11:51:32 -356795898932.651794 10145255703087.1641 BFGS: 2060 11:51:32 -375433783144.335266 10960933231757.7090 BFGS: 2061 11:51:32 -390982834061.298096 11646633604242.2520 BFGS: 2062 11:51:32 -405653803780.710144 12362490134991.0254 BFGS: 2063 11:51:32 -417308682603.241028 12887625664811.7207 BFGS: 2064 11:51:32 -433256269248.662720 14231727354690.5957 BFGS: 2065 11:51:32 -444035835011.076233 14805530826414.9727 BFGS: 2066 11:51:32 -454564361922.203735 15349428467016.4375 BFGS: 2067 11:51:32 -465103026407.566711 15892669198890.0430 BFGS: 2068 11:51:32 -475794616718.877808 16441622553853.7129 BFGS: 2069 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-15823388978851980.000000 1902315148947539456.0000 BFGS: 9996 11:54:15 -15823794356352836.000000 1902371993260004096.0000 BFGS: 9997 11:54:15 -15824199701623808.000000 1902428833295355136.0000 BFGS: 9998 11:54:15 -15824605036698712.000000 1902485672143232000.0000 BFGS: 9999 11:54:15 -15825010408193118.000000 1902542516340425216.0000 BFGS: 10000 11:54:15 -15825415813820738.000000 1902599365565542912.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.99168170918214e+18 eV/Angstrom Maximum stress component: 1871660094303786.8 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.16975589e-01 0.00000000e+00 8.05308421e-01] [6.83024411e-01 1.00000000e+00 1.94691579e-01] [8.16975589e-01 5.00000000e-01 8.05308421e-01] [1.83024411e-01 5.00000000e-01 1.94691579e-01] [3.17271480e-01 1.66228792e-18 7.14418877e-01] [6.82728520e-01 1.00000000e+00 2.85581123e-01] [8.17271480e-01 5.00000000e-01 7.14418877e-01] [1.82728520e-01 5.00000000e-01 2.85581123e-01] [9.10161111e-01 5.00964970e-01 1.57357550e-01] [8.98388891e-02 5.00964970e-01 8.42642450e-01] [4.10161111e-01 9.64970312e-04 1.57357550e-01] [5.89838889e-01 9.64970312e-04 8.42642450e-01] [8.98388891e-02 4.99035030e-01 8.42642450e-01] [9.10161111e-01 4.99035030e-01 1.57357550e-01] [5.89838889e-01 9.99035030e-01 8.42642450e-01] [4.10161111e-01 9.99035030e-01 1.57357550e-01]] cellpar = Cell([[3.304087649756958, -4.364599755588902e-15, 6.71226831131195], [1.3562108963449084e-16, 3.0813890672230646, 2.9100585338831324e-15], [-3.539869859927568, 4.375464268764557e-15, -2.208371235078687]]) forces = [[ 7.57975039e+05 -9.37158303e-10 4.77202796e+05] [-7.57975039e+05 9.37158303e-10 -4.77202796e+05] [ 7.57975039e+05 -9.37158303e-10 4.77202796e+05] [-7.57975039e+05 9.37158303e-10 -4.77202796e+05] [-7.60493493e+05 9.40202511e-10 -4.77634594e+05] [ 7.60493493e+05 -9.40202511e-10 4.77634594e+05] [-7.60493493e+05 9.40202511e-10 -4.77634594e+05] [ 7.60493493e+05 -9.40202511e-10 4.77634594e+05] [ 1.07445260e+03 -3.99168171e+18 -3.57312727e+03] [-1.42582415e+03 -3.99168171e+18 -3.96634741e+03] [ 1.07445260e+03 -3.99168171e+18 -3.57312727e+03] [-1.42582415e+03 -3.99168171e+18 -3.96634741e+03] [-1.07445260e+03 3.99168171e+18 3.57312727e+03] [ 1.42582415e+03 3.99168171e+18 3.96634741e+03] [-1.07445260e+03 3.99168171e+18 3.57312727e+03] [ 1.42582415e+03 3.99168171e+18 3.96634741e+03]] stress = [1.95005081e+04 1.87166009e+15 7.60373054e+03 1.50466206e+00 1.21820730e+04 5.29168893e-01] energy per atom = -989088488363796.1 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0