element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:20:23 -39.315920 103.0496 BFGS: 1 16:20:23 -77.321925 270.9376 BFGS: 2 16:20:23 -136.545790 519.1360 BFGS: 3 16:20:23 -189.619870 729.2915 BFGS: 4 16:20:23 -341.712802 1360.2343 BFGS: 5 16:20:23 -357.963373 1427.5672 BFGS: 6 16:20:23 -379.638369 1498.3787 BFGS: 7 16:20:23 -552.865005 2252.1720 BFGS: 8 16:20:23 -712.676510 2938.9543 BFGS: 9 16:20:23 -787.001144 3276.2868 BFGS: 10 16:20:23 -844.260782 3510.4120 BFGS: 11 16:20:23 -883.506873 3670.3520 BFGS: 12 16:20:23 -934.722418 3882.6949 BFGS: 13 16:20:23 -986.907458 4098.6113 BFGS: 14 16:20:23 -1073.598268 4462.9214 BFGS: 15 16:20:23 -1199.866675 5005.2166 BFGS: 16 16:20:23 -1243.284245 5196.2237 BFGS: 17 16:20:23 -1270.211439 5314.1415 BFGS: 18 16:20:23 -1299.043715 5439.3810 BFGS: 19 16:20:23 -1326.725024 5560.4339 BFGS: 20 16:20:23 -1366.448457 5737.1626 BFGS: 21 16:20:23 -1407.571488 5918.7446 BFGS: 22 16:20:23 -1454.379600 6125.2765 BFGS: 23 16:20:23 -1500.205103 6327.1741 BFGS: 24 16:20:23 -1546.070745 6528.7647 BFGS: 25 16:20:23 -1594.486021 6740.7678 BFGS: 26 16:20:23 -1645.368841 6962.2261 BFGS: 27 16:20:23 -1691.380278 7161.0476 BFGS: 28 16:20:23 -1740.101513 7371.6333 BFGS: 29 16:20:23 -1793.072432 7601.0640 BFGS: 30 16:20:23 -1850.062954 7848.4222 BFGS: 31 16:20:23 -1911.923322 8117.5507 BFGS: 32 16:20:23 -1978.388638 8407.4052 BFGS: 33 16:20:23 -2050.008076 8720.5079 BFGS: 34 16:20:23 -2126.578200 9056.1623 BFGS: 35 16:20:23 -2208.682088 9417.1015 BFGS: 36 16:20:23 -2291.288469 9782.7426 BFGS: 37 16:20:23 -2346.627019 10026.4985 BFGS: 38 16:20:23 -2430.741822 10411.1942 BFGS: 39 16:20:23 -2534.159628 10874.3975 BFGS: 40 16:20:23 -2640.120740 11353.9131 BFGS: 41 16:20:23 -2750.487586 11840.1844 BFGS: 42 16:20:23 -2843.976768 12233.8749 BFGS: 43 16:20:23 -2967.032792 12819.3786 BFGS: 44 16:20:23 -3095.304192 13445.1108 BFGS: 45 16:20:23 -3235.457840 14136.0272 BFGS: 46 16:20:23 -3389.045585 14900.9479 BFGS: 47 16:20:23 -3559.027360 15759.0684 BFGS: 48 16:20:23 -3724.782545 16603.4021 BFGS: 49 16:20:23 -3869.882621 17344.6930 BFGS: 50 16:20:23 -3978.024563 17880.7110 BFGS: 51 16:20:23 -4070.641949 18380.3689 BFGS: 52 16:20:23 -4167.346069 18892.5347 BFGS: 53 16:20:23 -4265.694209 19410.7259 BFGS: 54 16:20:23 -4368.502755 19941.9449 BFGS: 55 16:20:23 -4483.741212 20509.2015 BFGS: 56 16:20:23 -4614.301801 21045.4482 BFGS: 57 16:20:23 -4723.955536 21590.4136 BFGS: 58 16:20:23 -4851.814164 22192.3231 BFGS: 59 16:20:23 -5000.751790 22839.4809 BFGS: 60 16:20:23 -5285.669875 23810.7175 BFGS: 61 16:20:23 -5615.310477 24922.0279 BFGS: 62 16:20:23 -6002.949277 26208.3289 BFGS: 63 16:20:23 -6467.554909 27704.3723 BFGS: 64 16:20:23 -7026.581825 29398.9245 BFGS: 65 16:20:23 -7697.610411 31189.1684 BFGS: 66 16:20:23 -8173.873076 32103.8900 BFGS: 67 16:20:23 -8735.038181 32959.5025 BFGS: 68 16:20:23 -9374.709199 33575.8881 BFGS: 69 16:20:23 -10025.824134 33791.1187 BFGS: 70 16:20:23 -10641.174160 33953.5956 BFGS: 71 16:20:23 -11239.500454 37744.2983 BFGS: 72 16:20:24 -11835.345375 41575.5011 BFGS: 73 16:20:24 -12435.998942 45492.4057 BFGS: 74 16:20:24 -12958.704899 48950.9275 BFGS: 75 16:20:24 -13434.783916 52140.9608 BFGS: 76 16:20:24 -13875.371932 55121.9400 BFGS: 77 16:20:24 -14281.500192 57887.3152 BFGS: 78 16:20:24 -14652.184878 60414.3655 BFGS: 79 16:20:24 -14985.236069 62696.8831 BFGS: 80 16:20:24 -15287.369640 64759.6890 BFGS: 81 16:20:24 -15559.130771 66609.9151 BFGS: 82 16:20:24 -15805.008237 68277.1101 BFGS: 83 16:20:24 -16029.620678 69786.2530 BFGS: 84 16:20:24 -16236.167479 71176.2006 BFGS: 85 16:20:24 -16430.433209 72466.8786 BFGS: 86 16:20:24 -16613.921069 73673.9946 BFGS: 87 16:20:24 -16789.028385 74812.1698 BFGS: 88 16:20:24 -16957.642630 75893.0796 BFGS: 89 16:20:24 -17121.338417 76926.0651 BFGS: 90 16:20:24 -17281.453421 77920.8043 BFGS: 91 16:20:24 -17439.303496 78880.5437 BFGS: 92 16:20:24 -17595.750122 79811.7026 BFGS: 93 16:20:24 -17751.873475 80719.7549 BFGS: 94 16:20:24 -17908.751420 81609.8047 BFGS: 95 16:20:24 -18067.497823 82486.7507 BFGS: 96 16:20:24 -18229.316702 83355.3883 BFGS: 97 16:20:24 -18395.551097 84216.0904 BFGS: 98 16:20:24 -18567.397277 85085.8290 BFGS: 99 16:20:24 -18747.746864 85959.7942 BFGS: 100 16:20:24 -18938.291696 86844.1559 BFGS: 101 16:20:24 -19141.973226 87737.8020 BFGS: 102 16:20:24 -19362.000168 88644.0884 BFGS: 103 16:20:24 -19603.239474 89557.1625 BFGS: 104 16:20:24 -19870.996557 90452.9957 BFGS: 105 16:20:24 -20168.599413 91256.4182 BFGS: 106 16:20:24 -20489.339278 91846.1074 BFGS: 107 16:20:24 -20813.464628 92081.5356 BFGS: 108 16:20:24 -21114.787543 94870.8031 BFGS: 109 16:20:24 -21378.784949 100920.7696 BFGS: 110 16:20:24 -21608.475738 106422.8873 BFGS: 111 16:20:24 -21814.183234 111451.4382 BFGS: 112 16:20:24 -22005.661257 116123.5867 BFGS: 113 16:20:24 -22190.375773 120542.5093 BFGS: 114 16:20:24 -22374.258958 124797.0665 BFGS: 115 16:20:24 -22560.554039 128917.8403 BFGS: 116 16:20:24 -22752.505330 132952.5808 BFGS: 117 16:20:24 -22952.774562 136943.7904 BFGS: 118 16:20:24 -23163.786568 140932.2897 BFGS: 119 16:20:24 -23388.043160 144960.2702 BFGS: 120 16:20:24 -23628.550347 149074.7918 BFGS: 121 16:20:24 -23889.253109 153332.5572 BFGS: 122 16:20:24 -24175.701631 157806.8245 BFGS: 123 16:20:24 -24495.744460 162594.8332 BFGS: 124 16:20:24 -24860.057369 167821.8395 BFGS: 125 16:20:24 -25281.658743 173630.9208 BFGS: 126 16:20:24 -25773.374906 180143.1071 BFGS: 127 16:20:24 -26342.403156 187391.2969 BFGS: 128 16:20:24 -26996.056841 195391.2032 BFGS: 129 16:20:24 -27743.455742 204158.8223 BFGS: 130 16:20:24 -28609.523723 213866.8393 BFGS: 131 16:20:24 -29649.179791 224961.3486 BFGS: 132 16:20:24 -30965.951236 238245.8875 BFGS: 133 16:20:24 -32795.242386 255258.5314 BFGS: 134 16:20:24 -35447.730036 275125.4571 BFGS: 135 16:20:24 -38146.603678 277036.0269 BFGS: 136 16:20:24 -42952.497692 288979.4938 BFGS: 137 16:20:24 -50675.980770 324149.0879 BFGS: 138 16:20:24 -55858.036342 352189.7749 BFGS: 139 16:20:24 -58996.450629 376375.4620 BFGS: 140 16:20:24 -62610.499306 415290.0394 BFGS: 141 16:20:24 -69938.639319 485588.7630 BFGS: 142 16:20:24 -82327.871441 621635.3948 BFGS: 143 16:20:24 -100714.080591 949688.3327 BFGS: 144 16:20:24 -125267.618544 1619084.5432 BFGS: 145 16:20:24 -153661.323629 2346339.9367 BFGS: 146 16:20:24 -172079.484439 2309253.5672 BFGS: 147 16:20:24 -195268.184150 2054822.9833 Minimization stalled after 147 steps. Maximum force component: 1351958.3831824707 eV/Angstrom Maximum stress component: 243784.68788593405 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.0609157 0. 0.82203906] [0.9390843 0. 0.17796094] [0.5609157 0.5 0.82203906] [0.4390843 0.5 0.17796094]] cellpar = Cell([[0.6827199217525589, -3.249136365185239e-17, 3.2269624057237727], [8.79149791297338e-16, 7.321583772018184, 6.279209695231515e-16], [0.2700200163306151, 7.400934069314454e-16, 2.113779060427497]]) forces = [[ 2.43776531e+04 1.11071684e-09 1.35195838e+06] [-2.43776531e+04 -1.11071684e-09 -1.35195838e+06] [ 2.43776531e+04 1.11071684e-09 1.35195838e+06] [-2.43776531e+04 -1.11071684e-09 -1.35195838e+06]] stress = [ 4.12058223e+04 -9.34933694e+01 2.43784688e+05 -2.05393923e-11 1.00344718e+04 -5.53865595e-12] energy per atom = -48817.046037471286 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:20:25 -42.329341 107.8101 BFGS: 1 16:20:25 -80.458396 272.5884 BFGS: 2 16:20:25 -101.532794 362.7649 BFGS: 3 16:20:25 -137.873228 507.2788 BFGS: 4 16:20:25 -158.356966 595.8770 BFGS: 5 16:20:25 -183.544752 710.2869 BFGS: 6 16:20:25 -204.462512 789.1089 BFGS: 7 16:20:25 -229.249565 889.9213 BFGS: 8 16:20:25 -251.708553 975.7177 BFGS: 9 16:20:25 -276.524359 1069.9305 BFGS: 10 16:20:25 -292.643622 1126.5871 BFGS: 11 16:20:25 -306.539172 1172.9860 BFGS: 12 16:20:25 -320.795024 1219.4826 BFGS: 13 16:20:25 -338.974947 1279.2688 BFGS: 14 16:20:25 -361.787335 1356.0019 BFGS: 15 16:20:25 -375.497852 1403.4311 BFGS: 16 16:20:25 -383.860119 1432.6001 BFGS: 17 16:20:25 -390.203727 1454.5472 BFGS: 18 16:20:25 -395.893780 1474.0980 BFGS: 19 16:20:25 -404.918988 1505.2801 BFGS: 20 16:20:25 -413.797827 1536.2110 BFGS: 21 16:20:25 -420.309255 1560.4963 BFGS: 22 16:20:25 -427.839045 1587.5684 BFGS: 23 16:20:25 -436.158377 1618.6191 BFGS: 24 16:20:25 -443.823242 1648.8476 BFGS: 25 16:20:25 -448.542244 1668.0066 BFGS: 26 16:20:25 -453.166924 1687.1463 BFGS: 27 16:20:25 -456.957377 1703.0350 BFGS: 28 16:20:25 -460.278883 1716.9601 BFGS: 29 16:20:25 -463.301595 1729.7293 BFGS: 30 16:20:25 -466.121510 1741.6093 BFGS: 31 16:20:25 -468.786532 1752.9141 BFGS: 32 16:20:25 -471.332360 1763.6965 BFGS: 33 16:20:25 -473.776376 1774.1250 BFGS: 34 16:20:25 -476.134914 1784.1832 BFGS: 35 16:20:25 -478.415274 1793.9867 BFGS: 36 16:20:25 -480.624716 1803.4905 BFGS: 37 16:20:25 -482.764802 1812.7907 BFGS: 38 16:20:25 -484.841870 1821.8186 BFGS: 39 16:20:25 -486.854137 1830.6691 BFGS: 40 16:20:25 -488.800490 1839.2508 BFGS: 41 16:20:25 -490.683677 1847.6668 BFGS: 42 16:20:25 -492.504122 1855.8051 BFGS: 43 16:20:25 -494.258775 1863.7885 BFGS: 44 16:20:25 -495.951331 1871.4828 BFGS: 45 16:20:25 -497.578027 1879.0383 BFGS: 46 16:20:25 -499.145178 1886.3046 BFGS: 47 16:20:25 -500.651466 1893.4495 BFGS: 48 16:20:25 -502.104573 1900.3334 BFGS: 49 16:20:25 -504.523862 1910.4874 BFGS: 50 16:20:25 -509.429112 1928.5292 BFGS: 51 16:20:26 -530.988197 2002.2075 BFGS: 52 16:20:26 -551.772984 2071.4777 BFGS: 53 16:20:26 -572.354416 2139.8854 BFGS: 54 16:20:26 -593.026275 2208.7348 BFGS: 55 16:20:26 -613.632216 2277.7855 BFGS: 56 16:20:26 -633.046540 2343.8691 BFGS: 57 16:20:26 -647.089611 2394.0955 BFGS: 58 16:20:26 -666.108007 2459.3386 BFGS: 59 16:20:26 -689.945584 2537.6421 BFGS: 60 16:20:26 -715.174180 2620.1492 BFGS: 61 16:20:26 -741.504555 2706.2586 BFGS: 62 16:20:26 -768.960205 2796.1499 BFGS: 63 16:20:26 -797.580696 2889.9800 BFGS: 64 16:20:26 -827.406158 2987.9152 BFGS: 65 16:20:26 -858.473830 3090.1169 BFGS: 66 16:20:26 -890.815240 3196.7425 BFGS: 67 16:20:26 -924.472007 3307.9506 BFGS: 68 16:20:26 -959.484302 3423.9139 BFGS: 69 16:20:26 -995.437486 3543.2251 BFGS: 70 16:20:26 -1032.936795 3668.0906 BFGS: 71 16:20:26 -1071.904287 3798.1951 BFGS: 72 16:20:26 -1112.428762 3933.9039 BFGS: 73 16:20:26 -1154.576210 4075.4709 BFGS: 74 16:20:26 -1198.478897 4223.3457 BFGS: 75 16:20:26 -1244.311758 4378.1226 BFGS: 76 16:20:26 -1292.321714 4540.6407 BFGS: 77 16:20:26 -1342.839852 4712.0094 BFGS: 78 16:20:26 -1396.285171 4893.6647 BFGS: 79 16:20:26 -1452.918091 5086.6745 BFGS: 80 16:20:26 -1511.181951 5286.6004 BFGS: 81 16:20:26 -1557.794646 5450.7862 BFGS: 82 16:20:26 -1596.967078 5590.3111 BFGS: 83 16:20:26 -1681.832029 5876.9597 BFGS: 84 16:20:26 -1803.757550 6280.6655 BFGS: 85 16:20:26 -1951.903965 6766.7557 BFGS: 86 16:20:26 -2152.058242 7423.7306 BFGS: 87 16:20:26 -2399.500866 8232.5949 BFGS: 88 16:20:26 -2749.314535 9385.1319 BFGS: 89 16:20:26 -3088.447844 10499.0057 BFGS: 90 16:20:26 -3410.890390 11574.2066 BFGS: 91 16:20:26 -3571.830599 12096.6288 BFGS: 92 16:20:26 -3686.553269 12468.2053 BFGS: 93 16:20:26 -3917.935294 13288.8101 BFGS: 94 16:20:26 -4229.032939 14333.0583 BFGS: 95 16:20:26 -4566.545491 15522.3340 BFGS: 96 16:20:26 -5052.279691 17190.8134 BFGS: 97 16:20:26 -5628.866043 19239.4320 BFGS: 98 16:20:26 -6448.653786 22111.2255 BFGS: 99 16:20:26 -7439.930685 25688.5977 BFGS: 100 16:20:26 -8798.491993 30551.0166 BFGS: 101 16:20:26 -10666.609390 37451.4070 BFGS: 102 16:20:26 -12914.393084 45712.1677 BFGS: 103 16:20:26 -15055.601620 53891.2815 BFGS: 104 16:20:26 -16930.517201 60998.4804 BFGS: 105 16:20:26 -17905.937571 64857.9869 BFGS: 106 16:20:26 -18534.967234 67429.7680 BFGS: 107 16:20:26 -19675.028568 71736.6455 BFGS: 108 16:20:26 -24536.093147 90746.1729 BFGS: 109 16:20:26 -25153.278074 93012.2872 BFGS: 110 16:20:26 -25788.010361 95377.9759 BFGS: 111 16:20:26 -26443.293875 97834.9764 BFGS: 112 16:20:26 -30817.154738 115501.2614 BFGS: 113 16:20:26 -32618.941180 122543.8878 BFGS: 114 16:20:26 -34197.669268 128649.9219 BFGS: 115 16:20:26 -35675.922083 134307.7888 BFGS: 116 16:20:26 -37585.370635 141891.8803 BFGS: 117 16:20:26 -39650.999586 150005.9238 BFGS: 118 16:20:26 -41777.514181 158900.3919 BFGS: 119 16:20:26 -43475.807165 166141.1825 BFGS: 120 16:20:26 -48098.835182 185119.8955 BFGS: 121 16:20:26 -53607.537292 208185.7444 BFGS: 122 16:20:26 -57430.591201 224498.1340 BFGS: 123 16:20:26 -59107.425526 233483.8643 BFGS: 124 16:20:26 -60609.148637 240634.0740 BFGS: 125 16:20:26 -62112.044792 248002.5280 BFGS: 126 16:20:26 -63696.007171 255646.3484 BFGS: 127 16:20:26 -65348.866406 263877.7632 BFGS: 128 16:20:26 -67061.038405 272418.0502 BFGS: 129 16:20:26 -68810.780244 281429.4808 BFGS: 130 16:20:26 -70561.799540 290389.7815 BFGS: 131 16:20:26 -72309.064038 299685.8168 BFGS: 132 16:20:26 -74006.182798 308334.6776 BFGS: 133 16:20:26 -75699.586147 317706.1574 BFGS: 134 16:20:26 -77290.184870 325340.9725 BFGS: 135 16:20:26 -78935.114124 334680.0089 BFGS: 136 16:20:26 -80471.012321 342224.1064 BFGS: 137 16:20:26 -82505.321716 354142.1949 BFGS: 138 16:20:26 -83889.316142 362109.1500 BFGS: 139 16:20:26 -85136.459258 368150.0946 BFGS: 140 16:20:26 -86377.159347 374344.2775 BFGS: 141 16:20:26 -87662.975190 380675.3302 BFGS: 142 16:20:26 -89128.319066 388246.2465 BFGS: 143 16:20:26 -90965.030646 398386.6635 BFGS: 144 16:20:26 -93540.282673 413852.7552 BFGS: 145 16:20:26 -97529.476624 440205.5770 BFGS: 146 16:20:26 -102288.046030 476105.3238 BFGS: 147 16:20:26 -106878.868011 510654.0895 BFGS: 148 16:20:26 -110864.823997 543987.2428 BFGS: 149 16:20:26 -113946.748436 568124.8573 BFGS: 150 16:20:26 -118576.559932 587323.7887 BFGS: 151 16:20:26 -120307.331293 598479.8484 BFGS: 152 16:20:26 -122001.421890 608738.3637 BFGS: 153 16:20:26 -123693.090564 620035.2942 BFGS: 154 16:20:26 -125415.065370 631594.7739 BFGS: 155 16:20:26 -127163.246012 643377.0838 BFGS: 156 16:20:26 -128936.845625 655290.5057 BFGS: 157 16:20:26 -130730.944628 667399.9942 BFGS: 158 16:20:26 -132549.786630 679607.3605 BFGS: 159 16:20:26 -134389.630284 691973.1689 BFGS: 160 16:20:26 -136250.573038 704473.6205 BFGS: 161 16:20:26 -138131.398688 717113.5745 BFGS: 162 16:20:26 -140031.491161 729883.7811 BFGS: 163 16:20:26 -141949.961107 742781.3125 BFGS: 164 16:20:26 -143886.093772 755800.9627 BFGS: 165 16:20:26 -145839.133139 768938.5343 BFGS: 166 16:20:26 -147808.363262 782189.8457 BFGS: 167 16:20:26 -149793.105184 795550.8272 BFGS: 168 16:20:26 -151792.713825 809017.7783 BFGS: 169 16:20:26 -153807.887449 822560.2651 BFGS: 170 16:20:26 -155835.155028 836244.8746 BFGS: 171 16:20:26 -157876.540252 850014.9580 BFGS: 172 16:20:26 -159929.945832 863868.0112 BFGS: 173 16:20:26 -161995.205720 877829.0124 BFGS: 174 16:20:26 -164072.223288 891864.2630 BFGS: 175 16:20:26 -166159.782546 905990.3122 BFGS: 176 16:20:26 -168257.910583 920205.0478 BFGS: 177 16:20:26 -170365.966567 934491.9240 BFGS: 178 16:20:26 -172483.188928 948868.2683 BFGS: 179 16:20:26 -174609.513185 963320.7924 BFGS: 180 16:20:26 -176744.076933 977844.5413 BFGS: 181 16:20:26 -178886.360415 992455.2548 BFGS: 182 16:20:27 -181036.189580 1007130.9198 BFGS: 183 16:20:27 -183192.487563 1021878.4491 BFGS: 184 16:20:27 -185354.994858 1036710.8004 BFGS: 185 16:20:27 -187523.363513 1051593.3282 BFGS: 186 16:20:27 -189693.872558 1066632.4203 BFGS: 187 16:20:27 -191872.645533 1081642.1825 BFGS: 188 16:20:27 -194052.358654 1096603.5857 BFGS: 189 16:20:27 -196234.381548 1111928.4144 BFGS: 190 16:20:27 -198425.417344 1127030.6324 BFGS: 191 16:20:27 -200610.444996 1142173.2412 BFGS: 192 16:20:27 -202797.622729 1157955.8807 BFGS: 193 16:20:27 -204999.179924 1172906.5111 BFGS: 194 16:20:27 -207177.717600 1188188.0422 BFGS: 195 16:20:27 -209367.525611 1204973.9199 BFGS: 196 16:20:27 -211583.704336 1219173.7784 BFGS: 197 16:20:27 -213743.710532 1234175.1258 BFGS: 198 16:20:27 -216059.582486 1254414.3822 BFGS: 199 16:20:27 -218400.513757 1271076.1730 BFGS: 200 16:20:27 -221111.938932 1301803.9815 BFGS: 201 16:20:27 -223519.643780 1320223.8629 BFGS: 202 16:20:27 -225918.323187 1337338.4124 BFGS: 203 16:20:27 -228328.881929 1355577.5236 BFGS: 204 16:20:27 -230733.819596 1373620.8995 BFGS: 205 16:20:27 -233135.534876 1391757.0675 BFGS: 206 16:20:27 -235532.795254 1410012.2025 BFGS: 207 16:20:27 -237924.556970 1428306.0161 BFGS: 208 16:20:27 -240310.647211 1446701.2405 BFGS: 209 16:20:27 -242690.136102 1465150.3914 BFGS: 210 16:20:27 -245062.710867 1483684.5801 BFGS: 211 16:20:27 -247427.614247 1502278.0985 BFGS: 212 16:20:27 -249784.428796 1520948.5964 BFGS: 213 16:20:27 -252132.460331 1539677.6952 BFGS: 214 16:20:27 -254471.283737 1558478.9714 BFGS: 215 16:20:27 -256800.207602 1577335.2002 BFGS: 216 16:20:27 -259118.424894 1596391.0184 BFGS: 217 16:20:27 -261424.278044 1615284.6352 BFGS: 218 16:20:27 -263719.588994 1634354.6753 BFGS: 219 16:20:27 -266002.171608 1653397.7273 BFGS: 220 16:20:27 -268272.761915 1672575.3587 BFGS: 221 16:20:27 -270529.316623 1691697.2661 BFGS: 222 16:20:27 -272773.121596 1711005.0790 BFGS: 223 16:20:27 -275001.140150 1730163.0683 BFGS: 224 16:20:27 -277216.250783 1749630.9796 BFGS: 225 16:20:27 -279413.400073 1768765.1712 BFGS: 226 16:20:27 -281598.506053 1788432.0008 BFGS: 227 16:20:27 -283763.491882 1807528.7997 BFGS: 228 16:20:27 -285916.880566 1827340.9024 BFGS: 229 16:20:27 -288048.769592 1846551.2972 BFGS: 230 16:20:27 -290166.272805 1866278.2091 BFGS: 231 16:20:27 -292262.479489 1885675.1216 BFGS: 232 16:20:27 -294341.028307 1905343.5361 BFGS: 233 16:20:27 -296398.413917 1924856.3641 BFGS: 234 16:20:27 -298436.506160 1944504.6953 BFGS: 235 16:20:27 -300453.820536 1964090.6313 BFGS: 236 16:20:27 -302451.656221 1983752.5349 BFGS: 237 16:20:27 -304430.070149 2003403.7102 BFGS: 238 16:20:27 -306391.055682 2023112.3026 BFGS: 239 16:20:27 -308337.404825 2042849.3365 BFGS: 240 16:20:27 -310278.922972 2062606.5392 BFGS: 241 16:20:27 -312219.264818 2082607.6099 BFGS: 242 16:20:27 -314162.608792 2103003.0332 BFGS: 243 16:20:27 -316111.430049 2123743.6352 BFGS: 244 16:20:27 -318071.012791 2144878.6922 BFGS: 245 16:20:27 -320047.823422 2166490.8153 BFGS: 246 16:20:27 -322049.439953 2188730.9312 BFGS: 247 16:20:27 -324084.149054 2211735.7992 BFGS: 248 16:20:27 -326161.916364 2235686.9905 BFGS: 249 16:20:27 -328294.728179 2260792.1029 BFGS: 250 16:20:27 -330497.624347 2287337.3363 BFGS: 251 16:20:27 -332789.709143 2315693.3158 BFGS: 252 16:20:27 -335196.281103 2346377.2008 BFGS: 253 16:20:27 -337752.094267 2380121.4675 BFGS: 254 16:20:27 -340506.982654 2418017.0478 BFGS: 255 16:20:27 -343532.436050 2461677.7526 BFGS: 256 16:20:27 -346903.014800 2512667.2882 BFGS: 257 16:20:27 -350740.916661 2563905.8866 BFGS: 258 16:20:27 -354707.026781 2594236.0127 BFGS: 259 16:20:27 -358997.524223 2616172.4404 BFGS: 260 16:20:27 -364101.269358 2622274.3366 BFGS: 261 16:20:28 -370623.590625 2615833.0106 BFGS: 262 16:20:28 -378274.619287 2636019.8536 BFGS: 263 16:20:28 -396725.974865 2608804.4848 BFGS: 264 16:20:28 -413523.484955 2654354.3993 Minimization stalled after 264 steps. Maximum force component: 2996468.8415392954 eV/Angstrom Maximum stress component: 353165.7999795142 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.89202363e-01 3.57073481e-29 2.52677016e-01] [8.10797637e-01 0.00000000e+00 7.47322984e-01] [6.89202363e-01 5.00000000e-01 2.52677016e-01] [3.10797637e-01 5.00000000e-01 7.47322984e-01]] cellpar = Cell([[3.6609182480368827, -1.0467171365309214e-15, 0.8027546463879682], [-2.3771179585402963e-15, 11.440754842043795, 4.186640580803534e-15], [-2.175858349484104, 2.3213293762766955e-16, -0.3424969426944471]]) forces = [[-2.99646884e+06 3.29283488e-09 -1.49797746e+06] [ 2.99646884e+06 -3.29283488e-09 1.49797746e+06] [-2.99646884e+06 3.29283488e-09 -1.49797746e+06] [ 2.99646884e+06 -3.29283488e-09 1.49797746e+06]] stress = [ 3.53165800e+05 5.13950919e+01 9.18978748e+04 -2.14476510e-12 1.31394180e+05 2.80863518e-11] energy per atom = -103380.87123881104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1