element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 11:50:58 -58.820099 102.8005 BFGS: 1 11:50:58 -113.576479 265.0875 BFGS: 2 11:50:58 -197.397673 500.4111 BFGS: 3 11:50:58 -271.562912 699.9937 BFGS: 4 11:50:58 -482.169600 1275.7478 BFGS: 5 11:50:58 -550.172968 1452.4039 BFGS: 6 11:50:58 -633.878560 1701.5463 BFGS: 7 11:50:58 -663.785044 1770.1970 BFGS: 8 11:50:58 -823.124970 2201.1938 BFGS: 9 11:50:58 -1701.766754 4730.3397 BFGS: 10 11:50:58 -4128.558804 12366.8494 BFGS: 11 11:50:58 -9858.781340 32471.2001 BFGS: 12 11:50:58 -26006.015028 97151.0894 BFGS: 13 11:50:58 -42289.890311 169092.7979 BFGS: 14 11:50:58 -52683.246362 217107.0686 BFGS: 15 11:50:58 -64091.704664 271380.8032 BFGS: 16 11:50:58 -75070.431729 324774.8469 BFGS: 17 11:50:58 -87327.602036 385703.2665 BFGS: 18 11:50:58 -98734.744445 443249.0914 BFGS: 19 11:50:58 -112551.005330 514337.3357 BFGS: 20 11:50:58 -123806.952843 572661.6085 BFGS: 21 11:50:58 -142331.674013 671206.7736 BFGS: 22 11:50:58 -151824.807266 721183.3974 BFGS: 23 11:50:58 -420309.136254 2359197.4943 BFGS: 24 11:50:58 -435540.904008 2451312.4299 BFGS: 25 11:50:58 -451824.083402 2566676.0257 BFGS: 26 11:50:58 -458634.354259 2603874.3540 BFGS: 27 11:50:58 -473787.159348 2695762.6384 BFGS: 28 11:50:58 -505190.040873 2895908.2096 BFGS: 29 11:50:58 -579519.676669 3387340.8054 BFGS: 30 11:50:58 -748457.918718 4552313.6884 BFGS: 31 11:50:58 -957408.229476 6059922.4758 BFGS: 32 11:50:58 -1779191.905014 12468264.3102 BFGS: 33 11:50:58 -2217635.402459 16116077.8380 BFGS: 34 11:50:58 -3243031.252650 25094806.5844 BFGS: 35 11:50:58 -3799709.621671 30183015.6380 BFGS: 36 11:50:59 -4319362.095317 35045946.7546 BFGS: 37 11:50:59 -4826181.744053 39883635.4122 BFGS: 38 11:50:59 -5316129.900535 44641012.4450 BFGS: 39 11:50:59 -5799868.334223 49410137.0546 BFGS: 40 11:50:59 -6273435.739634 54143213.5811 BFGS: 41 11:50:59 -6743259.988331 58897842.0914 BFGS: 42 11:50:59 -7206056.465708 63635235.6791 BFGS: 43 11:50:59 -7666262.534723 68396395.4574 BFGS: 44 11:50:59 -8121217.622334 73149906.7164 BFGS: 45 11:50:59 -8574182.724584 77926646.6003 BFGS: 46 11:50:59 -9023623.912664 82707614.3619 BFGS: 47 11:50:59 -9461132.391316 87399663.7214 BFGS: 48 11:50:59 -9914059.184500 92294941.1089 BFGS: 49 11:50:59 -10350137.593133 97043213.7386 BFGS: 50 11:50:59 -10795239.724211 101923891.7868 BFGS: 51 11:50:59 -11229285.794169 106715490.3413 BFGS: 52 11:50:59 -11668300.111631 111593091.1344 BFGS: 53 11:50:59 -12099822.153849 116417095.8799 BFGS: 54 11:50:59 -12533674.784992 121295809.6833 BFGS: 55 11:50:59 -12962386.502456 126144187.6997 BFGS: 56 11:50:59 -13391529.309937 131023951.8754 BFGS: 57 11:50:59 -13816978.103596 135887256.3610 BFGS: 58 11:50:59 -14241930.235012 140769540.8022 BFGS: 59 11:50:59 -14663657.316909 145638587.7119 BFGS: 60 11:50:59 -15084279.445525 150517866.3275 BFGS: 61 11:50:59 -15502411.349103 155390539.8257 BFGS: 62 11:50:59 -15918204.422292 160257420.5599 BFGS: 63 11:50:59 -16331966.303506 165121362.1286 BFGS: 64 11:50:59 -16743225.534825 169975978.8048 BFGS: 65 11:50:59 -17151877.246371 174819302.3119 BFGS: 66 11:50:59 -17557917.254237 179650465.9868 BFGS: 67 11:50:59 -17961129.726664 184466215.0126 BFGS: 68 11:50:59 -18361311.140331 189263326.9096 BFGS: 69 11:50:59 -18758671.239680 194043662.8437 BFGS: 70 11:50:59 -19152603.403824 198799171.6030 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BFGS: 91 11:50:59 -25995888.311539 283763952.7611 BFGS: 92 11:50:59 -26206980.476249 286449046.3447 BFGS: 93 11:50:59 -26401923.985740 288931841.4520 BFGS: 94 11:51:00 -26580107.116981 291203743.2613 BFGS: 95 11:51:00 -26740805.747291 293254806.9769 BFGS: 96 11:51:00 -26883086.370610 295072410.0715 BFGS: 97 11:51:00 -27006642.747212 296652035.1721 BFGS: 98 11:51:00 -27111450.188206 297992808.6804 BFGS: 99 11:51:00 -27198260.503575 299103917.4331 BFGS: 100 11:51:00 -27267705.041583 299993078.0961 BFGS: 101 11:51:00 -27321238.902097 300678673.2495 BFGS: 102 11:51:00 -27360831.108750 301185743.7789 BFGS: 103 11:51:00 -27388662.864235 301542137.4789 BFGS: 104 11:51:00 -27407076.758884 301777815.6213 BFGS: 105 11:51:00 -27417749.340875 301914241.1766 BFGS: 106 11:51:00 -27423776.266342 301991093.9143 BFGS: 107 11:51:00 -27427570.953485 302039325.7546 BFGS: 108 11:51:00 -27455811.835692 302400964.5479 BFGS: 109 11:51:00 -27950662.760494 308760648.4197 BFGS: 110 11:51:00 -28861961.023341 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11:51:00 -67161313.564894 857153210.2334 BFGS: 131 11:51:00 -68070486.791348 871220187.7533 BFGS: 132 11:51:00 -69796601.630494 898318564.0234 BFGS: 133 11:51:00 -73306242.928763 954378089.5663 BFGS: 134 11:51:00 -81236366.964683 1083240911.5511 BFGS: 135 11:51:00 -100404097.993756 1399576272.1000 BFGS: 136 11:51:00 -154057741.264662 2323829376.6339 BFGS: 137 11:51:00 -596661098.532917 11341526646.2237 BFGS: 138 11:51:00 -3051586526.913277 75455905195.1843 BFGS: 139 11:51:00 -3997355358.053555 102456215305.6460 BFGS: 140 11:51:00 -4289179589.228104 110220102378.4053 BFGS: 141 11:51:00 -4493875792.375689 117452239086.0784 BFGS: 142 11:51:00 -5003252616.350868 131912314709.9939 BFGS: 143 11:51:00 -6314716068.872913 171482955036.8406 BFGS: 144 11:51:00 -9945771942.801157 288624311516.1348 BFGS: 145 11:51:00 -28068016290.965069 959201757564.7235 BFGS: 146 11:51:00 -1339758719707156480.000000 871758687845040128000.0000 BFGS: 147 11:51:00 -70165575822678.515625 8828584627817475.0000 BFGS: 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8829104979594009.0000 BFGS: 9971 11:55:19 -70169614856770.414062 8829105032565942.0000 BFGS: 9972 11:55:19 -70169615267970.539062 8829105085547031.0000 BFGS: 9973 11:55:19 -70169615679201.859375 8829105138532700.0000 BFGS: 9974 11:55:19 -70169616090297.234375 8829105191498411.0000 BFGS: 9975 11:55:19 -70169616501459.484375 8829105244473948.0000 BFGS: 9976 11:55:19 -70169616912570.476562 8829105297441953.0000 BFGS: 9977 11:55:19 -70169617323728.281250 8829105350416826.0000 BFGS: 9978 11:55:19 -70169617734919.515625 8829105403396610.0000 BFGS: 9979 11:55:19 -70169618146077.304688 8829105456371481.0000 BFGS: 9980 11:55:19 -70169618557281.906250 8829105509353227.0000 BFGS: 9981 11:55:20 -70169618968486.484375 8829105562334972.0000 BFGS: 9982 11:55:20 -70169619379711.164062 8829105615319666.0000 BFGS: 9983 11:55:20 -70169619790844.468750 8829105668290945.0000 BFGS: 9984 11:55:20 -70169620201975.546875 8829105721261895.0000 BFGS: 9985 11:55:20 -70169620613140.046875 8829105774237751.0000 BFGS: 9986 11:55:20 -70169621024273.359375 8829105827209036.0000 BFGS: 9987 11:55:20 -70169621435406.664062 8829105880180311.0000 BFGS: 9988 11:55:20 -70169621846600.156250 8829105933160426.0000 BFGS: 9989 11:55:20 -70169622257822.593750 8829105986144793.0000 BFGS: 9990 11:55:20 -70169622669029.437500 8829106039126871.0000 BFGS: 9991 11:55:20 -70169623080260.812500 8829106092112549.0000 BFGS: 9992 11:55:20 -70169623491476.562500 8829106145095927.0000 BFGS: 9993 11:55:20 -70169623902558.671875 8829106198059695.0000 BFGS: 9994 11:55:20 -70169624313810.109375 8829106251048313.0000 BFGS: 9995 11:55:20 -70169624725039.250000 8829106304033664.0000 BFGS: 9996 11:55:20 -70169625136234.976562 8829106357014104.0000 BFGS: 9997 11:55:20 -70169625547406.187500 8829106409990945.0000 BFGS: 9998 11:55:20 -70169625958613.093750 8829106462973029.0000 BFGS: 9999 11:55:20 -70169626369773.156250 8829106515948232.0000 BFGS: 10000 11:55:20 -70169626780977.812500 8829106568929984.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0034848176918556e+16 eV/Angstrom Maximum stress component: 43233810643536.016 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.64974608e-17 5.49848923e-17 5.00681864e-01] [3.83394677e-17 2.26200081e-16 4.99318136e-01] [6.66666667e-01 3.33333333e-01 8.34015197e-01] [6.66666667e-01 3.33333333e-01 8.32651469e-01] [3.33333333e-01 6.66666667e-01 1.67348531e-01] [3.33333333e-01 6.66666667e-01 1.65984803e-01]] cellpar = Cell([[1.0471353582587382, 1.5057213042045558e-15, -3.4153147824181827e-15], [-0.5235676791293684, 0.9068458214524807, -4.276447346244924e-15], [-1.4290988876304565e-14, -8.648874225604673e-15, 10.255116241969978]]) forces = [[ 1.39840349e+01 8.46310639e+00 -1.00348482e+16] [-1.39840349e+01 -8.46310639e+00 1.00348482e+16] [ 1.39840349e+01 8.46310639e+00 -1.00348482e+16] [-1.39840349e+01 -8.46310639e+00 1.00348482e+16] [ 1.39840349e+01 8.46310639e+00 -1.00348482e+16] [-1.39840349e+01 -8.46310639e+00 1.00348482e+16]] stress = [ 8.75046868e+02 8.75046868e+02 4.32338106e+13 3.08687144e-01 1.00488519e-01 -9.00942974e-13] energy per atom = -11694937796829.635 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 11:55:22 -62.122586 102.9089 BFGS: 1 11:55:23 -116.811531 264.8972 BFGS: 2 11:55:23 -180.155029 443.9411 BFGS: 3 11:55:23 -246.079466 621.7253 BFGS: 4 11:55:23 -402.954572 1054.1089 BFGS: 5 11:55:23 -456.276685 1191.7519 BFGS: 6 11:55:23 -514.968000 1367.4846 BFGS: 7 11:55:23 -545.117228 1439.2867 BFGS: 8 11:55:23 -1002.563027 2721.0716 BFGS: 9 11:55:23 -1707.085827 4800.7920 BFGS: 10 11:55:23 -4211.192885 12788.0684 BFGS: 11 11:55:23 -8368.015798 27368.1913 BFGS: 12 11:55:23 -18399.937150 66330.6416 BFGS: 13 11:55:23 -30197.711285 116343.1823 BFGS: 14 11:55:23 -40236.935344 161019.2426 BFGS: 15 11:55:23 -51279.223219 211990.6147 BFGS: 16 11:55:23 -62105.701668 263193.9062 BFGS: 17 11:55:23 -75061.939384 326196.2708 BFGS: 18 11:55:23 -86124.028461 380626.0367 BFGS: 19 11:55:23 -104575.148837 474499.4977 BFGS: 20 11:55:23 -114299.654821 523427.6965 BFGS: 21 11:55:23 -289643.473824 1553170.9221 BFGS: 22 11:55:23 -302613.409029 1626106.8876 BFGS: 23 11:55:23 -313560.470801 1703698.6656 BFGS: 24 11:55:23 -326369.050422 1776468.9825 BFGS: 25 11:55:23 -355571.141144 1952265.4719 BFGS: 26 11:55:23 -414299.484746 2321504.9455 BFGS: 27 11:55:23 -678810.816085 4099423.7770 BFGS: 28 11:55:23 -941000.623810 5990916.1031 BFGS: 29 11:55:23 -3081842.376241 23859675.7717 BFGS: 30 11:55:23 -4595514.038028 38010310.0598 BFGS: 31 11:55:23 -5404352.725269 45915202.1940 BFGS: 32 11:55:23 -6268459.333868 54579425.7882 BFGS: 33 11:55:24 -7094014.230579 63044478.6238 BFGS: 34 11:55:24 -7940580.373708 71895826.1336 BFGS: 35 11:55:24 -8771385.146751 80735554.6336 BFGS: 36 11:55:24 -9612615.783030 89828152.4793 BFGS: 37 11:55:24 -10446237.859662 98969065.5310 BFGS: 38 11:55:24 -11309156.600339 108558597.1643 BFGS: 39 11:55:24 -12104573.208468 117505629.9671 BFGS: 40 11:55:24 -12979023.064984 127453599.4145 BFGS: 41 11:55:24 -13789811.886893 136776650.1519 BFGS: 42 11:55:24 -14651976.488254 146789394.9591 BFGS: 43 11:55:24 -15472719.705764 156411713.9399 BFGS: 44 11:55:24 -16327985.678901 166527856.9636 BFGS: 45 11:55:24 -17155664.521200 176401101.2189 BFGS: 46 11:55:24 -18006885.925413 186636445.0688 BFGS: 47 11:55:24 -18839721.483451 196728027.0137 BFGS: 48 11:55:24 -19688525.921837 207087966.8442 BFGS: 49 11:55:24 -20525424.881650 217374712.4071 BFGS: 50 11:55:24 -21372799.385700 227859710.4975 BFGS: 51 11:55:24 -22213261.190990 238326827.8108 BFGS: 52 11:55:24 -23060040.081775 248937558.7984 BFGS: 53 11:55:24 -23903176.370420 259566371.2919 BFGS: 54 11:55:24 -24749285.421322 270293588.6872 BFGS: 55 11:55:24 -25595147.425754 281077974.6484 BFGS: 56 11:55:24 -26440980.037227 291919421.8332 BFGS: 57 11:55:24 -27289243.284181 302849288.9854 BFGS: 58 11:55:24 -28135081.645778 313802256.8736 BFGS: 59 11:55:24 -28985864.448939 324873846.2100 BFGS: 60 11:55:24 -29831573.916449 335930977.5888 BFGS: 61 11:55:24 -30684546.035639 347135242.9523 BFGS: 62 11:55:24 -31530537.930371 358296894.7563 BFGS: 63 11:55:24 -32385575.207955 369627903.8820 BFGS: 64 11:55:24 -33231704.322222 380887655.0125 BFGS: 65 11:55:24 -34088969.348776 392343678.8616 BFGS: 66 11:55:24 -34935194.930092 403696878.3519 BFGS: 67 11:55:24 -35794749.718479 415275252.2545 BFGS: 68 11:55:24 -36640999.083784 426717162.3179 BFGS: 69 11:55:24 -37502942.096028 438416048.8531 BFGS: 70 11:55:25 -38395510.573836 450575038.5457 BFGS: 71 11:55:25 -39218308.933544 461824943.1749 BFGS: 72 11:55:25 -40056239.346425 473319345.5544 BFGS: 73 11:55:25 -40931654.954046 485370701.0550 BFGS: 74 11:55:25 -41769740.728589 496945289.8429 BFGS: 75 11:55:25 -42647603.947417 509110851.2960 BFGS: 76 11:55:25 -43485519.038108 520758411.6253 BFGS: 77 11:55:25 -44366225.653857 533041446.6393 BFGS: 78 11:55:25 -45203598.663097 544754230.1887 BFGS: 79 11:55:25 -46087614.402211 557159263.9017 BFGS: 80 11:55:25 -46924012.804810 568928736.5140 BFGS: 81 11:55:25 -47811898.519922 581461908.9218 BFGS: 82 11:55:25 -48646808.299518 593278430.0257 BFGS: 83 11:55:25 -49539251.138490 605947950.5699 BFGS: 84 11:55:25 -50372056.086348 617800442.7836 BFGS: 85 11:55:25 -51269912.754231 630617231.6477 BFGS: 86 11:55:25 -52099864.449179 642492712.1904 BFGS: 87 11:55:25 -53004218.013687 655471253.9256 BFGS: 88 11:55:25 -53830403.182069 667354320.2651 BFGS: 89 11:55:25 -54742642.581934 680513867.6638 BFGS: 90 11:55:25 -55563939.889586 692386022.0538 BFGS: 91 11:55:25 -56485870.398481 705752279.6234 BFGS: 92 11:55:25 -57300902.299804 717591170.5731 BFGS: 93 11:55:25 -58234906.484050 731198756.1142 BFGS: 94 11:55:25 -59041978.541012 742977225.4033 BFGS: 95 11:55:25 -59991252.666947 756873297.6119 BFGS: 96 11:55:25 -60788285.770447 768558309.3569 BFGS: 97 11:55:25 -61757708.610837 782815597.2835 BFGS: 98 11:55:25 -62541838.451586 794362263.4349 BFGS: 99 11:55:25 -63536999.331543 809065178.3736 BFGS: 100 11:55:25 -64305532.310030 820430696.1863 BFGS: 101 11:55:25 -65335210.391851 835712419.6424 BFGS: 102 11:55:25 -66084505.574841 846839571.6007 BFGS: 103 11:55:25 -67161753.134308 862899216.7314 BFGS: 104 11:55:25 -67887576.677925 873721484.3535 BFGS: 105 11:55:26 -69032687.845373 890870031.5907 BFGS: 106 11:55:26 -69730275.779753 901312506.4663 BFGS: 107 11:55:26 -70976779.053841 920065639.2878 BFGS: 108 11:55:26 -71641130.641279 930049506.2600 BFGS: 109 11:55:26 -73050006.293948 951347944.0218 BFGS: 110 11:55:26 -73675854.702826 960790370.0658 BFGS: 111 11:55:26 -75370636.811799 986546017.5385 BFGS: 112 11:55:26 -75954117.310300 995386181.5738 BFGS: 113 11:55:26 -78245424.826358 1030422660.7100 BFGS: 114 11:55:26 -78785209.541284 1038641779.3186 BFGS: 115 11:55:26 -82869009.138570 1101625809.1613 BFGS: 116 11:55:26 -83372108.190973 1109348392.0991 BFGS: 117 11:55:26 -110131817.526754 1534798445.3480 BFGS: 118 11:55:26 -110732352.839132 1544450214.6431 BFGS: 119 11:55:26 -114235446.582128 1601473627.1345 BFGS: 120 11:55:26 -114762567.788065 1609976962.3307 BFGS: 121 11:55:26 -138116545.523024 1998440618.4188 BFGS: 122 11:55:26 -138654125.884010 2007367326.0129 BFGS: 123 11:55:26 -145339360.474631 2120875397.3566 BFGS: 124 11:55:26 -145790398.958011 2128396230.1600 BFGS: 125 11:55:26 -147176465.791147 2152180761.6687 BFGS: 126 11:55:26 -147537059.879565 2158171834.8585 BFGS: 127 11:55:26 -148177552.835629 2169267333.3298 BFGS: 128 11:55:26 -148490952.263632 2174457897.7450 BFGS: 129 11:55:26 -148945124.663307 2182381065.1301 BFGS: 130 11:55:26 -149281798.897917 2187973551.7485 BFGS: 131 11:55:26 -149754743.180445 2196224700.9948 BFGS: 132 11:55:26 -150218150.185299 2203991700.0795 BFGS: 133 11:55:26 -150869902.426094 2215311549.6774 BFGS: 134 11:55:26 -151606543.385537 2227774733.4797 BFGS: 135 11:55:26 -152610542.439282 2245147411.2168 BFGS: 136 11:55:26 -153790534.578266 2265262192.0283 BFGS: 137 11:55:26 -155286160.509975 2291114677.5591 BFGS: 138 11:55:26 -156997547.831492 2320472050.6145 BFGS: 139 11:55:26 -158967123.826443 2354567023.4277 BFGS: 140 11:55:26 -161123512.627069 2391775482.1056 BFGS: 141 11:55:26 -163419238.166382 2431643564.5146 BFGS: 142 11:55:26 -165870591.206401 2474183208.4046 BFGS: 143 11:55:27 -168370278.642325 2517775118.4620 BFGS: 144 11:55:27 -171021368.703366 2564038492.0834 BFGS: 145 11:55:27 -173669235.154029 2610432339.3950 BFGS: 146 11:55:27 -176479996.786632 2659753247.2490 BFGS: 147 11:55:27 -179258055.087865 2708672472.0623 BFGS: 148 11:55:27 -182216131.908946 2760863844.6276 BFGS: 149 11:55:27 -185121968.263492 2812299581.4992 BFGS: 150 11:55:27 -188226810.711088 2867382098.9090 BFGS: 151 11:55:27 -191264010.999280 2921430242.9538 BFGS: 152 11:55:27 -194520173.470493 2979517125.7896 BFGS: 153 11:55:27 -197694763.675027 3036317910.9234 BFGS: 154 11:55:27 -201109297.412855 3097569965.6406 BFGS: 155 11:55:27 -204428478.065341 3157286729.8134 BFGS: 156 11:55:27 -208009917.488945 3221894961.4979 BFGS: 157 11:55:27 -211481626.688124 3284707083.2207 BFGS: 158 11:55:27 -215239608.465460 3352886375.5288 BFGS: 159 11:55:27 -218872393.314965 3418987504.1817 BFGS: 160 11:55:27 -222817505.392911 3490974374.3232 BFGS: 161 11:55:27 -226620483.924276 3560572202.5895 BFGS: 162 11:55:27 -230764256.630709 3636625140.3369 BFGS: 163 11:55:27 -234747141.727668 3709942279.9411 BFGS: 164 11:55:27 -239102064.727246 3790342604.7431 BFGS: 165 11:55:27 -243275203.172644 3867617752.2218 BFGS: 166 11:55:27 -247854790.117807 3952671404.8134 BFGS: 167 11:55:27 -252229208.535587 4034160665.1869 BFGS: 168 11:55:27 -257048071.642399 4124200257.8170 BFGS: 169 11:55:27 -261635515.934832 4210178386.0142 BFGS: 170 11:55:27 -266709480.169126 4305566076.8205 BFGS: 171 11:55:27 -271522493.501085 4396328489.3834 BFGS: 172 11:55:27 -276868685.768500 4497458490.7456 BFGS: 173 11:55:27 -281920658.114361 4593322806.3515 BFGS: 174 11:55:27 -287557656.815279 4700625137.4664 BFGS: 175 11:55:27 -292862861.035713 4801932517.9633 BFGS: 176 11:55:27 -298810784.980354 4915875730.2673 BFGS: 177 11:55:27 -304384468.453234 5022993339.5465 BFGS: 178 11:55:27 -310665215.849030 5144090245.1468 BFGS: 179 11:55:27 -316523693.784938 5257413838.3311 BFGS: 180 11:55:28 -323161081.759302 5386225519.2336 BFGS: 181 11:55:28 -329321797.141736 5506181478.8459 BFGS: 182 11:55:28 -336341788.799908 5643323161.7518 BFGS: 183 11:55:28 -342823382.583849 5770370819.2385 BFGS: 184 11:55:28 -350254299.707864 5916517691.7332 BFGS: 185 11:55:28 -357076730.390019 6051152718.9420 BFGS: 186 11:55:28 -364949553.712166 6207047711.7976 BFGS: 187 11:55:28 -372134171.940839 6349804758.0377 BFGS: 188 11:55:28 -380482866.500930 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Maximum force component: 4.845027587993636e+16 eV/Angstrom Maximum stress component: 40485907378430.83 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.00526917e-19 4.85691752e-18 5.00527917e-01] [0.00000000e+00 7.45888467e-17 4.99472083e-01] [6.66666667e-01 3.33333333e-01 8.33861250e-01] [6.66666667e-01 3.33333333e-01 8.32805417e-01] [3.33333333e-01 6.66666667e-01 1.67194583e-01] [3.33333333e-01 6.66666667e-01 1.66138750e-01]] cellpar = Cell([[2.092132661499007, -6.750751081205807e-16, -1.5190710433515898e-15], [-1.046066330749505, 1.8118400329452913, -3.947180000665132e-15], [-3.4945330172792876e-15, -1.0925933255323002e-14, 10.577651369673257]]) forces = [[ 1.60064917e+01 5.00455595e+01 -4.84502759e+16] [-1.60064917e+01 -5.00455595e+01 4.84502759e+16] [ 1.60064917e+01 5.00455595e+01 -4.84502759e+16] [-1.60064917e+01 -5.00455595e+01 4.84502759e+16] [ 1.60064917e+01 5.00455595e+01 -4.84502759e+16] [-1.60064917e+01 -5.00455595e+01 4.84502759e+16]] stress = [-1.14766091e+01 -1.14766091e+01 4.04859074e+13 1.05172446e-01 2.93963049e-02 -4.05923450e-14] energy per atom = -45092023942048.35 =============================================== 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