element(s): ['Ce', 'O'] AFLOW prototype label: AB2_tP6_136_a_f Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2013', '0.69876762', '0.31134152'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.31134152 0.31134152 0. ]] spacegroup = 136 cell = [[5.2013, 0, 0], [0, 5.2013, 0], [0, 0, 3.6345]] ========================================= Step Time Energy fmax BFGS: 0 15:54:08 28.813094 180.913136 BFGS: 1 15:54:08 14.485235 155.486406 BFGS: 2 15:54:08 2.507958 156.933102 BFGS: 3 15:54:08 -7.809571 139.818576 BFGS: 4 15:54:08 -16.004246 127.109841 BFGS: 5 15:54:08 -22.554646 117.044154 BFGS: 6 15:54:08 -27.816524 109.074295 BFGS: 7 15:54:08 -32.081531 102.733776 BFGS: 8 15:54:08 -35.600322 97.643344 BFGS: 9 15:54:08 -38.563917 93.521774 BFGS: 10 15:54:08 -41.141178 90.090350 BFGS: 11 15:54:08 -43.467871 87.111458 BFGS: 12 15:54:08 -45.655825 84.395479 BFGS: 13 15:54:08 -47.792444 81.741657 BFGS: 14 15:54:08 -49.926886 79.019197 BFGS: 15 15:54:08 -52.058159 76.264053 BFGS: 16 15:54:08 -54.184547 73.484343 BFGS: 17 15:54:08 -56.303712 70.685159 BFGS: 18 15:54:08 -58.413574 67.882456 BFGS: 19 15:54:08 -60.511019 65.067367 BFGS: 20 15:54:08 -62.593279 62.233061 BFGS: 21 15:54:08 -64.657044 59.398274 BFGS: 22 15:54:08 -66.699960 56.558124 BFGS: 23 15:54:08 -68.718968 53.732831 BFGS: 24 15:54:08 -70.711083 50.921536 BFGS: 25 15:54:08 -72.674596 48.133048 BFGS: 26 15:54:08 -74.607361 45.372080 BFGS: 27 15:54:08 -76.507863 42.683031 BFGS: 28 15:54:08 -78.375745 39.990483 BFGS: 29 15:54:08 -80.208629 37.341010 BFGS: 30 15:54:08 -82.005874 34.739444 BFGS: 31 15:54:08 -83.767502 32.204384 BFGS: 32 15:54:08 -85.494291 29.710778 BFGS: 33 15:54:08 -87.186044 27.277799 BFGS: 34 15:54:08 -88.844622 24.930107 BFGS: 35 15:54:08 -90.471419 22.629432 BFGS: 36 15:54:08 -92.068655 20.413362 BFGS: 37 15:54:08 -93.638390 18.256172 BFGS: 38 15:54:08 -95.183195 16.174593 BFGS: 39 15:54:08 -96.706201 14.170446 BFGS: 40 15:54:09 -98.210682 12.244853 BFGS: 41 15:54:09 -99.700061 12.233211 BFGS: 42 15:54:09 -101.177563 12.934135 BFGS: 43 15:54:09 -102.644985 13.609195 BFGS: 44 15:54:09 -104.103329 14.241465 BFGS: 45 15:54:09 -105.551305 14.795350 BFGS: 46 15:54:09 -106.984917 15.215735 BFGS: 47 15:54:09 -108.393668 15.421225 BFGS: 48 15:54:09 -109.759334 15.294603 BFGS: 49 15:54:09 -111.053969 14.667883 BFGS: 50 15:54:09 -112.236730 14.325313 BFGS: 51 15:54:09 -113.255653 14.104609 BFGS: 52 15:54:09 -114.055971 13.431996 BFGS: 53 15:54:09 -114.606236 12.258728 BFGS: 54 15:54:09 -114.949088 10.596826 BFGS: 55 15:54:09 -115.229112 8.612270 BFGS: 56 15:54:09 -115.508737 8.607382 BFGS: 57 15:54:09 -115.588413 8.827987 BFGS: 58 15:54:09 -115.595180 8.722434 BFGS: 59 15:54:09 -115.596231 8.685484 BFGS: 60 15:54:09 -115.597776 8.649826 BFGS: 61 15:54:09 -115.602711 8.570880 BFGS: 62 15:54:09 -115.614575 8.434618 BFGS: 63 15:54:09 -115.645710 8.160162 BFGS: 64 15:54:09 -115.721734 7.762657 BFGS: 65 15:54:09 -115.881263 9.297873 BFGS: 66 15:54:09 -116.096507 10.170119 BFGS: 67 15:54:09 -116.381469 10.418710 BFGS: 68 15:54:09 -116.747242 9.788379 BFGS: 69 15:54:09 -117.190073 7.232184 BFGS: 70 15:54:09 -117.437963 1.223618 BFGS: 71 15:54:09 -117.457222 0.376030 BFGS: 72 15:54:09 -117.459450 0.057328 BFGS: 73 15:54:09 -117.459461 0.011647 BFGS: 74 15:54:09 -117.459462 0.000376 BFGS: 75 15:54:09 -117.459462 0.000058 BFGS: 76 15:54:09 -117.459462 0.000000 BFGS: 77 15:54:09 -117.459462 0.000000 Minimization converged after 77 steps. Maximum force component: 2.837438699946379e-09 eV/Angstrom Maximum stress component: 8.73590685592422e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.98942952e-01 3.98942952e-01 2.39659935e-33] [6.01057048e-01 6.01057048e-01 0.00000000e+00] [1.01057048e-01 8.98942952e-01 5.00000000e-01] [8.98942952e-01 1.01057048e-01 5.00000000e-01]] cellpar = Cell([[4.4376477194954616, -5.421228792752005e-32, -1.7985097982393787e-31], [-1.5965245219518935e-31, 4.4376477194954616, -4.0559331147181925e-17], [5.702631456569988e-32, -2.6540499680613582e-17, 5.14310063562086]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.83743870e-09 -2.83743870e-09 2.59337208e-26] [ 2.83743870e-09 2.83743870e-09 -2.59337218e-26] [ 2.83743870e-09 -2.83743870e-09 2.59336980e-26] [-2.83743870e-09 2.83743870e-09 -2.59336980e-26]] stress = [ 3.30227331e-11 3.30227331e-11 -8.73590686e-11 1.60900265e-26 4.32048599e-33 -7.95758648e-49] energy per atom = -19.57657695899019 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0