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 13:51:41 28.813094 180.9131 BFGS: 1 13:51:41 14.485235 155.4864 BFGS: 2 13:51:41 2.507958 156.9331 BFGS: 3 13:51:41 -7.809571 139.8186 BFGS: 4 13:51:41 -16.004246 127.1098 BFGS: 5 13:51:41 -22.554646 117.0442 BFGS: 6 13:51:41 -27.816524 109.0743 BFGS: 7 13:51:41 -32.081531 102.7338 BFGS: 8 13:51:41 -35.600322 97.6433 BFGS: 9 13:51:41 -38.563917 93.5218 BFGS: 10 13:51:41 -41.141178 90.0903 BFGS: 11 13:51:41 -43.467871 87.1115 BFGS: 12 13:51:41 -45.655825 84.3955 BFGS: 13 13:51:41 -47.792444 81.7417 BFGS: 14 13:51:41 -49.926886 79.0192 BFGS: 15 13:51:41 -52.058159 76.2641 BFGS: 16 13:51:41 -54.184547 73.4843 BFGS: 17 13:51:41 -56.303712 70.6852 BFGS: 18 13:51:41 -58.413574 67.8825 BFGS: 19 13:51:41 -60.511019 65.0674 BFGS: 20 13:51:41 -62.593279 62.2331 BFGS: 21 13:51:41 -64.657044 59.3983 BFGS: 22 13:51:41 -66.699960 56.5581 BFGS: 23 13:51:41 -68.718968 53.7328 BFGS: 24 13:51:41 -70.711083 50.9215 BFGS: 25 13:51:41 -72.674596 48.1330 BFGS: 26 13:51:41 -74.607361 45.3721 BFGS: 27 13:51:41 -76.507863 42.6830 BFGS: 28 13:51:41 -78.375745 39.9905 BFGS: 29 13:51:41 -80.208629 37.3410 BFGS: 30 13:51:41 -82.005874 34.7394 BFGS: 31 13:51:41 -83.767502 32.2044 BFGS: 32 13:51:41 -85.494291 29.7108 BFGS: 33 13:51:41 -87.186044 27.2778 BFGS: 34 13:51:41 -88.844622 24.9301 BFGS: 35 13:51:41 -90.471419 22.6294 BFGS: 36 13:51:41 -92.068655 20.4134 BFGS: 37 13:51:41 -93.638390 18.2562 BFGS: 38 13:51:41 -95.183195 16.1746 BFGS: 39 13:51:41 -96.706201 14.1704 BFGS: 40 13:51:41 -98.210682 12.2449 BFGS: 41 13:51:41 -99.700061 12.2332 BFGS: 42 13:51:41 -101.177563 12.9341 BFGS: 43 13:51:41 -102.644985 13.6092 BFGS: 44 13:51:41 -104.103329 14.2415 BFGS: 45 13:51:41 -105.551305 14.7953 BFGS: 46 13:51:41 -106.984917 15.2157 BFGS: 47 13:51:41 -108.393668 15.4212 BFGS: 48 13:51:41 -109.759334 15.2946 BFGS: 49 13:51:41 -111.053969 14.6679 BFGS: 50 13:51:41 -112.236730 14.3253 BFGS: 51 13:51:41 -113.255653 14.1046 BFGS: 52 13:51:41 -114.055971 13.4320 BFGS: 53 13:51:41 -114.606236 12.2587 BFGS: 54 13:51:41 -114.949088 10.5968 BFGS: 55 13:51:41 -115.229112 8.6123 BFGS: 56 13:51:41 -115.508737 8.6074 BFGS: 57 13:51:42 -115.588413 8.8280 BFGS: 58 13:51:42 -115.595180 8.7224 BFGS: 59 13:51:42 -115.596231 8.6855 BFGS: 60 13:51:42 -115.597776 8.6498 BFGS: 61 13:51:42 -115.602711 8.5709 BFGS: 62 13:51:42 -115.614575 8.4346 BFGS: 63 13:51:42 -115.645710 8.1602 BFGS: 64 13:51:42 -115.721734 7.7627 BFGS: 65 13:51:42 -115.881263 9.2979 BFGS: 66 13:51:42 -116.096507 10.1701 BFGS: 67 13:51:42 -116.381469 10.4187 BFGS: 68 13:51:42 -116.747242 9.7884 BFGS: 69 13:51:42 -117.190073 7.2322 BFGS: 70 13:51:42 -117.437963 1.2236 BFGS: 71 13:51:42 -117.457222 0.3760 BFGS: 72 13:51:42 -117.459450 0.0573 BFGS: 73 13:51:42 -117.459461 0.0116 BFGS: 74 13:51:42 -117.459462 0.0004 BFGS: 75 13:51:42 -117.459462 0.0001 BFGS: 76 13:51:42 -117.459462 0.0000 BFGS: 77 13:51:42 -117.459462 0.0000 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