element(s): ['P'] AFLOW prototype label: A_oI4_74_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0446', '0.67773461', '0.7362328', '0.20058005'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0.25 0.54941995]] spacegroup = 74 cell = [[3.4189, 0, 0], [0, 5.0446, 0], [0, 0, 3.714]] ========================================= Step Time Energy fmax BFGS: 0 16:56:56 -52.905318 21.7029 BFGS: 1 16:56:56 -55.785021 23.0017 BFGS: 2 16:56:57 -58.789026 24.2844 BFGS: 3 16:56:57 -61.749512 25.6205 BFGS: 4 16:56:57 -64.546641 27.0634 BFGS: 5 16:56:57 -67.186966 28.3330 BFGS: 6 16:56:57 -69.705812 29.4485 BFGS: 7 16:56:57 -72.163257 30.4599 BFGS: 8 16:56:57 -74.583128 31.0955 BFGS: 9 16:56:57 -77.036686 31.3375 BFGS: 10 16:56:57 -79.437190 31.1747 BFGS: 11 16:56:57 -81.647911 34.8750 BFGS: 12 16:56:57 -83.679252 38.2663 BFGS: 13 16:56:57 -85.586628 41.4119 BFGS: 14 16:56:57 -87.421846 44.2876 BFGS: 15 16:56:57 -89.228195 46.8573 BFGS: 16 16:56:57 -91.060132 49.0027 BFGS: 17 16:56:57 -92.905470 50.5928 BFGS: 18 16:56:57 -94.734124 51.4214 BFGS: 19 16:56:57 -96.476074 51.3709 BFGS: 20 16:56:57 -98.009841 50.4853 BFGS: 21 16:56:57 -99.350063 48.9525 BFGS: 22 16:56:58 -100.553057 47.2015 BFGS: 23 16:56:58 -101.755837 45.3322 BFGS: 24 16:56:58 -102.947940 46.0879 BFGS: 25 16:56:58 -104.151647 49.5080 BFGS: 26 16:56:58 -105.340155 53.3437 BFGS: 27 16:56:58 -106.422981 58.4713 BFGS: 28 16:56:58 -107.661518 62.3922 BFGS: 29 16:56:58 -108.864165 66.8633 BFGS: 30 16:56:58 -110.084647 71.3389 BFGS: 31 16:56:58 -111.336602 75.6037 BFGS: 32 16:56:58 -112.641050 79.3553 BFGS: 33 16:56:58 -114.047621 81.9082 BFGS: 34 16:56:58 -115.680886 82.2324 BFGS: 35 16:56:58 -117.911811 77.6058 BFGS: 36 16:56:58 -120.965568 65.5241 BFGS: 37 16:56:58 -124.513762 50.1980 BFGS: 38 16:56:58 -127.425585 36.8235 BFGS: 39 16:56:58 -128.947055 26.8925 BFGS: 40 16:56:58 -129.567220 20.1613 BFGS: 41 16:56:58 -129.692610 15.2722 BFGS: 42 16:56:58 -129.701973 14.7093 BFGS: 43 16:56:58 -129.706914 14.1386 BFGS: 44 16:56:58 -129.707557 14.2062 BFGS: 45 16:56:58 -129.713066 15.5425 BFGS: 46 16:56:58 -129.718546 16.2885 BFGS: 47 16:56:58 -129.742262 18.2869 BFGS: 48 16:56:58 -129.794459 20.8392 BFGS: 49 16:56:58 -129.935411 24.6182 BFGS: 50 16:56:58 -130.257544 28.2486 BFGS: 51 16:56:58 -130.878160 27.6255 BFGS: 52 16:56:58 -131.601197 18.6550 BFGS: 53 16:56:58 -131.950447 8.4207 BFGS: 54 16:56:58 -132.047518 2.6878 BFGS: 55 16:56:58 -132.070962 0.3015 BFGS: 56 16:56:58 -132.073368 0.2430 BFGS: 57 16:56:59 -132.073737 0.0663 BFGS: 58 16:56:59 -132.073744 0.0042 BFGS: 59 16:56:59 -132.073744 0.0001 BFGS: 60 16:56:59 -132.073744 0.0000 BFGS: 61 16:56:59 -132.073744 0.0000 BFGS: 62 16:56:59 -132.073744 0.0000 Minimization converged after 62 steps. Maximum force component: 4.320381404613854e-11 eV/Angstrom Maximum stress component: 4.2839614956817946e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[7.37147702e-34 2.50000000e-01 5.00000000e-01] [1.45949379e-33 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 9.20074989e-14] [5.00000000e-01 2.50000000e-01 1.00000000e+00]] cellpar = Cell([[3.579994293689148, 3.985513720773243e-36, 0.0], [5.297527674488239e-34, 4.046385794704674, 0.0], [0.0, 0.0, 2.0669106691456136]]) forces = [[ 0.0000000e+00 0.0000000e+00 -4.3203814e-11] [ 0.0000000e+00 0.0000000e+00 4.3203814e-11] [ 0.0000000e+00 0.0000000e+00 -4.3203814e-11] [ 0.0000000e+00 0.0000000e+00 4.3203814e-11]] stress = [-4.70477433e-11 8.17510497e-11 -4.28396150e-10 0.00000000e+00 0.00000000e+00 1.98326591e-44] energy per atom = -33.018436005556545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oI4_74_e, while relaxed is A_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.