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 17:10:34 -52.905318 21.702941 BFGS: 1 17:10:35 -55.785021 23.001732 BFGS: 2 17:10:35 -58.789026 24.284404 BFGS: 3 17:10:35 -61.749512 25.620468 BFGS: 4 17:10:35 -64.546641 27.063380 BFGS: 5 17:10:35 -67.186966 28.332994 BFGS: 6 17:10:35 -69.705812 29.448482 BFGS: 7 17:10:35 -72.163257 30.459853 BFGS: 8 17:10:35 -74.583128 31.095548 BFGS: 9 17:10:35 -77.036686 31.337541 BFGS: 10 17:10:35 -79.437190 31.174727 BFGS: 11 17:10:35 -81.647911 34.874999 BFGS: 12 17:10:35 -83.679252 38.266320 BFGS: 13 17:10:35 -85.586628 41.411877 BFGS: 14 17:10:35 -87.421846 44.287642 BFGS: 15 17:10:36 -89.228195 46.857254 BFGS: 16 17:10:36 -91.060132 49.002664 BFGS: 17 17:10:37 -92.905470 50.592831 BFGS: 18 17:10:37 -94.734124 51.421371 BFGS: 19 17:10:37 -96.476074 51.370887 BFGS: 20 17:10:38 -98.009841 50.485340 BFGS: 21 17:10:38 -99.350063 48.952508 BFGS: 22 17:10:38 -100.553057 47.201504 BFGS: 23 17:10:38 -101.755837 45.332154 BFGS: 24 17:10:38 -102.947940 46.087856 BFGS: 25 17:10:39 -104.151647 49.508037 BFGS: 26 17:10:39 -105.340155 53.343690 BFGS: 27 17:10:39 -106.422981 58.471319 BFGS: 28 17:10:40 -107.661518 62.392164 BFGS: 29 17:10:40 -108.864165 66.863324 BFGS: 30 17:10:40 -110.084647 71.338855 BFGS: 31 17:10:41 -111.336602 75.603669 BFGS: 32 17:10:41 -112.641050 79.355278 BFGS: 33 17:10:41 -114.047621 81.908159 BFGS: 34 17:10:42 -115.680886 82.232406 BFGS: 35 17:10:42 -117.911811 77.605822 BFGS: 36 17:10:42 -120.965568 65.524134 BFGS: 37 17:10:43 -124.513762 50.197966 BFGS: 38 17:10:43 -127.425585 36.823530 BFGS: 39 17:10:43 -128.947055 26.892546 BFGS: 40 17:10:44 -129.567220 20.161275 BFGS: 41 17:10:44 -129.692610 15.272232 BFGS: 42 17:10:44 -129.701973 14.709296 BFGS: 43 17:10:45 -129.706914 14.138635 BFGS: 44 17:10:45 -129.707557 14.206179 BFGS: 45 17:10:45 -129.713066 15.542477 BFGS: 46 17:10:46 -129.718546 16.288478 BFGS: 47 17:10:46 -129.742262 18.286851 BFGS: 48 17:10:46 -129.794459 20.839235 BFGS: 49 17:10:47 -129.935411 24.618182 BFGS: 50 17:10:47 -130.257544 28.248605 BFGS: 51 17:10:47 -130.878160 27.625544 BFGS: 52 17:10:48 -131.601197 18.655047 BFGS: 53 17:10:48 -131.950447 8.420693 BFGS: 54 17:10:49 -132.047518 2.687755 BFGS: 55 17:10:49 -132.070962 0.301497 BFGS: 56 17:10:49 -132.073368 0.243050 BFGS: 57 17:10:50 -132.073737 0.066346 BFGS: 58 17:10:50 -132.073744 0.004205 BFGS: 59 17:10:50 -132.073744 0.000083 BFGS: 60 17:10:51 -132.073744 0.000002 BFGS: 61 17:10:51 -132.073744 0.000000 BFGS: 62 17:10:52 -132.073744 0.000000 Minimization converged after 62 steps. Maximum force component: 4.322189074814184e-11 eV/Angstrom Maximum stress component: 4.283947683408012e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[0.00000000e+00 2.50000000e-01 5.00000000e-01] [1.08032633e-33 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 9.23820612e-14] [5.00000000e-01 2.50000000e-01 1.00000000e+00]] cellpar = Cell([[3.5799942936891482, -1.0287431181219875e-34, 0.0], [5.510601529707226e-34, 4.046385794704674, 0.0], [0.0, 0.0, 2.0669106691456136]]) forces = [[ 0.00000000e+00 0.00000000e+00 -4.32218907e-11] [ 0.00000000e+00 0.00000000e+00 4.32218907e-11] [-8.69419622e-64 -6.38407112e-30 -4.32218907e-11] [ 8.69419622e-64 6.38407112e-30 4.32218907e-11]] stress = [-4.70433660e-11 8.17407878e-11 -4.28394768e-10 0.00000000e+00 0.00000000e+00 -1.70176988e-33] 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.