element(s): ['P'] AFLOW prototype label: A_tI4_139_e Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4848', '4.3092402', '0.10450128'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0. 0.10450128]] spacegroup = 139 cell = [[2.4848, 0, 0], [0, 2.4848, 0], [0, 0, 10.7076]] ========================================= Step Time Energy fmax BFGS: 0 09:47:42 -52.976857 23.098633 BFGS: 1 09:47:42 -56.093899 24.330174 BFGS: 2 09:47:42 -59.306602 25.623204 BFGS: 3 09:47:42 -62.239531 26.986222 BFGS: 4 09:47:42 -65.234856 27.775582 BFGS: 5 09:47:42 -68.215686 28.275640 BFGS: 6 09:47:42 -71.146097 28.499947 BFGS: 7 09:47:42 -74.011853 28.238844 BFGS: 8 09:47:42 -77.024765 27.510865 BFGS: 9 09:47:42 -80.090735 26.365958 BFGS: 10 09:47:42 -82.558268 27.900342 BFGS: 11 09:47:42 -84.920116 29.588276 BFGS: 12 09:47:42 -87.316015 30.954123 BFGS: 13 09:47:42 -89.768741 32.056273 BFGS: 14 09:47:42 -92.265471 32.703474 BFGS: 15 09:47:42 -94.731632 33.263588 BFGS: 16 09:47:42 -97.194344 33.535884 BFGS: 17 09:47:42 -99.711788 33.758490 BFGS: 18 09:47:42 -102.210686 33.644461 BFGS: 19 09:47:42 -104.663696 33.239069 BFGS: 20 09:47:43 -107.047775 32.499696 BFGS: 21 09:47:43 -109.355319 31.510201 BFGS: 22 09:47:43 -111.480987 29.461522 BFGS: 23 09:47:43 -113.590295 27.969005 BFGS: 24 09:47:43 -115.240832 25.706944 BFGS: 25 09:47:43 -117.154527 26.707281 BFGS: 26 09:47:43 -118.363446 31.464408 BFGS: 27 09:47:43 -119.618832 38.929196 BFGS: 28 09:47:43 -120.834657 44.563166 BFGS: 29 09:47:43 -122.425220 50.370042 BFGS: 30 09:47:43 -124.576514 51.206145 BFGS: 31 09:47:43 -128.165467 46.869050 BFGS: 32 09:47:43 -132.806653 32.394193 BFGS: 33 09:47:43 -135.589051 9.821607 BFGS: 34 09:47:43 -136.011803 2.146385 BFGS: 35 09:47:43 -136.038425 0.277244 BFGS: 36 09:47:43 -136.038776 0.003884 BFGS: 37 09:47:43 -136.038776 0.001149 BFGS: 38 09:47:43 -136.038777 0.000284 BFGS: 39 09:47:43 -136.038777 0.000003 BFGS: 40 09:47:43 -136.038777 0.000000 BFGS: 41 09:47:43 -136.038777 0.000000 Minimization converged after 41 steps. Maximum force component: 6.318044838552521e-09 eV/Angstrom Maximum stress component: 2.803260537441638e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[1.14954076e-32 6.01608495e-33 1.42368587e-01] [0.00000000e+00 1.60045605e-16 8.57631413e-01] [5.00000000e-01 5.00000000e-01 6.42368587e-01] [5.00000000e-01 5.00000000e-01 3.57631413e-01]] cellpar = Cell([[2.0488327124714263, -5.202296371147737e-35, 7.708945124697128e-32], [1.0536368184358356e-33, 2.048832712471426, -5.51641002955552e-17], [1.072095426420904e-32, -5.288424151610415e-16, 7.110444483487958]]) forces = [[-1.01015252e-31 4.69907585e-25 -6.31804484e-09] [ 1.51522878e-31 -4.69907244e-25 6.31804484e-09] [-3.78807194e-32 4.69907244e-25 -6.31804484e-09] [ 9.52619346e-42 -4.69907206e-25 6.31804484e-09]] stress = [-2.80326054e-10 -2.80326054e-10 2.75735159e-10 -1.14502637e-25 -6.76873009e-33 1.50296000e-48] energy per atom = -34.00969412537302 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0