element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 15:28:14 -0.039798 0.0137 BFGS: 1 15:28:14 -0.039804 0.0137 BFGS: 2 15:28:14 -0.041273 0.0140 BFGS: 3 15:28:14 -0.042743 0.0142 BFGS: 4 15:28:14 -0.044206 0.0144 BFGS: 5 15:28:14 -0.045650 0.0144 BFGS: 6 15:28:14 -0.047062 0.0144 BFGS: 7 15:28:14 -0.048428 0.0143 BFGS: 8 15:28:14 -0.049731 0.0140 BFGS: 9 15:28:14 -0.050949 0.0135 BFGS: 10 15:28:14 -0.052061 0.0129 BFGS: 11 15:28:14 -0.053041 0.0120 BFGS: 12 15:28:14 -0.053859 0.0124 BFGS: 13 15:28:14 -0.054482 0.0146 BFGS: 14 15:28:14 -0.054876 0.0171 BFGS: 15 15:28:14 -0.055012 0.0197 BFGS: 16 15:28:14 -0.055039 0.0195 BFGS: 17 15:28:14 -0.055965 0.0156 BFGS: 18 15:28:14 -0.057624 0.0108 BFGS: 19 15:28:14 -0.060127 0.0122 BFGS: 20 15:28:14 -0.061883 0.0119 BFGS: 21 15:28:14 -0.063171 0.0109 BFGS: 22 15:28:14 -0.064173 0.0091 BFGS: 23 15:28:14 -0.064912 0.0067 BFGS: 24 15:28:14 -0.065361 0.0049 BFGS: 25 15:28:14 -0.065481 0.0054 BFGS: 26 15:28:14 -0.065490 0.0053 BFGS: 27 15:28:14 -0.065492 0.0053 BFGS: 28 15:28:14 -0.065493 0.0053 BFGS: 29 15:28:14 -0.065495 0.0053 BFGS: 30 15:28:14 -0.065500 0.0053 BFGS: 31 15:28:14 -0.065513 0.0051 BFGS: 32 15:28:14 -0.065542 0.0045 BFGS: 33 15:28:14 -0.065601 0.0034 BFGS: 34 15:28:14 -0.065681 0.0017 BFGS: 35 15:28:14 -0.065736 0.0011 BFGS: 36 15:28:14 -0.065753 0.0004 BFGS: 37 15:28:14 -0.065755 0.0001 BFGS: 38 15:28:14 -0.065755 0.0000 BFGS: 39 15:28:14 -0.065755 0.0000 BFGS: 40 15:28:14 -0.065755 0.0000 BFGS: 41 15:28:14 -0.065755 0.0000 Minimization converged after 41 steps. Maximum force component: 2.410399638181092e-10 eV/Angstrom Maximum stress component: 3.530860736363931e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61799262] [0.66666666 0.33333334 0.11799262] [0.66666666 0.33333334 0.38200738] [0.33333333 0.66666667 0.88200738]] cellpar = Cell([[2.832358666696684, -9.629955424944638e-17, -6.801891052739184e-38], [-1.416179333348342, 2.45289455798835, 3.3910098749462686e-38], [1.720525262408109e-37, 4.13297254333619e-36, 10.10014753552291]]) forces = [[-9.09154062e-35 -9.86302753e-47 -2.41039964e-10] [ 9.24236691e-35 -8.13474394e-35 -2.41039964e-10] [ 8.94948529e-35 2.46047035e-36 2.41039964e-10] [ 4.10855598e-48 7.87350513e-35 2.41039964e-10]] stress = [ 2.03442704e-11 2.03442704e-11 -3.53086074e-11 -1.03650792e-35 -2.35058349e-48 -9.74231232e-27] energy per atom = -0.016438827182647348 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]] spacegroup = 194 cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]] ========================================= Step Time Energy fmax BFGS: 0 15:28:15 -9.376470 0.3883 BFGS: 1 15:28:15 -9.381505 0.0597 BFGS: 2 15:28:15 -9.381637 0.0343 BFGS: 3 15:28:15 -9.381656 0.0361 BFGS: 4 15:28:15 -9.381977 0.0556 BFGS: 5 15:28:15 -9.382499 0.1089 BFGS: 6 15:28:16 -9.383513 0.1683 BFGS: 7 15:28:16 -9.384583 0.1971 BFGS: 8 15:28:16 -9.385758 0.2041 BFGS: 9 15:28:16 -9.386999 0.1941 BFGS: 10 15:28:16 -9.388221 0.1716 BFGS: 11 15:28:16 -9.389323 0.1424 BFGS: 12 15:28:16 -9.390240 0.1123 BFGS: 13 15:28:16 -9.390957 0.0854 BFGS: 14 15:28:16 -9.391498 0.0630 BFGS: 15 15:28:16 -9.391891 0.0444 BFGS: 16 15:28:16 -9.392160 0.0285 BFGS: 17 15:28:16 -9.392322 0.0186 BFGS: 18 15:28:16 -9.392392 0.0195 BFGS: 19 15:28:16 -9.392409 0.0197 BFGS: 20 15:28:16 -9.392455 0.0201 BFGS: 21 15:28:16 -9.392558 0.0251 BFGS: 22 15:28:16 -9.392751 0.0356 BFGS: 23 15:28:16 -9.393022 0.0439 BFGS: 24 15:28:16 -9.393374 0.0501 BFGS: 25 15:28:16 -9.393802 0.0550 BFGS: 26 15:28:16 -9.394301 0.0588 BFGS: 27 15:28:16 -9.394865 0.0621 BFGS: 28 15:28:16 -9.395491 0.0646 BFGS: 29 15:28:16 -9.396177 0.0672 BFGS: 30 15:28:16 -9.396917 0.0689 BFGS: 31 15:28:16 -9.397718 0.0719 BFGS: 32 15:28:16 -9.398555 0.0718 BFGS: 33 15:28:16 -9.399485 0.0803 BFGS: 34 15:28:16 -9.400336 0.0662 BFGS: 35 15:28:16 -9.401492 0.1079 BFGS: 36 15:28:16 -9.402302 0.0809 BFGS: 37 15:28:16 -9.403230 0.0967 BFGS: 38 15:28:16 -9.404029 0.0912 BFGS: 39 15:28:16 -9.404804 0.1030 BFGS: 40 15:28:16 -9.405798 0.0983 BFGS: 41 15:28:16 -9.406455 0.0927 BFGS: 42 15:28:16 -9.407030 0.0821 BFGS: 43 15:28:16 -9.407539 0.0704 BFGS: 44 15:28:16 -9.407977 0.0571 BFGS: 45 15:28:16 -9.408334 0.0425 BFGS: 46 15:28:16 -9.408601 0.0270 BFGS: 47 15:28:16 -9.408770 0.0108 BFGS: 48 15:28:16 -9.408831 0.0045 BFGS: 49 15:28:16 -9.408833 0.0012 BFGS: 50 15:28:16 -9.408834 0.0002 BFGS: 51 15:28:16 -9.408834 0.0000 BFGS: 52 15:28:17 -9.408834 0.0000 BFGS: 53 15:28:17 -9.408834 0.0000 Minimization converged after 53 steps. Maximum force component: 2.3364983542991557e-09 eV/Angstrom Maximum stress component: 9.287923324235699e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.68314429] [0.66666666 0.33333334 0.18314429] [0.66666666 0.33333334 0.31685571] [0.33333333 0.66666667 0.81685571]] cellpar = Cell([[2.8544175361590827, -1.3375415676364978e-17, 1.032246228738026e-35], [-1.4272087680795413, 2.471998099321553, 1.6216051184374467e-35], [1.5204349619004088e-35, -2.666713922180463e-35, 5.512733282015032]]) forces = [[ 6.44416046e-45 -1.13025107e-44 2.33649835e-09] [-1.32854032e-33 7.93482527e-35 2.33649835e-09] [-4.58117351e-35 7.14134274e-34 -2.33649835e-09] [-5.03929086e-34 2.38044758e-34 -2.33649835e-09]] stress = [9.28792332e-11 9.28792332e-11 8.49136311e-11 3.61797313e-33 2.08883776e-33 4.59219374e-26] energy per atom = -2.3522084261464067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1