element(s): ['H'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['4.651', '0.79916147'] Parameter values for parameter set 1: ['3.302', '1.6282556'] Parameter values for parameter set 2: ['3.446', '1.6268717'] Parameter values for parameter set 3: ['3.5577', '1.6337803'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]] ========================================= Step Time Energy fmax BFGS: 0 14:59:46 -0.010322 0.008721 BFGS: 1 14:59:46 -0.010324 0.008722 BFGS: 2 14:59:46 -0.011297 0.008933 BFGS: 3 14:59:46 -0.012272 0.008843 BFGS: 4 14:59:46 -0.013213 0.008347 BFGS: 5 14:59:46 -0.014069 0.007288 BFGS: 6 14:59:46 -0.014298 0.004812 BFGS: 7 14:59:46 -0.014390 0.001683 BFGS: 8 14:59:46 -0.014391 0.001116 BFGS: 9 14:59:46 -0.014391 0.001148 BFGS: 10 14:59:46 -0.014392 0.001251 BFGS: 11 14:59:46 -0.014392 0.001387 BFGS: 12 14:59:46 -0.014393 0.001632 BFGS: 13 14:59:46 -0.014396 0.002032 BFGS: 14 14:59:46 -0.014405 0.002740 BFGS: 15 14:59:46 -0.014428 0.004002 BFGS: 16 14:59:46 -0.014474 0.005711 BFGS: 17 14:59:46 -0.014529 0.005238 BFGS: 18 14:59:47 -0.014621 0.001992 BFGS: 19 14:59:47 -0.014637 0.000526 BFGS: 20 14:59:47 -0.014641 0.000063 BFGS: 21 14:59:47 -0.014641 0.000007 BFGS: 22 14:59:47 -0.014641 0.000000 BFGS: 23 14:59:47 -0.014641 0.000000 Minimization converged after 23 steps. Maximum force component: 3.797766748033314e-33 eV/Angstrom Maximum stress component: 5.860846238769506e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[4.407037305869431, 1.2280956553945911e-17, -3.5924333493982386e-38], [-2.2035186529347155, 3.816606262308659, -2.572696161329243e-37], [5.614665901984341e-39, 1.6263588023376384e-35, 2.997458151446232]]) forces = [[ 2.75848466e-33 -1.83762907e-33 1.10033264e-70] [-2.75848466e-33 3.79776675e-33 -2.51387166e-70]] stress = [-5.86084624e-12 -5.86084624e-12 2.59734707e-12 1.13109343e-35 -1.92873747e-35 1.12283440e-27] energy per atom = -0.007320699833964296 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.302, 0, 0], [-1.651, 2.8596158832962, 0], [0, 0, 5.3765]] ========================================= Step Time Energy fmax BFGS: 0 14:59:48 -0.016179 0.010881 BFGS: 1 14:59:48 -0.016184 0.010882 BFGS: 2 14:59:48 -0.017815 0.010812 BFGS: 3 14:59:48 -0.019393 0.010141 BFGS: 4 14:59:49 -0.020803 0.008546 BFGS: 5 14:59:49 -0.021859 0.004086 BFGS: 6 14:59:49 -0.021126 0.017561 BFGS: 7 14:59:49 -0.021885 0.001650 BFGS: 8 14:59:49 -0.021885 0.001150 BFGS: 9 14:59:49 -0.021885 0.001191 BFGS: 10 14:59:49 -0.021885 0.001292 BFGS: 11 14:59:49 -0.021886 0.001354 BFGS: 12 14:59:49 -0.021886 0.001284 BFGS: 13 14:59:49 -0.021887 0.000915 BFGS: 14 14:59:49 -0.021888 0.000345 BFGS: 15 14:59:49 -0.021888 0.000106 BFGS: 16 14:59:50 -0.021888 0.000012 BFGS: 17 14:59:50 -0.021888 0.000002 BFGS: 18 14:59:50 -0.021888 0.000000 BFGS: 19 14:59:50 -0.021888 0.000000 Minimization converged after 19 steps. Maximum force component: 5.7016127552057155e-34 eV/Angstrom Maximum stress component: 5.454128791837084e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.960446599743674, 1.065750922733796e-17, 2.7953991285392292e-39], [-1.480223299871837, 2.5638219619252824, -3.173873599986977e-38], [-5.377611475936858e-39, 3.5451976101376667e-37, 4.834504198925807]]) forces = [[ 5.70161276e-34 -3.29182766e-34 4.43402166e-72] [-5.70161276e-34 3.29182766e-34 -4.43402166e-72]] stress = [ 5.45412879e-11 5.45412879e-11 2.51999294e-11 -1.16536493e-35 2.24274585e-36 -8.73444644e-27] energy per atom = -0.01094417001661491 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.446, 0, 0], [-1.723, 2.9843235414412, 0], [0, 0, 5.6062]] ========================================= Step Time Energy fmax BFGS: 0 14:59:51 -0.013424 0.010632 BFGS: 1 14:59:51 -0.013429 0.010634 BFGS: 2 14:59:52 -0.015065 0.011178 BFGS: 3 14:59:52 -0.016759 0.011381 BFGS: 4 14:59:52 -0.018451 0.011103 BFGS: 5 14:59:52 -0.020041 0.010001 BFGS: 6 14:59:52 -0.021373 0.007652 BFGS: 7 14:59:52 -0.021472 0.014248 BFGS: 8 14:59:52 -0.021753 0.006380 BFGS: 9 14:59:52 -0.021883 0.001636 BFGS: 10 14:59:52 -0.021884 0.001703 BFGS: 11 14:59:52 -0.021885 0.001356 BFGS: 12 14:59:52 -0.021885 0.001321 BFGS: 13 14:59:52 -0.021885 0.000901 BFGS: 14 14:59:52 -0.021886 0.000948 BFGS: 15 14:59:52 -0.021888 0.000706 BFGS: 16 14:59:52 -0.021888 0.000283 BFGS: 17 14:59:52 -0.021888 0.000090 BFGS: 18 14:59:52 -0.021888 0.000010 BFGS: 19 14:59:52 -0.021888 0.000001 BFGS: 20 14:59:52 -0.021888 0.000000 BFGS: 21 14:59:52 -0.021888 0.000000 Minimization converged after 21 steps. Maximum force component: 2.482911039089366e-33 eV/Angstrom Maximum stress component: 2.4821692889310438e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.960446596075024, 2.089289457122191e-17, 6.567117835348697e-38], [-1.480223298037512, 2.563821958748139, -1.8718375309288286e-38], [6.693713180519509e-38, -4.5547679428186214e-37, 4.834504195606935]]) forces = [[ 4.15742596e-35 -3.08608843e-35 -2.48291104e-33] [-4.15742596e-35 3.08608843e-35 2.48291104e-33]] stress = [-1.16808530e-11 -1.16808530e-11 -2.48216929e-11 4.21632345e-37 1.69602180e-37 1.92521582e-27] energy per atom = -0.010944170016614928 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5577, 0, 0], [-1.77885, 3.0810585790439, 0], [0, 0, 5.8125]] ========================================= Step Time Energy fmax BFGS: 0 14:59:54 -0.011369 0.009897 BFGS: 1 14:59:54 -0.011373 0.009900 BFGS: 2 14:59:54 -0.012922 0.010752 BFGS: 3 14:59:54 -0.014587 0.011429 BFGS: 4 14:59:54 -0.016328 0.011798 BFGS: 5 14:59:54 -0.018085 0.011660 BFGS: 6 14:59:54 -0.019762 0.010671 BFGS: 7 14:59:54 -0.021199 0.008359 BFGS: 8 14:59:54 -0.021673 0.010179 BFGS: 9 14:59:54 -0.021709 0.006708 BFGS: 10 14:59:54 -0.021881 0.002212 BFGS: 11 14:59:54 -0.021884 0.001571 BFGS: 12 14:59:54 -0.021888 0.000295 BFGS: 13 14:59:54 -0.021888 0.000308 BFGS: 14 14:59:54 -0.021888 0.000332 BFGS: 15 14:59:54 -0.021888 0.000349 BFGS: 16 14:59:54 -0.021888 0.000332 BFGS: 17 14:59:54 -0.021888 0.000239 BFGS: 18 14:59:54 -0.021888 0.000093 BFGS: 19 14:59:54 -0.021888 0.000028 BFGS: 20 14:59:54 -0.021888 0.000003 BFGS: 21 14:59:54 -0.021888 0.000000 BFGS: 22 14:59:55 -0.021888 0.000000 BFGS: 23 14:59:55 -0.021888 0.000000 Minimization converged after 23 steps. Maximum force component: 2.8508063734801875e-34 eV/Angstrom Maximum stress component: 1.6747637203002636e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.9604465954624484, 1.7272807110935064e-16, 2.6678377810936766e-36], [-1.4802232977312242, 2.5638219582176327, 4.361143779050888e-36], [2.464361941576724e-35, -2.438584046400559e-35, 4.8345041981205155]]) forces = [[-2.85080637e-34 1.64591383e-34 1.08706291e-70] [ 2.85080637e-34 -1.64591383e-34 -1.08706291e-70]] stress = [-1.67476372e-11 -1.67476372e-11 -8.56547119e-12 8.09281202e-37 2.80343232e-37 7.78626446e-27] energy per atom = -0.010944170016614924 =============================================== 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, 2, 3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1