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 15:47:51 -0.010322 0.008721 BFGS: 1 15:47:51 -0.010324 0.008722 BFGS: 2 15:47:51 -0.011297 0.008933 BFGS: 3 15:47:52 -0.012272 0.008843 BFGS: 4 15:47:52 -0.013213 0.008347 BFGS: 5 15:47:52 -0.014069 0.007288 BFGS: 6 15:47:52 -0.014298 0.004812 BFGS: 7 15:47:52 -0.014390 0.001683 BFGS: 8 15:47:52 -0.014391 0.001116 BFGS: 9 15:47:52 -0.014391 0.001148 BFGS: 10 15:47:52 -0.014392 0.001251 BFGS: 11 15:47:52 -0.014392 0.001387 BFGS: 12 15:47:52 -0.014393 0.001632 BFGS: 13 15:47:52 -0.014396 0.002032 BFGS: 14 15:47:52 -0.014405 0.002740 BFGS: 15 15:47:52 -0.014428 0.004002 BFGS: 16 15:47:52 -0.014474 0.005711 BFGS: 17 15:47:52 -0.014529 0.005238 BFGS: 18 15:47:52 -0.014621 0.001992 BFGS: 19 15:47:52 -0.014637 0.000526 BFGS: 20 15:47:52 -0.014641 0.000063 BFGS: 21 15:47:52 -0.014641 0.000007 BFGS: 22 15:47:52 -0.014641 0.000000 BFGS: 23 15:47:52 -0.014641 0.000000 Minimization converged after 23 steps. Maximum force component: 2.2700030029863383e-33 eV/Angstrom Maximum stress component: 5.860841649254567e-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([[4.407037305869432, -4.545872229167047e-17, -1.2039172224700313e-37], [-2.203518652934716, 3.81660626230866, -1.97566446111873e-37], [3.567981786725926e-36, 1.4625125251612156e-35, 2.9974581514462315]]) forces = [[-2.27000300e-33 1.97162286e-33 -7.11454961e-71] [ 2.26779268e-33 -1.96779446e-33 7.51678960e-37]] stress = [-5.86084165e-12 -5.86084165e-12 2.59734970e-12 6.57612460e-38 -3.79672731e-38 5.33865924e-28] energy per atom = -0.007320699833964299 =============================================== ==== 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 15:47:53 -0.016179 0.010881 BFGS: 1 15:47:53 -0.016184 0.010882 BFGS: 2 15:47:53 -0.017815 0.010812 BFGS: 3 15:47:53 -0.019393 0.010141 BFGS: 4 15:47:53 -0.020803 0.008546 BFGS: 5 15:47:53 -0.021859 0.004086 BFGS: 6 15:47:53 -0.021126 0.017561 BFGS: 7 15:47:53 -0.021885 0.001650 BFGS: 8 15:47:53 -0.021885 0.001150 BFGS: 9 15:47:53 -0.021885 0.001191 BFGS: 10 15:47:53 -0.021885 0.001292 BFGS: 11 15:47:53 -0.021886 0.001354 BFGS: 12 15:47:54 -0.021886 0.001284 BFGS: 13 15:47:54 -0.021887 0.000915 BFGS: 14 15:47:54 -0.021888 0.000345 BFGS: 15 15:47:54 -0.021888 0.000106 BFGS: 16 15:47:54 -0.021888 0.000012 BFGS: 17 15:47:54 -0.021888 0.000002 BFGS: 18 15:47:54 -0.021888 0.000000 BFGS: 19 15:47:54 -0.021888 0.000000 Minimization converged after 19 steps. Maximum force component: 6.20727760198469e-34 eV/Angstrom Maximum stress component: 5.4541312203863995e-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, 4.3505524299174057e-17, -2.0498848745410754e-38], [-1.480223299871837, 2.563821961925284, -1.0406211594635488e-37], [-2.0116150109689992e-37, -7.896333749008736e-37, 4.8345041989258055]]) forces = [[ 2.37567198e-34 -8.22956915e-35 -6.20727760e-34] [-4.27620957e-34 8.22956915e-35 6.20727760e-34]] stress = [ 5.45413122e-11 5.45413122e-11 2.51999266e-11 2.07175987e-35 1.79419668e-35 -3.09850616e-26] 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 15:47:55 -0.013424 0.010632 BFGS: 1 15:47:55 -0.013429 0.010634 BFGS: 2 15:47:55 -0.015065 0.011178 BFGS: 3 15:47:55 -0.016759 0.011381 BFGS: 4 15:47:55 -0.018451 0.011103 BFGS: 5 15:47:55 -0.020041 0.010001 BFGS: 6 15:47:55 -0.021373 0.007652 BFGS: 7 15:47:55 -0.021472 0.014248 BFGS: 8 15:47:55 -0.021753 0.006380 BFGS: 9 15:47:55 -0.021883 0.001636 BFGS: 10 15:47:55 -0.021884 0.001703 BFGS: 11 15:47:55 -0.021885 0.001356 BFGS: 12 15:47:55 -0.021885 0.001321 BFGS: 13 15:47:55 -0.021885 0.000901 BFGS: 14 15:47:55 -0.021886 0.000948 BFGS: 15 15:47:55 -0.021888 0.000706 BFGS: 16 15:47:55 -0.021888 0.000283 BFGS: 17 15:47:55 -0.021888 0.000090 BFGS: 18 15:47:55 -0.021888 0.000010 BFGS: 19 15:47:55 -0.021888 0.000001 BFGS: 20 15:47:55 -0.021888 0.000000 BFGS: 21 15:47:55 -0.021888 0.000000 Minimization converged after 21 steps. Maximum force component: 2.4688707412152883e-34 eV/Angstrom Maximum stress component: 2.4821700249095648e-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([[2.9604465960750224, -2.758545625168688e-17, -2.2826686546048147e-37], [-1.4802232980375112, 2.5638219587481386, 4.069526756877457e-38], [1.1322004049135306e-37, 7.497751692321605e-38, 4.834504195606936]]) forces = [[-1.42540319e-34 2.46887074e-34 1.55181940e-34] [ 1.42540319e-34 -2.46887074e-34 -1.55181940e-34]] stress = [-1.16808755e-11 -1.16808755e-11 -2.48217002e-11 1.58619116e-35 9.53166988e-36 1.78723289e-27] energy per atom = -0.010944170016614923 =============================================== ==== 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 15:47:56 -0.011369 0.009897 BFGS: 1 15:47:56 -0.011373 0.009900 BFGS: 2 15:47:56 -0.012922 0.010752 BFGS: 3 15:47:56 -0.014587 0.011429 BFGS: 4 15:47:56 -0.016328 0.011798 BFGS: 5 15:47:56 -0.018085 0.011660 BFGS: 6 15:47:56 -0.019762 0.010671 BFGS: 7 15:47:56 -0.021199 0.008359 BFGS: 8 15:47:56 -0.021673 0.010179 BFGS: 9 15:47:56 -0.021709 0.006708 BFGS: 10 15:47:56 -0.021881 0.002212 BFGS: 11 15:47:57 -0.021884 0.001571 BFGS: 12 15:47:57 -0.021888 0.000295 BFGS: 13 15:47:57 -0.021888 0.000308 BFGS: 14 15:47:57 -0.021888 0.000332 BFGS: 15 15:47:57 -0.021888 0.000349 BFGS: 16 15:47:57 -0.021888 0.000332 BFGS: 17 15:47:57 -0.021888 0.000239 BFGS: 18 15:47:57 -0.021888 0.000093 BFGS: 19 15:47:57 -0.021888 0.000028 BFGS: 20 15:47:57 -0.021888 0.000003 BFGS: 21 15:47:57 -0.021888 0.000000 BFGS: 22 15:47:57 -0.021888 0.000000 BFGS: 23 15:47:57 -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, 1.9253544126365237e-38], [-1.4802232977312242, 2.5638219582176327, 3.4887112193058257e-38], [1.6593632446036063e-37, -2.600218453122084e-37, 4.8345041981205155]]) forces = [[-2.85080637e-34 1.64591383e-34 1.00363856e-72] [ 2.85080637e-34 -1.64591383e-34 -1.00363856e-72]] stress = [-1.67476372e-11 -1.67476372e-11 -8.56547119e-12 1.61856240e-36 5.60686463e-37 9.62222638e-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