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_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 10:44:28 -0.011033 0.009497 BFGS: 1 10:44:28 -0.011036 0.009499 BFGS: 2 10:44:29 -0.012137 0.009908 BFGS: 3 10:44:30 -0.013257 0.009963 BFGS: 4 10:44:30 -0.014348 0.009513 BFGS: 5 10:44:31 -0.015329 0.008278 BFGS: 6 10:44:32 -0.015251 0.010149 BFGS: 7 10:44:32 -0.015581 0.002095 BFGS: 8 10:44:33 -0.015582 0.001603 BFGS: 9 10:44:34 -0.015582 0.001647 BFGS: 10 10:44:34 -0.015582 0.001880 BFGS: 11 10:44:35 -0.015584 0.002161 BFGS: 12 10:44:35 -0.015587 0.002704 BFGS: 13 10:44:36 -0.015597 0.003617 BFGS: 14 10:44:36 -0.015625 0.005374 BFGS: 15 10:44:37 -0.015695 0.008112 BFGS: 16 10:44:38 -0.015777 0.007397 BFGS: 17 10:44:38 -0.015825 0.005405 BFGS: 18 10:44:39 -0.015918 0.005341 BFGS: 19 10:44:39 -0.015738 0.009125 BFGS: 20 10:44:40 -0.016038 0.000544 BFGS: 21 10:44:40 -0.016039 0.000309 BFGS: 22 10:44:41 -0.016039 0.000117 BFGS: 23 10:44:41 -0.016039 0.000133 BFGS: 24 10:44:42 -0.016039 0.000456 BFGS: 25 10:44:42 -0.016039 0.000099 BFGS: 26 10:44:42 -0.016039 0.000083 BFGS: 27 10:44:43 -0.016039 0.000556 BFGS: 28 10:44:43 -0.016039 0.000072 BFGS: 29 10:44:44 -0.016039 0.000041 BFGS: 30 10:44:44 -0.016039 0.000064 BFGS: 31 10:44:45 -0.016039 0.000000 BFGS: 32 10:44:45 -0.016039 0.000000 Minimization converged after 32 steps. Maximum force component: 3.940910339836525e-33 eV/Angstrom Maximum stress component: 2.691710160587118e-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([[4.43023444113523, 1.5865684516390202e-17, -4.893844855161811e-38], [-2.215117220567615, 3.836695570743864, -7.556265128737739e-37], [-2.780805089997935e-37, -7.081701079917215e-37, 2.974337570406329]]) forces = [[ 2.27528565e-33 3.94091034e-33 -8.26419067e-70] [-2.27528565e-33 -3.94091034e-33 8.26419067e-70]] stress = [-2.69171016e-12 -2.69171016e-12 -1.64422447e-12 -3.37096352e-49 -4.87774462e-50 -1.56276139e-27] energy per atom = -0.008019611701740217 =============================================== ==== 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 10:44:55 -0.016991 0.012257 BFGS: 1 10:44:55 -0.016998 0.012259 BFGS: 2 10:44:56 -0.018845 0.012573 BFGS: 3 10:44:56 -0.020695 0.012162 BFGS: 4 10:44:56 -0.022395 0.010497 BFGS: 5 10:44:57 -0.023669 0.005615 BFGS: 6 10:44:57 -0.022401 0.027476 BFGS: 7 10:44:58 -0.023699 0.003140 BFGS: 8 10:44:58 -0.023700 0.002329 BFGS: 9 10:44:58 -0.023700 0.002388 BFGS: 10 10:44:59 -0.023701 0.002637 BFGS: 11 10:44:59 -0.023703 0.002533 BFGS: 12 10:44:59 -0.023706 0.001734 BFGS: 13 10:45:00 -0.023708 0.000629 BFGS: 14 10:45:00 -0.023709 0.000172 BFGS: 15 10:45:01 -0.023709 0.000018 BFGS: 16 10:45:01 -0.023709 0.000002 BFGS: 17 10:45:01 -0.023709 0.000000 BFGS: 18 10:45:02 -0.023709 0.000000 Minimization converged after 18 steps. Maximum force component: 1.2428504150683065e-33 eV/Angstrom Maximum stress component: 5.4041957928670595e-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([[2.963391954441006, 1.36473092198269e-16, -4.6973822123842356e-38], [-1.481695977220503, 2.566372713916329, 1.9777347868682245e-38], [-1.9491260295984277e-37, -9.16795597926577e-37, 4.839936229340906]]) forces = [[-3.80485687e-34 1.64755135e-34 -1.24285042e-33] [ 1.90242843e-34 4.94265406e-34 1.24285042e-33]] stress = [ 5.40419579e-11 5.40419579e-11 2.37198820e-11 -5.21689873e-35 1.70647664e-35 -1.11175253e-26] energy per atom = -0.01185438539143548 =============================================== ==== 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 10:45:11 -0.013976 0.011391 BFGS: 1 10:45:11 -0.013982 0.011394 BFGS: 2 10:45:11 -0.015757 0.012321 BFGS: 3 10:45:11 -0.017644 0.012965 BFGS: 4 10:45:12 -0.019596 0.013036 BFGS: 5 10:45:12 -0.021494 0.012126 BFGS: 6 10:45:12 -0.023114 0.009300 BFGS: 7 10:45:13 -0.022991 0.022617 BFGS: 8 10:45:13 -0.023501 0.007878 BFGS: 9 10:45:13 -0.023681 0.005006 BFGS: 10 10:45:14 -0.023658 0.007781 BFGS: 11 10:45:14 -0.023700 0.002662 BFGS: 12 10:45:14 -0.023700 0.002545 BFGS: 13 10:45:14 -0.023701 0.001894 BFGS: 14 10:45:15 -0.023703 0.001832 BFGS: 15 10:45:15 -0.023706 0.001631 BFGS: 16 10:45:15 -0.023708 0.000880 BFGS: 17 10:45:16 -0.023709 0.000312 BFGS: 18 10:45:16 -0.023709 0.000056 BFGS: 19 10:45:17 -0.023709 0.000003 BFGS: 20 10:45:17 -0.023709 0.000000 BFGS: 21 10:45:17 -0.023709 0.000000 Minimization converged after 21 steps. Maximum force component: 3.8048568572499283e-34 eV/Angstrom Maximum stress component: 2.567163445367303e-10 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([[2.963391946061025, 5.59636358331611e-17, 9.034894925983638e-37], [-1.4816959730305126, 2.566372706659053, 1.559227864953044e-36], [-9.305173290570642e-36, 9.16027258579401e-36, 4.839936212509855]]) forces = [[-3.80485686e-34 -7.18546947e-51 -1.16003831e-70] [ 3.80485686e-34 7.18546947e-51 1.16003831e-70]] stress = [-1.97703952e-10 -1.97703952e-10 -2.56716345e-10 1.93816671e-36 -4.45617251e-45 5.85197007e-26] energy per atom = -0.011854385391435462 =============================================== ==== 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 10:45:25 -0.011810 0.010265 BFGS: 1 10:45:26 -0.011814 0.010268 BFGS: 2 10:45:26 -0.013441 0.011425 BFGS: 3 10:45:26 -0.015233 0.012501 BFGS: 4 10:45:26 -0.017159 0.013309 BFGS: 5 10:45:27 -0.019171 0.013618 BFGS: 6 10:45:27 -0.021161 0.012833 BFGS: 7 10:45:27 -0.022907 0.010084 BFGS: 8 10:45:27 -0.023307 0.016548 BFGS: 9 10:45:28 -0.023431 0.008298 BFGS: 10 10:45:28 -0.023667 0.005880 BFGS: 11 10:45:28 -0.023181 0.018762 BFGS: 12 10:45:29 -0.023708 0.000631 BFGS: 13 10:45:29 -0.023709 0.000213 BFGS: 14 10:45:29 -0.023709 0.000153 BFGS: 15 10:45:29 -0.023709 0.000149 BFGS: 16 10:45:30 -0.023709 0.000101 BFGS: 17 10:45:30 -0.023709 0.000086 BFGS: 18 10:45:30 -0.023709 0.000036 BFGS: 19 10:45:30 -0.023709 0.000012 BFGS: 20 10:45:31 -0.023709 0.000002 BFGS: 21 10:45:31 -0.023709 0.000000 BFGS: 22 10:45:31 -0.023709 0.000000 Minimization converged after 22 steps. Maximum force component: 4.565828247478933e-33 eV/Angstrom Maximum stress component: 1.4680250626453123e-10 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([[2.9633919582493053, -1.246318580078765e-17, -5.135148015645177e-38], [-1.4816959791246527, 2.566372717214412, -2.448850631246199e-38], [-1.5681417925086482e-37, 6.451691431699041e-37, 4.839936229581934]]) forces = [[-4.56582825e-33 2.63608217e-33 1.51715139e-37] [ 4.56582825e-33 -2.63608217e-33 -2.75926431e-71]] stress = [ 1.46802506e-10 1.46802506e-10 6.29394780e-11 -6.46055569e-37 3.45388419e-47 -3.44132660e-26] energy per atom = -0.011854385391435495 =============================================== 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