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 14:57:02 -0.011033 0.0095 BFGS: 1 14:57:02 -0.011036 0.0095 BFGS: 2 14:57:02 -0.012137 0.0099 BFGS: 3 14:57:02 -0.013257 0.0100 BFGS: 4 14:57:02 -0.014348 0.0095 BFGS: 5 14:57:02 -0.015329 0.0083 BFGS: 6 14:57:02 -0.015251 0.0101 BFGS: 7 14:57:02 -0.015581 0.0021 BFGS: 8 14:57:02 -0.015582 0.0016 BFGS: 9 14:57:02 -0.015582 0.0016 BFGS: 10 14:57:02 -0.015582 0.0019 BFGS: 11 14:57:02 -0.015584 0.0022 BFGS: 12 14:57:02 -0.015587 0.0027 BFGS: 13 14:57:02 -0.015597 0.0036 BFGS: 14 14:57:02 -0.015625 0.0054 BFGS: 15 14:57:02 -0.015695 0.0081 BFGS: 16 14:57:02 -0.015777 0.0074 BFGS: 17 14:57:03 -0.015825 0.0054 BFGS: 18 14:57:03 -0.015918 0.0053 BFGS: 19 14:57:03 -0.015738 0.0091 BFGS: 20 14:57:03 -0.016038 0.0005 BFGS: 21 14:57:03 -0.016039 0.0003 BFGS: 22 14:57:03 -0.016039 0.0001 BFGS: 23 14:57:03 -0.016039 0.0001 BFGS: 24 14:57:03 -0.016039 0.0005 BFGS: 25 14:57:03 -0.016039 0.0001 BFGS: 26 14:57:03 -0.016039 0.0001 BFGS: 27 14:57:03 -0.016039 0.0006 BFGS: 28 14:57:03 -0.016039 0.0001 BFGS: 29 14:57:03 -0.016039 0.0000 BFGS: 30 14:57:03 -0.016039 0.0001 BFGS: 31 14:57:03 -0.016039 0.0000 BFGS: 32 14:57:03 -0.016039 0.0000 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 14:57:04 -0.016991 0.0123 BFGS: 1 14:57:04 -0.016998 0.0123 BFGS: 2 14:57:04 -0.018845 0.0126 BFGS: 3 14:57:04 -0.020695 0.0122 BFGS: 4 14:57:04 -0.022395 0.0105 BFGS: 5 14:57:04 -0.023669 0.0056 BFGS: 6 14:57:04 -0.022401 0.0275 BFGS: 7 14:57:04 -0.023699 0.0031 BFGS: 8 14:57:04 -0.023700 0.0023 BFGS: 9 14:57:04 -0.023700 0.0024 BFGS: 10 14:57:04 -0.023701 0.0026 BFGS: 11 14:57:04 -0.023703 0.0025 BFGS: 12 14:57:04 -0.023706 0.0017 BFGS: 13 14:57:04 -0.023708 0.0006 BFGS: 14 14:57:04 -0.023709 0.0002 BFGS: 15 14:57:04 -0.023709 0.0000 BFGS: 16 14:57:04 -0.023709 0.0000 BFGS: 17 14:57:04 -0.023709 0.0000 BFGS: 18 14:57:04 -0.023709 0.0000 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 14:57:05 -0.013976 0.0114 BFGS: 1 14:57:05 -0.013982 0.0114 BFGS: 2 14:57:05 -0.015757 0.0123 BFGS: 3 14:57:05 -0.017644 0.0130 BFGS: 4 14:57:05 -0.019596 0.0130 BFGS: 5 14:57:05 -0.021494 0.0121 BFGS: 6 14:57:06 -0.023114 0.0093 BFGS: 7 14:57:06 -0.022991 0.0226 BFGS: 8 14:57:06 -0.023501 0.0079 BFGS: 9 14:57:06 -0.023681 0.0050 BFGS: 10 14:57:06 -0.023658 0.0078 BFGS: 11 14:57:06 -0.023700 0.0027 BFGS: 12 14:57:06 -0.023700 0.0025 BFGS: 13 14:57:06 -0.023701 0.0019 BFGS: 14 14:57:06 -0.023703 0.0018 BFGS: 15 14:57:06 -0.023706 0.0016 BFGS: 16 14:57:06 -0.023708 0.0009 BFGS: 17 14:57:06 -0.023709 0.0003 BFGS: 18 14:57:06 -0.023709 0.0001 BFGS: 19 14:57:06 -0.023709 0.0000 BFGS: 20 14:57:06 -0.023709 0.0000 BFGS: 21 14:57:06 -0.023709 0.0000 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 14:57:07 -0.011810 0.0103 BFGS: 1 14:57:07 -0.011814 0.0103 BFGS: 2 14:57:07 -0.013441 0.0114 BFGS: 3 14:57:07 -0.015233 0.0125 BFGS: 4 14:57:07 -0.017159 0.0133 BFGS: 5 14:57:07 -0.019171 0.0136 BFGS: 6 14:57:07 -0.021161 0.0128 BFGS: 7 14:57:07 -0.022907 0.0101 BFGS: 8 14:57:07 -0.023307 0.0165 BFGS: 9 14:57:07 -0.023431 0.0083 BFGS: 10 14:57:07 -0.023667 0.0059 BFGS: 11 14:57:07 -0.023181 0.0188 BFGS: 12 14:57:07 -0.023708 0.0006 BFGS: 13 14:57:07 -0.023709 0.0002 BFGS: 14 14:57:07 -0.023709 0.0002 BFGS: 15 14:57:07 -0.023709 0.0001 BFGS: 16 14:57:07 -0.023709 0.0001 BFGS: 17 14:57:07 -0.023709 0.0001 BFGS: 18 14:57:07 -0.023709 0.0000 BFGS: 19 14:57:08 -0.023709 0.0000 BFGS: 20 14:57:08 -0.023709 0.0000 BFGS: 21 14:57:08 -0.023709 0.0000 BFGS: 22 14:57:08 -0.023709 0.0000 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