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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 15:27:14 -0.023736 0.0089 BFGS: 1 15:27:14 -0.023743 0.0089 BFGS: 2 15:27:14 -0.025368 0.0087 BFGS: 3 15:27:14 -0.025697 0.0085 BFGS: 4 15:27:14 -0.024805 0.0137 BFGS: 5 15:27:14 -0.025750 0.0070 BFGS: 6 15:27:14 -0.025754 0.0072 BFGS: 7 15:27:14 -0.025758 0.0073 BFGS: 8 15:27:14 -0.025803 0.0081 BFGS: 9 15:27:14 -0.025892 0.0086 BFGS: 10 15:27:14 -0.026328 0.0092 BFGS: 11 15:27:14 -0.026233 0.0101 BFGS: 12 15:27:14 -0.026777 0.0098 BFGS: 13 15:27:14 -0.027636 0.0083 BFGS: 14 15:27:14 -0.028468 0.0073 BFGS: 15 15:27:14 -0.029371 0.0078 BFGS: 16 15:27:14 -0.030177 0.0091 BFGS: 17 15:27:14 -0.030907 0.0108 BFGS: 18 15:27:14 -0.031729 0.0134 BFGS: 19 15:27:14 -0.032543 0.0161 BFGS: 20 15:27:14 -0.033351 0.0184 BFGS: 21 15:27:14 -0.034149 0.0204 BFGS: 22 15:27:14 -0.034930 0.0219 BFGS: 23 15:27:14 -0.035675 0.0230 BFGS: 24 15:27:14 -0.036357 0.0238 BFGS: 25 15:27:15 -0.036941 0.0242 BFGS: 26 15:27:15 -0.037374 0.0242 BFGS: 27 15:27:15 -0.037370 0.0241 BFGS: 28 15:27:15 -0.037751 0.0238 BFGS: 29 15:27:15 -0.039779 0.0097 BFGS: 30 15:27:15 -0.040441 0.0106 BFGS: 31 15:27:15 -0.040692 0.0101 BFGS: 32 15:27:15 -0.041334 0.0095 BFGS: 33 15:27:15 -0.041411 0.0098 BFGS: 34 15:27:15 -0.041489 0.0105 BFGS: 35 15:27:15 -0.041628 0.0121 BFGS: 36 15:27:15 -0.041676 0.0129 BFGS: 37 15:27:15 -0.041733 0.0135 BFGS: 38 15:27:15 -0.041812 0.0139 BFGS: 39 15:27:15 -0.041941 0.0139 BFGS: 40 15:27:15 -0.042128 0.0138 BFGS: 41 15:27:15 -0.042374 0.0136 BFGS: 42 15:27:15 -0.044082 0.1635 BFGS: 43 15:27:15 -0.332361 2.6102 BFGS: 44 15:27:15 -1.298703 5.5701 BFGS: 45 15:27:15 -2.877738 7.7268 BFGS: 46 15:27:15 -4.728130 8.0052 BFGS: 47 15:27:15 -6.332879 5.9054 BFGS: 48 15:27:15 -7.291230 3.7075 BFGS: 49 15:27:15 -8.057660 3.3618 BFGS: 50 15:27:15 -8.687689 2.4758 BFGS: 51 15:27:15 -9.039762 0.7007 BFGS: 52 15:27:15 -9.055413 0.3623 BFGS: 53 15:27:16 -9.059975 0.0273 BFGS: 54 15:27:16 -9.060006 0.0109 BFGS: 55 15:27:16 -9.060008 0.0100 BFGS: 56 15:27:16 -9.060028 0.0145 BFGS: 57 15:27:16 -9.060067 0.0294 BFGS: 58 15:27:16 -9.060180 0.0577 BFGS: 59 15:27:16 -9.060433 0.1015 BFGS: 60 15:27:16 -9.060743 0.1330 BFGS: 61 15:27:16 -9.061130 0.1547 BFGS: 62 15:27:16 -9.061612 0.1695 BFGS: 63 15:27:16 -9.062203 0.1787 BFGS: 64 15:27:16 -9.062915 0.1829 BFGS: 65 15:27:16 -9.063755 0.1825 BFGS: 66 15:27:16 -9.064719 0.1783 BFGS: 67 15:27:16 -9.065786 0.1718 BFGS: 68 15:27:16 -9.066934 0.1645 BFGS: 69 15:27:16 -9.068145 0.1577 BFGS: 70 15:27:16 -9.069423 0.1513 BFGS: 71 15:27:16 -9.070773 0.1450 BFGS: 72 15:27:16 -9.072195 0.1389 BFGS: 73 15:27:16 -9.073678 0.1337 BFGS: 74 15:27:16 -9.075266 0.1260 BFGS: 75 15:27:16 -9.076857 0.1218 BFGS: 76 15:27:16 -9.078675 0.1044 BFGS: 77 15:27:16 -9.080008 0.1205 BFGS: 78 15:27:16 -9.081914 0.0962 BFGS: 79 15:27:17 -9.083349 0.0980 BFGS: 80 15:27:17 -9.084964 0.0738 BFGS: 81 15:27:17 -9.086127 0.0635 BFGS: 82 15:27:17 -9.087126 0.0119 BFGS: 83 15:27:17 -9.087198 0.0385 BFGS: 84 15:27:17 -9.087313 0.0115 BFGS: 85 15:27:17 -9.087324 0.0009 BFGS: 86 15:27:17 -9.087326 0.0006 BFGS: 87 15:27:17 -9.087327 0.0004 BFGS: 88 15:27:17 -9.087327 0.0001 BFGS: 89 15:27:17 -9.087327 0.0000 BFGS: 90 15:27:17 -9.087327 0.0000 BFGS: 91 15:27:17 -9.087327 0.0000 Minimization converged after 91 steps. Maximum force component: 1.3232542578700349e-09 eV/Angstrom Maximum stress component: 5.061809608440022e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.68649117] [0.66666666 0.33333334 0.18649117] [0.66666666 0.33333334 0.31350883] [0.33333333 0.66666667 0.81350883]] cellpar = Cell([[2.8763336075099475, 3.637485167583433e-17, -3.1252540904089328e-25], [-1.4381668037549737, 2.490977973862548, -6.250508180890565e-25], [-7.321641491112428e-25, -2.1135758425292918e-24, 5.870362724532195]]) forces = [[-7.27121406e-35 -6.36341787e-34 1.32325426e-09] [-1.65039091e-34 -4.76426818e-34 1.32325426e-09] [ 7.27121406e-35 6.36341787e-34 -1.32325426e-09] [ 1.64227030e-33 4.76426818e-34 -1.32325426e-09]] stress = [6.55344689e-12 6.55344689e-12 5.06180961e-11 2.21527262e-34 7.67392947e-35 9.26656146e-28] energy per atom = -2.271831678880136 =============================================== ==== 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 15:27:18 -9.008041 0.2892 BFGS: 1 15:27:18 -9.010840 0.1641 BFGS: 2 15:27:18 -9.011530 0.1736 BFGS: 3 15:27:18 -9.020818 0.2941 BFGS: 4 15:27:18 -9.028505 0.3967 BFGS: 5 15:27:18 -9.036080 0.4060 BFGS: 6 15:27:18 -9.043183 0.3619 BFGS: 7 15:27:18 -9.049279 0.2934 BFGS: 8 15:27:18 -9.054108 0.2206 BFGS: 9 15:27:18 -9.057714 0.1550 BFGS: 10 15:27:18 -9.060287 0.1012 BFGS: 11 15:27:18 -9.062042 0.0605 BFGS: 12 15:27:18 -9.063166 0.0322 BFGS: 13 15:27:18 -9.063799 0.0171 BFGS: 14 15:27:18 -9.064045 0.0096 BFGS: 15 15:27:18 -9.064058 0.0079 BFGS: 16 15:27:18 -9.064061 0.0074 BFGS: 17 15:27:19 -9.064072 0.0077 BFGS: 18 15:27:19 -9.064096 0.0108 BFGS: 19 15:27:19 -9.064163 0.0210 BFGS: 20 15:27:19 -9.064337 0.0356 BFGS: 21 15:27:19 -9.064618 0.0459 BFGS: 22 15:27:19 -9.064971 0.0508 BFGS: 23 15:27:19 -9.065382 0.0519 BFGS: 24 15:27:19 -9.065832 0.0498 BFGS: 25 15:27:19 -9.066301 0.0437 BFGS: 26 15:27:19 -9.066778 0.0336 BFGS: 27 15:27:19 -9.067257 0.0199 BFGS: 28 15:27:19 -9.067733 0.0163 BFGS: 29 15:27:19 -9.068204 0.0174 BFGS: 30 15:27:19 -9.068668 0.0407 BFGS: 31 15:27:19 -9.069127 0.0667 BFGS: 32 15:27:19 -9.069585 0.0953 BFGS: 33 15:27:19 -9.070049 0.1260 BFGS: 34 15:27:19 -9.070531 0.1584 BFGS: 35 15:27:19 -9.071048 0.1920 BFGS: 36 15:27:19 -9.071622 0.2261 BFGS: 37 15:27:19 -9.072277 0.2602 BFGS: 38 15:27:19 -9.073033 0.2938 BFGS: 39 15:27:19 -9.073916 0.3261 BFGS: 40 15:27:19 -9.074953 0.3560 BFGS: 41 15:27:19 -9.076173 0.3819 BFGS: 42 15:27:19 -9.077481 0.3982 BFGS: 43 15:27:19 -9.078858 0.4009 BFGS: 44 15:27:20 -9.080305 0.3844 BFGS: 45 15:27:20 -9.081812 0.3404 BFGS: 46 15:27:20 -9.083355 0.2529 BFGS: 47 15:27:20 -9.084883 0.0698 BFGS: 48 15:27:20 -9.085460 0.0314 BFGS: 49 15:27:20 -9.085811 0.0921 BFGS: 50 15:27:20 -9.086081 0.1299 BFGS: 51 15:27:20 -9.086328 0.1501 BFGS: 52 15:27:20 -9.086565 0.1565 BFGS: 53 15:27:20 -9.086786 0.1506 BFGS: 54 15:27:20 -9.086981 0.1316 BFGS: 55 15:27:20 -9.087137 0.0923 BFGS: 56 15:27:20 -9.087230 0.0547 BFGS: 57 15:27:20 -9.087319 0.0048 BFGS: 58 15:27:20 -9.087326 0.0023 BFGS: 59 15:27:20 -9.087327 0.0004 BFGS: 60 15:27:20 -9.087327 0.0000 BFGS: 61 15:27:20 -9.087327 0.0000 BFGS: 62 15:27:20 -9.087327 0.0000 Minimization converged after 62 steps. Maximum force component: 3.2568558983905826e-09 eV/Angstrom Maximum stress component: 1.3762642804875602e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.68649117] [0.66666666 0.33333334 0.18649117] [0.66666666 0.33333334 0.31350883] [0.33333333 0.66666667 0.81350883]] cellpar = Cell([[2.8763336079863633, -4.964645189035351e-17, -1.4129646514002696e-35], [-1.4381668039931816, 2.4909779742751392, -3.570255082161634e-35], [-2.6956790638391606e-35, -1.0898016361777433e-34, 5.870362727299876]]) forces = [[ 4.61634752e-34 -1.59914969e-34 3.25685590e-09] [-9.23269504e-34 3.19829938e-34 3.25685590e-09] [-4.55864318e-34 1.49920284e-34 -3.25685590e-09] [ 9.69432980e-34 -3.99787423e-34 -3.25685590e-09]] stress = [ 1.64194776e-11 1.64194776e-11 1.37626428e-10 -1.31706031e-35 -7.60405122e-36 -2.86958200e-27] energy per atom = -2.2718316788801634 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0