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 16:19:51 -0.023736 0.008862 BFGS: 1 16:19:51 -0.023743 0.008862 BFGS: 2 16:19:51 -0.025368 0.008686 BFGS: 3 16:19:51 -0.025697 0.008452 BFGS: 4 16:19:51 -0.024805 0.013732 BFGS: 5 16:19:52 -0.025750 0.006952 BFGS: 6 16:19:52 -0.025754 0.007222 BFGS: 7 16:19:52 -0.025758 0.007325 BFGS: 8 16:19:52 -0.025803 0.008066 BFGS: 9 16:19:52 -0.025892 0.008597 BFGS: 10 16:19:52 -0.026328 0.009189 BFGS: 11 16:19:52 -0.026233 0.010100 BFGS: 12 16:19:52 -0.026777 0.009820 BFGS: 13 16:19:52 -0.027636 0.008251 BFGS: 14 16:19:52 -0.028468 0.007328 BFGS: 15 16:19:52 -0.029371 0.007774 BFGS: 16 16:19:52 -0.030177 0.009127 BFGS: 17 16:19:52 -0.030907 0.010785 BFGS: 18 16:19:52 -0.031729 0.013413 BFGS: 19 16:19:52 -0.032543 0.016102 BFGS: 20 16:19:52 -0.033351 0.018418 BFGS: 21 16:19:52 -0.034149 0.020351 BFGS: 22 16:19:52 -0.034930 0.021894 BFGS: 23 16:19:52 -0.035675 0.023042 BFGS: 24 16:19:52 -0.036357 0.023800 BFGS: 25 16:19:52 -0.036941 0.024172 BFGS: 26 16:19:52 -0.037374 0.024159 BFGS: 27 16:19:52 -0.037370 0.024050 BFGS: 28 16:19:52 -0.037751 0.023843 BFGS: 29 16:19:52 -0.039779 0.009675 BFGS: 30 16:19:52 -0.040441 0.010560 BFGS: 31 16:19:52 -0.040692 0.010097 BFGS: 32 16:19:52 -0.041334 0.009485 BFGS: 33 16:19:52 -0.041411 0.009824 BFGS: 34 16:19:53 -0.041489 0.010525 BFGS: 35 16:19:53 -0.041628 0.012129 BFGS: 36 16:19:53 -0.041676 0.012877 BFGS: 37 16:19:53 -0.041733 0.013547 BFGS: 38 16:19:53 -0.041812 0.013876 BFGS: 39 16:19:53 -0.041941 0.013946 BFGS: 40 16:19:53 -0.042128 0.013823 BFGS: 41 16:19:53 -0.042374 0.013558 BFGS: 42 16:19:53 -0.044082 0.163537 BFGS: 43 16:19:53 -0.332361 2.610171 BFGS: 44 16:19:53 -1.298703 5.570092 BFGS: 45 16:19:53 -2.877738 7.726834 BFGS: 46 16:19:53 -4.728130 8.005192 BFGS: 47 16:19:53 -6.332879 5.905363 BFGS: 48 16:19:53 -7.291230 3.707490 BFGS: 49 16:19:53 -8.057660 3.361776 BFGS: 50 16:19:53 -8.687689 2.475775 BFGS: 51 16:19:53 -9.039762 0.700680 BFGS: 52 16:19:53 -9.055413 0.362273 BFGS: 53 16:19:53 -9.059975 0.027349 BFGS: 54 16:19:53 -9.060006 0.010901 BFGS: 55 16:19:53 -9.060008 0.010016 BFGS: 56 16:19:53 -9.060028 0.014489 BFGS: 57 16:19:53 -9.060067 0.029371 BFGS: 58 16:19:53 -9.060180 0.057692 BFGS: 59 16:19:53 -9.060433 0.101454 BFGS: 60 16:19:53 -9.060743 0.132962 BFGS: 61 16:19:53 -9.061130 0.154671 BFGS: 62 16:19:54 -9.061612 0.169521 BFGS: 63 16:19:54 -9.062203 0.178740 BFGS: 64 16:19:54 -9.062915 0.182912 BFGS: 65 16:19:54 -9.063755 0.182507 BFGS: 66 16:19:54 -9.064719 0.178304 BFGS: 67 16:19:54 -9.065786 0.171806 BFGS: 68 16:19:54 -9.066934 0.164519 BFGS: 69 16:19:54 -9.068145 0.157734 BFGS: 70 16:19:54 -9.069423 0.151321 BFGS: 71 16:19:54 -9.070773 0.144989 BFGS: 72 16:19:54 -9.072195 0.138927 BFGS: 73 16:19:54 -9.073678 0.133651 BFGS: 74 16:19:54 -9.075266 0.125992 BFGS: 75 16:19:54 -9.076857 0.121784 BFGS: 76 16:19:54 -9.078675 0.104392 BFGS: 77 16:19:54 -9.080008 0.120532 BFGS: 78 16:19:54 -9.081914 0.096194 BFGS: 79 16:19:54 -9.083349 0.098006 BFGS: 80 16:19:54 -9.084964 0.073837 BFGS: 81 16:19:54 -9.086127 0.063453 BFGS: 82 16:19:54 -9.087126 0.011857 BFGS: 83 16:19:54 -9.087198 0.038533 BFGS: 84 16:19:54 -9.087313 0.011507 BFGS: 85 16:19:54 -9.087324 0.000925 BFGS: 86 16:19:54 -9.087326 0.000642 BFGS: 87 16:19:54 -9.087327 0.000410 BFGS: 88 16:19:55 -9.087327 0.000059 BFGS: 89 16:19:55 -9.087327 0.000002 BFGS: 90 16:19:55 -9.087327 0.000000 BFGS: 91 16:19:55 -9.087327 0.000000 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 16:19:56 -9.008041 0.289249 BFGS: 1 16:19:56 -9.010840 0.164144 BFGS: 2 16:19:56 -9.011530 0.173572 BFGS: 3 16:19:56 -9.020818 0.294126 BFGS: 4 16:19:56 -9.028505 0.396722 BFGS: 5 16:19:56 -9.036080 0.405965 BFGS: 6 16:19:56 -9.043183 0.361906 BFGS: 7 16:19:56 -9.049279 0.293385 BFGS: 8 16:19:56 -9.054108 0.220641 BFGS: 9 16:19:56 -9.057714 0.155005 BFGS: 10 16:19:56 -9.060287 0.101190 BFGS: 11 16:19:56 -9.062042 0.060507 BFGS: 12 16:19:56 -9.063166 0.032164 BFGS: 13 16:19:56 -9.063799 0.017127 BFGS: 14 16:19:56 -9.064045 0.009626 BFGS: 15 16:19:56 -9.064058 0.007850 BFGS: 16 16:19:56 -9.064061 0.007440 BFGS: 17 16:19:56 -9.064072 0.007678 BFGS: 18 16:19:56 -9.064096 0.010801 BFGS: 19 16:19:56 -9.064163 0.020957 BFGS: 20 16:19:56 -9.064337 0.035607 BFGS: 21 16:19:56 -9.064618 0.045941 BFGS: 22 16:19:56 -9.064971 0.050837 BFGS: 23 16:19:56 -9.065382 0.051945 BFGS: 24 16:19:57 -9.065832 0.049781 BFGS: 25 16:19:57 -9.066301 0.043671 BFGS: 26 16:19:57 -9.066778 0.033570 BFGS: 27 16:19:57 -9.067257 0.019861 BFGS: 28 16:19:57 -9.067733 0.016294 BFGS: 29 16:19:57 -9.068204 0.017435 BFGS: 30 16:19:57 -9.068668 0.040670 BFGS: 31 16:19:57 -9.069127 0.066703 BFGS: 32 16:19:57 -9.069585 0.095265 BFGS: 33 16:19:57 -9.070049 0.125996 BFGS: 34 16:19:57 -9.070531 0.158432 BFGS: 35 16:19:57 -9.071048 0.192007 BFGS: 36 16:19:57 -9.071622 0.226121 BFGS: 37 16:19:57 -9.072277 0.260226 BFGS: 38 16:19:57 -9.073033 0.293790 BFGS: 39 16:19:57 -9.073916 0.326064 BFGS: 40 16:19:57 -9.074953 0.355960 BFGS: 41 16:19:57 -9.076173 0.381852 BFGS: 42 16:19:57 -9.077481 0.398242 BFGS: 43 16:19:57 -9.078858 0.400880 BFGS: 44 16:19:57 -9.080305 0.384372 BFGS: 45 16:19:57 -9.081812 0.340443 BFGS: 46 16:19:57 -9.083355 0.252864 BFGS: 47 16:19:57 -9.084883 0.069816 BFGS: 48 16:19:57 -9.085460 0.031374 BFGS: 49 16:19:57 -9.085811 0.092127 BFGS: 50 16:19:57 -9.086081 0.129908 BFGS: 51 16:19:58 -9.086328 0.150108 BFGS: 52 16:19:58 -9.086565 0.156469 BFGS: 53 16:19:58 -9.086786 0.150604 BFGS: 54 16:19:58 -9.086981 0.131624 BFGS: 55 16:19:58 -9.087137 0.092279 BFGS: 56 16:19:58 -9.087230 0.054658 BFGS: 57 16:19:58 -9.087319 0.004768 BFGS: 58 16:19:58 -9.087326 0.002333 BFGS: 59 16:19:58 -9.087327 0.000416 BFGS: 60 16:19:58 -9.087327 0.000007 BFGS: 61 16:19:58 -9.087327 0.000000 BFGS: 62 16:19:58 -9.087327 0.000000 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