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 15:34:25 -0.023736 0.008862 BFGS: 1 15:34:26 -0.023743 0.008862 BFGS: 2 15:34:26 -0.025368 0.008686 BFGS: 3 15:34:26 -0.025697 0.008452 BFGS: 4 15:34:26 -0.024805 0.013732 BFGS: 5 15:34:26 -0.025750 0.006952 BFGS: 6 15:34:26 -0.025754 0.007222 BFGS: 7 15:34:26 -0.025758 0.007325 BFGS: 8 15:34:26 -0.025803 0.008066 BFGS: 9 15:34:26 -0.025892 0.008597 BFGS: 10 15:34:26 -0.026328 0.009189 BFGS: 11 15:34:26 -0.026233 0.010100 BFGS: 12 15:34:26 -0.026777 0.009820 BFGS: 13 15:34:26 -0.027636 0.008251 BFGS: 14 15:34:26 -0.028468 0.007328 BFGS: 15 15:34:26 -0.029371 0.007774 BFGS: 16 15:34:26 -0.030177 0.009127 BFGS: 17 15:34:26 -0.030907 0.010785 BFGS: 18 15:34:26 -0.031729 0.013413 BFGS: 19 15:34:27 -0.032543 0.016102 BFGS: 20 15:34:27 -0.033351 0.018418 BFGS: 21 15:34:27 -0.034149 0.020351 BFGS: 22 15:34:27 -0.034930 0.021894 BFGS: 23 15:34:27 -0.035675 0.023042 BFGS: 24 15:34:27 -0.036357 0.023800 BFGS: 25 15:34:27 -0.036941 0.024172 BFGS: 26 15:34:27 -0.037374 0.024159 BFGS: 27 15:34:27 -0.037370 0.024050 BFGS: 28 15:34:27 -0.037751 0.023843 BFGS: 29 15:34:27 -0.039779 0.009675 BFGS: 30 15:34:27 -0.040441 0.010560 BFGS: 31 15:34:27 -0.040692 0.010097 BFGS: 32 15:34:27 -0.041334 0.009485 BFGS: 33 15:34:27 -0.041411 0.009824 BFGS: 34 15:34:27 -0.041489 0.010525 BFGS: 35 15:34:27 -0.041628 0.012129 BFGS: 36 15:34:28 -0.041676 0.012877 BFGS: 37 15:34:28 -0.041733 0.013547 BFGS: 38 15:34:28 -0.041812 0.013876 BFGS: 39 15:34:28 -0.041941 0.013946 BFGS: 40 15:34:28 -0.042128 0.013823 BFGS: 41 15:34:28 -0.042374 0.013558 BFGS: 42 15:34:28 -0.044082 0.163538 BFGS: 43 15:34:28 -0.332362 2.610173 BFGS: 44 15:34:28 -1.298704 5.570094 BFGS: 45 15:34:28 -2.877740 7.726835 BFGS: 46 15:34:28 -4.728131 8.005191 BFGS: 47 15:34:28 -6.332880 5.905361 BFGS: 48 15:34:28 -7.291231 3.707489 BFGS: 49 15:34:28 -8.057660 3.361775 BFGS: 50 15:34:28 -8.687690 2.475774 BFGS: 51 15:34:28 -9.039762 0.700679 BFGS: 52 15:34:28 -9.055413 0.362272 BFGS: 53 15:34:28 -9.059975 0.027349 BFGS: 54 15:34:28 -9.060006 0.010901 BFGS: 55 15:34:28 -9.060008 0.010016 BFGS: 56 15:34:28 -9.060028 0.014490 BFGS: 57 15:34:29 -9.060067 0.029371 BFGS: 58 15:34:29 -9.060180 0.057692 BFGS: 59 15:34:29 -9.060433 0.101454 BFGS: 60 15:34:29 -9.060743 0.132963 BFGS: 61 15:34:29 -9.061130 0.154672 BFGS: 62 15:34:29 -9.061612 0.169521 BFGS: 63 15:34:29 -9.062203 0.178740 BFGS: 64 15:34:29 -9.062916 0.182912 BFGS: 65 15:34:29 -9.063755 0.182507 BFGS: 66 15:34:29 -9.064719 0.178304 BFGS: 67 15:34:29 -9.065786 0.171805 BFGS: 68 15:34:29 -9.066934 0.164519 BFGS: 69 15:34:29 -9.068145 0.157734 BFGS: 70 15:34:29 -9.069423 0.151321 BFGS: 71 15:34:30 -9.070773 0.144989 BFGS: 72 15:34:30 -9.072195 0.138927 BFGS: 73 15:34:30 -9.073678 0.133651 BFGS: 74 15:34:30 -9.075266 0.125991 BFGS: 75 15:34:30 -9.076857 0.121784 BFGS: 76 15:34:30 -9.078675 0.104392 BFGS: 77 15:34:31 -9.080008 0.120532 BFGS: 78 15:34:31 -9.081914 0.096194 BFGS: 79 15:34:31 -9.083349 0.098006 BFGS: 80 15:34:31 -9.084964 0.073837 BFGS: 81 15:34:31 -9.086127 0.063453 BFGS: 82 15:34:31 -9.087126 0.011856 BFGS: 83 15:34:31 -9.087198 0.038533 BFGS: 84 15:34:31 -9.087313 0.011506 BFGS: 85 15:34:31 -9.087324 0.000925 BFGS: 86 15:34:31 -9.087326 0.000642 BFGS: 87 15:34:31 -9.087327 0.000410 BFGS: 88 15:34:31 -9.087327 0.000059 BFGS: 89 15:34:31 -9.087327 0.000002 BFGS: 90 15:34:31 -9.087327 0.000000 BFGS: 91 15:34:31 -9.087327 0.000000 Minimization converged after 91 steps. Maximum force component: 1.3236198075795426e-09 eV/Angstrom Maximum stress component: 5.063178955555625e-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([[2.8763336075100456, 4.051040110022357e-17, 2.651294455103311e-26], [-1.4381668037550228, 2.490977973862635, 5.302588909405446e-26], [6.211280395158286e-26, 1.7930422029732205e-25, 5.870362724532261]]) forces = [[-9.09264622e-34 -2.79401326e-34 1.32361981e-09] [ 5.67966585e-34 -9.19061202e-34 1.32361981e-09] [ 9.09264622e-34 2.79401326e-34 -1.32361981e-09] [-2.04519779e-33 9.19061202e-34 -1.32361981e-09]] stress = [ 6.55489500e-12 6.55489500e-12 5.06317896e-11 -3.63590401e-35 -1.03139256e-35 3.35383877e-27] energy per atom = -2.2718316788801354 =============================================== ==== 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 15:34:33 -9.008041 0.289249 BFGS: 1 15:34:33 -9.010840 0.164144 BFGS: 2 15:34:33 -9.011530 0.173572 BFGS: 3 15:34:33 -9.020818 0.294126 BFGS: 4 15:34:33 -9.028505 0.396722 BFGS: 5 15:34:33 -9.036080 0.405965 BFGS: 6 15:34:34 -9.043183 0.361906 BFGS: 7 15:34:34 -9.049279 0.293385 BFGS: 8 15:34:34 -9.054108 0.220641 BFGS: 9 15:34:34 -9.057714 0.155005 BFGS: 10 15:34:34 -9.060287 0.101190 BFGS: 11 15:34:34 -9.062042 0.060507 BFGS: 12 15:34:34 -9.063166 0.032164 BFGS: 13 15:34:34 -9.063799 0.017127 BFGS: 14 15:34:34 -9.064045 0.009626 BFGS: 15 15:34:34 -9.064058 0.007850 BFGS: 16 15:34:34 -9.064061 0.007440 BFGS: 17 15:34:34 -9.064072 0.007678 BFGS: 18 15:34:34 -9.064096 0.010801 BFGS: 19 15:34:34 -9.064163 0.020957 BFGS: 20 15:34:34 -9.064337 0.035607 BFGS: 21 15:34:34 -9.064618 0.045941 BFGS: 22 15:34:35 -9.064971 0.050837 BFGS: 23 15:34:35 -9.065382 0.051945 BFGS: 24 15:34:35 -9.065832 0.049781 BFGS: 25 15:34:35 -9.066301 0.043671 BFGS: 26 15:34:35 -9.066778 0.033570 BFGS: 27 15:34:35 -9.067257 0.019861 BFGS: 28 15:34:35 -9.067733 0.016294 BFGS: 29 15:34:35 -9.068204 0.017435 BFGS: 30 15:34:35 -9.068668 0.040670 BFGS: 31 15:34:35 -9.069127 0.066703 BFGS: 32 15:34:35 -9.069585 0.095265 BFGS: 33 15:34:35 -9.070049 0.125996 BFGS: 34 15:34:35 -9.070531 0.158432 BFGS: 35 15:34:35 -9.071048 0.192007 BFGS: 36 15:34:35 -9.071622 0.226121 BFGS: 37 15:34:35 -9.072277 0.260226 BFGS: 38 15:34:35 -9.073033 0.293790 BFGS: 39 15:34:35 -9.073916 0.326064 BFGS: 40 15:34:35 -9.074953 0.355960 BFGS: 41 15:34:35 -9.076173 0.381852 BFGS: 42 15:34:35 -9.077481 0.398242 BFGS: 43 15:34:36 -9.078858 0.400880 BFGS: 44 15:34:36 -9.080305 0.384372 BFGS: 45 15:34:36 -9.081812 0.340443 BFGS: 46 15:34:36 -9.083355 0.252864 BFGS: 47 15:34:36 -9.084883 0.069816 BFGS: 48 15:34:36 -9.085460 0.031374 BFGS: 49 15:34:36 -9.085811 0.092127 BFGS: 50 15:34:36 -9.086081 0.129908 BFGS: 51 15:34:36 -9.086328 0.150108 BFGS: 52 15:34:36 -9.086565 0.156469 BFGS: 53 15:34:36 -9.086786 0.150604 BFGS: 54 15:34:36 -9.086981 0.131624 BFGS: 55 15:34:36 -9.087137 0.092279 BFGS: 56 15:34:36 -9.087230 0.054658 BFGS: 57 15:34:36 -9.087319 0.004768 BFGS: 58 15:34:36 -9.087326 0.002333 BFGS: 59 15:34:36 -9.087327 0.000416 BFGS: 60 15:34:36 -9.087327 0.000007 BFGS: 61 15:34:36 -9.087327 0.000000 BFGS: 62 15:34:37 -9.087327 0.000000 Minimization converged after 62 steps. Maximum force component: 3.256870202452805e-09 eV/Angstrom Maximum stress component: 1.376269253824949e-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, -8.432400880918658e-17, 2.623234679125796e-36], [-1.4381668039931816, 2.490977974275141, 7.953002592070327e-36], [-1.4606300969614404e-35, 1.6133307351673034e-35, 5.8703627272998755]]) forces = [[ 5.53961703e-34 6.39659876e-34 3.25687020e-09] [-8.10357076e-45 -1.27931975e-33 3.25687020e-09] [ 9.23269504e-34 6.39659876e-34 -3.25687020e-09] [-3.69307802e-34 -6.39659876e-34 -3.25687020e-09]] stress = [1.64194912e-11 1.64194912e-11 1.37626925e-10 8.78040207e-36 7.80544351e-45 2.02801065e-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