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: MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002 ==== 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 15:27:43 -0.024687 0.0461 BFGS: 1 15:27:43 -0.024721 0.0462 BFGS: 2 15:27:43 -0.027438 0.0526 BFGS: 3 15:27:43 -0.030582 0.0600 BFGS: 4 15:27:43 -0.034226 0.0686 BFGS: 5 15:27:43 -0.038459 0.0787 BFGS: 6 15:27:43 -0.043388 0.0905 BFGS: 7 15:27:43 -0.049138 0.1042 BFGS: 8 15:27:43 -0.055862 0.1202 BFGS: 9 15:27:43 -0.063742 0.1390 BFGS: 10 15:27:43 -0.073001 0.1609 BFGS: 11 15:27:43 -0.083909 0.1865 BFGS: 12 15:27:43 -0.096795 0.2165 BFGS: 13 15:27:43 -0.112068 0.2517 BFGS: 14 15:27:43 -0.130228 0.2930 BFGS: 15 15:27:43 -0.151899 0.3416 BFGS: 16 15:27:43 -0.177854 0.3989 BFGS: 17 15:27:43 -0.209059 0.4665 BFGS: 18 15:27:43 -0.246722 0.5465 BFGS: 19 15:27:43 -0.292350 0.6411 BFGS: 20 15:27:43 -0.347826 0.7533 BFGS: 21 15:27:43 -0.415492 0.8863 BFGS: 22 15:27:43 -0.498237 1.0440 BFGS: 23 15:27:43 -0.599598 1.2305 BFGS: 24 15:27:43 -0.723834 1.4505 BFGS: 25 15:27:43 -0.875976 1.7085 BFGS: 26 15:27:43 -1.061810 2.0089 BFGS: 27 15:27:43 -1.287763 2.3547 BFGS: 28 15:27:43 -1.560666 2.7473 BFGS: 29 15:27:43 -1.887378 3.1847 BFGS: 30 15:27:43 -2.274284 3.6611 BFGS: 31 15:27:43 -2.726679 4.1648 BFGS: 32 15:27:43 -3.248065 4.6775 BFGS: 33 15:27:43 -3.839349 5.1730 BFGS: 34 15:27:43 -4.497906 5.6155 BFGS: 35 15:27:43 -5.216439 5.9584 BFGS: 36 15:27:43 -5.981579 6.1424 BFGS: 37 15:27:43 -6.772152 6.0934 BFGS: 38 15:27:43 -7.558561 5.7167 BFGS: 39 15:27:43 -8.294746 4.8895 BFGS: 40 15:27:43 -8.911035 3.4483 BFGS: 41 15:27:43 -9.298040 1.1473 BFGS: 42 15:27:43 -9.344856 0.7723 BFGS: 43 15:27:43 -9.352161 0.2338 BFGS: 44 15:27:43 -9.354236 0.2015 BFGS: 45 15:27:43 -9.373540 0.1587 BFGS: 46 15:27:43 -9.390980 0.1331 BFGS: 47 15:27:43 -9.406019 0.1334 BFGS: 48 15:27:43 -9.418479 0.1884 BFGS: 49 15:27:43 -9.428591 0.2404 BFGS: 50 15:27:43 -9.436772 0.2814 BFGS: 51 15:27:43 -9.443489 0.3061 BFGS: 52 15:27:43 -9.449178 0.3114 BFGS: 53 15:27:43 -9.454161 0.2969 BFGS: 54 15:27:43 -9.458506 0.2557 BFGS: 55 15:27:43 -9.461802 0.1653 BFGS: 56 15:27:43 -9.464121 0.0438 BFGS: 57 15:27:43 -9.465442 0.0298 BFGS: 58 15:27:43 -9.466660 0.0487 BFGS: 59 15:27:43 -9.467825 0.0775 BFGS: 60 15:27:43 -9.468881 0.1205 BFGS: 61 15:27:43 -9.469820 0.1613 BFGS: 62 15:27:43 -9.470753 0.1853 BFGS: 63 15:27:43 -9.471825 0.1784 BFGS: 64 15:27:43 -9.473002 0.1364 BFGS: 65 15:27:43 -9.473951 0.0957 BFGS: 66 15:27:43 -9.474636 0.0813 BFGS: 67 15:27:43 -9.475756 0.0709 BFGS: 68 15:27:43 -9.477249 0.0174 BFGS: 69 15:27:43 -9.477519 0.0216 BFGS: 70 15:27:43 -9.478478 0.0316 BFGS: 71 15:27:43 -9.479631 0.0267 BFGS: 72 15:27:43 -9.479981 0.0318 BFGS: 73 15:27:43 -9.479988 0.0255 BFGS: 74 15:27:43 -9.480000 0.0001 BFGS: 75 15:27:43 -9.480000 0.0000 BFGS: 76 15:27:43 -9.480000 0.0000 Minimization converged after 76 steps. Maximum force component: 4.404152086283354e-13 eV/Angstrom Maximum stress component: 5.497561651035397e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.70662366] [0.66666666 0.33333334 0.20662366] [0.66666666 0.33333334 0.29337634] [0.33333333 0.66666667 0.79337634]] cellpar = Cell([[4.0062426072798925, -3.5872948688440774e-17, 2.8905936588278045e-35], [-2.0031213036399462, 3.4695078716279912, 2.487295451644259e-35], [-4.901279326190192e-35, -1.8468857558086968e-34, 8.541521888858584]]) forces = [[ 1.86878669e-45 -3.25073355e-45 4.40415209e-13] [-7.37082555e-45 6.87804989e-45 4.40415209e-13] [ 7.37082555e-45 -6.87804989e-45 -4.40415209e-13] [-1.86878669e-45 3.25073355e-45 -4.40415209e-13]] stress = [ 9.68995161e-46 9.68995161e-46 5.49756165e-15 -2.27915690e-47 1.39269018e-47 -2.55048904e-61] energy per atom = -2.3699999961657916 =============================================== ==== 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 15:27:44 -9.005536 0.9367 BFGS: 1 15:27:44 -9.006111 1.1327 BFGS: 2 15:27:44 -9.026282 0.5071 BFGS: 3 15:27:44 -9.035043 0.4312 BFGS: 4 15:27:44 -9.071576 0.5591 BFGS: 5 15:27:44 -9.105247 0.7505 BFGS: 6 15:27:44 -9.137414 0.8314 BFGS: 7 15:27:44 -9.168082 0.8418 BFGS: 8 15:27:44 -9.196976 0.8058 BFGS: 9 15:27:44 -9.223829 0.7401 BFGS: 10 15:27:44 -9.248492 0.6571 BFGS: 11 15:27:44 -9.270943 0.5657 BFGS: 12 15:27:44 -9.291260 0.4720 BFGS: 13 15:27:44 -9.309582 0.3801 BFGS: 14 15:27:44 -9.326075 0.2925 BFGS: 15 15:27:44 -9.340915 0.2109 BFGS: 16 15:27:44 -9.354271 0.1364 BFGS: 17 15:27:44 -9.366301 0.1217 BFGS: 18 15:27:44 -9.377147 0.1250 BFGS: 19 15:27:44 -9.386938 0.1268 BFGS: 20 15:27:44 -9.395786 0.1272 BFGS: 21 15:27:44 -9.403791 0.1263 BFGS: 22 15:27:44 -9.411039 0.1565 BFGS: 23 15:27:44 -9.417608 0.1819 BFGS: 24 15:27:44 -9.423564 0.2019 BFGS: 25 15:27:44 -9.428967 0.2170 BFGS: 26 15:27:44 -9.433868 0.2278 BFGS: 27 15:27:44 -9.438315 0.2348 BFGS: 28 15:27:44 -9.442348 0.2386 BFGS: 29 15:27:44 -9.446005 0.2396 BFGS: 30 15:27:44 -9.449320 0.2384 BFGS: 31 15:27:44 -9.452323 0.2353 BFGS: 32 15:27:44 -9.455042 0.2307 BFGS: 33 15:27:44 -9.457503 0.2250 BFGS: 34 15:27:44 -9.459729 0.2184 BFGS: 35 15:27:44 -9.461741 0.2112 BFGS: 36 15:27:44 -9.463558 0.2035 BFGS: 37 15:27:44 -9.465200 0.1956 BFGS: 38 15:27:44 -9.466682 0.1875 BFGS: 39 15:27:44 -9.468019 0.1794 BFGS: 40 15:27:44 -9.469224 0.1713 BFGS: 41 15:27:44 -9.470311 0.1632 BFGS: 42 15:27:44 -9.471291 0.1553 BFGS: 43 15:27:44 -9.472173 0.1476 BFGS: 44 15:27:44 -9.472968 0.1400 BFGS: 45 15:27:44 -9.473684 0.1327 BFGS: 46 15:27:44 -9.474327 0.1255 BFGS: 47 15:27:44 -9.474907 0.1187 BFGS: 48 15:27:44 -9.475428 0.1120 BFGS: 49 15:27:44 -9.475897 0.1057 BFGS: 50 15:27:44 -9.476318 0.0996 BFGS: 51 15:27:44 -9.476697 0.0937 BFGS: 52 15:27:44 -9.477037 0.0881 BFGS: 53 15:27:44 -9.477343 0.0827 BFGS: 54 15:27:44 -9.477617 0.0776 BFGS: 55 15:27:44 -9.477864 0.0728 BFGS: 56 15:27:44 -9.478085 0.0681 BFGS: 57 15:27:44 -9.478288 0.0632 BFGS: 58 15:27:44 -9.478607 0.0690 BFGS: 59 15:27:44 -9.479426 0.0133 BFGS: 60 15:27:45 -9.479947 0.1089 BFGS: 61 15:27:45 -9.479972 0.0783 BFGS: 62 15:27:45 -9.480000 0.0002 BFGS: 63 15:27:45 -9.480000 0.0000 BFGS: 64 15:27:45 -9.480000 0.0000 Minimization converged after 64 steps. Maximum force component: 1.0839415346629335e-12 eV/Angstrom Maximum stress component: 1.1307908634694917e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.69964944] [0.66666666 0.33333334 0.19964944] [0.66666666 0.33333334 0.30035056] [0.33333333 0.66666667 0.80035056]] cellpar = Cell([[4.721485002834819, 8.29558163129659e-17, 2.0569388347985994e-35], [-2.3607425014174095, 4.088925956042194, 3.3997861888083767e-35], [-3.865752271664556e-35, 9.875019944623571e-35, 7.358408394320627]]) forces = [[ 1.10213216e-44 1.14741579e-44 1.08394153e-12] [-2.21109773e-45 3.83441699e-45 1.08394153e-12] [ 2.21109773e-45 -3.83441699e-45 -1.08394153e-12] [-1.10213216e-44 -1.14741579e-44 -1.08394153e-12]] stress = [ 2.52521792e-45 2.52521792e-45 1.13079086e-14 1.48655769e-48 5.08117724e-49 -9.29105816e-61] energy per atom = -2.3699999961657925 =============================================== 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] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1