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_ShimKoKim_2013_AlVH__MO_344724145339_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 -0.347827 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 -1.061811 2.0089 BFGS: 27 15:27:43 -1.287764 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 -2.274285 3.6611 BFGS: 31 15:27:43 -2.726680 4.1648 BFGS: 32 15:27:43 -3.248067 4.6775 BFGS: 33 15:27:43 -3.839351 5.1730 BFGS: 34 15:27:43 -4.497907 5.6155 BFGS: 35 15:27:43 -5.216440 5.9584 BFGS: 36 15:27:43 -5.981581 6.1424 BFGS: 37 15:27:43 -6.772154 6.0934 BFGS: 38 15:27:43 -7.558563 5.7167 BFGS: 39 15:27:43 -8.294747 4.8895 BFGS: 40 15:27:43 -8.911036 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 -9.354237 0.2015 BFGS: 45 15:27:43 -9.373540 0.1587 BFGS: 46 15:27:43 -9.390979 0.1332 BFGS: 47 15:27:43 -9.406019 0.1334 BFGS: 48 15:27:43 -9.418479 0.1883 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 0.3115 BFGS: 53 15:27:43 -9.454160 0.2970 BFGS: 54 15:27:43 -9.458505 0.2558 BFGS: 55 15:27:43 -9.461801 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 -9.468882 0.1204 BFGS: 61 15:27:43 -9.469820 0.1613 BFGS: 62 15:27:43 -9.470754 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 -9.473950 0.0958 BFGS: 66 15:27:43 -9.474630 0.0813 BFGS: 67 15:27:43 -9.475217 0.0642 BFGS: 68 15:27:43 -9.475688 0.0602 BFGS: 69 15:27:43 -9.476129 0.0388 BFGS: 70 15:27:43 -9.476423 0.0646 BFGS: 71 15:27:43 -9.476767 0.0462 BFGS: 72 15:27:43 -9.477019 0.0543 BFGS: 73 15:27:43 -9.477281 0.0400 BFGS: 74 15:27:43 -9.477477 0.0498 BFGS: 75 15:27:43 -9.477689 0.0336 BFGS: 76 15:27:43 -9.477838 0.0495 BFGS: 77 15:27:43 -9.478006 0.0398 BFGS: 78 15:27:44 -9.478142 0.0428 BFGS: 79 15:27:44 -9.478285 0.0291 BFGS: 80 15:27:44 -9.478383 0.0463 BFGS: 81 15:27:44 -9.478501 0.0377 BFGS: 82 15:27:44 -9.478599 0.0389 BFGS: 83 15:27:44 -9.478702 0.0257 BFGS: 84 15:27:44 -9.478781 0.0440 BFGS: 85 15:27:44 -9.478805 0.0846 BFGS: 86 15:27:44 -9.478835 0.0504 BFGS: 87 15:27:44 -9.478839 0.0387 BFGS: 88 15:27:44 -9.478842 0.0384 BFGS: 89 15:27:44 -9.478887 0.0139 BFGS: 90 15:27:44 -9.478942 0.0066 BFGS: 91 15:27:44 -9.479007 0.0054 BFGS: 92 15:27:44 -9.479067 0.0128 BFGS: 93 15:27:44 -9.479106 0.0413 BFGS: 94 15:27:44 -9.479129 0.0657 BFGS: 95 15:27:44 -9.479174 0.0544 BFGS: 96 15:27:44 -9.479247 0.0292 BFGS: 97 15:27:44 -9.479286 0.0395 BFGS: 98 15:27:44 -9.479336 0.0318 BFGS: 99 15:27:44 -9.479379 0.0292 BFGS: 100 15:27:44 -9.479423 0.0189 BFGS: 101 15:27:44 -9.479448 0.0376 BFGS: 102 15:27:44 -9.479486 0.0333 BFGS: 103 15:27:44 -9.479523 0.0235 BFGS: 104 15:27:44 -9.479550 0.0309 BFGS: 105 15:27:44 -9.479584 0.0171 BFGS: 106 15:27:44 -9.479604 0.0326 BFGS: 107 15:27:44 -9.479629 0.0325 BFGS: 108 15:27:44 -9.479657 0.0214 BFGS: 109 15:27:44 -9.479676 0.0289 BFGS: 110 15:27:44 -9.479701 0.0189 BFGS: 111 15:27:44 -9.479717 0.0280 BFGS: 112 15:27:44 -9.479737 0.0212 BFGS: 113 15:27:44 -9.479754 0.0224 BFGS: 114 15:27:44 -9.479773 0.0090 BFGS: 115 15:27:44 -9.479783 0.0281 BFGS: 116 15:27:44 -9.479795 0.0309 BFGS: 117 15:27:44 -9.479813 0.0172 BFGS: 118 15:27:44 -9.479823 0.0251 BFGS: 119 15:27:44 -9.479837 0.0192 BFGS: 120 15:27:44 -9.479848 0.0172 BFGS: 121 15:27:44 -9.479859 0.0080 BFGS: 122 15:27:44 -9.479864 0.0278 BFGS: 123 15:27:44 -9.479874 0.0251 BFGS: 124 15:27:44 -9.479886 0.0008 BFGS: 125 15:27:44 -9.479892 0.0151 BFGS: 126 15:27:44 -9.479896 0.0273 BFGS: 127 15:27:44 -9.479903 0.0217 BFGS: 128 15:27:44 -9.479912 0.0054 BFGS: 129 15:27:44 -9.479916 0.0201 BFGS: 130 15:27:44 -9.479922 0.0288 BFGS: 131 15:27:44 -9.479927 0.0523 BFGS: 132 15:27:44 -9.479893 0.1163 BFGS: 133 15:27:44 -9.479952 0.0172 BFGS: 134 15:27:44 -9.479954 0.0130 BFGS: 135 15:27:44 -9.479978 0.0351 BFGS: 136 15:27:44 -9.479979 0.0626 BFGS: 137 15:27:44 -9.479996 0.0249 BFGS: 138 15:27:44 -9.480000 0.0044 BFGS: 139 15:27:44 -9.480000 0.0000 BFGS: 140 15:27:44 -9.480000 0.0000 BFGS: 141 15:27:44 -9.480000 0.0000 Minimization converged after 141 steps. Maximum force component: 4.035761451574566e-12 eV/Angstrom Maximum stress component: 1.7507183980831054e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.72651941] [0.66666666 0.33333334 0.22651941] [0.66666666 0.33333334 0.27348059] [0.33333333 0.66666667 0.77348059]] cellpar = Cell([[5.000043513477976, -3.943685807510536e-17, -4.001456761537198e-36], [-2.500021756738988, 4.330164702699528, 1.0936573484326981e-35], [-8.16172304502395e-36, -2.709215955001315e-34, 15.778992781894756]]) forces = [[-1.86862296e-44 3.22925904e-44 4.03576145e-12] [ 1.86820546e-44 -3.24311765e-44 4.03576145e-12] [-1.86820546e-44 3.24311765e-44 -4.03576145e-12] [ 1.86862296e-44 -3.22925904e-44 -4.03576145e-12]] stress = [ 6.84637853e-45 6.84637853e-45 1.75071840e-14 2.72856566e-46 -9.49082903e-47 -6.90131117e-61] energy per atom = -2.369999993263237 =============================================== ==== 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 15:27:45 -9.005536 0.9367 BFGS: 1 15:27:45 -9.006111 1.1327 BFGS: 2 15:27:45 -9.026282 0.5071 BFGS: 3 15:27:45 -9.035043 0.4312 BFGS: 4 15:27:45 -9.071576 0.5591 BFGS: 5 15:27:45 -9.105247 0.7505 BFGS: 6 15:27:45 -9.137414 0.8314 BFGS: 7 15:27:45 -9.168082 0.8418 BFGS: 8 15:27:45 -9.196976 0.8058 BFGS: 9 15:27:45 -9.223829 0.7401 BFGS: 10 15:27:45 -9.248492 0.6571 BFGS: 11 15:27:45 -9.270943 0.5658 BFGS: 12 15:27:45 -9.291260 0.4720 BFGS: 13 15:27:45 -9.309581 0.3801 BFGS: 14 15:27:45 -9.326075 0.2925 BFGS: 15 15:27:45 -9.340915 0.2109 BFGS: 16 15:27:45 -9.354271 0.1364 BFGS: 17 15:27:45 -9.366301 0.1217 BFGS: 18 15:27:45 -9.377147 0.1250 BFGS: 19 15:27:45 -9.386938 0.1268 BFGS: 20 15:27:45 -9.395786 0.1272 BFGS: 21 15:27:45 -9.403791 0.1263 BFGS: 22 15:27:45 -9.411039 0.1565 BFGS: 23 15:27:45 -9.417608 0.1819 BFGS: 24 15:27:45 -9.423564 0.2019 BFGS: 25 15:27:45 -9.428967 0.2170 BFGS: 26 15:27:45 -9.433868 0.2278 BFGS: 27 15:27:45 -9.438315 0.2348 BFGS: 28 15:27:45 -9.442348 0.2386 BFGS: 29 15:27:45 -9.446005 0.2396 BFGS: 30 15:27:45 -9.449320 0.2384 BFGS: 31 15:27:45 -9.452323 0.2353 BFGS: 32 15:27:45 -9.455042 0.2307 BFGS: 33 15:27:45 -9.457503 0.2250 BFGS: 34 15:27:45 -9.459728 0.2184 BFGS: 35 15:27:45 -9.461740 0.2112 BFGS: 36 15:27:45 -9.463558 0.2035 BFGS: 37 15:27:45 -9.465200 0.1956 BFGS: 38 15:27:45 -9.466682 0.1875 BFGS: 39 15:27:45 -9.468018 0.1794 BFGS: 40 15:27:45 -9.469224 0.1713 BFGS: 41 15:27:45 -9.470311 0.1632 BFGS: 42 15:27:45 -9.471291 0.1553 BFGS: 43 15:27:45 -9.472173 0.1476 BFGS: 44 15:27:45 -9.472968 0.1400 BFGS: 45 15:27:45 -9.473683 0.1327 BFGS: 46 15:27:45 -9.474327 0.1255 BFGS: 47 15:27:45 -9.474907 0.1187 BFGS: 48 15:27:45 -9.475428 0.1120 BFGS: 49 15:27:45 -9.475897 0.1057 BFGS: 50 15:27:45 -9.476318 0.0996 BFGS: 51 15:27:45 -9.476697 0.0937 BFGS: 52 15:27:45 -9.477037 0.0881 BFGS: 53 15:27:45 -9.477343 0.0827 BFGS: 54 15:27:45 -9.477617 0.0776 BFGS: 55 15:27:45 -9.477864 0.0728 BFGS: 56 15:27:45 -9.478085 0.0681 BFGS: 57 15:27:45 -9.478284 0.0637 BFGS: 58 15:27:45 -9.478462 0.0596 BFGS: 59 15:27:45 -9.478622 0.0556 BFGS: 60 15:27:45 -9.478766 0.0519 BFGS: 61 15:27:45 -9.478895 0.0484 BFGS: 62 15:27:45 -9.479010 0.0451 BFGS: 63 15:27:45 -9.479114 0.0419 BFGS: 64 15:27:45 -9.479206 0.0390 BFGS: 65 15:27:45 -9.479289 0.0362 BFGS: 66 15:27:45 -9.479364 0.0336 BFGS: 67 15:27:45 -9.479431 0.0312 BFGS: 68 15:27:45 -9.479491 0.0289 BFGS: 69 15:27:45 -9.479544 0.0268 BFGS: 70 15:27:45 -9.479592 0.0247 BFGS: 71 15:27:45 -9.479635 0.0230 BFGS: 72 15:27:45 -9.479674 0.0205 BFGS: 73 15:27:45 -9.479707 0.0231 BFGS: 74 15:27:45 -9.479740 0.0025 BFGS: 75 15:27:45 -9.479765 0.0257 BFGS: 76 15:27:45 -9.479788 0.0328 BFGS: 77 15:27:45 -9.479809 0.0364 BFGS: 78 15:27:45 -9.479829 0.0372 BFGS: 79 15:27:45 -9.479847 0.0357 BFGS: 80 15:27:45 -9.479863 0.0327 BFGS: 81 15:27:45 -9.479878 0.0293 BFGS: 82 15:27:45 -9.479892 0.0260 BFGS: 83 15:27:45 -9.479903 0.0229 BFGS: 84 15:27:45 -9.479914 0.0202 BFGS: 85 15:27:45 -9.479923 0.0176 BFGS: 86 15:27:45 -9.479931 0.0157 BFGS: 87 15:27:45 -9.479939 0.0127 BFGS: 88 15:27:45 -9.479945 0.0174 BFGS: 89 15:27:45 -9.479952 0.0011 BFGS: 90 15:27:45 -9.479956 0.0132 BFGS: 91 15:27:45 -9.479961 0.0217 BFGS: 92 15:27:45 -9.479973 0.0120 BFGS: 93 15:27:45 -9.479996 0.0145 BFGS: 94 15:27:45 -9.479999 0.0217 BFGS: 95 15:27:45 -9.480000 0.0113 BFGS: 96 15:27:45 -9.480000 0.0000 BFGS: 97 15:27:45 -9.480000 0.0000 Minimization converged after 97 steps. Maximum force component: 7.105355090452e-10 eV/Angstrom Maximum stress component: 4.246609692181544e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.70962258] [0.66666666 0.33333334 0.20962258] [0.66666666 0.33333334 0.29037742] [0.33333333 0.66666667 0.79037742]] cellpar = Cell([[5.586060929404069, 4.3540483222920516e-17, 6.331809316496535e-35], [-2.7930304647020345, 4.837670671951636, 1.4204502050778486e-34], [7.229627028941295e-35, 3.9100956996947605e-34, 9.175922912996379]]) forces = [[-1.87086750e-41 4.59753358e-42 -7.10535509e-10] [ 6.67407203e-42 -2.08554287e-41 -7.10535509e-10] [-6.67407203e-42 2.08554287e-41 7.10535509e-10] [ 1.87086750e-41 -4.59753358e-42 7.10535509e-10]] stress = [-1.66737217e-42 -1.66737217e-42 -4.24660969e-12 7.52419568e-44 -1.87315612e-44 3.25877366e-58] energy per atom = -2.3699999932632396 =============================================== 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