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_AlH__MO_127847080751_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 -0.130229 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 -0.875977 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 -1.560667 2.7473 BFGS: 29 15:27:43 -1.887379 3.1847 BFGS: 30 15:27:43 -2.274285 3.6611 BFGS: 31 15:27:43 -2.726681 4.1648 BFGS: 32 15:27:43 -3.248067 4.6775 BFGS: 33 15:27:43 -3.839352 5.1730 BFGS: 34 15:27:43 -4.497908 5.6155 BFGS: 35 15:27:43 -5.216441 5.9584 BFGS: 36 15:27:43 -5.981582 6.1424 BFGS: 37 15:27:43 -6.772155 6.0934 BFGS: 38 15:27:43 -7.558564 5.7167 BFGS: 39 15:27:43 -8.294748 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 15:27:44 -9.354236 0.2015 BFGS: 45 15:27:44 -9.373541 0.1586 BFGS: 46 15:27:44 -9.390981 0.1331 BFGS: 47 15:27:44 -9.406020 0.1335 BFGS: 48 15:27:44 -9.418479 0.1884 BFGS: 49 15:27:44 -9.428591 0.2405 BFGS: 50 15:27:44 -9.436772 0.2814 BFGS: 51 15:27:44 -9.443489 0.3061 BFGS: 52 15:27:44 -9.449179 0.3114 BFGS: 53 15:27:44 -9.454161 0.2968 BFGS: 54 15:27:44 -9.458507 0.2557 BFGS: 55 15:27:44 -9.461802 0.1652 BFGS: 56 15:27:44 -9.464121 0.0437 BFGS: 57 15:27:44 -9.465442 0.0298 BFGS: 58 15:27:44 -9.466660 0.0487 BFGS: 59 15:27:44 -9.467825 0.0775 BFGS: 60 15:27:44 -9.468881 0.1205 BFGS: 61 15:27:44 -9.469820 0.1613 BFGS: 62 15:27:44 -9.470754 0.1853 BFGS: 63 15:27:44 -9.471825 0.1784 BFGS: 64 15:27:44 -9.473002 0.1364 BFGS: 65 15:27:44 -9.473951 0.0957 BFGS: 66 15:27:44 -9.474630 0.0813 BFGS: 67 15:27:44 -9.475217 0.0642 BFGS: 68 15:27:44 -9.475687 0.0602 BFGS: 69 15:27:44 -9.476129 0.0387 BFGS: 70 15:27:44 -9.476423 0.0646 BFGS: 71 15:27:44 -9.476766 0.0463 BFGS: 72 15:27:44 -9.477019 0.0543 BFGS: 73 15:27:44 -9.477281 0.0399 BFGS: 74 15:27:44 -9.477477 0.0499 BFGS: 75 15:27:44 -9.477689 0.0337 BFGS: 76 15:27:44 -9.477838 0.0495 BFGS: 77 15:27:44 -9.478006 0.0398 BFGS: 78 15:27:44 -9.478142 0.0428 BFGS: 79 15:27:44 -9.478323 0.0287 BFGS: 80 15:27:44 -9.478481 0.0311 BFGS: 81 15:27:44 -9.478504 0.0558 BFGS: 82 15:27:44 -9.478626 0.0105 BFGS: 83 15:27:44 -9.478697 0.0304 BFGS: 84 15:27:44 -9.478731 0.0651 BFGS: 85 15:27:44 -9.478781 0.0562 BFGS: 86 15:27:44 -9.478880 0.0351 BFGS: 87 15:27:44 -9.478940 0.0432 BFGS: 88 15:27:44 -9.479019 0.0275 BFGS: 89 15:27:44 -9.479068 0.0405 BFGS: 90 15:27:44 -9.479132 0.0340 BFGS: 91 15:27:44 -9.479188 0.0310 BFGS: 92 15:27:44 -9.479244 0.0223 BFGS: 93 15:27:44 -9.479282 0.0368 BFGS: 94 15:27:44 -9.479333 0.0272 BFGS: 95 15:27:44 -9.479372 0.0326 BFGS: 96 15:27:44 -9.479419 0.0203 BFGS: 97 15:27:44 -9.479447 0.0355 BFGS: 98 15:27:44 -9.479484 0.0327 BFGS: 99 15:27:44 -9.479522 0.0243 BFGS: 100 15:27:44 -9.479550 0.0289 BFGS: 101 15:27:44 -9.479586 0.0128 BFGS: 102 15:27:44 -9.479605 0.0322 BFGS: 103 15:27:44 -9.479628 0.0365 BFGS: 104 15:27:44 -9.479657 0.0269 BFGS: 105 15:27:44 -9.479680 0.0246 BFGS: 106 15:27:44 -9.479705 0.0128 BFGS: 107 15:27:44 -9.479717 0.0331 BFGS: 108 15:27:44 -9.479736 0.0321 BFGS: 109 15:27:44 -9.479764 0.0225 BFGS: 110 15:27:44 -9.479593 0.1679 BFGS: 111 15:27:44 -9.479877 0.0315 BFGS: 112 15:27:44 -9.479946 0.0061 BFGS: 113 15:27:44 -9.479994 0.0294 BFGS: 114 15:27:44 -9.479998 0.0149 BFGS: 115 15:27:44 -9.480000 0.0040 BFGS: 116 15:27:44 -9.480000 0.0004 BFGS: 117 15:27:44 -9.480000 0.0000 BFGS: 118 15:27:44 -9.480000 0.0000 Minimization converged after 118 steps. Maximum force component: 1.6742126825084473e-10 eV/Angstrom Maximum stress component: 9.501366692340918e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.72285318] [0.66666666 0.33333334 0.22285318] [0.66666666 0.33333334 0.27714682] [0.33333333 0.66666667 0.77714682]] cellpar = Cell([[4.7004174268331385, 5.945195891937237e-17, -7.721468727732125e-35], [-2.3502087134165692, 4.070680900028582, -1.0423569392471769e-34], [-4.6948255472968314e-36, -2.494420083537066e-34, 13.648005988454292]]) forces = [[ 2.81089601e-43 4.89821646e-43 -1.67421268e-10] [-5.62006427e-43 -4.83701792e-43 -1.67421268e-10] [ 5.62006427e-43 4.83701792e-43 1.67421268e-10] [-2.81089601e-43 -4.89821646e-43 1.67421268e-10]] stress = [-1.61256426e-43 -1.61256426e-43 -9.50136669e-13 -5.37123712e-45 -1.86470955e-45 -6.26657807e-59] energy per atom = -2.369999994074073 =============================================== ==== 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 -9.006112 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 -9.168083 0.8418 BFGS: 8 15:27:45 -9.196976 0.8057 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 0.5657 BFGS: 12 15:27:45 -9.291260 0.4720 BFGS: 13 15:27:45 -9.309582 0.3800 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 0.2383 BFGS: 31 15:27:45 -9.452323 0.2352 BFGS: 32 15:27:45 -9.455042 0.2307 BFGS: 33 15:27:45 -9.457503 0.2250 BFGS: 34 15:27:45 -9.459729 0.2184 BFGS: 35 15:27:45 -9.461741 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 -9.468019 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 -9.473684 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 0.0995 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 0.0208 BFGS: 73 15:27:45 -9.479708 0.0215 BFGS: 74 15:27:45 -9.479740 0.0077 BFGS: 75 15:27:45 -9.479763 0.0361 BFGS: 76 15:27:45 -9.479787 0.0379 BFGS: 77 15:27:45 -9.479809 0.0369 BFGS: 78 15:27:45 -9.479830 0.0345 BFGS: 79 15:27:45 -9.479848 0.0315 BFGS: 80 15:27:45 -9.479864 0.0284 BFGS: 81 15:27:45 -9.479881 0.0251 BFGS: 82 15:27:45 -9.479919 0.0220 BFGS: 83 15:27:45 -9.479990 0.0044 BFGS: 84 15:27:45 -9.479999 0.0152 BFGS: 85 15:27:45 -9.480000 0.0007 BFGS: 86 15:27:45 -9.480000 0.0000 BFGS: 87 15:27:45 -9.480000 0.0000 Minimization converged after 87 steps. Maximum force component: 4.181786575034133e-12 eV/Angstrom Maximum stress component: 2.915152816956777e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.70711964] [0.66666666 0.33333334 0.20711964] [0.66666666 0.33333334 0.29288036] [0.33333333 0.66666667 0.79288036]] cellpar = Cell([[5.330207908399115, -4.428560703579337e-17, -5.206858711398114e-36], [-2.6651039541995574, 4.616095456126352, -3.546023836879621e-36], [1.017983520387147e-35, 3.8218595485616184e-35, 8.640318487859219]]) forces = [[-2.98817755e-44 -1.72679038e-44 -4.18178658e-12] [ 1.49334974e-44 4.31050193e-44 -4.18178658e-12] [-1.49334974e-44 -4.31050193e-44 4.18178658e-12] [ 2.98817755e-44 1.72679038e-44 4.18178658e-12]] stress = [-8.43707548e-45 -8.43707548e-45 -2.91515282e-14 -5.90346051e-50 -3.54742737e-50 8.98248618e-61] energy per atom = -2.3699999940740737 =============================================== 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