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 20:52:51 -0.024687 0.046128 BFGS: 1 20:52:51 -0.024721 0.046205 BFGS: 2 20:52:51 -0.027438 0.052553 BFGS: 3 20:52:51 -0.030582 0.059961 BFGS: 4 20:52:51 -0.034226 0.068603 BFGS: 5 20:52:51 -0.038459 0.078688 BFGS: 6 20:52:51 -0.043388 0.090456 BFGS: 7 20:52:51 -0.049138 0.104191 BFGS: 8 20:52:51 -0.055862 0.120228 BFGS: 9 20:52:51 -0.063742 0.138961 BFGS: 10 20:52:51 -0.073001 0.160859 BFGS: 11 20:52:51 -0.083909 0.186479 BFGS: 12 20:52:51 -0.096795 0.216486 BFGS: 13 20:52:51 -0.112068 0.251676 BFGS: 14 20:52:51 -0.130229 0.293005 BFGS: 15 20:52:51 -0.151899 0.341621 BFGS: 16 20:52:51 -0.177854 0.398907 BFGS: 17 20:52:51 -0.209059 0.466525 BFGS: 18 20:52:51 -0.246722 0.546469 BFGS: 19 20:52:51 -0.292350 0.641120 BFGS: 20 20:52:51 -0.347827 0.753302 BFGS: 21 20:52:51 -0.415492 0.886317 BFGS: 22 20:52:51 -0.498237 1.043965 BFGS: 23 20:52:51 -0.599598 1.230494 BFGS: 24 20:52:51 -0.723834 1.450474 BFGS: 25 20:52:51 -0.875977 1.708528 BFGS: 26 20:52:51 -1.061811 2.008886 BFGS: 27 20:52:51 -1.287764 2.354725 BFGS: 28 20:52:51 -1.560667 2.747274 BFGS: 29 20:52:51 -1.887379 3.184736 BFGS: 30 20:52:51 -2.274285 3.661080 BFGS: 31 20:52:51 -2.726681 4.164773 BFGS: 32 20:52:51 -3.248067 4.677523 BFGS: 33 20:52:51 -3.839352 5.172994 BFGS: 34 20:52:51 -4.497908 5.615473 BFGS: 35 20:52:51 -5.216441 5.958362 BFGS: 36 20:52:51 -5.981582 6.142431 BFGS: 37 20:52:51 -6.772155 6.093417 BFGS: 38 20:52:51 -7.558564 5.716654 BFGS: 39 20:52:51 -8.294748 4.889533 BFGS: 40 20:52:51 -8.911036 3.448260 BFGS: 41 20:52:51 -9.298040 1.147298 BFGS: 42 20:52:51 -9.344856 0.772282 BFGS: 43 20:52:51 -9.352161 0.233821 BFGS: 44 20:52:51 -9.354236 0.201549 BFGS: 45 20:52:51 -9.373541 0.158649 BFGS: 46 20:52:51 -9.390981 0.133066 BFGS: 47 20:52:51 -9.406020 0.133485 BFGS: 48 20:52:51 -9.418479 0.188439 BFGS: 49 20:52:51 -9.428591 0.240469 BFGS: 50 20:52:51 -9.436772 0.281401 BFGS: 51 20:52:51 -9.443489 0.306064 BFGS: 52 20:52:51 -9.449179 0.311398 BFGS: 53 20:52:51 -9.454161 0.296844 BFGS: 54 20:52:51 -9.458507 0.255705 BFGS: 55 20:52:51 -9.461802 0.165235 BFGS: 56 20:52:51 -9.464121 0.043747 BFGS: 57 20:52:51 -9.465442 0.029756 BFGS: 58 20:52:51 -9.466660 0.048686 BFGS: 59 20:52:51 -9.467825 0.077503 BFGS: 60 20:52:51 -9.468881 0.120470 BFGS: 61 20:52:51 -9.469820 0.161289 BFGS: 62 20:52:52 -9.470754 0.185276 BFGS: 63 20:52:52 -9.471825 0.178407 BFGS: 64 20:52:52 -9.473002 0.136430 BFGS: 65 20:52:52 -9.473951 0.095738 BFGS: 66 20:52:52 -9.474630 0.081325 BFGS: 67 20:52:52 -9.475217 0.064198 BFGS: 68 20:52:52 -9.475687 0.060183 BFGS: 69 20:52:52 -9.476129 0.038743 BFGS: 70 20:52:52 -9.476423 0.064637 BFGS: 71 20:52:52 -9.476766 0.046324 BFGS: 72 20:52:52 -9.477019 0.054317 BFGS: 73 20:52:52 -9.477281 0.039908 BFGS: 74 20:52:52 -9.477477 0.049867 BFGS: 75 20:52:52 -9.477689 0.033669 BFGS: 76 20:52:52 -9.477838 0.049459 BFGS: 77 20:52:52 -9.478006 0.039794 BFGS: 78 20:52:52 -9.478142 0.042847 BFGS: 79 20:52:52 -9.478323 0.028674 BFGS: 80 20:52:52 -9.478481 0.031127 BFGS: 81 20:52:52 -9.478504 0.055825 BFGS: 82 20:52:52 -9.478626 0.010475 BFGS: 83 20:52:52 -9.478697 0.030440 BFGS: 84 20:52:52 -9.478731 0.065108 BFGS: 85 20:52:52 -9.478781 0.056204 BFGS: 86 20:52:52 -9.478880 0.035071 BFGS: 87 20:52:52 -9.478940 0.043199 BFGS: 88 20:52:52 -9.479019 0.027539 BFGS: 89 20:52:52 -9.479068 0.040467 BFGS: 90 20:52:52 -9.479132 0.033957 BFGS: 91 20:52:52 -9.479188 0.031049 BFGS: 92 20:52:52 -9.479244 0.022285 BFGS: 93 20:52:52 -9.479282 0.036757 BFGS: 94 20:52:52 -9.479333 0.027167 BFGS: 95 20:52:52 -9.479372 0.032646 BFGS: 96 20:52:52 -9.479419 0.020303 BFGS: 97 20:52:52 -9.479447 0.035472 BFGS: 98 20:52:52 -9.479484 0.032687 BFGS: 99 20:52:52 -9.479522 0.024277 BFGS: 100 20:52:52 -9.479550 0.028928 BFGS: 101 20:52:52 -9.479586 0.012752 BFGS: 102 20:52:52 -9.479605 0.032167 BFGS: 103 20:52:52 -9.479628 0.036490 BFGS: 104 20:52:52 -9.479657 0.026851 BFGS: 105 20:52:52 -9.479680 0.024618 BFGS: 106 20:52:52 -9.479705 0.012843 BFGS: 107 20:52:52 -9.479717 0.033059 BFGS: 108 20:52:52 -9.479736 0.032140 BFGS: 109 20:52:52 -9.479764 0.022500 BFGS: 110 20:52:52 -9.479593 0.167876 BFGS: 111 20:52:52 -9.479877 0.031496 BFGS: 112 20:52:52 -9.479946 0.006094 BFGS: 113 20:52:52 -9.479994 0.029435 BFGS: 114 20:52:52 -9.479998 0.014888 BFGS: 115 20:52:52 -9.480000 0.003960 BFGS: 116 20:52:52 -9.480000 0.000389 BFGS: 117 20:52:52 -9.480000 0.000014 BFGS: 118 20:52:52 -9.480000 0.000000 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 20:52:53 -9.005536 0.936674 BFGS: 1 20:52:53 -9.006112 1.132711 BFGS: 2 20:52:53 -9.026282 0.507081 BFGS: 3 20:52:53 -9.035043 0.431227 BFGS: 4 20:52:53 -9.071576 0.559117 BFGS: 5 20:52:53 -9.105247 0.750489 BFGS: 6 20:52:53 -9.137414 0.831389 BFGS: 7 20:52:53 -9.168083 0.841805 BFGS: 8 20:52:53 -9.196976 0.805739 BFGS: 9 20:52:53 -9.223829 0.740068 BFGS: 10 20:52:53 -9.248492 0.657122 BFGS: 11 20:52:53 -9.270943 0.565731 BFGS: 12 20:52:53 -9.291260 0.471999 BFGS: 13 20:52:53 -9.309582 0.380026 BFGS: 14 20:52:53 -9.326075 0.292470 BFGS: 15 20:52:53 -9.340915 0.210940 BFGS: 16 20:52:53 -9.354271 0.136370 BFGS: 17 20:52:53 -9.366301 0.121740 BFGS: 18 20:52:53 -9.377147 0.124999 BFGS: 19 20:52:53 -9.386938 0.126766 BFGS: 20 20:52:53 -9.395786 0.127168 BFGS: 21 20:52:53 -9.403791 0.126350 BFGS: 22 20:52:53 -9.411039 0.156493 BFGS: 23 20:52:53 -9.417608 0.181930 BFGS: 24 20:52:53 -9.423564 0.201926 BFGS: 25 20:52:53 -9.428967 0.217034 BFGS: 26 20:52:53 -9.433868 0.227813 BFGS: 27 20:52:53 -9.438315 0.234816 BFGS: 28 20:52:53 -9.442348 0.238576 BFGS: 29 20:52:53 -9.446005 0.239598 BFGS: 30 20:52:53 -9.449320 0.238348 BFGS: 31 20:52:53 -9.452323 0.235250 BFGS: 32 20:52:53 -9.455042 0.230680 BFGS: 33 20:52:53 -9.457503 0.224966 BFGS: 34 20:52:53 -9.459729 0.218387 BFGS: 35 20:52:53 -9.461741 0.211178 BFGS: 36 20:52:53 -9.463558 0.203531 BFGS: 37 20:52:53 -9.465200 0.195603 BFGS: 38 20:52:53 -9.466682 0.187518 BFGS: 39 20:52:53 -9.468019 0.179376 BFGS: 40 20:52:53 -9.469224 0.171254 BFGS: 41 20:52:53 -9.470311 0.163214 BFGS: 42 20:52:53 -9.471291 0.155302 BFGS: 43 20:52:53 -9.472173 0.147554 BFGS: 44 20:52:53 -9.472968 0.139998 BFGS: 45 20:52:53 -9.473684 0.132656 BFGS: 46 20:52:53 -9.474327 0.125541 BFGS: 47 20:52:53 -9.474907 0.118667 BFGS: 48 20:52:53 -9.475428 0.112041 BFGS: 49 20:52:53 -9.475897 0.105668 BFGS: 50 20:52:53 -9.476318 0.099549 BFGS: 51 20:52:53 -9.476697 0.093686 BFGS: 52 20:52:53 -9.477037 0.088078 BFGS: 53 20:52:53 -9.477343 0.082722 BFGS: 54 20:52:53 -9.477617 0.077616 BFGS: 55 20:52:53 -9.477864 0.072753 BFGS: 56 20:52:53 -9.478085 0.068130 BFGS: 57 20:52:53 -9.478284 0.063740 BFGS: 58 20:52:53 -9.478462 0.059578 BFGS: 59 20:52:53 -9.478622 0.055637 BFGS: 60 20:52:53 -9.478766 0.051909 BFGS: 61 20:52:53 -9.478895 0.048388 BFGS: 62 20:52:53 -9.479010 0.045066 BFGS: 63 20:52:53 -9.479114 0.041936 BFGS: 64 20:52:53 -9.479206 0.038990 BFGS: 65 20:52:53 -9.479289 0.036221 BFGS: 66 20:52:53 -9.479364 0.033620 BFGS: 67 20:52:53 -9.479431 0.031181 BFGS: 68 20:52:53 -9.479491 0.028894 BFGS: 69 20:52:53 -9.479544 0.026761 BFGS: 70 20:52:53 -9.479592 0.024740 BFGS: 71 20:52:53 -9.479635 0.022966 BFGS: 72 20:52:53 -9.479674 0.020781 BFGS: 73 20:52:53 -9.479708 0.021486 BFGS: 74 20:52:53 -9.479740 0.007739 BFGS: 75 20:52:53 -9.479763 0.036089 BFGS: 76 20:52:53 -9.479787 0.037937 BFGS: 77 20:52:54 -9.479809 0.036852 BFGS: 78 20:52:54 -9.479830 0.034474 BFGS: 79 20:52:54 -9.479848 0.031478 BFGS: 80 20:52:54 -9.479864 0.028379 BFGS: 81 20:52:54 -9.479881 0.025145 BFGS: 82 20:52:54 -9.479919 0.022001 BFGS: 83 20:52:54 -9.479990 0.004442 BFGS: 84 20:52:54 -9.479999 0.015178 BFGS: 85 20:52:54 -9.480000 0.000725 BFGS: 86 20:52:54 -9.480000 0.000000 BFGS: 87 20:52:54 -9.480000 0.000000 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