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_NiVH__MO_612225165948_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 21:36:18 -0.024687 0.046128 BFGS: 1 21:36:18 -0.024721 0.046205 BFGS: 2 21:36:18 -0.027438 0.052553 BFGS: 3 21:36:18 -0.030582 0.059961 BFGS: 4 21:36:18 -0.034226 0.068603 BFGS: 5 21:36:18 -0.038459 0.078688 BFGS: 6 21:36:18 -0.043388 0.090456 BFGS: 7 21:36:18 -0.049138 0.104191 BFGS: 8 21:36:18 -0.055862 0.120228 BFGS: 9 21:36:18 -0.063742 0.138961 BFGS: 10 21:36:18 -0.073001 0.160859 BFGS: 11 21:36:18 -0.083909 0.186479 BFGS: 12 21:36:18 -0.096795 0.216486 BFGS: 13 21:36:18 -0.112068 0.251676 BFGS: 14 21:36:18 -0.130228 0.293005 BFGS: 15 21:36:18 -0.151899 0.341621 BFGS: 16 21:36:18 -0.177854 0.398907 BFGS: 17 21:36:18 -0.209059 0.466525 BFGS: 18 21:36:18 -0.246722 0.546469 BFGS: 19 21:36:18 -0.292350 0.641120 BFGS: 20 21:36:18 -0.347827 0.753302 BFGS: 21 21:36:18 -0.415492 0.886317 BFGS: 22 21:36:18 -0.498237 1.043965 BFGS: 23 21:36:18 -0.599598 1.230494 BFGS: 24 21:36:18 -0.723834 1.450473 BFGS: 25 21:36:18 -0.875976 1.708527 BFGS: 26 21:36:18 -1.061811 2.008886 BFGS: 27 21:36:18 -1.287764 2.354724 BFGS: 28 21:36:18 -1.560666 2.747273 BFGS: 29 21:36:18 -1.887378 3.184736 BFGS: 30 21:36:18 -2.274285 3.661079 BFGS: 31 21:36:18 -2.726680 4.164772 BFGS: 32 21:36:18 -3.248067 4.677522 BFGS: 33 21:36:18 -3.839351 5.172995 BFGS: 34 21:36:18 -4.497907 5.615472 BFGS: 35 21:36:19 -5.216440 5.958361 BFGS: 36 21:36:19 -5.981581 6.142429 BFGS: 37 21:36:19 -6.772154 6.093416 BFGS: 38 21:36:19 -7.558563 5.716657 BFGS: 39 21:36:19 -8.294747 4.889529 BFGS: 40 21:36:19 -8.911036 3.448267 BFGS: 41 21:36:19 -9.298040 1.147296 BFGS: 42 21:36:19 -9.344856 0.772254 BFGS: 43 21:36:19 -9.352161 0.233839 BFGS: 44 21:36:19 -9.354237 0.201535 BFGS: 45 21:36:19 -9.373540 0.158720 BFGS: 46 21:36:19 -9.390979 0.133175 BFGS: 47 21:36:19 -9.406019 0.133352 BFGS: 48 21:36:19 -9.418479 0.188325 BFGS: 49 21:36:19 -9.428591 0.240374 BFGS: 50 21:36:19 -9.436772 0.281374 BFGS: 51 21:36:19 -9.443489 0.306114 BFGS: 52 21:36:19 -9.449178 0.311495 BFGS: 53 21:36:19 -9.454160 0.296964 BFGS: 54 21:36:19 -9.458505 0.255823 BFGS: 55 21:36:19 -9.461801 0.165306 BFGS: 56 21:36:19 -9.464121 0.043804 BFGS: 57 21:36:19 -9.465442 0.029756 BFGS: 58 21:36:19 -9.466660 0.048669 BFGS: 59 21:36:19 -9.467825 0.077469 BFGS: 60 21:36:19 -9.468882 0.120429 BFGS: 61 21:36:19 -9.469820 0.161260 BFGS: 62 21:36:19 -9.470754 0.185267 BFGS: 63 21:36:19 -9.471825 0.178412 BFGS: 64 21:36:19 -9.473002 0.136448 BFGS: 65 21:36:19 -9.473950 0.095755 BFGS: 66 21:36:19 -9.474630 0.081324 BFGS: 67 21:36:19 -9.475217 0.064208 BFGS: 68 21:36:19 -9.475688 0.060166 BFGS: 69 21:36:19 -9.476129 0.038774 BFGS: 70 21:36:19 -9.476423 0.064600 BFGS: 71 21:36:19 -9.476767 0.046194 BFGS: 72 21:36:19 -9.477019 0.054343 BFGS: 73 21:36:19 -9.477281 0.039992 BFGS: 74 21:36:19 -9.477477 0.049808 BFGS: 75 21:36:19 -9.477689 0.033616 BFGS: 76 21:36:19 -9.477838 0.049472 BFGS: 77 21:36:19 -9.478006 0.039818 BFGS: 78 21:36:19 -9.478142 0.042843 BFGS: 79 21:36:19 -9.478285 0.029071 BFGS: 80 21:36:19 -9.478383 0.046348 BFGS: 81 21:36:19 -9.478501 0.037674 BFGS: 82 21:36:19 -9.478599 0.038902 BFGS: 83 21:36:19 -9.478702 0.025660 BFGS: 84 21:36:19 -9.478781 0.044020 BFGS: 85 21:36:19 -9.478805 0.084607 BFGS: 86 21:36:19 -9.478835 0.050410 BFGS: 87 21:36:19 -9.478839 0.038674 BFGS: 88 21:36:19 -9.478842 0.038403 BFGS: 89 21:36:19 -9.478887 0.013870 BFGS: 90 21:36:20 -9.478942 0.006626 BFGS: 91 21:36:20 -9.479007 0.005424 BFGS: 92 21:36:20 -9.479067 0.012765 BFGS: 93 21:36:20 -9.479106 0.041324 BFGS: 94 21:36:20 -9.479129 0.065672 BFGS: 95 21:36:20 -9.479174 0.054414 BFGS: 96 21:36:20 -9.479247 0.029244 BFGS: 97 21:36:20 -9.479286 0.039466 BFGS: 98 21:36:20 -9.479336 0.031774 BFGS: 99 21:36:20 -9.479379 0.029159 BFGS: 100 21:36:20 -9.479423 0.018928 BFGS: 101 21:36:20 -9.479448 0.037587 BFGS: 102 21:36:20 -9.479486 0.033329 BFGS: 103 21:36:20 -9.479523 0.023544 BFGS: 104 21:36:20 -9.479550 0.030857 BFGS: 105 21:36:20 -9.479584 0.017101 BFGS: 106 21:36:20 -9.479604 0.032641 BFGS: 107 21:36:20 -9.479629 0.032468 BFGS: 108 21:36:20 -9.479657 0.021424 BFGS: 109 21:36:20 -9.479676 0.028942 BFGS: 110 21:36:20 -9.479701 0.018901 BFGS: 111 21:36:20 -9.479717 0.027973 BFGS: 112 21:36:20 -9.479737 0.021222 BFGS: 113 21:36:20 -9.479754 0.022426 BFGS: 114 21:36:20 -9.479773 0.009022 BFGS: 115 21:36:20 -9.479783 0.028131 BFGS: 116 21:36:20 -9.479795 0.030944 BFGS: 117 21:36:20 -9.479813 0.017196 BFGS: 118 21:36:20 -9.479823 0.025092 BFGS: 119 21:36:20 -9.479837 0.019174 BFGS: 120 21:36:20 -9.479848 0.017234 BFGS: 121 21:36:20 -9.479859 0.008045 BFGS: 122 21:36:20 -9.479864 0.027799 BFGS: 123 21:36:20 -9.479874 0.025142 BFGS: 124 21:36:20 -9.479886 0.000808 BFGS: 125 21:36:20 -9.479892 0.015057 BFGS: 126 21:36:20 -9.479896 0.027264 BFGS: 127 21:36:20 -9.479903 0.021656 BFGS: 128 21:36:20 -9.479912 0.005429 BFGS: 129 21:36:20 -9.479916 0.020111 BFGS: 130 21:36:20 -9.479922 0.028763 BFGS: 131 21:36:20 -9.479927 0.052252 BFGS: 132 21:36:20 -9.479893 0.116257 BFGS: 133 21:36:20 -9.479952 0.017166 BFGS: 134 21:36:20 -9.479954 0.012977 BFGS: 135 21:36:20 -9.479978 0.035066 BFGS: 136 21:36:20 -9.479979 0.062643 BFGS: 137 21:36:20 -9.479996 0.024936 BFGS: 138 21:36:20 -9.480000 0.004403 BFGS: 139 21:36:20 -9.480000 0.000028 BFGS: 140 21:36:20 -9.480000 0.000002 BFGS: 141 21:36:20 -9.480000 0.000000 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 21:36:21 -9.005536 0.936685 BFGS: 1 21:36:21 -9.006111 1.132732 BFGS: 2 21:36:21 -9.026282 0.507085 BFGS: 3 21:36:21 -9.035043 0.431224 BFGS: 4 21:36:21 -9.071576 0.559129 BFGS: 5 21:36:21 -9.105247 0.750498 BFGS: 6 21:36:22 -9.137414 0.831433 BFGS: 7 21:36:22 -9.168082 0.841849 BFGS: 8 21:36:22 -9.196976 0.805778 BFGS: 9 21:36:22 -9.223829 0.740089 BFGS: 10 21:36:22 -9.248492 0.657134 BFGS: 11 21:36:22 -9.270943 0.565752 BFGS: 12 21:36:22 -9.291260 0.472044 BFGS: 13 21:36:22 -9.309581 0.380083 BFGS: 14 21:36:22 -9.326075 0.292500 BFGS: 15 21:36:22 -9.340915 0.210940 BFGS: 16 21:36:22 -9.354271 0.136365 BFGS: 17 21:36:22 -9.366301 0.121740 BFGS: 18 21:36:22 -9.377147 0.124996 BFGS: 19 21:36:22 -9.386938 0.126761 BFGS: 20 21:36:22 -9.395786 0.127162 BFGS: 21 21:36:22 -9.403791 0.126345 BFGS: 22 21:36:22 -9.411039 0.156484 BFGS: 23 21:36:22 -9.417608 0.181930 BFGS: 24 21:36:22 -9.423564 0.201933 BFGS: 25 21:36:22 -9.428967 0.217045 BFGS: 26 21:36:22 -9.433868 0.227827 BFGS: 27 21:36:22 -9.438315 0.234832 BFGS: 28 21:36:22 -9.442348 0.238592 BFGS: 29 21:36:22 -9.446005 0.239614 BFGS: 30 21:36:22 -9.449320 0.238363 BFGS: 31 21:36:22 -9.452323 0.235265 BFGS: 32 21:36:22 -9.455042 0.230694 BFGS: 33 21:36:22 -9.457503 0.224980 BFGS: 34 21:36:22 -9.459728 0.218401 BFGS: 35 21:36:22 -9.461740 0.211191 BFGS: 36 21:36:22 -9.463558 0.203543 BFGS: 37 21:36:22 -9.465200 0.195614 BFGS: 38 21:36:22 -9.466682 0.187529 BFGS: 39 21:36:22 -9.468018 0.179386 BFGS: 40 21:36:22 -9.469224 0.171264 BFGS: 41 21:36:22 -9.470311 0.163222 BFGS: 42 21:36:22 -9.471291 0.155309 BFGS: 43 21:36:22 -9.472173 0.147560 BFGS: 44 21:36:22 -9.472968 0.140003 BFGS: 45 21:36:22 -9.473683 0.132659 BFGS: 46 21:36:22 -9.474327 0.125544 BFGS: 47 21:36:22 -9.474907 0.118670 BFGS: 48 21:36:22 -9.475428 0.112043 BFGS: 49 21:36:22 -9.475897 0.105669 BFGS: 50 21:36:22 -9.476318 0.099550 BFGS: 51 21:36:22 -9.476697 0.093687 BFGS: 52 21:36:22 -9.477037 0.088079 BFGS: 53 21:36:22 -9.477343 0.082723 BFGS: 54 21:36:22 -9.477617 0.077616 BFGS: 55 21:36:22 -9.477864 0.072754 BFGS: 56 21:36:22 -9.478085 0.068131 BFGS: 57 21:36:22 -9.478284 0.063741 BFGS: 58 21:36:22 -9.478462 0.059579 BFGS: 59 21:36:22 -9.478622 0.055637 BFGS: 60 21:36:22 -9.478766 0.051910 BFGS: 61 21:36:22 -9.478895 0.048389 BFGS: 62 21:36:23 -9.479010 0.045067 BFGS: 63 21:36:23 -9.479114 0.041937 BFGS: 64 21:36:23 -9.479206 0.038990 BFGS: 65 21:36:23 -9.479289 0.036221 BFGS: 66 21:36:23 -9.479364 0.033620 BFGS: 67 21:36:23 -9.479431 0.031182 BFGS: 68 21:36:23 -9.479491 0.028894 BFGS: 69 21:36:23 -9.479544 0.026765 BFGS: 70 21:36:23 -9.479592 0.024726 BFGS: 71 21:36:23 -9.479635 0.023029 BFGS: 72 21:36:23 -9.479674 0.020485 BFGS: 73 21:36:23 -9.479707 0.023073 BFGS: 74 21:36:23 -9.479740 0.002538 BFGS: 75 21:36:23 -9.479765 0.025701 BFGS: 76 21:36:23 -9.479788 0.032802 BFGS: 77 21:36:23 -9.479809 0.036378 BFGS: 78 21:36:23 -9.479829 0.037250 BFGS: 79 21:36:23 -9.479847 0.035732 BFGS: 80 21:36:23 -9.479863 0.032700 BFGS: 81 21:36:23 -9.479878 0.029308 BFGS: 82 21:36:23 -9.479892 0.026000 BFGS: 83 21:36:23 -9.479903 0.022922 BFGS: 84 21:36:23 -9.479914 0.020161 BFGS: 85 21:36:23 -9.479923 0.017643 BFGS: 86 21:36:23 -9.479931 0.015654 BFGS: 87 21:36:23 -9.479939 0.012737 BFGS: 88 21:36:23 -9.479945 0.017412 BFGS: 89 21:36:23 -9.479952 0.001061 BFGS: 90 21:36:23 -9.479956 0.013240 BFGS: 91 21:36:23 -9.479961 0.021717 BFGS: 92 21:36:23 -9.479973 0.012017 BFGS: 93 21:36:23 -9.479996 0.014469 BFGS: 94 21:36:23 -9.479999 0.021676 BFGS: 95 21:36:23 -9.480000 0.011325 BFGS: 96 21:36:23 -9.480000 0.000006 BFGS: 97 21:36:23 -9.480000 0.000000 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