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 15:34:57 -0.024687 0.046128 BFGS: 1 15:34:57 -0.024721 0.046205 BFGS: 2 15:34:57 -0.027438 0.052553 BFGS: 3 15:34:57 -0.030582 0.059961 BFGS: 4 15:34:57 -0.034226 0.068603 BFGS: 5 15:34:57 -0.038459 0.078688 BFGS: 6 15:34:57 -0.043388 0.090456 BFGS: 7 15:34:57 -0.049138 0.104191 BFGS: 8 15:34:57 -0.055862 0.120228 BFGS: 9 15:34:57 -0.063742 0.138961 BFGS: 10 15:34:57 -0.073001 0.160859 BFGS: 11 15:34:57 -0.083909 0.186479 BFGS: 12 15:34:57 -0.096795 0.216486 BFGS: 13 15:34:57 -0.112068 0.251676 BFGS: 14 15:34:57 -0.130228 0.293005 BFGS: 15 15:34:57 -0.151899 0.341621 BFGS: 16 15:34:57 -0.177854 0.398907 BFGS: 17 15:34:57 -0.209059 0.466525 BFGS: 18 15:34:57 -0.246722 0.546469 BFGS: 19 15:34:57 -0.292350 0.641120 BFGS: 20 15:34:57 -0.347826 0.753302 BFGS: 21 15:34:57 -0.415492 0.886317 BFGS: 22 15:34:57 -0.498237 1.043964 BFGS: 23 15:34:57 -0.599598 1.230493 BFGS: 24 15:34:57 -0.723834 1.450473 BFGS: 25 15:34:57 -0.875976 1.708527 BFGS: 26 15:34:57 -1.061810 2.008886 BFGS: 27 15:34:57 -1.287763 2.354724 BFGS: 28 15:34:57 -1.560666 2.747272 BFGS: 29 15:34:57 -1.887378 3.184735 BFGS: 30 15:34:57 -2.274284 3.661078 BFGS: 31 15:34:57 -2.726679 4.164772 BFGS: 32 15:34:57 -3.248065 4.677522 BFGS: 33 15:34:57 -3.839349 5.172994 BFGS: 34 15:34:57 -4.497906 5.615471 BFGS: 35 15:34:57 -5.216439 5.958363 BFGS: 36 15:34:57 -5.981579 6.142429 BFGS: 37 15:34:57 -6.772152 6.093416 BFGS: 38 15:34:57 -7.558561 5.716654 BFGS: 39 15:34:57 -8.294746 4.889535 BFGS: 40 15:34:57 -8.911035 3.448265 BFGS: 41 15:34:57 -9.298040 1.147302 BFGS: 42 15:34:57 -9.344856 0.772281 BFGS: 43 15:34:57 -9.352161 0.233828 BFGS: 44 15:34:57 -9.354236 0.201546 BFGS: 45 15:34:57 -9.373540 0.158677 BFGS: 46 15:34:57 -9.390980 0.133102 BFGS: 47 15:34:57 -9.406019 0.133439 BFGS: 48 15:34:57 -9.418479 0.188398 BFGS: 49 15:34:57 -9.428591 0.240437 BFGS: 50 15:34:57 -9.436772 0.281390 BFGS: 51 15:34:57 -9.443489 0.306075 BFGS: 52 15:34:57 -9.449178 0.311427 BFGS: 53 15:34:57 -9.454161 0.296882 BFGS: 54 15:34:57 -9.458506 0.255744 BFGS: 55 15:34:57 -9.461802 0.165261 BFGS: 56 15:34:57 -9.464121 0.043760 BFGS: 57 15:34:57 -9.465442 0.029752 BFGS: 58 15:34:57 -9.466660 0.048677 BFGS: 59 15:34:57 -9.467825 0.077490 BFGS: 60 15:34:57 -9.468881 0.120460 BFGS: 61 15:34:57 -9.469820 0.161286 BFGS: 62 15:34:57 -9.470753 0.185281 BFGS: 63 15:34:57 -9.471825 0.178418 BFGS: 64 15:34:57 -9.473002 0.136442 BFGS: 65 15:34:57 -9.473951 0.095743 BFGS: 66 15:34:57 -9.474636 0.081300 BFGS: 67 15:34:57 -9.475756 0.070950 BFGS: 68 15:34:57 -9.477249 0.017414 BFGS: 69 15:34:57 -9.477519 0.021554 BFGS: 70 15:34:57 -9.478478 0.031583 BFGS: 71 15:34:57 -9.479631 0.026710 BFGS: 72 15:34:57 -9.479981 0.031835 BFGS: 73 15:34:57 -9.479988 0.025516 BFGS: 74 15:34:57 -9.480000 0.000056 BFGS: 75 15:34:57 -9.480000 0.000000 BFGS: 76 15:34:57 -9.480000 0.000000 Minimization converged after 76 steps. Maximum force component: 4.4041520862833527e-13 eV/Angstrom Maximum stress component: 5.4975616510356756e-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([[4.006242607279817, -3.654215015343461e-17, 1.4107260819044482e-35], [-2.0031213036399085, 3.4695078716279273, 2.427075268291544e-35], [-5.092300558196789e-35, -4.001904449955977e-34, 8.541521888858485]]) forces = [[-3.74525342e-45 -2.06344912e-47 4.40415209e-13] [-3.53497026e-46 1.59997086e-45 4.40415209e-13] [ 3.53497026e-46 -1.59997086e-45 -4.40415209e-13] [ 3.74525342e-45 2.06344912e-47 -4.40415209e-13]] stress = [9.68894261e-46 9.68894261e-46 5.49756165e-15 1.59459246e-47 6.16123333e-50 1.21059010e-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 15:34:59 -9.005536 0.936679 BFGS: 1 15:34:59 -9.006111 1.132713 BFGS: 2 15:34:59 -9.026282 0.507083 BFGS: 3 15:34:59 -9.035043 0.431227 BFGS: 4 15:34:59 -9.071576 0.559130 BFGS: 5 15:34:59 -9.105247 0.750502 BFGS: 6 15:34:59 -9.137414 0.831425 BFGS: 7 15:34:59 -9.168082 0.841839 BFGS: 8 15:34:59 -9.196976 0.805769 BFGS: 9 15:34:59 -9.223829 0.740084 BFGS: 10 15:34:59 -9.248492 0.657130 BFGS: 11 15:34:59 -9.270943 0.565745 BFGS: 12 15:34:59 -9.291260 0.472029 BFGS: 13 15:34:59 -9.309582 0.380059 BFGS: 14 15:34:59 -9.326075 0.292486 BFGS: 15 15:34:59 -9.340915 0.210949 BFGS: 16 15:34:59 -9.354271 0.136378 BFGS: 17 15:34:59 -9.366301 0.121738 BFGS: 18 15:34:59 -9.377147 0.124996 BFGS: 19 15:34:59 -9.386938 0.126763 BFGS: 20 15:34:59 -9.395786 0.127166 BFGS: 21 15:34:59 -9.403791 0.126348 BFGS: 22 15:34:59 -9.411039 0.156490 BFGS: 23 15:34:59 -9.417608 0.181930 BFGS: 24 15:34:59 -9.423564 0.201928 BFGS: 25 15:34:59 -9.428967 0.217038 BFGS: 26 15:34:59 -9.433868 0.227818 BFGS: 27 15:34:59 -9.438315 0.234822 BFGS: 28 15:34:59 -9.442348 0.238583 BFGS: 29 15:34:59 -9.446005 0.239604 BFGS: 30 15:34:59 -9.449320 0.238354 BFGS: 31 15:34:59 -9.452323 0.235256 BFGS: 32 15:34:59 -9.455042 0.230686 BFGS: 33 15:34:59 -9.457503 0.224972 BFGS: 34 15:34:59 -9.459729 0.218393 BFGS: 35 15:34:59 -9.461741 0.211183 BFGS: 36 15:34:59 -9.463558 0.203536 BFGS: 37 15:34:59 -9.465200 0.195607 BFGS: 38 15:34:59 -9.466682 0.187522 BFGS: 39 15:34:59 -9.468019 0.179380 BFGS: 40 15:34:59 -9.469224 0.171258 BFGS: 41 15:34:59 -9.470311 0.163218 BFGS: 42 15:34:59 -9.471291 0.155305 BFGS: 43 15:34:59 -9.472173 0.147557 BFGS: 44 15:34:59 -9.472968 0.140001 BFGS: 45 15:34:59 -9.473684 0.132658 BFGS: 46 15:34:59 -9.474327 0.125543 BFGS: 47 15:34:59 -9.474907 0.118669 BFGS: 48 15:34:59 -9.475428 0.112043 BFGS: 49 15:34:59 -9.475897 0.105669 BFGS: 50 15:34:59 -9.476318 0.099550 BFGS: 51 15:34:59 -9.476697 0.093687 BFGS: 52 15:34:59 -9.477037 0.088079 BFGS: 53 15:34:59 -9.477343 0.082723 BFGS: 54 15:34:59 -9.477617 0.077616 BFGS: 55 15:34:59 -9.477864 0.072754 BFGS: 56 15:34:59 -9.478085 0.068130 BFGS: 57 15:34:59 -9.478288 0.063242 BFGS: 58 15:34:59 -9.478607 0.068955 BFGS: 59 15:34:59 -9.479426 0.013303 BFGS: 60 15:34:59 -9.479947 0.108883 BFGS: 61 15:34:59 -9.479972 0.078348 BFGS: 62 15:34:59 -9.480000 0.000205 BFGS: 63 15:34:59 -9.480000 0.000000 BFGS: 64 15:34:59 -9.480000 0.000000 Minimization converged after 64 steps. Maximum force component: 1.1295203747727057e-12 eV/Angstrom Maximum stress component: 1.178339678894906e-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([[4.721485002834993, 4.441575754796683e-17, -1.0571345279886615e-35], [-2.3607425014174965, 4.088925956042345, -1.730878377636903e-35], [6.584149428827288e-36, -1.7029647170105177e-35, 7.358408394320306]]) forces = [[ 1.01067113e-48 -2.61406169e-48 1.12952037e-12] [ 8.82262358e-45 -1.91254928e-45 1.12952037e-12] [-8.82262358e-45 1.91254928e-45 -1.12952037e-12] [-1.01067113e-48 2.61406169e-48 -1.12952037e-12]] stress = [ 1.61964224e-45 1.61964224e-45 1.17833968e-14 3.87869073e-46 2.68090624e-47 -2.59648191e-61] energy per atom = -2.369999996165793 =============================================== 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