element(s): ['O'] 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: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 10:57:06 11.713700 7.242874 BFGS: 1 10:57:06 10.870765 7.234460 BFGS: 2 10:57:06 10.179820 7.105092 BFGS: 3 10:57:06 9.476468 6.959166 BFGS: 4 10:57:07 8.786385 6.805164 BFGS: 5 10:57:07 8.111886 6.644995 BFGS: 6 10:57:07 7.453552 6.480024 BFGS: 7 10:57:07 6.811790 6.311465 BFGS: 8 10:57:07 6.186896 6.140401 BFGS: 9 10:57:07 5.579071 5.967793 BFGS: 10 10:57:07 4.988427 5.794493 BFGS: 11 10:57:07 4.414998 5.621248 BFGS: 12 10:57:07 3.858748 5.448712 BFGS: 13 10:57:07 3.319582 5.277456 BFGS: 14 10:57:08 2.797348 5.107971 BFGS: 15 10:57:08 2.291849 4.940681 BFGS: 16 10:57:08 1.802848 4.775944 BFGS: 17 10:57:08 1.330074 4.614064 BFGS: 18 10:57:08 0.873226 4.455295 BFGS: 19 10:57:08 0.431982 4.299843 BFGS: 20 10:57:08 0.005999 4.147874 BFGS: 21 10:57:08 -0.405083 3.999520 BFGS: 22 10:57:08 -0.801631 3.854880 BFGS: 23 10:57:08 -1.184026 3.714023 BFGS: 24 10:57:09 -1.552650 3.576996 BFGS: 25 10:57:09 -1.907891 3.443824 BFGS: 26 10:57:09 -2.250137 3.314510 BFGS: 27 10:57:09 -2.579775 3.189045 BFGS: 28 10:57:09 -2.897190 3.067402 BFGS: 29 10:57:09 -3.202762 2.949545 BFGS: 30 10:57:09 -3.496868 2.835427 BFGS: 31 10:57:09 -3.779877 2.724991 BFGS: 32 10:57:09 -4.052152 2.618176 BFGS: 33 10:57:09 -4.314049 2.514913 BFGS: 34 10:57:09 -4.565915 2.415128 BFGS: 35 10:57:10 -4.808089 2.318746 BFGS: 36 10:57:10 -5.040901 2.225687 BFGS: 37 10:57:10 -5.264672 2.135871 BFGS: 38 10:57:10 -5.479700 2.048467 BFGS: 39 10:57:10 -5.685858 1.957190 BFGS: 40 10:57:10 -5.883044 1.878880 BFGS: 41 10:57:10 -6.073632 1.808430 BFGS: 42 10:57:10 -6.256691 1.733508 BFGS: 43 10:57:10 -6.432570 1.661365 BFGS: 44 10:57:10 -6.601418 1.591898 BFGS: 45 10:57:10 -6.763477 1.525024 BFGS: 46 10:57:10 -6.918993 1.460665 BFGS: 47 10:57:11 -7.068200 1.398743 BFGS: 48 10:57:11 -7.211330 1.339181 BFGS: 49 10:57:11 -7.348603 1.281904 BFGS: 50 10:57:11 -7.480233 1.226839 BFGS: 51 10:57:11 -7.606430 1.173915 BFGS: 52 10:57:11 -7.727393 1.123059 BFGS: 53 10:57:11 -7.843316 1.074205 BFGS: 54 10:57:11 -7.954389 1.027284 BFGS: 55 10:57:11 -8.060793 0.982231 BFGS: 56 10:57:11 -8.162703 0.938981 BFGS: 57 10:57:11 -8.260291 0.897474 BFGS: 58 10:57:11 -8.353720 0.857647 BFGS: 59 10:57:12 -8.443150 0.819441 BFGS: 60 10:57:12 -8.528735 0.782800 BFGS: 61 10:57:12 -8.610624 0.747666 BFGS: 62 10:57:12 -8.688960 0.713986 BFGS: 63 10:57:12 -8.763884 0.681706 BFGS: 64 10:57:12 -8.835528 0.650776 BFGS: 65 10:57:12 -8.904024 0.621144 BFGS: 66 10:57:12 -8.969496 0.592764 BFGS: 67 10:57:12 -9.032065 0.565586 BFGS: 68 10:57:12 -9.091848 0.539567 BFGS: 69 10:57:13 -9.148958 0.514661 BFGS: 70 10:57:13 -9.203504 0.490825 BFGS: 71 10:57:13 -9.255591 0.468020 BFGS: 72 10:57:13 -9.305319 0.446204 BFGS: 73 10:57:13 -9.352787 0.425340 BFGS: 74 10:57:13 -9.398088 0.405390 BFGS: 75 10:57:13 -9.441312 0.386319 BFGS: 76 10:57:13 -9.482548 0.368091 BFGS: 77 10:57:13 -9.521879 0.350672 BFGS: 78 10:57:13 -9.559386 0.334029 BFGS: 79 10:57:13 -9.595147 0.318131 BFGS: 80 10:57:14 -9.629236 0.302945 BFGS: 81 10:57:14 -9.661725 0.288444 BFGS: 82 10:57:14 -9.692683 0.274597 BFGS: 83 10:57:14 -9.722177 0.261378 BFGS: 84 10:57:14 -9.750271 0.248759 BFGS: 85 10:57:14 -9.777025 0.236715 BFGS: 86 10:57:14 -9.802499 0.225222 BFGS: 87 10:57:14 -9.826752 0.214663 BFGS: 88 10:57:14 -9.851522 0.257083 BFGS: 89 10:57:14 -9.887347 0.428305 BFGS: 90 10:57:14 -9.929293 0.167797 BFGS: 91 10:57:15 -9.942592 0.161412 BFGS: 92 10:57:15 -9.961424 0.226606 BFGS: 93 10:57:15 -10.019285 1.086473 BFGS: 94 10:57:15 -10.192620 1.976612 BFGS: 95 10:57:15 -10.254626 0.103720 BFGS: 96 10:57:15 -10.254787 0.103552 BFGS: 97 10:57:15 -10.259813 0.100650 BFGS: 98 10:57:15 -10.264271 0.104141 BFGS: 99 10:57:15 -10.268198 0.108200 BFGS: 100 10:57:15 -10.271640 0.128958 BFGS: 101 10:57:16 -10.274627 0.160056 BFGS: 102 10:57:16 -10.262897 0.819543 BFGS: 103 10:57:16 -10.274970 0.049552 BFGS: 104 10:57:16 -10.275081 0.030981 BFGS: 105 10:57:16 -10.275180 0.028705 BFGS: 106 10:57:16 -10.275210 0.013295 BFGS: 107 10:57:16 -10.275215 0.006899 BFGS: 108 10:57:16 -10.275222 0.010448 BFGS: 109 10:57:16 -10.275232 0.026135 BFGS: 110 10:57:16 -10.275269 0.062466 BFGS: 111 10:57:16 -10.275356 0.117504 BFGS: 112 10:57:17 -10.275597 0.215451 BFGS: 113 10:57:17 -10.212319 1.977721 BFGS: 114 10:57:17 -10.275742 0.157421 BFGS: 115 10:57:17 -10.275815 0.112281 BFGS: 116 10:57:17 -10.275902 0.007513 BFGS: 117 10:57:17 -10.275905 0.007169 BFGS: 118 10:57:17 -10.275917 0.014075 BFGS: 119 10:57:17 -10.275939 0.022272 BFGS: 120 10:57:17 -10.276001 0.035538 BFGS: 121 10:57:17 -10.268544 0.971870 BFGS: 122 10:57:18 -10.276030 0.025147 BFGS: 123 10:57:18 -10.276048 0.019511 BFGS: 124 10:57:18 -10.276078 0.007909 BFGS: 125 10:57:18 -10.276081 0.007452 BFGS: 126 10:57:18 -10.276088 0.006945 BFGS: 127 10:57:18 -10.276116 0.009358 BFGS: 128 10:57:18 -10.276180 0.018733 BFGS: 129 10:57:18 -10.232875 1.833336 BFGS: 130 10:57:18 -10.276203 0.014214 BFGS: 131 10:57:18 -10.276217 0.010654 BFGS: 132 10:57:19 -10.276236 0.007642 BFGS: 133 10:57:19 -10.276237 0.007375 BFGS: 134 10:57:19 -10.276243 0.006889 BFGS: 135 10:57:19 -10.276174 0.109900 BFGS: 136 10:57:19 -10.276244 0.007000 BFGS: 137 10:57:19 -10.276246 0.007060 BFGS: 138 10:57:19 -10.273757 0.586992 BFGS: 139 10:57:19 -10.276247 0.007128 BFGS: 140 10:57:19 -10.276247 0.007172 BFGS: 141 10:57:19 -10.275020 0.420519 BFGS: 142 10:57:20 -10.276248 0.007205 BFGS: 143 10:57:20 -10.276249 0.007229 BFGS: 144 10:57:20 -10.263128 1.211776 BFGS: 145 10:57:20 -10.276250 0.007240 BFGS: 146 10:57:20 -10.276251 0.007248 BFGS: 147 10:57:20 -10.113910 1.777117 BFGS: 148 10:57:20 -10.276254 0.007259 BFGS: 149 10:57:20 -10.276255 0.006184 BFGS: 150 10:57:20 -10.276255 0.007255 BFGS: 151 10:57:20 -10.276256 0.000818 BFGS: 152 10:57:21 -10.276256 0.000248 BFGS: 153 10:57:21 -10.276256 0.000191 BFGS: 154 10:57:21 -10.276256 0.000002 BFGS: 155 10:57:21 -10.276256 0.000000 BFGS: 156 10:57:21 -10.276256 0.000000 Minimization converged after 156 steps. Maximum force component: 1.4183515776797137e-10 eV/Angstrom Maximum stress component: 1.5113162200096173e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.69623437] [0.66666666 0.33333334 0.19623437] [0.66666666 0.33333334 0.30376563] [0.33333333 0.66666667 0.80376563]] cellpar = Cell([[5.499972029983154, 2.297225656094821e-16, 6.28954608235864e-36], [-2.749986014991577, 4.763115498069284, 9.011551118409057e-36], [1.22906081409535e-35, 1.9701493513917494e-34, 11.191980207978713]]) forces = [[-5.64936577e-32 1.95699771e-32 -1.41835158e-10] [ 3.38961946e-32 -2.49534029e-45 -1.41835158e-10] [ 1.12987315e-32 -1.95699771e-32 1.41835158e-10] [-5.08442920e-32 2.93549657e-32 1.41835158e-10]] stress = [-1.51131622e-11 -1.51131622e-11 -1.81405317e-12 -7.70728039e-35 -1.92145986e-47 -2.31297325e-27] energy per atom = -2.5690639026576707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0