element(s): ['Na'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.463', '1.4525207'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.463, 0, 0], [-2.2315, 3.8650713770899, 0], [0, 0, 6.4826]] ========================================= Step Time Energy fmax BFGS: 0 15:20:23 -2.437868 1.2232 BFGS: 1 15:20:23 -2.483625 1.1816 BFGS: 2 15:20:23 -2.605195 1.0723 BFGS: 3 15:20:23 -2.713959 0.9686 BFGS: 4 15:20:23 -2.811510 0.8823 BFGS: 5 15:20:23 -2.900394 0.8202 BFGS: 6 15:20:23 -2.980731 0.7345 BFGS: 7 15:20:23 -3.052325 0.6762 BFGS: 8 15:20:23 -3.117534 0.6216 BFGS: 9 15:20:23 -3.175828 0.5628 BFGS: 10 15:20:23 -3.226879 0.5009 BFGS: 11 15:20:23 -3.270496 0.4383 BFGS: 12 15:20:23 -3.307336 0.3806 BFGS: 13 15:20:23 -3.338023 0.3271 BFGS: 14 15:20:23 -3.363329 0.2884 BFGS: 15 15:20:23 -3.383663 0.2500 BFGS: 16 15:20:23 -3.399281 0.2186 BFGS: 17 15:20:23 -3.411118 0.1778 BFGS: 18 15:20:23 -3.418709 0.1404 BFGS: 19 15:20:23 -3.423635 0.1214 BFGS: 20 15:20:23 -3.426775 0.1006 BFGS: 21 15:20:23 -3.427408 0.0824 BFGS: 22 15:20:23 -3.427718 0.0809 BFGS: 23 15:20:23 -3.432387 0.0808 BFGS: 24 15:20:23 -3.437627 0.0882 BFGS: 25 15:20:23 -3.443281 0.0943 BFGS: 26 15:20:23 -3.449229 0.0996 BFGS: 27 15:20:23 -3.455336 0.1046 BFGS: 28 15:20:23 -3.461703 0.1092 BFGS: 29 15:20:23 -3.468702 0.1262 BFGS: 30 15:20:23 -3.477500 0.1279 BFGS: 31 15:20:23 -3.486700 0.1299 BFGS: 32 15:20:23 -3.496293 0.1316 BFGS: 33 15:20:23 -3.506652 0.1321 BFGS: 34 15:20:23 -3.517422 0.1444 BFGS: 35 15:20:23 -3.529777 0.1440 BFGS: 36 15:20:23 -3.542277 0.1434 BFGS: 37 15:20:23 -3.554896 0.1427 BFGS: 38 15:20:23 -3.568114 0.1491 BFGS: 39 15:20:23 -3.582099 0.1475 BFGS: 40 15:20:23 -3.596059 0.1458 BFGS: 41 15:20:23 -3.610081 0.1517 BFGS: 42 15:20:23 -3.624998 0.1492 BFGS: 43 15:20:23 -3.639675 0.1467 BFGS: 44 15:20:23 -3.654087 0.1442 BFGS: 45 15:20:23 -3.668465 0.1452 BFGS: 46 15:20:23 -3.682851 0.1551 BFGS: 47 15:20:23 -3.699531 0.1506 BFGS: 48 15:20:23 -3.715626 0.1539 BFGS: 49 15:20:23 -3.731241 0.1564 BFGS: 50 15:20:23 -3.746414 0.1582 BFGS: 51 15:20:23 -3.761157 0.1593 BFGS: 52 15:20:23 -3.775585 0.1584 BFGS: 53 15:20:23 -3.790053 0.1588 BFGS: 54 15:20:23 -3.804038 0.1578 BFGS: 55 15:20:23 -3.819245 0.1664 BFGS: 56 15:20:23 -3.834006 0.1642 BFGS: 57 15:20:23 -3.848344 0.1631 BFGS: 58 15:20:23 -3.861985 0.1614 BFGS: 59 15:20:23 -3.874899 0.1591 BFGS: 60 15:20:23 -3.887057 0.1562 BFGS: 61 15:20:23 -3.898438 0.1527 BFGS: 62 15:20:23 -3.909348 0.1572 BFGS: 63 15:20:23 -3.919510 0.1520 BFGS: 64 15:20:23 -3.929121 0.1463 BFGS: 65 15:20:23 -3.938073 0.1403 BFGS: 66 15:20:23 -3.946188 0.1339 BFGS: 67 15:20:23 -3.953565 0.1254 BFGS: 68 15:20:23 -3.960341 0.1301 BFGS: 69 15:20:23 -3.966629 0.1219 BFGS: 70 15:20:23 -3.972167 0.1132 BFGS: 71 15:20:23 -3.976995 0.1041 BFGS: 72 15:20:23 -3.981525 0.0938 BFGS: 73 15:20:23 -3.985781 0.0844 BFGS: 74 15:20:23 -3.989311 0.0751 BFGS: 75 15:20:23 -3.992135 0.0654 BFGS: 76 15:20:23 -3.994327 0.0554 BFGS: 77 15:20:23 -3.995985 0.0494 BFGS: 78 15:20:23 -3.997409 0.0578 BFGS: 79 15:20:23 -3.998679 0.0616 BFGS: 80 15:20:23 -3.999664 0.0617 BFGS: 81 15:20:23 -4.000564 0.0555 BFGS: 82 15:20:23 -4.001480 0.0402 BFGS: 83 15:20:23 -4.002280 0.0174 BFGS: 84 15:20:23 -4.002606 0.0043 BFGS: 85 15:20:23 -4.002656 0.0011 BFGS: 86 15:20:23 -4.002658 0.0002 BFGS: 87 15:20:23 -4.002658 0.0000 BFGS: 88 15:20:23 -4.002658 0.0000 BFGS: 89 15:20:23 -4.002658 0.0000 Minimization converged after 89 steps. Maximum force component: 3.314563891105256e-32 eV/Angstrom Maximum stress component: 3.3239592815950016e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.19233981e-52 1.17874125e-51 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.9273795451939093, -1.952916505928379e-17, 1.0562977508154506e-36], [-1.9636897725969547, 3.40121045644129, 7.087493776003858e-36], [-4.991559879917437e-36, -1.5470550294482643e-35, 12.907649759399096]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.28178595e-68 3.97269281e-68 -3.31456389e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.06569177e-11 -7.06569177e-11 -3.32395928e-10 4.67938233e-35 8.10492795e-35 -2.46953843e-26] energy per atom = -1.0006645593839227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0