element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 17:31:05 -60.401512 2.074788 BFGS: 1 17:31:05 -60.571681 2.002430 BFGS: 2 17:31:05 -60.800960 1.872539 BFGS: 3 17:31:05 -60.994657 1.741299 BFGS: 4 17:31:05 -61.169017 1.701404 BFGS: 5 17:31:05 -61.332468 1.861101 BFGS: 6 17:31:05 -61.490226 1.964080 BFGS: 7 17:31:05 -61.646632 2.019670 BFGS: 8 17:31:05 -61.802978 2.038592 BFGS: 9 17:31:05 -61.959212 2.029662 BFGS: 10 17:31:05 -62.114721 1.999856 BFGS: 11 17:31:05 -62.268695 1.954618 BFGS: 12 17:31:05 -62.420306 1.898141 BFGS: 13 17:31:05 -62.568789 1.833602 BFGS: 14 17:31:05 -62.713478 1.763357 BFGS: 15 17:31:05 -62.853808 1.689119 BFGS: 16 17:31:05 -62.989301 1.612148 BFGS: 17 17:31:05 -63.119556 1.533502 BFGS: 18 17:31:05 -63.244238 1.454068 BFGS: 19 17:31:05 -63.363068 1.374605 BFGS: 20 17:31:05 -63.475824 1.295799 BFGS: 21 17:31:05 -63.582339 1.218308 BFGS: 22 17:31:05 -63.682505 1.142792 BFGS: 23 17:31:05 -63.776279 1.069939 BFGS: 24 17:31:05 -63.863692 1.000486 BFGS: 25 17:31:05 -63.944858 0.935233 BFGS: 26 17:31:05 -64.019416 0.875517 BFGS: 27 17:31:05 -64.086533 0.823137 BFGS: 28 17:31:05 -64.147061 0.778482 BFGS: 29 17:31:05 -64.201897 0.741848 BFGS: 30 17:31:05 -64.251960 0.713447 BFGS: 31 17:31:05 -64.298176 0.693383 BFGS: 32 17:31:05 -64.341453 0.681621 BFGS: 33 17:31:05 -64.382654 0.677970 BFGS: 34 17:31:05 -64.422577 0.682066 BFGS: 35 17:31:05 -64.461928 0.693356 BFGS: 36 17:31:05 -64.501313 0.711100 BFGS: 37 17:31:05 -64.541180 0.734345 BFGS: 38 17:31:05 -64.582106 0.761758 BFGS: 39 17:31:05 -64.624606 0.791933 BFGS: 40 17:31:05 -64.669087 0.823578 BFGS: 41 17:31:05 -64.715755 0.855437 BFGS: 42 17:31:05 -64.764610 0.886265 BFGS: 43 17:31:05 -64.815455 0.914829 BFGS: 44 17:31:05 -64.867906 0.939923 BFGS: 45 17:31:05 -64.921409 0.960395 BFGS: 46 17:31:05 -64.975267 0.975150 BFGS: 47 17:31:05 -65.028811 0.983225 BFGS: 48 17:31:05 -65.081545 0.983681 BFGS: 49 17:31:05 -65.132966 0.975842 BFGS: 50 17:31:05 -65.182613 0.959317 BFGS: 51 17:31:05 -65.230106 0.934019 BFGS: 52 17:31:05 -65.275195 0.900183 BFGS: 53 17:31:05 -65.317800 0.858375 BFGS: 54 17:31:05 -65.358052 0.852926 BFGS: 55 17:31:05 -65.396308 0.859593 BFGS: 56 17:31:05 -65.433150 0.864955 BFGS: 57 17:31:06 -65.469345 0.868948 BFGS: 58 17:31:06 -65.505763 0.871477 BFGS: 59 17:31:06 -65.543267 0.872411 BFGS: 60 17:31:06 -65.582599 0.871569 BFGS: 61 17:31:06 -65.624294 0.868717 BFGS: 62 17:31:06 -65.668633 0.863559 BFGS: 63 17:31:06 -65.715654 0.855731 BFGS: 64 17:31:06 -65.764732 0.844915 BFGS: 65 17:31:06 -65.809709 0.832496 BFGS: 66 17:31:06 -65.851872 0.818549 BFGS: 67 17:31:06 -65.891955 0.803113 BFGS: 68 17:31:06 -65.930389 0.786199 BFGS: 69 17:31:06 -65.967438 0.767805 BFGS: 70 17:31:06 -66.003264 0.747915 BFGS: 71 17:31:06 -66.037966 0.726507 BFGS: 72 17:31:06 -66.071604 0.703554 BFGS: 73 17:31:06 -66.104214 0.679025 BFGS: 74 17:31:06 -66.135811 0.652887 BFGS: 75 17:31:06 -66.166404 0.625109 BFGS: 76 17:31:06 -66.195995 0.595657 BFGS: 77 17:31:06 -66.224582 0.564500 BFGS: 78 17:31:06 -66.252165 0.541134 BFGS: 79 17:31:06 -66.278742 0.538879 BFGS: 80 17:31:06 -66.304319 0.534356 BFGS: 81 17:31:06 -66.328900 0.527475 BFGS: 82 17:31:06 -66.352496 0.518049 BFGS: 83 17:31:06 -66.375117 0.505763 BFGS: 84 17:31:06 -66.396775 0.490144 BFGS: 85 17:31:06 -66.417472 0.470506 BFGS: 86 17:31:06 -66.437196 0.445867 BFGS: 87 17:31:06 -66.455905 0.414802 BFGS: 88 17:31:06 -66.473503 0.375178 BFGS: 89 17:31:06 -66.489797 0.323536 BFGS: 90 17:31:06 -66.504405 0.253366 BFGS: 91 17:31:06 -66.516432 0.147659 BFGS: 92 17:31:06 -66.521899 0.099426 BFGS: 93 17:31:06 -66.524598 0.091263 BFGS: 94 17:31:06 -66.526999 0.072595 BFGS: 95 17:31:06 -66.527368 0.064849 BFGS: 96 17:31:06 -66.527563 0.058756 BFGS: 97 17:31:06 -66.527897 0.046290 BFGS: 98 17:31:06 -66.528307 0.027766 BFGS: 99 17:31:06 -66.528604 0.024749 BFGS: 100 17:31:06 -66.528731 0.020031 BFGS: 101 17:31:06 -66.528788 0.014957 BFGS: 102 17:31:06 -66.528829 0.007102 BFGS: 103 17:31:06 -66.528847 0.002620 BFGS: 104 17:31:06 -66.528850 0.001066 BFGS: 105 17:31:06 -66.528850 0.000228 BFGS: 106 17:31:06 -66.528850 0.000130 BFGS: 107 17:31:06 -66.528850 0.000040 BFGS: 108 17:31:06 -66.528850 0.000008 BFGS: 109 17:31:06 -66.528850 0.000001 BFGS: 110 17:31:06 -66.528850 0.000000 BFGS: 111 17:31:06 -66.528850 0.000000 Minimization converged after 111 steps. Maximum force component: 1.3880286391294329e-09 eV/Angstrom Maximum stress component: 1.5660058661795773e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.44257945e-36 2.77885534e-01 1.12640213e-34] [1.02189948e-37 7.22114466e-01 1.95243037e-33] [0.00000000e+00 7.77885534e-01 5.00000000e-01] [0.00000000e+00 2.22114466e-01 5.00000000e-01] [5.00000000e-01 2.77885534e-01 5.00000000e-01] [5.00000000e-01 7.22114466e-01 5.00000000e-01] [5.00000000e-01 7.77885534e-01 6.45803890e-33] [5.00000000e-01 2.22114466e-01 7.88481494e-34] [2.08729004e-01 1.00000000e+00 0.00000000e+00] [7.91270996e-01 1.00000000e+00 3.37936187e-36] [2.08729004e-01 5.00000000e-01 5.00000000e-01] [7.91270996e-01 5.00000000e-01 5.00000000e-01] [7.08729004e-01 1.00000000e+00 5.00000000e-01] [2.91270996e-01 1.00000000e+00 5.00000000e-01] [7.08729004e-01 5.00000000e-01 1.95243037e-33] [2.91270996e-01 5.00000000e-01 1.95243037e-33]] cellpar = Cell([[6.442290000813932, 1.326610676266972e-54, -4.781869733175961e-38], [-1.749921163520865e-53, 7.917200151875252, -6.03381709502269e-18], [2.5855350226911243e-38, -4.3424568788109515e-18, 5.129420175453879]]) forces = [[-3.06792887e-63 1.38802864e-09 -1.05783746e-27] [ 3.06792887e-63 -1.38802864e-09 1.05783746e-27] [-3.06792887e-63 1.38802864e-09 -1.05783746e-27] [ 3.06792887e-63 -1.38802864e-09 1.05783746e-27] [-3.06792887e-63 1.38802864e-09 -1.05783746e-27] [ 3.06792887e-63 -1.38802864e-09 1.05783746e-27] [-3.06792887e-63 1.38802864e-09 -1.05783746e-27] [ 3.06792887e-63 -1.38802864e-09 1.05783746e-27] [ 7.59226583e-10 -1.33812284e-49 1.58062463e-31] [-7.59226583e-10 1.60574741e-49 -1.89674955e-31] [ 7.59226583e-10 -1.07049827e-49 1.26449970e-31] [-7.59226583e-10 1.07049827e-49 -1.26449970e-31] [ 7.59226583e-10 -5.35249135e-50 6.32249850e-32] [-7.59226583e-10 5.35249135e-50 -6.32249850e-32] [ 7.59226583e-10 -5.35249135e-50 6.32249850e-32] [-7.59226583e-10 5.35249135e-50 -6.32249850e-32]] stress = [-1.56600587e-10 -2.36427242e-11 -1.12830394e-10 -1.35174321e-26 -1.49201059e-33 7.93166551e-50] energy per atom = -4.158053129632563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0