element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 02:39:22 -437.089074 0.3276 BFGS: 1 02:42:01 -437.156936 0.2715 BFGS: 2 02:44:55 -437.358339 0.1478 BFGS: 3 02:47:08 -437.373017 0.1336 BFGS: 4 02:49:08 -437.467478 0.1652 BFGS: 5 02:51:38 -437.487289 0.1578 BFGS: 6 02:54:08 -437.598403 0.0785 BFGS: 7 02:56:14 -437.599661 0.0744 BFGS: 8 02:58:31 -437.600713 0.0714 BFGS: 9 03:00:59 -437.602167 0.0675 BFGS: 10 03:03:18 -437.603245 0.0651 BFGS: 11 03:05:37 -437.604240 0.0634 BFGS: 12 03:07:54 -437.605474 0.0610 BFGS: 13 03:10:32 -437.607220 0.0565 BFGS: 14 03:13:46 -437.609191 0.0498 BFGS: 15 03:16:11 -437.611078 0.0452 BFGS: 16 03:18:50 -437.613083 0.0484 BFGS: 17 03:21:25 -437.615921 0.0484 BFGS: 18 03:24:01 -437.619643 0.0373 BFGS: 19 03:26:37 -437.622497 0.0252 BFGS: 20 03:29:33 -437.623367 0.0073 BFGS: 21 03:32:14 -437.623449 0.0011 BFGS: 22 03:34:57 -437.623451 0.0005 BFGS: 23 03:37:32 -437.623451 0.0005 BFGS: 24 03:40:06 -437.623451 0.0003 BFGS: 25 03:43:14 -437.623451 0.0001 BFGS: 26 03:45:36 -437.623451 0.0000 BFGS: 27 03:48:24 -437.623451 0.0000 BFGS: 28 03:51:05 -437.623451 0.0000 BFGS: 29 03:53:53 -437.623451 0.0000 Minimization converged after 29 steps. Maximum force component: 9.673745174732007e-09 eV/Angstrom Maximum stress component: 3.5206700188359544e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.05288803e-33 2.05432527e-33 2.05432527e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08463829e-01 1.08463829e-01 1.08463829e-01] [8.91536171e-01 8.91536171e-01 1.08463829e-01] [8.91536171e-01 1.08463829e-01 8.91536171e-01] [1.08463829e-01 8.91536171e-01 8.91536171e-01] [6.08463829e-01 6.08463829e-01 6.08463829e-01] [3.91536171e-01 3.91536171e-01 6.08463829e-01] [3.91536171e-01 6.08463829e-01 3.91536171e-01] [6.08463829e-01 3.91536171e-01 3.91536171e-01] [6.86642996e-02 6.86642996e-02 2.89970132e-01] [9.31335700e-01 9.31335700e-01 2.89970132e-01] [9.31335700e-01 6.86642996e-02 7.10029868e-01] [6.86642996e-02 9.31335700e-01 7.10029868e-01] [2.89970132e-01 6.86642996e-02 6.86642996e-02] [2.89970132e-01 9.31335700e-01 9.31335700e-01] [7.10029868e-01 9.31335700e-01 6.86642996e-02] [7.10029868e-01 6.86642996e-02 9.31335700e-01] [6.86642996e-02 2.89970132e-01 6.86642996e-02] [9.31335700e-01 2.89970132e-01 9.31335700e-01] [6.86642996e-02 7.10029868e-01 9.31335700e-01] [9.31335700e-01 7.10029868e-01 6.86642996e-02] [5.68664300e-01 5.68664300e-01 7.89970132e-01] [4.31335700e-01 4.31335700e-01 7.89970132e-01] [4.31335700e-01 5.68664300e-01 2.10029868e-01] [5.68664300e-01 4.31335700e-01 2.10029868e-01] [7.89970132e-01 5.68664300e-01 5.68664300e-01] [7.89970132e-01 4.31335700e-01 4.31335700e-01] [2.10029868e-01 4.31335700e-01 5.68664300e-01] [2.10029868e-01 5.68664300e-01 4.31335700e-01] [5.68664300e-01 7.89970132e-01 5.68664300e-01] [4.31335700e-01 7.89970132e-01 4.31335700e-01] [5.68664300e-01 2.10029868e-01 4.31335700e-01] [4.31335700e-01 2.10029868e-01 5.68664300e-01] [5.14709930e-01 8.68309460e-01 7.35155621e-01] [4.85290070e-01 1.31690540e-01 7.35155621e-01] [4.85290070e-01 8.68309460e-01 2.64844379e-01] [5.14709930e-01 1.31690540e-01 2.64844379e-01] [7.35155621e-01 5.14709930e-01 8.68309460e-01] [7.35155621e-01 4.85290070e-01 1.31690540e-01] [2.64844379e-01 4.85290070e-01 8.68309460e-01] [2.64844379e-01 5.14709930e-01 1.31690540e-01] [8.68309460e-01 7.35155621e-01 5.14709930e-01] [1.31690540e-01 7.35155621e-01 4.85290070e-01] [8.68309460e-01 2.64844379e-01 4.85290070e-01] [1.31690540e-01 2.64844379e-01 5.14709930e-01] [8.68309460e-01 5.14709930e-01 7.35155621e-01] [1.31690540e-01 4.85290070e-01 7.35155621e-01] [8.68309460e-01 4.85290070e-01 2.64844379e-01] [1.31690540e-01 5.14709930e-01 2.64844379e-01] [5.14709930e-01 7.35155621e-01 8.68309460e-01] [4.85290070e-01 7.35155621e-01 1.31690540e-01] [4.85290070e-01 2.64844379e-01 8.68309460e-01] [5.14709930e-01 2.64844379e-01 1.31690540e-01] [7.35155621e-01 8.68309460e-01 5.14709930e-01] [7.35155621e-01 1.31690540e-01 4.85290070e-01] [2.64844379e-01 8.68309460e-01 4.85290070e-01] [2.64844379e-01 1.31690540e-01 5.14709930e-01] [1.47099297e-02 3.68309460e-01 2.35155621e-01] [9.85290070e-01 6.31690540e-01 2.35155621e-01] [9.85290070e-01 3.68309460e-01 7.64844379e-01] [1.47099297e-02 6.31690540e-01 7.64844379e-01] [2.35155621e-01 1.47099297e-02 3.68309460e-01] [2.35155621e-01 9.85290070e-01 6.31690540e-01] [7.64844379e-01 9.85290070e-01 3.68309460e-01] [7.64844379e-01 1.47099297e-02 6.31690540e-01] [3.68309460e-01 2.35155621e-01 1.47099297e-02] [6.31690540e-01 2.35155621e-01 9.85290070e-01] [3.68309460e-01 7.64844379e-01 9.85290070e-01] [6.31690540e-01 7.64844379e-01 1.47099297e-02] [3.68309460e-01 1.47099297e-02 2.35155621e-01] [6.31690540e-01 9.85290070e-01 2.35155621e-01] [3.68309460e-01 9.85290070e-01 7.64844379e-01] [6.31690540e-01 1.47099297e-02 7.64844379e-01] [1.47099297e-02 2.35155621e-01 3.68309460e-01] [9.85290070e-01 2.35155621e-01 6.31690540e-01] [9.85290070e-01 7.64844379e-01 3.68309460e-01] [1.47099297e-02 7.64844379e-01 6.31690540e-01] [2.35155621e-01 3.68309460e-01 1.47099297e-02] [2.35155621e-01 6.31690540e-01 9.85290070e-01] [7.64844379e-01 3.68309460e-01 9.85290070e-01] [7.64844379e-01 6.31690540e-01 1.47099297e-02]] cellpar = Cell([[12.449644477636308, 3.356787682687925e-32, 2.8238355166012064e-32], [-7.889343434937337e-32, 12.449644477636308, 4.291519699323375e-19], [-1.6137418764760897e-32, 4.2915196993256875e-19, 12.449644477636308]]) forces = [[ 2.04604954e-31 1.02302477e-31 1.02302477e-31] [ 4.09209909e-31 1.58691193e-50 4.60361147e-31] [-3.58167019e-10 -3.58167019e-10 -3.58167019e-10] [ 3.58167019e-10 3.58167019e-10 -3.58167019e-10] [ 3.58167019e-10 -3.58167019e-10 3.58167019e-10] [-3.58167019e-10 3.58167019e-10 3.58167019e-10] [-3.58167019e-10 -3.58167019e-10 -3.58167019e-10] [ 3.58167019e-10 3.58167019e-10 -3.58167019e-10] [ 3.58167019e-10 -3.58167019e-10 3.58167019e-10] [-3.58167019e-10 3.58167019e-10 3.58167019e-10] [-1.52760512e-09 -1.52760512e-09 -9.67374517e-09] [ 1.52760512e-09 1.52760512e-09 -9.67374517e-09] [ 1.52760512e-09 -1.52760512e-09 9.67374517e-09] [-1.52760512e-09 1.52760512e-09 9.67374517e-09] [-9.67374517e-09 -1.52760512e-09 -1.52760512e-09] [-9.67374517e-09 1.52760512e-09 1.52760512e-09] [ 9.67374517e-09 1.52760512e-09 -1.52760512e-09] [ 9.67374517e-09 -1.52760512e-09 1.52760512e-09] [-1.52760512e-09 -9.67374517e-09 -1.52760512e-09] [ 1.52760512e-09 -9.67374517e-09 1.52760512e-09] [-1.52760512e-09 9.67374517e-09 1.52760512e-09] [ 1.52760512e-09 9.67374517e-09 -1.52760512e-09] [-1.52760512e-09 -1.52760512e-09 -9.67374517e-09] [ 1.52760512e-09 1.52760512e-09 -9.67374517e-09] [ 1.52760512e-09 -1.52760512e-09 9.67374517e-09] [-1.52760512e-09 1.52760512e-09 9.67374517e-09] [-9.67374517e-09 -1.52760512e-09 -1.52760512e-09] [-9.67374517e-09 1.52760512e-09 1.52760512e-09] [ 9.67374517e-09 1.52760512e-09 -1.52760512e-09] [ 9.67374517e-09 -1.52760512e-09 1.52760512e-09] [-1.52760512e-09 -9.67374517e-09 -1.52760512e-09] [ 1.52760512e-09 -9.67374517e-09 1.52760512e-09] [-1.52760512e-09 9.67374517e-09 1.52760512e-09] [ 1.52760512e-09 9.67374517e-09 -1.52760512e-09] [ 4.76640536e-11 2.37793549e-09 -1.68818699e-09] [-4.76640536e-11 -2.37793549e-09 -1.68818699e-09] [-4.76640536e-11 2.37793549e-09 1.68818699e-09] [ 4.76640536e-11 -2.37793549e-09 1.68818699e-09] [-1.68818699e-09 4.76640536e-11 2.37793549e-09] [-1.68818699e-09 -4.76640536e-11 -2.37793549e-09] [ 1.68818699e-09 -4.76640536e-11 2.37793549e-09] [ 1.68818699e-09 4.76640536e-11 -2.37793549e-09] [ 2.37793549e-09 -1.68818699e-09 4.76640536e-11] [-2.37793549e-09 -1.68818699e-09 -4.76640536e-11] [ 2.37793549e-09 1.68818699e-09 -4.76640536e-11] [-2.37793549e-09 1.68818699e-09 4.76640536e-11] [ 2.37793549e-09 4.76640536e-11 -1.68818699e-09] [-2.37793549e-09 -4.76640536e-11 -1.68818699e-09] [ 2.37793549e-09 -4.76640536e-11 1.68818699e-09] [-2.37793549e-09 4.76640536e-11 1.68818699e-09] [ 4.76640536e-11 -1.68818699e-09 2.37793549e-09] [-4.76640536e-11 -1.68818699e-09 -2.37793549e-09] [-4.76640536e-11 1.68818699e-09 2.37793549e-09] [ 4.76640536e-11 1.68818699e-09 -2.37793549e-09] [-1.68818699e-09 2.37793549e-09 4.76640536e-11] [-1.68818699e-09 -2.37793549e-09 -4.76640536e-11] [ 1.68818699e-09 2.37793549e-09 -4.76640536e-11] [ 1.68818699e-09 -2.37793549e-09 4.76640536e-11] [ 4.76640536e-11 2.37793549e-09 -1.68818699e-09] [-4.76640536e-11 -2.37793549e-09 -1.68818699e-09] [-4.76640536e-11 2.37793549e-09 1.68818699e-09] [ 4.76640536e-11 -2.37793549e-09 1.68818699e-09] [-1.68818699e-09 4.76640536e-11 2.37793549e-09] [-1.68818699e-09 -4.76640536e-11 -2.37793549e-09] [ 1.68818699e-09 -4.76640536e-11 2.37793549e-09] [ 1.68818699e-09 4.76640536e-11 -2.37793549e-09] [ 2.37793549e-09 -1.68818699e-09 4.76640536e-11] [-2.37793549e-09 -1.68818699e-09 -4.76640536e-11] [ 2.37793549e-09 1.68818699e-09 -4.76640536e-11] [-2.37793549e-09 1.68818699e-09 4.76640536e-11] [ 2.37793549e-09 4.76640536e-11 -1.68818699e-09] [-2.37793549e-09 -4.76640536e-11 -1.68818699e-09] [ 2.37793549e-09 -4.76640536e-11 1.68818699e-09] [-2.37793549e-09 4.76640536e-11 1.68818699e-09] [ 4.76640536e-11 -1.68818699e-09 2.37793549e-09] [-4.76640536e-11 -1.68818699e-09 -2.37793549e-09] [-4.76640536e-11 1.68818699e-09 2.37793549e-09] [ 4.76640536e-11 1.68818699e-09 -2.37793549e-09] [-1.68818699e-09 2.37793549e-09 4.76640536e-11] [-1.68818699e-09 -2.37793549e-09 -4.76640536e-11] [ 1.68818699e-09 2.37793549e-09 -4.76640536e-11] [ 1.68818699e-09 -2.37793549e-09 4.76640536e-11]] stress = [-3.52067002e-10 -3.52067002e-10 -3.52067002e-10 -2.52207543e-27 2.12068074e-34 3.00096534e-50] energy per atom = -3.236730368432719 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0