element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 20:30:45 -247.815735 0.1648 BFGS: 1 20:33:09 -247.826434 0.1211 BFGS: 2 20:35:02 -247.845277 0.0649 BFGS: 3 20:36:44 -247.846130 0.0627 BFGS: 4 20:38:20 -247.847728 0.0533 BFGS: 5 20:40:01 -247.847928 0.0516 BFGS: 6 20:41:35 -247.849451 0.0358 BFGS: 7 20:42:56 -247.850093 0.0299 BFGS: 8 20:44:17 -247.850909 0.0341 BFGS: 9 20:45:41 -247.851782 0.0327 BFGS: 10 20:46:58 -247.852792 0.0226 BFGS: 11 20:48:18 -247.853280 0.0109 BFGS: 12 20:49:38 -247.853373 0.0023 BFGS: 13 20:50:58 -247.853378 0.0002 BFGS: 14 20:52:13 -247.853378 0.0000 BFGS: 15 20:53:33 -247.853378 0.0000 BFGS: 16 20:54:52 -247.853378 0.0000 BFGS: 17 20:56:05 -247.853378 0.0000 BFGS: 18 20:57:29 -247.853378 0.0000 Minimization converged after 18 steps. Maximum force component: 1.2822806033549296e-09 eV/Angstrom Maximum stress component: 3.695152112978433e-12 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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 9.43264413e-36 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.75535850e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.84191086e-01 6.84191086e-01 6.84191086e-01] [3.15808914e-01 3.15808914e-01 6.84191086e-01] [3.15808914e-01 6.84191086e-01 3.15808914e-01] [6.84191086e-01 3.15808914e-01 3.15808914e-01] [1.84191086e-01 1.84191086e-01 8.15808914e-01] [8.15808914e-01 8.15808914e-01 8.15808914e-01] [1.84191086e-01 8.15808914e-01 1.84191086e-01] [8.15808914e-01 1.84191086e-01 1.84191086e-01] [3.15808914e-01 3.15808914e-01 3.15808914e-01] [6.84191086e-01 6.84191086e-01 3.15808914e-01] [6.84191086e-01 3.15808914e-01 6.84191086e-01] [3.15808914e-01 6.84191086e-01 6.84191086e-01] [8.15808914e-01 8.15808914e-01 1.84191086e-01] [1.84191086e-01 1.84191086e-01 1.84191086e-01] [8.15808914e-01 1.84191086e-01 8.15808914e-01] [1.84191086e-01 8.15808914e-01 8.15808914e-01] [2.04497559e-37 3.07249995e-01 1.17960042e-01] [0.00000000e+00 6.92750005e-01 1.17960042e-01] [0.00000000e+00 3.07249995e-01 8.82039958e-01] [0.00000000e+00 6.92750005e-01 8.82039958e-01] [1.17960042e-01 0.00000000e+00 3.07249995e-01] [1.17960042e-01 0.00000000e+00 6.92750005e-01] [8.82039958e-01 0.00000000e+00 3.07249995e-01] [8.82039958e-01 0.00000000e+00 6.92750005e-01] [3.07249995e-01 1.17960042e-01 0.00000000e+00] [6.92750005e-01 1.17960042e-01 0.00000000e+00] [3.07249995e-01 8.82039958e-01 0.00000000e+00] [6.92750005e-01 8.82039958e-01 0.00000000e+00] [8.07249995e-01 5.00000000e-01 3.82039958e-01] [1.92750005e-01 5.00000000e-01 3.82039958e-01] [8.07249995e-01 5.00000000e-01 6.17960042e-01] [1.92750005e-01 5.00000000e-01 6.17960042e-01] [5.00000000e-01 6.17960042e-01 1.92750005e-01] [5.00000000e-01 6.17960042e-01 8.07249995e-01] [5.00000000e-01 3.82039958e-01 1.92750005e-01] [5.00000000e-01 3.82039958e-01 8.07249995e-01] [6.17960042e-01 8.07249995e-01 5.00000000e-01] [6.17960042e-01 1.92750005e-01 5.00000000e-01] [3.82039958e-01 8.07249995e-01 5.00000000e-01] [3.82039958e-01 1.92750005e-01 5.00000000e-01]] cellpar = Cell([[10.208855104518085, 1.6201384922502336e-32, 2.4468953041718387e-32], [1.4700169979103925e-32, 10.208855104518085, -1.087841558169245e-18], [-6.612554360974937e-32, -1.087841558169199e-18, 10.208855104518085]]) forces = [[ 5.73468807e-64 -1.67778472e-31 -1.25833854e-31] [-4.19446181e-32 5.03335417e-31 1.67778472e-31] [-1.67778472e-31 -5.36347298e-50 5.03335417e-31] [-8.38892362e-32 4.46956081e-51 -4.19446181e-32] [ 2.93612327e-31 4.61390799e-31 -4.91651690e-50] [ 3.35556945e-31 -4.61390799e-31 4.91651690e-50] [-6.50314985e-10 -6.50314985e-10 -6.50314985e-10] [ 6.50314985e-10 6.50314985e-10 -6.50314985e-10] [ 6.50314985e-10 -6.50314985e-10 6.50314985e-10] [-6.50314985e-10 6.50314985e-10 6.50314985e-10] [-6.50314985e-10 -6.50314985e-10 6.50314985e-10] [ 6.50314985e-10 6.50314985e-10 6.50314985e-10] [-6.50314985e-10 6.50314985e-10 -6.50314985e-10] [ 6.50314985e-10 -6.50314985e-10 -6.50314985e-10] [ 6.50314985e-10 6.50314985e-10 6.50314985e-10] [-6.50314985e-10 -6.50314985e-10 6.50314985e-10] [-6.50314985e-10 6.50314985e-10 -6.50314985e-10] [ 6.50314985e-10 -6.50314985e-10 -6.50314985e-10] [ 6.50314985e-10 6.50314985e-10 -6.50314985e-10] [-6.50314985e-10 -6.50314985e-10 -6.50314985e-10] [ 6.50314985e-10 -6.50314985e-10 6.50314985e-10] [-6.50314985e-10 6.50314985e-10 6.50314985e-10] [-4.61390799e-31 2.72800486e-10 1.28228060e-09] [-4.61390799e-31 -2.72800486e-10 1.28228060e-09] [-8.38892362e-32 2.72800486e-10 -1.28228060e-09] [-8.38892362e-32 -2.72800486e-10 -1.28228060e-09] [ 1.28228060e-09 -2.95725800e-29 2.72800486e-10] [ 1.28228060e-09 2.87336876e-29 -2.72800486e-10] [-1.28228060e-09 -2.90692446e-29 2.72800486e-10] [-1.28228060e-09 2.90692446e-29 -2.72800486e-10] [ 2.72800486e-10 1.28228060e-09 -1.36889725e-28] [-2.72800486e-10 1.28228060e-09 -1.36790107e-28] [ 2.72800486e-10 -1.28228060e-09 1.36706217e-28] [-2.72800486e-10 -1.28228060e-09 1.36638057e-28] [ 2.72800486e-10 1.36826808e-28 -1.28228060e-09] [-2.72800486e-10 1.37309171e-28 -1.28228060e-09] [ 2.72800486e-10 -1.36638057e-28 1.28228060e-09] [-2.72800486e-10 -1.37330144e-28 1.28228060e-09] [-3.35556945e-31 1.28228060e-09 -2.72800486e-10] [-1.25833854e-31 1.28228060e-09 2.72800486e-10] [ 3.35556945e-31 -1.28228060e-09 -2.72800486e-10] [ 4.19446181e-31 -1.28228060e-09 2.72800486e-10] [ 1.28228060e-09 2.72800486e-10 -2.92658600e-29] [ 1.28228060e-09 -2.72800486e-10 2.85659091e-29] [-1.28228060e-09 2.72800486e-10 -2.87336876e-29] [-1.28228060e-09 -2.72800486e-10 2.94048015e-29]] stress = [-3.69515211e-12 -3.69515211e-12 -3.69515211e-12 -1.57925970e-27 3.78456839e-33 1.06432996e-48] energy per atom = -3.287975926436077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0