element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 02:39:12 -124.890213 0.5769 BFGS: 1 02:41:19 -124.978961 0.5651 BFGS: 2 02:44:09 -125.422670 0.3474 BFGS: 3 02:46:21 -125.556192 0.2916 BFGS: 4 02:48:37 -125.576799 0.2332 BFGS: 5 02:50:56 -125.611751 0.1545 BFGS: 6 02:52:37 -125.645129 0.0976 BFGS: 7 02:55:07 -125.654593 0.1489 BFGS: 8 02:57:16 -125.656723 0.1565 BFGS: 9 02:59:27 -125.658133 0.1530 BFGS: 10 03:01:49 -125.660796 0.1387 BFGS: 11 03:04:06 -125.665239 0.1048 BFGS: 12 03:06:21 -125.669868 0.1109 BFGS: 13 03:08:33 -125.672894 0.1283 BFGS: 14 03:10:54 -125.674487 0.1278 BFGS: 15 03:13:07 -125.676295 0.1242 BFGS: 16 03:15:46 -125.679544 0.1219 BFGS: 17 03:18:29 -125.683128 0.1270 BFGS: 18 03:21:23 -125.685287 0.1342 BFGS: 19 03:23:46 -125.686323 0.1348 BFGS: 20 03:26:15 -125.687289 0.1279 BFGS: 21 03:29:13 -125.688726 0.1075 BFGS: 22 03:31:23 -125.690745 0.0653 BFGS: 23 03:33:46 -125.692308 0.0238 BFGS: 24 03:36:04 -125.692811 0.0096 BFGS: 25 03:38:20 -125.692877 0.0085 BFGS: 26 03:40:46 -125.692890 0.0071 BFGS: 27 03:43:37 -125.692899 0.0038 BFGS: 28 03:45:55 -125.692903 0.0009 BFGS: 29 03:48:00 -125.692903 0.0001 BFGS: 30 03:50:25 -125.692903 0.0000 BFGS: 31 03:52:35 -125.692903 0.0000 BFGS: 32 03:55:06 -125.692903 0.0000 BFGS: 33 03:57:17 -125.692903 0.0000 BFGS: 34 03:59:41 -125.692903 0.0000 Minimization converged after 34 steps. Maximum force component: 6.047789308811612e-09 eV/Angstrom Maximum stress component: 4.602921461829351e-11 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'] basis = [[1.41756897e-31 2.39448070e-31 2.80943669e-01] [6.66666667e-01 3.33333333e-01 6.14277002e-01] [3.33333333e-01 6.66666667e-01 9.47610335e-01] [1.00000000e+00 1.00000000e+00 7.19056331e-01] [6.66666667e-01 3.33333333e-01 5.23896648e-02] [3.33333333e-01 6.66666667e-01 3.85722998e-01] [7.32747517e-01 7.74831357e-01 2.24283120e-01] [2.25168643e-01 9.57916160e-01 2.24283120e-01] [4.20838397e-02 2.67252483e-01 2.24283120e-01] [3.99414184e-01 1.08164690e-01 5.57616453e-01] [8.91835310e-01 2.91249494e-01 5.57616453e-01] [7.08750506e-01 6.00585816e-01 5.57616453e-01] [6.60808502e-02 4.41498023e-01 8.90949786e-01] [5.58501977e-01 6.24582827e-01 8.90949786e-01] [3.75417173e-01 9.33919150e-01 8.90949786e-01] [2.67252483e-01 2.25168643e-01 7.75716880e-01] [7.74831357e-01 4.20838397e-02 7.75716880e-01] [9.57916160e-01 7.32747517e-01 7.75716880e-01] [9.33919150e-01 5.58501977e-01 1.09050214e-01] [4.41498023e-01 3.75417173e-01 1.09050214e-01] [6.24582827e-01 6.60808502e-02 1.09050214e-01] [6.00585816e-01 8.91835310e-01 4.42383547e-01] [1.08164690e-01 7.08750506e-01 4.42383547e-01] [2.91249494e-01 3.99414184e-01 4.42383547e-01]] cellpar = Cell([[9.510393117727455, -3.5099160828953445e-14, -1.6970071584315253e-17], [-4.755196558863695, 8.236242039928674, -8.404680861620665e-17], [-1.0167990636588194e-17, 4.6849932000614245e-15, 5.5973909336462615]]) forces = [[ 1.09857490e-26 -5.06197407e-24 -6.04778931e-09] [ 1.09853322e-26 -5.06197334e-24 -6.04778931e-09] [ 1.09853843e-26 -5.06197343e-24 -6.04778931e-09] [-1.09851499e-26 5.06197519e-24 6.04778931e-09] [-1.09853322e-26 5.06197479e-24 6.04778931e-09] [-1.09852801e-26 5.06197434e-24 6.04778931e-09] [ 1.23834923e-09 5.47084130e-10 -9.14079725e-10] [-1.09296337e-09 7.98899828e-10 -9.14079725e-10] [-1.45385861e-10 -1.34598396e-09 -9.14079725e-10] [ 1.23834923e-09 5.47084130e-10 -9.14079725e-10] [-1.09296337e-09 7.98899828e-10 -9.14079725e-10] [-1.45385861e-10 -1.34598396e-09 -9.14079725e-10] [ 1.23834923e-09 5.47084130e-10 -9.14079725e-10] [-1.09296337e-09 7.98899828e-10 -9.14079725e-10] [-1.45385861e-10 -1.34598396e-09 -9.14079725e-10] [-1.23834923e-09 -5.47084130e-10 9.14079725e-10] [ 1.09296337e-09 -7.98899828e-10 9.14079725e-10] [ 1.45385861e-10 1.34598396e-09 9.14079725e-10] [-1.23834923e-09 -5.47084130e-10 9.14079725e-10] [ 1.09296337e-09 -7.98899828e-10 9.14079725e-10] [ 1.45385861e-10 1.34598396e-09 9.14079725e-10] [-1.23834923e-09 -5.47084130e-10 9.14079725e-10] [ 1.09296337e-09 -7.98899828e-10 9.14079725e-10] [ 1.45385861e-10 1.34598396e-09 9.14079725e-10]] stress = [ 4.60292146e-11 4.60292146e-11 2.33042736e-11 -2.72279927e-26 3.94833932e-27 -3.04016871e-26] energy per atom = -3.137063317485339 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0