element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:31:02 -126.283932 1.4639 BFGS: 1 16:31:03 -126.585215 0.8509 BFGS: 2 16:31:03 -126.810581 0.7191 BFGS: 3 16:31:03 -126.864581 0.6404 BFGS: 4 16:31:04 -126.937972 0.4811 BFGS: 5 16:31:04 -126.979075 0.3495 BFGS: 6 16:31:05 -127.013316 0.2847 BFGS: 7 16:31:05 -127.028570 0.1904 BFGS: 8 16:31:05 -127.034395 0.1269 BFGS: 9 16:31:06 -127.037506 0.1114 BFGS: 10 16:31:06 -127.040004 0.0923 BFGS: 11 16:31:07 -127.042336 0.0895 BFGS: 12 16:31:07 -127.043784 0.0933 BFGS: 13 16:31:07 -127.044469 0.0878 BFGS: 14 16:31:08 -127.044961 0.0799 BFGS: 15 16:31:08 -127.045539 0.0705 BFGS: 16 16:31:09 -127.046200 0.0609 BFGS: 17 16:31:09 -127.046928 0.0570 BFGS: 18 16:31:09 -127.047741 0.0553 BFGS: 19 16:31:10 -127.048550 0.0446 BFGS: 20 16:31:10 -127.049067 0.0330 BFGS: 21 16:31:11 -127.049224 0.0109 BFGS: 22 16:31:11 -127.049244 0.0100 BFGS: 23 16:31:12 -127.049248 0.0095 BFGS: 24 16:31:12 -127.049255 0.0086 BFGS: 25 16:31:13 -127.049268 0.0070 BFGS: 26 16:31:13 -127.049292 0.0070 BFGS: 27 16:31:13 -127.049316 0.0059 BFGS: 28 16:31:14 -127.049327 0.0024 BFGS: 29 16:31:14 -127.049329 0.0003 BFGS: 30 16:31:15 -127.049329 0.0000 BFGS: 31 16:31:15 -127.049329 0.0000 BFGS: 32 16:31:15 -127.049329 0.0000 BFGS: 33 16:31:16 -127.049329 0.0000 BFGS: 34 16:31:16 -127.049329 0.0000 BFGS: 35 16:31:17 -127.049329 0.0000 Minimization converged after 35 steps. Maximum force component: 3.596333395459717e-09 eV/Angstrom Maximum stress component: 5.038969239645305e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.90240320e-01 1.63977306e-01 1.09053800e-35] [8.09759680e-01 8.36022694e-01 0.00000000e+00] [8.09759680e-01 1.63977306e-01 0.00000000e+00] [1.90240320e-01 8.36022694e-01 0.00000000e+00] [6.90240320e-01 6.63977306e-01 1.17520024e-35] [3.09759680e-01 3.36022694e-01 0.00000000e+00] [3.09759680e-01 6.63977306e-01 0.00000000e+00] [6.90240320e-01 3.36022694e-01 0.00000000e+00] [2.02595632e-01 4.12987745e-01 5.00000000e-01] [7.97404368e-01 5.87012255e-01 5.00000000e-01] [7.97404368e-01 4.12987745e-01 5.00000000e-01] [2.02595632e-01 5.87012255e-01 5.00000000e-01] [7.02595632e-01 9.12987745e-01 5.00000000e-01] [2.97404368e-01 8.70122550e-02 5.00000000e-01] [2.97404368e-01 9.12987745e-01 5.00000000e-01] [7.02595632e-01 8.70122550e-02 5.00000000e-01]] cellpar = Cell([[4.1706936891403945, 6.735610931241714e-37, 0.0], [3.250396581466906e-36, 8.637668130949304, 0.0], [0.0, 0.0, 2.494763245469306]]) forces = [[ 3.71956120e-10 -2.96940656e-09 -3.07503311e-32] [-3.71956120e-10 2.96940656e-09 3.07503311e-32] [-3.71956120e-10 -2.96940656e-09 -3.07503311e-32] [ 3.71956120e-10 2.96940656e-09 3.07503311e-32] [ 3.71956120e-10 -2.96940656e-09 -3.07503311e-32] [-3.71956120e-10 2.96940656e-09 3.07503311e-32] [-3.71956120e-10 -2.96940656e-09 -3.07503311e-32] [ 3.71956120e-10 2.96940656e-09 3.07503311e-32] [ 4.03370157e-10 3.59633340e-09 3.07503311e-32] [-4.03370157e-10 -3.59633340e-09 0.00000000e+00] [-4.03370157e-10 3.59633340e-09 0.00000000e+00] [ 4.03370157e-10 -3.59633340e-09 -3.07503311e-32] [ 4.03370157e-10 3.59633340e-09 3.07503311e-32] [-4.03370157e-10 -3.59633340e-09 0.00000000e+00] [-4.03370157e-10 3.59633340e-09 1.53751656e-32] [ 4.03370157e-10 -3.59633340e-09 -3.07503311e-32]] stress = [2.24467659e-10 1.37475778e-10 5.03896924e-10 0.00000000e+00 0.00000000e+00 2.18975549e-32] energy per atom = -0.6268577645475624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0