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: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== 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 14:21:23 -194.930870 0.6604 BFGS: 1 14:21:23 -195.062515 0.4521 BFGS: 2 14:21:23 -195.191154 0.1472 BFGS: 3 14:21:23 -195.195225 0.1438 BFGS: 4 14:21:23 -195.200796 0.1354 BFGS: 5 14:21:23 -195.202301 0.1317 BFGS: 6 14:21:23 -195.206490 0.1188 BFGS: 7 14:21:23 -195.211383 0.1010 BFGS: 8 14:21:23 -195.220234 0.1212 BFGS: 9 14:21:23 -195.229069 0.1256 BFGS: 10 14:21:23 -195.234450 0.0677 BFGS: 11 14:21:24 -195.235553 0.0162 BFGS: 12 14:21:24 -195.235640 0.0019 BFGS: 13 14:21:24 -195.235642 0.0004 BFGS: 14 14:21:24 -195.235642 0.0001 BFGS: 15 14:21:24 -195.235642 0.0000 BFGS: 16 14:21:24 -195.235642 0.0000 BFGS: 17 14:21:24 -195.235642 0.0000 BFGS: 18 14:21:24 -195.235642 0.0000 Minimization converged after 18 steps. Maximum force component: 2.3039133925303884e-10 eV/Angstrom Maximum stress component: 6.199770117291504e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.00619054e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.84110659e-01 6.84110659e-01 6.84110659e-01] [3.15889341e-01 3.15889341e-01 6.84110659e-01] [3.15889341e-01 6.84110659e-01 3.15889341e-01] [6.84110659e-01 3.15889341e-01 3.15889341e-01] [1.84110659e-01 1.84110659e-01 8.15889341e-01] [8.15889341e-01 8.15889341e-01 8.15889341e-01] [1.84110659e-01 8.15889341e-01 1.84110659e-01] [8.15889341e-01 1.84110659e-01 1.84110659e-01] [3.15889341e-01 3.15889341e-01 3.15889341e-01] [6.84110659e-01 6.84110659e-01 3.15889341e-01] [6.84110659e-01 3.15889341e-01 6.84110659e-01] [3.15889341e-01 6.84110659e-01 6.84110659e-01] [8.15889341e-01 8.15889341e-01 1.84110659e-01] [1.84110659e-01 1.84110659e-01 1.84110659e-01] [8.15889341e-01 1.84110659e-01 8.15889341e-01] [1.84110659e-01 8.15889341e-01 8.15889341e-01] [0.00000000e+00 3.05326546e-01 1.18958420e-01] [3.38604240e-37 6.94673454e-01 1.18958420e-01] [0.00000000e+00 3.05326546e-01 8.81041580e-01] [8.89791628e-37 6.94673454e-01 8.81041580e-01] [1.18958420e-01 0.00000000e+00 3.05326546e-01] [1.18958420e-01 0.00000000e+00 6.94673454e-01] [8.81041580e-01 0.00000000e+00 3.05326546e-01] [8.81041580e-01 0.00000000e+00 6.94673454e-01] [3.05326546e-01 1.18958420e-01 5.67278720e-35] [6.94673454e-01 1.18958420e-01 3.78185814e-35] [3.05326546e-01 8.81041580e-01 0.00000000e+00] [6.94673454e-01 8.81041580e-01 4.53822976e-34] [8.05326546e-01 5.00000000e-01 3.81041580e-01] [1.94673454e-01 5.00000000e-01 3.81041580e-01] [8.05326546e-01 5.00000000e-01 6.18958420e-01] [1.94673454e-01 5.00000000e-01 6.18958420e-01] [5.00000000e-01 6.18958420e-01 1.94673454e-01] [5.00000000e-01 6.18958420e-01 8.05326546e-01] [5.00000000e-01 3.81041580e-01 1.94673454e-01] [5.00000000e-01 3.81041580e-01 8.05326546e-01] [6.18958420e-01 8.05326546e-01 5.00000000e-01] [6.18958420e-01 1.94673454e-01 5.00000000e-01] [3.81041580e-01 8.05326546e-01 5.00000000e-01] [3.81041580e-01 1.94673454e-01 5.00000000e-01]] cellpar = Cell([[10.185098835422187, -9.167724657590455e-33, 2.8867078167856674e-33], [2.4049209611930187e-32, 10.185098835422187, -1.0954765964785179e-17], [2.6235515007374695e-32, -1.0954765964785173e-17, 10.185098835422187]]) forces = [[-3.03390836e-31 -1.67388048e-31 1.80037221e-49] [ 4.60317131e-31 -1.80037221e-49 1.67388048e-31] [-3.59310594e-65 1.67388048e-31 -1.67388048e-31] [ 1.67388048e-31 -3.13852589e-32 3.37569789e-50] [-8.36940238e-32 -1.96915710e-49 1.83080677e-31] [ 8.36940238e-32 1.67388048e-31 -1.80037221e-49] [ 1.48182778e-10 1.48182778e-10 1.48182778e-10] [-1.48182778e-10 -1.48182778e-10 1.48182778e-10] [-1.48182778e-10 1.48182778e-10 -1.48182778e-10] [ 1.48182778e-10 -1.48182778e-10 -1.48182778e-10] [ 1.48182778e-10 1.48182778e-10 -1.48182778e-10] [-1.48182778e-10 -1.48182778e-10 -1.48182778e-10] [ 1.48182778e-10 -1.48182778e-10 1.48182778e-10] [-1.48182778e-10 1.48182778e-10 1.48182778e-10] [-1.48182778e-10 -1.48182778e-10 -1.48182778e-10] [ 1.48182778e-10 1.48182778e-10 -1.48182778e-10] [ 1.48182778e-10 -1.48182778e-10 1.48182778e-10] [-1.48182778e-10 1.48182778e-10 1.48182778e-10] [-1.48182778e-10 -1.48182778e-10 1.48182778e-10] [ 1.48182778e-10 1.48182778e-10 1.48182778e-10] [-1.48182778e-10 1.48182778e-10 -1.48182778e-10] [ 1.48182778e-10 -1.48182778e-10 -1.48182778e-10] [ 6.10155213e-43 7.07115587e-12 2.30391339e-10] [ 8.36940238e-32 -7.07115587e-12 2.30391339e-10] [ 4.18470119e-32 7.07115587e-12 -2.30391339e-10] [ 4.18470119e-32 -7.07115587e-12 -2.30391339e-10] [ 2.30391339e-10 -7.60550869e-30 7.07115587e-12] [ 2.30391339e-10 7.64735570e-30 -7.07115587e-12] [-2.30391339e-10 -7.64735570e-30 7.07115587e-12] [-2.30391339e-10 7.64735570e-30 -7.07115587e-12] [ 7.07115587e-12 2.30391339e-10 -2.47801542e-28] [-7.07115587e-12 2.30391339e-10 -2.47759695e-28] [ 7.07115587e-12 -2.30391339e-10 2.47759695e-28] [-7.07115587e-12 -2.30391339e-10 2.47801542e-28] [ 7.07115587e-12 2.47843390e-28 -2.30391339e-10] [-7.07115587e-12 2.47839466e-28 -2.30391339e-10] [ 7.07115587e-12 -2.47759695e-28 2.30391339e-10] [-7.07115587e-12 -2.47843390e-28 2.30391339e-10] [ 5.25789124e-43 2.30391339e-10 -7.07115587e-12] [ 5.62217915e-43 2.30391339e-10 7.07115587e-12] [-5.62217915e-43 -2.30391339e-10 -7.07115587e-12] [ 4.44624502e-32 -2.30391339e-10 7.07115587e-12] [ 2.30391339e-10 7.07115587e-12 -7.59504693e-30] [ 2.30391339e-10 -7.07115587e-12 7.53227642e-30] [-2.30391339e-10 7.07115587e-12 -7.57412343e-30] [-2.30391339e-10 -7.07115587e-12 7.62643219e-30]] stress = [-6.19977012e-12 -6.19977012e-12 -6.19977012e-12 1.66738006e-27 9.90167615e-35 -3.25794199e-50] energy per atom = -4.244253092992105 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0