element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:26:13 -215.064837 0.213762 BFGS: 1 14:26:26 -215.078438 0.168036 BFGS: 2 14:26:42 -215.106384 0.135490 BFGS: 3 14:26:51 -215.108587 0.134035 BFGS: 4 14:27:01 -215.116554 0.132352 BFGS: 5 14:27:10 -215.117877 0.133656 BFGS: 6 14:27:20 -215.119791 0.134694 BFGS: 7 14:27:29 -215.121650 0.132913 BFGS: 8 14:27:39 -215.123560 0.126954 BFGS: 9 14:27:46 -215.124954 0.118988 BFGS: 10 14:27:56 -215.126519 0.107741 BFGS: 11 14:28:01 -215.128654 0.090751 BFGS: 12 14:28:06 -215.131217 0.068391 BFGS: 13 14:28:16 -215.133321 0.050547 BFGS: 14 14:28:22 -215.134599 0.041823 BFGS: 15 14:28:30 -215.135452 0.049396 BFGS: 16 14:28:39 -215.136299 0.052310 BFGS: 17 14:28:48 -215.137141 0.042018 BFGS: 18 14:28:57 -215.137862 0.043561 BFGS: 19 14:29:02 -215.138464 0.045577 BFGS: 20 14:29:10 -215.138971 0.047021 BFGS: 21 14:29:19 -215.139354 0.046949 BFGS: 22 14:29:28 -215.139656 0.045390 BFGS: 23 14:29:38 -215.139994 0.042465 BFGS: 24 14:29:47 -215.140481 0.037630 BFGS: 25 14:29:48 -215.141132 0.037894 BFGS: 26 14:29:53 -215.141844 0.034266 BFGS: 27 14:30:02 -215.142520 0.044653 BFGS: 28 14:30:03 -215.143159 0.045064 BFGS: 29 14:30:12 -215.143730 0.026684 BFGS: 30 14:30:22 -215.144103 0.018836 BFGS: 31 14:30:23 -215.144271 0.012523 BFGS: 32 14:30:30 -215.144345 0.013621 BFGS: 33 14:30:32 -215.144386 0.008143 BFGS: 34 14:30:41 -215.144401 0.002025 BFGS: 35 14:30:43 -215.144403 0.000468 BFGS: 36 14:30:44 -215.144404 0.000106 BFGS: 37 14:30:50 -215.144404 0.000017 BFGS: 38 14:30:59 -215.144404 0.000001 BFGS: 39 14:31:07 -215.144404 0.000000 BFGS: 40 14:31:10 -215.144404 0.000000 BFGS: 41 14:31:19 -215.144404 0.000000 Minimization converged after 41 steps. Maximum force component: 3.2945731229020887e-09 eV/Angstrom Maximum stress component: 3.1948335282571307e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.14366402e-01] [6.66666663e-01 3.33333337e-01 6.14366402e-01] [6.66666663e-01 3.33333337e-01 3.85633598e-01] [3.33333330e-01 6.66666670e-01 3.85633598e-01] [7.60273332e-01 3.33333361e-09 2.64058813e-36] [9.99999997e-01 7.60273339e-01 0.00000000e+00] [2.39726661e-01 2.39726668e-01 4.80059444e-38] [2.39726661e-01 3.33333361e-09 5.52472898e-37] [9.99999997e-01 2.39726668e-01 0.00000000e+00] [7.60273332e-01 7.60273339e-01 0.00000000e+00] [8.67908135e-01 7.35816280e-01 5.00000000e-01] [2.64183720e-01 1.32091865e-01 5.00000000e-01] [8.67908135e-01 1.32091865e-01 5.00000000e-01] [1.32091858e-01 2.64183727e-01 5.00000000e-01] [7.35816273e-01 8.67908142e-01 5.00000000e-01] [1.32091858e-01 8.67908142e-01 5.00000000e-01] [3.79249189e-01 3.33333361e-09 8.15030331e-01] [9.99999997e-01 3.79249196e-01 8.15030331e-01] [6.20750804e-01 6.20750811e-01 8.15030331e-01] [6.20750804e-01 3.33333361e-09 8.15030331e-01] [9.99999997e-01 6.20750811e-01 8.15030331e-01] [3.79249189e-01 3.79249196e-01 8.15030331e-01] [9.99999997e-01 3.79249196e-01 1.84969669e-01] [3.79249189e-01 3.33333361e-09 1.84969669e-01] [6.20750804e-01 6.20750811e-01 1.84969669e-01] [9.99999997e-01 6.20750811e-01 1.84969669e-01] [6.20750804e-01 3.33333361e-09 1.84969669e-01] [3.79249189e-01 3.79249196e-01 1.84969669e-01] [7.90998944e-01 5.81997898e-01 6.89764194e-01] [4.18002102e-01 2.09001056e-01 6.89764194e-01] [7.90998944e-01 2.09001056e-01 6.89764194e-01] [2.09001050e-01 4.18002109e-01 6.89764194e-01] [5.81997891e-01 7.90998950e-01 6.89764194e-01] [2.09001050e-01 7.90998950e-01 6.89764194e-01] [5.81997891e-01 7.90998950e-01 3.10235806e-01] [2.09001050e-01 4.18002109e-01 3.10235806e-01] [2.09001050e-01 7.90998950e-01 3.10235806e-01] [4.18002102e-01 2.09001056e-01 3.10235806e-01] [7.90998944e-01 5.81997898e-01 3.10235806e-01] [7.90998944e-01 2.09001056e-01 3.10235806e-01]] cellpar = Cell([[10.232819714014882, 3.814772943840068e-18, -5.8762507184553565e-37], [-5.116409857007441, 8.8618818246831, -3.5343093316171226e-37], [-1.6892793077170074e-37, 1.6353556904373366e-36, 10.27337072715513]]) forces = [[-7.35753906e-32 -4.55129695e-31 -2.38638826e-10] [-7.77796986e-31 1.05590089e-30 -2.38638826e-10] [-6.83200055e-31 6.00771198e-31 2.38638826e-10] [ 7.56775446e-31 -7.28207512e-31 2.38638826e-10] [-1.27483698e-09 -4.78551592e-28 -6.75355044e-31] [ 6.37418488e-10 -1.10404121e-09 -6.75355044e-31] [ 6.37418488e-10 1.10404121e-09 1.30850040e-30] [ 1.27483698e-09 4.77295434e-28 1.07634710e-30] [-6.37418488e-10 1.10404121e-09 5.90935664e-31] [-6.37418488e-10 -1.10404121e-09 -1.01303257e-30] [-3.00337950e-26 -1.64728553e-09 1.18187133e-30] [ 1.42659112e-09 8.23642767e-10 -1.42078978e-46] [-1.42659112e-09 8.23642767e-10 -3.37677522e-31] [ 3.00337950e-26 1.64728553e-09 1.68838761e-31] [-1.42659112e-09 -8.23642767e-10 -1.47733916e-31] [ 1.42659112e-09 -8.23642767e-10 -6.75355044e-31] [-3.29457312e-09 -1.22704457e-27 1.64783599e-10] [ 1.64728656e-09 -2.85318402e-09 1.64783599e-10] [ 1.64728656e-09 2.85318402e-09 1.64783599e-10] [ 3.29457312e-09 1.22675328e-27 1.64783599e-10] [-1.64728656e-09 2.85318402e-09 1.64783599e-10] [-1.64728656e-09 -2.85318402e-09 1.64783599e-10] [ 1.64728656e-09 -2.85318402e-09 -1.64783599e-10] [-3.29457312e-09 -1.22893791e-27 -1.64783599e-10] [ 1.64728656e-09 2.85318402e-09 -1.64783599e-10] [-1.64728656e-09 2.85318402e-09 -1.64783599e-10] [ 3.29457312e-09 1.22631636e-27 -1.64783599e-10] [-1.64728656e-09 -2.85318402e-09 -1.64783599e-10] [-5.83400345e-26 -1.74591938e-09 -9.94045586e-10] [ 1.51201054e-09 8.72959692e-10 -9.94045586e-10] [-1.51201054e-09 8.72959692e-10 -9.94045586e-10] [ 5.83400345e-26 1.74591938e-09 -9.94045586e-10] [-1.51201054e-09 -8.72959692e-10 -9.94045586e-10] [ 1.51201054e-09 -8.72959692e-10 -9.94045586e-10] [-1.51201054e-09 -8.72959692e-10 9.94045586e-10] [ 5.83400345e-26 1.74591938e-09 9.94045586e-10] [ 1.51201054e-09 -8.72959692e-10 9.94045586e-10] [ 1.51201054e-09 8.72959692e-10 9.94045586e-10] [-1.90596130e-25 -1.74591938e-09 9.94045586e-10] [-1.51201054e-09 8.72959692e-10 9.94045586e-10]] stress = [ 1.15008011e-11 1.15008011e-11 3.19483353e-11 9.25277343e-48 5.05488872e-48 -3.08339953e-27] energy per atom = -3.2784690991704735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0