element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 14:45:47 -311.157349 0.783707 BFGS: 1 14:45:47 -311.396595 0.413256 BFGS: 2 14:45:47 -311.545469 0.275221 BFGS: 3 14:45:47 -311.579613 0.211920 BFGS: 4 14:45:47 -311.610655 0.182915 BFGS: 5 14:45:47 -311.616267 0.179957 BFGS: 6 14:45:47 -311.622520 0.174792 BFGS: 7 14:45:47 -311.628255 0.167865 BFGS: 8 14:45:47 -311.636663 0.154861 BFGS: 9 14:45:47 -311.644051 0.141312 BFGS: 10 14:45:47 -311.650306 0.129298 BFGS: 11 14:45:47 -311.656464 0.118180 BFGS: 12 14:45:47 -311.665711 0.101171 BFGS: 13 14:45:47 -311.677756 0.130087 BFGS: 14 14:45:47 -311.689218 0.120207 BFGS: 15 14:45:47 -311.698912 0.076261 BFGS: 16 14:45:47 -311.703449 0.070737 BFGS: 17 14:45:47 -311.705190 0.051257 BFGS: 18 14:45:48 -311.706827 0.033410 BFGS: 19 14:45:48 -311.707659 0.024607 BFGS: 20 14:45:48 -311.708002 0.012042 BFGS: 21 14:45:48 -311.708060 0.009319 BFGS: 22 14:45:48 -311.708069 0.009419 BFGS: 23 14:45:48 -311.708072 0.009280 BFGS: 24 14:45:48 -311.708077 0.008969 BFGS: 25 14:45:48 -311.708087 0.008419 BFGS: 26 14:45:48 -311.708107 0.007437 BFGS: 27 14:45:48 -311.708141 0.006673 BFGS: 28 14:45:48 -311.708185 0.006626 BFGS: 29 14:45:48 -311.708228 0.007170 BFGS: 30 14:45:48 -311.708265 0.007332 BFGS: 31 14:45:48 -311.708301 0.008464 BFGS: 32 14:45:48 -311.708330 0.006360 BFGS: 33 14:45:48 -311.708342 0.002296 BFGS: 34 14:45:48 -311.708344 0.000392 BFGS: 35 14:45:48 -311.708344 0.000074 BFGS: 36 14:45:48 -311.708344 0.000022 BFGS: 37 14:45:48 -311.708344 0.000011 BFGS: 38 14:45:48 -311.708344 0.000002 BFGS: 39 14:45:48 -311.708344 0.000000 BFGS: 40 14:45:48 -311.708344 0.000000 BFGS: 41 14:45:48 -311.708344 0.000000 Minimization converged after 41 steps. Maximum force component: 2.8851087051010613e-09 eV/Angstrom Maximum stress component: 5.066343931954779e-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', '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 = [[0.00000000e+00 0.00000000e+00 3.17535385e-01] [0.00000000e+00 0.00000000e+00 8.17535385e-01] [0.00000000e+00 4.58113873e-35 6.82464615e-01] [2.99907275e-36 0.00000000e+00 1.82464615e-01] [3.33333333e-01 6.66666667e-01 3.19088015e-01] [6.66666667e-01 3.33333333e-01 8.19088015e-01] [6.66666667e-01 3.33333333e-01 6.80911985e-01] [3.33333333e-01 6.66666667e-01 1.80911985e-01] [5.32902131e-01 6.58042611e-02 2.50000000e-01] [9.34195739e-01 4.67097869e-01 2.50000000e-01] [5.32902131e-01 4.67097869e-01 2.50000000e-01] [4.67097869e-01 9.34195739e-01 7.50000000e-01] [6.58042611e-02 5.32902131e-01 7.50000000e-01] [4.67097869e-01 5.32902131e-01 7.50000000e-01] [7.98766239e-01 5.97532478e-01 2.50000000e-01] [4.02467522e-01 2.01233761e-01 2.50000000e-01] [7.98766239e-01 2.01233761e-01 2.50000000e-01] [2.01233761e-01 4.02467522e-01 7.50000000e-01] [5.97532478e-01 7.98766239e-01 7.50000000e-01] [2.01233761e-01 7.98766239e-01 7.50000000e-01] [5.42912368e-01 8.58247361e-02 6.35940953e-01] [9.14175264e-01 4.57087632e-01 6.35940953e-01] [5.42912368e-01 4.57087632e-01 6.35940953e-01] [4.57087632e-01 9.14175264e-01 1.35940953e-01] [8.58247361e-02 5.42912368e-01 1.35940953e-01] [4.57087632e-01 5.42912368e-01 1.35940953e-01] [8.58247361e-02 5.42912368e-01 3.64059047e-01] [4.57087632e-01 9.14175264e-01 3.64059047e-01] [4.57087632e-01 5.42912368e-01 3.64059047e-01] [9.14175264e-01 4.57087632e-01 8.64059047e-01] [5.42912368e-01 8.58247361e-02 8.64059047e-01] [5.42912368e-01 4.57087632e-01 8.64059047e-01] [8.77468429e-01 7.54936859e-01 1.39779213e-01] [2.45063141e-01 1.22531571e-01 1.39779213e-01] [8.77468429e-01 1.22531571e-01 1.39779213e-01] [1.22531571e-01 2.45063141e-01 6.39779213e-01] [7.54936859e-01 8.77468429e-01 6.39779213e-01] [1.22531571e-01 8.77468429e-01 6.39779213e-01] [7.54936859e-01 8.77468429e-01 8.60220787e-01] [1.22531571e-01 2.45063141e-01 8.60220787e-01] [1.22531571e-01 8.77468429e-01 8.60220787e-01] [2.45063141e-01 1.22531571e-01 3.60220787e-01] [8.77468429e-01 7.54936859e-01 3.60220787e-01] [8.77468429e-01 1.22531571e-01 3.60220787e-01] [2.78077835e-01 9.50490732e-01 6.54740837e-02] [4.95092682e-02 3.27587103e-01 6.54740837e-02] [6.72412897e-01 7.21922165e-01 6.54740837e-02] [7.21922165e-01 4.95092682e-02 5.65474084e-01] [9.50490732e-01 6.72412897e-01 5.65474084e-01] [3.27587103e-01 2.78077835e-01 5.65474084e-01] [9.50490732e-01 2.78077835e-01 9.34525916e-01] [3.27587103e-01 4.95092682e-02 9.34525916e-01] [7.21922165e-01 6.72412897e-01 9.34525916e-01] [4.95092682e-02 7.21922165e-01 4.34525916e-01] [6.72412897e-01 9.50490732e-01 4.34525916e-01] [2.78077835e-01 3.27587103e-01 4.34525916e-01] [7.21922165e-01 4.95092682e-02 9.34525916e-01] [9.50490732e-01 6.72412897e-01 9.34525916e-01] [3.27587103e-01 2.78077835e-01 9.34525916e-01] [2.78077835e-01 9.50490732e-01 4.34525916e-01] [4.95092682e-02 3.27587103e-01 4.34525916e-01] [6.72412897e-01 7.21922165e-01 4.34525916e-01] [4.95092682e-02 7.21922165e-01 6.54740837e-02] [6.72412897e-01 9.50490732e-01 6.54740837e-02] [2.78077835e-01 3.27587103e-01 6.54740837e-02] [9.50490732e-01 2.78077835e-01 5.65474084e-01] [3.27587103e-01 4.95092682e-02 5.65474084e-01] [7.21922165e-01 6.72412897e-01 5.65474084e-01]] cellpar = Cell([[10.354640647712829, -4.113808985895102e-18, -6.92271571013481e-38], [-5.1773203238564145, 8.967381847978254, 8.629260341887231e-38], [-5.573589526246703e-37, 2.2089054975735473e-36, 16.96635141900039]]) forces = [[ 4.08418560e-30 -2.35800565e-30 -6.15529877e-10] [-3.23331360e-30 3.24225777e-30 -6.15529877e-10] [-5.44558080e-30 2.35800565e-30 6.15529877e-10] [ 2.04209280e-30 -1.17900283e-30 6.15529877e-10] [-6.80697600e-31 -1.16693689e-46 -8.98388114e-10] [ 1.02104640e-30 -5.89501414e-31 -8.98388114e-10] [ 8.50871999e-31 -2.94750707e-31 8.98388114e-10] [-3.40348800e-31 -5.89501414e-31 8.98388114e-10] [-1.06168709e-26 -2.58110995e-10 -1.48749376e-48] [ 2.23530679e-10 1.29055498e-10 -2.78835236e-31] [-2.23530679e-10 1.29055498e-10 2.23818729e-48] [ 1.06168709e-26 2.58110995e-10 -1.39417618e-31] [-2.23530679e-10 -1.29055498e-10 2.78835236e-31] [ 2.23530679e-10 -1.29055498e-10 -2.23818729e-48] [ 1.72854730e-25 2.88510871e-09 1.66268825e-47] [-2.49857743e-09 -1.44255435e-09 8.39108942e-48] [ 2.49857743e-09 -1.44255435e-09 -2.50179719e-47] [ 3.39404233e-26 -2.88510871e-09 -1.66268825e-47] [ 2.49857743e-09 1.44255435e-09 -8.39108942e-48] [-2.49857743e-09 1.44255435e-09 2.50179719e-47] [-1.22421402e-25 1.38142863e-09 -1.85763004e-09] [-1.19635228e-09 -6.90714313e-10 -1.85763004e-09] [ 1.19635228e-09 -6.90714313e-10 -1.85763004e-09] [-1.14091920e-26 -1.38142863e-09 -1.85763004e-09] [ 1.19635228e-09 6.90714313e-10 -1.85763004e-09] [-1.19635228e-09 6.90714313e-10 -1.85763004e-09] [ 1.19635228e-09 6.90714313e-10 1.85763004e-09] [ 1.90238251e-26 -1.38142863e-09 1.85763004e-09] [-1.19635228e-09 6.90714313e-10 1.85763004e-09] [-1.19635228e-09 -6.90714313e-10 1.85763004e-09] [-2.56251995e-25 1.38142863e-09 1.85763004e-09] [ 1.19635228e-09 -6.90714313e-10 1.85763004e-09] [ 1.44273515e-25 7.69178067e-10 -5.30732680e-10] [-6.66127746e-10 -3.84589033e-10 -5.30732680e-10] [ 6.66127746e-10 -3.84589033e-10 -5.30732680e-10] [-1.04429212e-26 -7.69178067e-10 -5.30732680e-10] [ 6.66127746e-10 3.84589033e-10 -5.30732680e-10] [-6.66127746e-10 3.84589033e-10 -5.30732680e-10] [ 6.66127746e-10 3.84589033e-10 5.30732680e-10] [-6.21417094e-26 -7.69178067e-10 5.30732680e-10] [-6.66127746e-10 3.84589033e-10 5.30732680e-10] [-6.66127746e-10 -3.84589033e-10 5.30732680e-10] [ 1.04429212e-26 7.69178067e-10 5.30732680e-10] [ 6.66127746e-10 -3.84589033e-10 5.30732680e-10] [ 1.17480727e-09 1.48486724e-09 -1.60303843e-09] [-1.87333639e-09 2.74979318e-10 -1.60303843e-09] [ 6.98529120e-10 -1.75984656e-09 -1.60303843e-09] [-1.17480727e-09 -1.48486724e-09 -1.60303843e-09] [ 1.87333639e-09 -2.74979318e-10 -1.60303843e-09] [-6.98529120e-10 1.75984656e-09 -1.60303843e-09] [ 6.98529120e-10 1.75984656e-09 1.60303843e-09] [ 1.17480727e-09 -1.48486724e-09 1.60303843e-09] [-1.87333639e-09 -2.74979318e-10 1.60303843e-09] [-6.98529120e-10 -1.75984656e-09 1.60303843e-09] [-1.17480727e-09 1.48486724e-09 1.60303843e-09] [ 1.87333639e-09 2.74979318e-10 1.60303843e-09] [-1.17480727e-09 -1.48486724e-09 1.60303843e-09] [ 1.87333639e-09 -2.74979318e-10 1.60303843e-09] [-6.98529120e-10 1.75984656e-09 1.60303843e-09] [ 1.17480727e-09 1.48486724e-09 1.60303843e-09] [-1.87333639e-09 2.74979318e-10 1.60303843e-09] [ 6.98529120e-10 -1.75984656e-09 1.60303843e-09] [-6.98529120e-10 -1.75984656e-09 -1.60303843e-09] [-1.17480727e-09 1.48486724e-09 -1.60303843e-09] [ 1.87333639e-09 2.74979318e-10 -1.60303843e-09] [ 6.98529120e-10 1.75984656e-09 -1.60303843e-09] [ 1.17480727e-09 -1.48486724e-09 -1.60303843e-09] [-1.87333639e-09 -2.74979318e-10 -1.60303843e-09]] stress = [-1.44964206e-11 -1.44964206e-11 5.06634393e-11 -5.40101122e-35 2.80644775e-34 2.08884904e-27] energy per atom = -4.583946240476941 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0