element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:39:35 -415.131561 1.583580 BFGS: 1 15:39:36 -415.486516 0.574406 BFGS: 2 15:39:36 -415.607128 0.243994 BFGS: 3 15:39:36 -415.628841 0.169348 BFGS: 4 15:39:36 -415.657729 0.116921 BFGS: 5 15:39:37 -415.673970 0.113830 BFGS: 6 15:39:37 -415.682540 0.101901 BFGS: 7 15:39:37 -415.685057 0.104677 BFGS: 8 15:39:38 -415.686337 0.106869 BFGS: 9 15:39:38 -415.687375 0.107480 BFGS: 10 15:39:38 -415.688277 0.106093 BFGS: 11 15:39:38 -415.689047 0.103291 BFGS: 12 15:39:39 -415.689928 0.099464 BFGS: 13 15:39:39 -415.691230 0.094181 BFGS: 14 15:39:39 -415.693129 0.087366 BFGS: 15 15:39:40 -415.695388 0.080214 BFGS: 16 15:39:40 -415.697546 0.074068 BFGS: 17 15:39:40 -415.699548 0.068230 BFGS: 18 15:39:41 -415.701710 0.060349 BFGS: 19 15:39:41 -415.704085 0.078386 BFGS: 20 15:39:41 -415.706289 0.071443 BFGS: 21 15:39:42 -415.708018 0.041744 BFGS: 22 15:39:42 -415.709348 0.035007 BFGS: 23 15:39:42 -415.710391 0.031322 BFGS: 24 15:39:42 -415.711083 0.032186 BFGS: 25 15:39:43 -415.711467 0.032698 BFGS: 26 15:39:43 -415.711721 0.032784 BFGS: 27 15:39:43 -415.711969 0.032466 BFGS: 28 15:39:44 -415.712255 0.031722 BFGS: 29 15:39:44 -415.712575 0.030675 BFGS: 30 15:39:44 -415.712878 0.029701 BFGS: 31 15:39:44 -415.713098 0.029217 BFGS: 32 15:39:45 -415.713235 0.029155 BFGS: 33 15:39:45 -415.713356 0.029097 BFGS: 34 15:39:45 -415.713554 0.028600 BFGS: 35 15:39:46 -415.713944 0.026745 BFGS: 36 15:39:46 -415.714635 0.030004 BFGS: 37 15:39:46 -415.715511 0.026803 BFGS: 38 15:39:46 -415.716157 0.019468 BFGS: 39 15:39:47 -415.716448 0.014323 BFGS: 40 15:39:47 -415.716605 0.010880 BFGS: 41 15:39:47 -415.716767 0.012289 BFGS: 42 15:39:47 -415.716897 0.008558 BFGS: 43 15:39:48 -415.716946 0.002860 BFGS: 44 15:39:48 -415.716953 0.001046 BFGS: 45 15:39:48 -415.716953 0.000404 BFGS: 46 15:39:49 -415.716953 0.000385 BFGS: 47 15:39:49 -415.716954 0.000380 BFGS: 48 15:39:49 -415.716954 0.000383 BFGS: 49 15:39:49 -415.716954 0.000385 BFGS: 50 15:39:50 -415.716954 0.000384 BFGS: 51 15:39:50 -415.716954 0.000379 BFGS: 52 15:39:50 -415.716954 0.000374 BFGS: 53 15:39:50 -415.716954 0.000453 BFGS: 54 15:39:51 -415.716954 0.000355 BFGS: 55 15:39:51 -415.716954 0.000254 BFGS: 56 15:39:51 -415.716954 0.000243 BFGS: 57 15:39:51 -415.716954 0.000249 BFGS: 58 15:39:52 -415.716954 0.000400 BFGS: 59 15:39:52 -415.716954 0.000539 BFGS: 60 15:39:52 -415.716954 0.000538 BFGS: 61 15:39:53 -415.716954 0.000312 BFGS: 62 15:39:53 -415.716954 0.000076 BFGS: 63 15:39:53 -415.716955 0.000013 BFGS: 64 15:39:53 -415.716955 0.000005 BFGS: 65 15:39:54 -415.716955 0.000001 BFGS: 66 15:39:54 -415.716955 0.000000 BFGS: 67 15:39:54 -415.716955 0.000000 BFGS: 68 15:39:54 -415.716955 0.000000 Minimization converged after 68 steps. Maximum force component: 2.609620380900069e-09 eV/Angstrom Maximum stress component: 1.1408023694973237e-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', '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 1.44941352e-01 2.50000000e-01] [0.00000000e+00 8.55058648e-01 7.50000000e-01] [5.00000000e-01 6.44941352e-01 2.50000000e-01] [5.00000000e-01 3.55058648e-01 7.50000000e-01] [3.98529260e-01 1.38122874e-16 0.00000000e+00] [6.01470740e-01 1.38122874e-16 5.00000000e-01] [8.98529260e-01 5.00000000e-01 0.00000000e+00] [1.01470740e-01 5.00000000e-01 5.00000000e-01] [6.01470740e-01 1.38122874e-16 7.42217350e-37] [3.98529260e-01 1.38122874e-16 5.00000000e-01] [1.01470740e-01 5.00000000e-01 2.02405434e-37] [8.98529260e-01 5.00000000e-01 5.00000000e-01] [1.59675256e-36 7.54165161e-01 5.58703464e-01] [0.00000000e+00 2.45834839e-01 5.87034644e-02] [1.58049575e-36 7.54165161e-01 9.41296536e-01] [2.23486417e-36 2.45834839e-01 4.41296536e-01] [5.00000000e-01 2.54165161e-01 5.58703464e-01] [5.00000000e-01 7.45834839e-01 5.87034644e-02] [5.00000000e-01 2.54165161e-01 9.41296536e-01] [5.00000000e-01 7.45834839e-01 4.41296536e-01] [0.00000000e+00 5.82370847e-01 6.27334511e-01] [1.99587212e-36 4.17629153e-01 1.27334511e-01] [0.00000000e+00 5.82370847e-01 8.72665489e-01] [1.20800479e-36 4.17629153e-01 3.72665489e-01] [5.00000000e-01 8.23708471e-02 6.27334511e-01] [5.00000000e-01 9.17629153e-01 1.27334511e-01] [5.00000000e-01 8.23708471e-02 8.72665489e-01] [5.00000000e-01 9.17629153e-01 3.72665489e-01] [1.15590575e-01 4.39758266e-02 2.50000000e-01] [8.84409425e-01 9.56024173e-01 7.50000000e-01] [8.84409425e-01 4.39758266e-02 2.50000000e-01] [1.15590575e-01 9.56024173e-01 7.50000000e-01] [6.15590575e-01 5.43975827e-01 2.50000000e-01] [3.84409425e-01 4.56024173e-01 7.50000000e-01] [3.84409425e-01 5.43975827e-01 2.50000000e-01] [6.15590575e-01 4.56024173e-01 7.50000000e-01] [4.29547968e-01 3.71993466e-01 2.50000000e-01] [5.70452032e-01 6.28006534e-01 7.50000000e-01] [5.70452032e-01 3.71993466e-01 2.50000000e-01] [4.29547968e-01 6.28006534e-01 7.50000000e-01] [9.29547968e-01 8.71993466e-01 2.50000000e-01] [7.04520321e-02 1.28006534e-01 7.50000000e-01] [7.04520321e-02 8.71993466e-01 2.50000000e-01] [9.29547968e-01 1.28006534e-01 7.50000000e-01] [6.18358512e-01 2.88492924e-01 4.39733225e-01] [3.81641488e-01 7.11507076e-01 9.39733225e-01] [3.81641488e-01 2.88492924e-01 6.02667746e-02] [6.18358512e-01 7.11507076e-01 5.60266775e-01] [1.18358512e-01 7.88492924e-01 4.39733225e-01] [8.81641488e-01 2.11507076e-01 9.39733225e-01] [8.81641488e-01 7.88492924e-01 6.02667746e-02] [1.18358512e-01 2.11507076e-01 5.60266775e-01] [3.81641488e-01 7.11507076e-01 5.60266775e-01] [6.18358512e-01 2.88492924e-01 6.02667746e-02] [6.18358512e-01 7.11507076e-01 9.39733225e-01] [3.81641488e-01 2.88492924e-01 4.39733225e-01] [8.81641488e-01 2.11507076e-01 5.60266775e-01] [1.18358512e-01 7.88492924e-01 6.02667746e-02] [1.18358512e-01 2.11507076e-01 9.39733225e-01] [8.81641488e-01 7.88492924e-01 4.39733225e-01] [6.76352666e-01 1.24333659e-01 3.72019990e-01] [3.23647334e-01 8.75666341e-01 8.72019990e-01] [3.23647334e-01 1.24333659e-01 1.27980010e-01] [6.76352666e-01 8.75666341e-01 6.27980010e-01] [1.76352666e-01 6.24333659e-01 3.72019990e-01] [8.23647334e-01 3.75666341e-01 8.72019990e-01] [8.23647334e-01 6.24333659e-01 1.27980010e-01] [1.76352666e-01 3.75666341e-01 6.27980010e-01] [3.23647334e-01 8.75666341e-01 6.27980010e-01] [6.76352666e-01 1.24333659e-01 1.27980010e-01] [6.76352666e-01 8.75666341e-01 8.72019990e-01] [3.23647334e-01 1.24333659e-01 3.72019990e-01] [8.23647334e-01 3.75666341e-01 6.27980010e-01] [1.76352666e-01 6.24333659e-01 1.27980010e-01] [1.76352666e-01 3.75666341e-01 8.72019990e-01] [8.23647334e-01 6.24333659e-01 3.72019990e-01] [8.09058571e-01 8.02633346e-02 4.41188411e-01] [1.90941429e-01 9.19736665e-01 9.41188411e-01] [1.90941429e-01 8.02633346e-02 5.88115892e-02] [8.09058571e-01 9.19736665e-01 5.58811589e-01] [3.09058571e-01 5.80263335e-01 4.41188411e-01] [6.90941429e-01 4.19736665e-01 9.41188411e-01] [6.90941429e-01 5.80263335e-01 5.88115892e-02] [3.09058571e-01 4.19736665e-01 5.58811589e-01] [1.90941429e-01 9.19736665e-01 5.58811589e-01] [8.09058571e-01 8.02633346e-02 5.88115892e-02] [8.09058571e-01 9.19736665e-01 9.41188411e-01] [1.90941429e-01 8.02633346e-02 4.41188411e-01] [6.90941429e-01 4.19736665e-01 5.58811589e-01] [3.09058571e-01 5.80263335e-01 5.88115892e-02] [3.09058571e-01 4.19736665e-01 9.41188411e-01] [6.90941429e-01 5.80263335e-01 4.41188411e-01]] cellpar = Cell([[16.70856785710031, -4.698797760469829e-37, 0.0], [-6.656889558095359e-38, 12.869444703986774, 0.0], [0.0, 0.0, 10.040310329559603]]) forces = [[ 5.67077732e-48 -1.09630413e-09 0.00000000e+00] [-5.67077732e-48 1.09630413e-09 -1.23756380e-31] [ 5.67077732e-48 -1.09630413e-09 0.00000000e+00] [-5.67077732e-48 1.09630413e-09 6.18781898e-32] [-1.23379016e-09 7.93140766e-32 0.00000000e+00] [ 1.23379016e-09 -3.17256306e-31 -2.47512759e-31] [-1.23379016e-09 3.46967525e-47 0.00000000e+00] [ 1.23379016e-09 -3.17256306e-31 -2.32043212e-31] [ 1.23379016e-09 -7.93140766e-32 0.00000000e+00] [-1.23379016e-09 1.58628153e-31 2.47512759e-31] [ 1.23379016e-09 1.58628153e-31 0.00000000e+00] [-1.23379016e-09 3.17256306e-31 2.16573664e-31] [-4.82760128e-48 9.33296957e-10 1.87549519e-09] [ 4.82760128e-48 -9.33296957e-10 1.87549519e-09] [-4.82760128e-48 9.33296957e-10 -1.87549519e-09] [ 4.82760128e-48 -9.33296957e-10 -1.87549519e-09] [-2.05948999e-31 9.33296957e-10 1.87549519e-09] [ 4.82760128e-48 -9.33296957e-10 1.87549519e-09] [-4.82760128e-48 9.33296957e-10 -1.87549519e-09] [ 4.82760128e-48 -9.33296957e-10 -1.87549519e-09] [ 2.05948999e-31 -1.65446144e-09 -9.55694274e-10] [ 1.02974500e-31 1.65446144e-09 -9.55694274e-10] [-2.05948999e-31 -1.65446144e-09 9.55694274e-10] [-8.55791944e-48 1.65446144e-09 9.55694274e-10] [ 8.55791944e-48 -1.65446144e-09 -9.55694274e-10] [-8.55791944e-48 1.65446144e-09 -9.55694274e-10] [ 8.55791944e-48 -1.65446144e-09 9.55694274e-10] [-8.55791944e-48 1.65446144e-09 9.55694274e-10] [-2.60962038e-09 -5.04477710e-11 0.00000000e+00] [ 2.60962038e-09 5.04477710e-11 0.00000000e+00] [ 2.60962038e-09 -5.04477710e-11 0.00000000e+00] [-2.60962038e-09 5.04477710e-11 0.00000000e+00] [-2.60962038e-09 -5.04477710e-11 0.00000000e+00] [ 2.60962038e-09 5.04477710e-11 0.00000000e+00] [ 2.60962038e-09 -5.04477710e-11 0.00000000e+00] [-2.60962038e-09 5.04477710e-11 0.00000000e+00] [ 1.10105297e-09 -9.19591582e-11 0.00000000e+00] [-1.10105297e-09 9.19591582e-11 0.00000000e+00] [-1.10105297e-09 -9.19591582e-11 -9.90051037e-31] [ 1.10105297e-09 9.19591582e-11 0.00000000e+00] [ 1.10105297e-09 -9.19591582e-11 7.42538278e-31] [-1.10105297e-09 9.19591582e-11 -4.95025518e-31] [-1.10105297e-09 -9.19591582e-11 -7.42538278e-31] [ 1.10105297e-09 9.19591582e-11 4.95025518e-31] [ 1.41112571e-09 8.27823804e-10 -1.24155694e-09] [-1.41112571e-09 -8.27823804e-10 -1.24155694e-09] [-1.41112571e-09 8.27823804e-10 1.24155694e-09] [ 1.41112571e-09 -8.27823804e-10 1.24155694e-09] [ 1.41112571e-09 8.27823804e-10 -1.24155694e-09] [-1.41112571e-09 -8.27823804e-10 -1.24155694e-09] [-1.41112571e-09 8.27823804e-10 1.24155694e-09] [ 1.41112571e-09 -8.27823804e-10 1.24155694e-09] [-1.41112571e-09 -8.27823804e-10 1.24155694e-09] [ 1.41112571e-09 8.27823804e-10 1.24155694e-09] [ 1.41112571e-09 -8.27823804e-10 -1.24155694e-09] [-1.41112571e-09 8.27823804e-10 -1.24155694e-09] [-1.41112571e-09 -8.27823804e-10 1.24155694e-09] [ 1.41112571e-09 8.27823804e-10 1.24155694e-09] [ 1.41112571e-09 -8.27823804e-10 -1.24155694e-09] [-1.41112571e-09 8.27823804e-10 -1.24155694e-09] [-1.14912002e-09 -7.61738166e-10 5.15537002e-10] [ 1.14912002e-09 7.61738166e-10 5.15537002e-10] [ 1.14912002e-09 -7.61738166e-10 -5.15537002e-10] [-1.14912002e-09 7.61738166e-10 -5.15537002e-10] [-1.14912002e-09 -7.61738166e-10 5.15537002e-10] [ 1.14912002e-09 7.61738166e-10 5.15537002e-10] [ 1.14912002e-09 -7.61738166e-10 -5.15537002e-10] [-1.14912002e-09 7.61738166e-10 -5.15537002e-10] [ 1.14912002e-09 7.61738166e-10 -5.15537002e-10] [-1.14912002e-09 -7.61738166e-10 -5.15537002e-10] [-1.14912002e-09 7.61738166e-10 5.15537002e-10] [ 1.14912002e-09 -7.61738166e-10 5.15537002e-10] [ 1.14912002e-09 7.61738166e-10 -5.15537002e-10] [-1.14912002e-09 -7.61738166e-10 -5.15537002e-10] [-1.14912002e-09 7.61738166e-10 5.15537002e-10] [ 1.14912002e-09 -7.61738166e-10 5.15537002e-10] [-5.63821839e-10 -1.72124807e-10 -4.94297311e-10] [ 5.63821839e-10 1.72124807e-10 -4.94297311e-10] [ 5.63821839e-10 -1.72124807e-10 4.94297311e-10] [-5.63821839e-10 1.72124807e-10 4.94297311e-10] [-5.63821839e-10 -1.72124807e-10 -4.94297311e-10] [ 5.63821839e-10 1.72124807e-10 -4.94297311e-10] [ 5.63821839e-10 -1.72124807e-10 4.94297311e-10] [-5.63821839e-10 1.72124807e-10 4.94297311e-10] [ 5.63821839e-10 1.72124807e-10 4.94297311e-10] [-5.63821839e-10 -1.72124807e-10 4.94297311e-10] [-5.63821839e-10 1.72124807e-10 -4.94297311e-10] [ 5.63821839e-10 -1.72124807e-10 -4.94297311e-10] [ 5.63821839e-10 1.72124807e-10 4.94297311e-10] [-5.63821839e-10 -1.72124807e-10 4.94297311e-10] [-5.63821839e-10 1.72124807e-10 -4.94297311e-10] [ 5.63821839e-10 -1.72124807e-10 -4.94297311e-10]] stress = [-6.21273771e-12 -5.96262557e-12 1.14080237e-11 0.00000000e+00 0.00000000e+00 -1.38387667e-50] energy per atom = -4.518662548940476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0