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: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 15:46:45 -310.688071 0.299867 BFGS: 1 15:46:46 -310.713467 0.296215 BFGS: 2 15:46:47 -310.782946 0.269307 BFGS: 3 15:46:48 -310.788589 0.264292 BFGS: 4 15:46:49 -310.814839 0.230580 BFGS: 5 15:46:50 -310.825108 0.217569 BFGS: 6 15:46:52 -310.848238 0.191452 BFGS: 7 15:46:53 -310.869313 0.169059 BFGS: 8 15:46:55 -310.888438 0.143584 BFGS: 9 15:46:57 -310.905414 0.144121 BFGS: 10 15:46:58 -310.920466 0.123676 BFGS: 11 15:46:59 -310.934349 0.128395 BFGS: 12 15:47:01 -310.947996 0.110520 BFGS: 13 15:47:02 -310.961849 0.090999 BFGS: 14 15:47:03 -310.973066 0.105141 BFGS: 15 15:47:04 -310.978041 0.085468 BFGS: 16 15:47:05 -310.979980 0.036804 BFGS: 17 15:47:07 -310.980446 0.020416 BFGS: 18 15:47:08 -310.980733 0.016842 BFGS: 19 15:47:09 -310.980938 0.020782 BFGS: 20 15:47:11 -310.981061 0.014309 BFGS: 21 15:47:12 -310.981112 0.013887 BFGS: 22 15:47:13 -310.981127 0.013137 BFGS: 23 15:47:15 -310.981134 0.012486 BFGS: 24 15:47:16 -310.981145 0.011706 BFGS: 25 15:47:18 -310.981165 0.010578 BFGS: 26 15:47:20 -310.981209 0.008908 BFGS: 27 15:47:21 -310.981288 0.012650 BFGS: 28 15:47:21 -310.981404 0.015115 BFGS: 29 15:47:21 -310.981516 0.012881 BFGS: 30 15:47:21 -310.981583 0.007270 BFGS: 31 15:47:22 -310.981612 0.004469 BFGS: 32 15:47:24 -310.981626 0.004351 BFGS: 33 15:47:25 -310.981635 0.003094 BFGS: 34 15:47:26 -310.981639 0.002013 BFGS: 35 15:47:27 -310.981641 0.000856 BFGS: 36 15:47:28 -310.981641 0.000342 BFGS: 37 15:47:29 -310.981641 0.000204 BFGS: 38 15:47:30 -310.981641 0.000107 BFGS: 39 15:47:31 -310.981641 0.000041 BFGS: 40 15:47:32 -310.981641 0.000010 BFGS: 41 15:47:33 -310.981641 0.000005 BFGS: 42 15:47:34 -310.981641 0.000002 BFGS: 43 15:47:35 -310.981641 0.000001 BFGS: 44 15:47:36 -310.981641 0.000000 BFGS: 45 15:47:37 -310.981641 0.000000 BFGS: 46 15:47:38 -310.981641 0.000000 BFGS: 47 15:47:38 -310.981641 0.000000 BFGS: 48 15:47:39 -310.981641 0.000000 Minimization converged after 48 steps. Maximum force component: 5.5861990658212504e-09 eV/Angstrom Maximum stress component: 5.0798426957150595e-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 3.17734488e-01] [3.32779594e-36 0.00000000e+00 8.17734488e-01] [3.61955711e-35 2.38654715e-37 6.82265512e-01] [6.84902876e-36 4.92923768e-35 1.82265512e-01] [3.33333333e-01 6.66666667e-01 3.19363760e-01] [6.66666667e-01 3.33333333e-01 8.19363760e-01] [6.66666667e-01 3.33333333e-01 6.80636240e-01] [3.33333333e-01 6.66666667e-01 1.80636240e-01] [5.33937311e-01 6.78746218e-02 2.50000000e-01] [9.32125378e-01 4.66062689e-01 2.50000000e-01] [5.33937311e-01 4.66062689e-01 2.50000000e-01] [4.66062689e-01 9.32125378e-01 7.50000000e-01] [6.78746218e-02 5.33937311e-01 7.50000000e-01] [4.66062689e-01 5.33937311e-01 7.50000000e-01] [7.97797219e-01 5.95594439e-01 2.50000000e-01] [4.04405561e-01 2.02202781e-01 2.50000000e-01] [7.97797219e-01 2.02202781e-01 2.50000000e-01] [2.02202781e-01 4.04405561e-01 7.50000000e-01] [5.95594439e-01 7.97797219e-01 7.50000000e-01] [2.02202781e-01 7.97797219e-01 7.50000000e-01] [5.42629539e-01 8.52590789e-02 6.35345454e-01] [9.14740921e-01 4.57370461e-01 6.35345454e-01] [5.42629539e-01 4.57370461e-01 6.35345454e-01] [4.57370461e-01 9.14740921e-01 1.35345454e-01] [8.52590789e-02 5.42629539e-01 1.35345454e-01] [4.57370461e-01 5.42629539e-01 1.35345454e-01] [8.52590789e-02 5.42629539e-01 3.64654546e-01] [4.57370461e-01 9.14740921e-01 3.64654546e-01] [4.57370461e-01 5.42629539e-01 3.64654546e-01] [9.14740921e-01 4.57370461e-01 8.64654546e-01] [5.42629539e-01 8.52590789e-02 8.64654546e-01] [5.42629539e-01 4.57370461e-01 8.64654546e-01] [8.76947537e-01 7.53895073e-01 1.39364942e-01] [2.46104927e-01 1.23052463e-01 1.39364942e-01] [8.76947537e-01 1.23052463e-01 1.39364942e-01] [1.23052463e-01 2.46104927e-01 6.39364942e-01] [7.53895073e-01 8.76947537e-01 6.39364942e-01] [1.23052463e-01 8.76947537e-01 6.39364942e-01] [7.53895073e-01 8.76947537e-01 8.60635058e-01] [1.23052463e-01 2.46104927e-01 8.60635058e-01] [1.23052463e-01 8.76947537e-01 8.60635058e-01] [2.46104927e-01 1.23052463e-01 3.60635058e-01] [8.76947537e-01 7.53895073e-01 3.60635058e-01] [8.76947537e-01 1.23052463e-01 3.60635058e-01] [2.79927196e-01 9.50757206e-01 6.49040356e-02] [4.92427939e-02 3.29169990e-01 6.49040356e-02] [6.70830010e-01 7.20072804e-01 6.49040356e-02] [7.20072804e-01 4.92427939e-02 5.64904036e-01] [9.50757206e-01 6.70830010e-01 5.64904036e-01] [3.29169990e-01 2.79927196e-01 5.64904036e-01] [9.50757206e-01 2.79927196e-01 9.35095964e-01] [3.29169990e-01 4.92427939e-02 9.35095964e-01] [7.20072804e-01 6.70830010e-01 9.35095964e-01] [4.92427939e-02 7.20072804e-01 4.35095964e-01] [6.70830010e-01 9.50757206e-01 4.35095964e-01] [2.79927196e-01 3.29169990e-01 4.35095964e-01] [7.20072804e-01 4.92427939e-02 9.35095964e-01] [9.50757206e-01 6.70830010e-01 9.35095964e-01] [3.29169990e-01 2.79927196e-01 9.35095964e-01] [2.79927196e-01 9.50757206e-01 4.35095964e-01] [4.92427939e-02 3.29169990e-01 4.35095964e-01] [6.70830010e-01 7.20072804e-01 4.35095964e-01] [4.92427939e-02 7.20072804e-01 6.49040356e-02] [6.70830010e-01 9.50757206e-01 6.49040356e-02] [2.79927196e-01 3.29169990e-01 6.49040356e-02] [9.50757206e-01 2.79927196e-01 5.64904036e-01] [3.29169990e-01 4.92427939e-02 5.64904036e-01] [7.20072804e-01 6.70830010e-01 5.64904036e-01]] cellpar = Cell([[10.32731180763162, 9.51896718778739e-18, 1.4172404726800432e-37], [-5.16365590381581, 8.943714378211974, -1.4462150742341076e-37], [1.4434042456708337e-36, -2.1786398513070165e-38, 16.931874251063167]]) forces = [[ 1.01835157e-30 -1.76383666e-30 5.58619907e-09] [-2.95958424e-30 -7.53305238e-31 5.58619907e-09] [ 2.43980063e-31 7.53305238e-31 -5.58619907e-09] [ 1.69725261e-30 -5.87945552e-31 -5.58619907e-09] [-1.69725261e-31 5.87945552e-31 4.20439421e-09] [ 7.95587162e-31 -2.75599477e-31 4.20439421e-09] [-4.24313153e-32 -2.20479582e-31 -4.20439421e-09] [-5.09175784e-31 2.93972776e-31 -4.20439421e-09] [ 1.60912169e-25 1.37030402e-09 1.04350732e-31] [-1.18671809e-09 -6.85152009e-10 4.08707032e-31] [ 1.18671809e-09 -6.85152009e-10 2.86964512e-31] [-2.74347926e-26 -1.37030402e-09 1.13010001e-47] [ 1.18671809e-09 6.85152009e-10 1.06351020e-47] [-1.18671809e-09 6.85152009e-10 -2.19361021e-47] [ 4.54295880e-26 7.69472402e-10 1.11307447e-30] [-6.66382648e-10 -3.84736201e-10 -2.78268618e-31] [ 6.66382648e-10 -3.84736201e-10 2.78268618e-31] [ 7.30078886e-26 -7.69472402e-10 1.11307447e-30] [ 6.66382648e-10 3.84736201e-10 5.56537235e-31] [-6.66382648e-10 3.84736201e-10 -1.66961171e-30] [-6.78655020e-26 1.86709006e-09 4.50618444e-10] [-1.61694742e-09 -9.33545031e-10 4.50618444e-10] [ 1.61694742e-09 -9.33545031e-10 4.50618444e-10] [-6.56118747e-26 -1.86709006e-09 4.50618444e-10] [ 1.61694742e-09 9.33545031e-10 4.50618444e-10] [-1.61694742e-09 9.33545031e-10 4.50618444e-10] [ 1.61694742e-09 9.33545031e-10 -4.50618444e-10] [-6.56118747e-26 -1.86709006e-09 -4.50618444e-10] [-1.61694742e-09 9.33545031e-10 -4.50618444e-10] [-1.61694742e-09 -9.33545031e-10 -4.50618444e-10] [ 6.56118747e-26 1.86709006e-09 -4.50618444e-10] [ 1.61694742e-09 -9.33545031e-10 -4.50618444e-10] [-5.86389862e-26 7.07490712e-10 1.34824775e-09] [-6.12704930e-10 -3.53745356e-10 1.34824775e-09] [ 6.12704930e-10 -3.53745356e-10 1.34824775e-09] [ 6.94019789e-27 -7.07490712e-10 1.34824775e-09] [ 6.12704930e-10 3.53745356e-10 1.34824775e-09] [-6.12704930e-10 3.53745356e-10 1.34824775e-09] [ 6.12704930e-10 3.53745356e-10 -1.34824775e-09] [ 5.86389862e-26 -7.07490712e-10 -1.34824775e-09] [-6.12704930e-10 3.53745356e-10 -1.34824775e-09] [-6.12704930e-10 -3.53745356e-10 -1.34824775e-09] [-1.92116363e-25 7.07490712e-10 -1.34824775e-09] [ 6.12704930e-10 -3.53745356e-10 -1.34824775e-09] [-5.84537411e-10 -6.54156264e-10 -5.48153710e-10] [ 8.58784649e-10 -1.79146115e-10 -5.48153710e-10] [-2.74247238e-10 8.33302380e-10 -5.48153710e-10] [ 5.84537411e-10 6.54156264e-10 -5.48153710e-10] [-8.58784649e-10 1.79146115e-10 -5.48153710e-10] [ 2.74247238e-10 -8.33302380e-10 -5.48153710e-10] [-2.74247238e-10 -8.33302380e-10 5.48153710e-10] [-5.84537411e-10 6.54156264e-10 5.48153710e-10] [ 8.58784649e-10 1.79146115e-10 5.48153710e-10] [ 2.74247238e-10 8.33302380e-10 5.48153710e-10] [ 5.84537411e-10 -6.54156264e-10 5.48153710e-10] [-8.58784649e-10 -1.79146115e-10 5.48153710e-10] [ 5.84537411e-10 6.54156264e-10 5.48153710e-10] [-8.58784649e-10 1.79146115e-10 5.48153710e-10] [ 2.74247238e-10 -8.33302380e-10 5.48153710e-10] [-5.84537411e-10 -6.54156264e-10 5.48153710e-10] [ 8.58784649e-10 -1.79146115e-10 5.48153710e-10] [-2.74247238e-10 8.33302380e-10 5.48153710e-10] [ 2.74247238e-10 8.33302380e-10 -5.48153710e-10] [ 5.84537411e-10 -6.54156264e-10 -5.48153710e-10] [-8.58784649e-10 -1.79146115e-10 -5.48153710e-10] [-2.74247238e-10 -8.33302380e-10 -5.48153710e-10] [-5.84537411e-10 6.54156264e-10 -5.48153710e-10] [ 8.58784649e-10 1.79146115e-10 -5.48153710e-10]] stress = [-1.79021077e-12 -1.79021077e-12 -5.07984270e-11 1.30231933e-33 3.75947208e-34 -3.97604406e-28] energy per atom = -4.573259432649803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0