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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== 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 15:38:36 -313.304415 0.4619 BFGS: 1 15:38:36 -313.373098 0.3000 BFGS: 2 15:38:36 -313.429812 0.2528 BFGS: 3 15:38:36 -313.437805 0.2498 BFGS: 4 15:38:37 -313.459730 0.2381 BFGS: 5 15:38:37 -313.465891 0.2324 BFGS: 6 15:38:37 -313.477799 0.2174 BFGS: 7 15:38:37 -313.494308 0.1915 BFGS: 8 15:38:37 -313.513065 0.1610 BFGS: 9 15:38:37 -313.531765 0.1470 BFGS: 10 15:38:37 -313.548818 0.1324 BFGS: 11 15:38:37 -313.562313 0.1155 BFGS: 12 15:38:37 -313.570525 0.0693 BFGS: 13 15:38:37 -313.573748 0.0650 BFGS: 14 15:38:37 -313.578653 0.0705 BFGS: 15 15:38:37 -313.581686 0.0681 BFGS: 16 15:38:37 -313.585185 0.0779 BFGS: 17 15:38:38 -313.587476 0.0547 BFGS: 18 15:38:38 -313.588513 0.0226 BFGS: 19 15:38:38 -313.588775 0.0226 BFGS: 20 15:38:38 -313.588870 0.0228 BFGS: 21 15:38:38 -313.588942 0.0226 BFGS: 22 15:38:38 -313.589006 0.0222 BFGS: 23 15:38:38 -313.589062 0.0218 BFGS: 24 15:38:38 -313.589116 0.0214 BFGS: 25 15:38:38 -313.589168 0.0210 BFGS: 26 15:38:39 -313.589219 0.0207 BFGS: 27 15:38:39 -313.589280 0.0202 BFGS: 28 15:38:39 -313.589382 0.0193 BFGS: 29 15:38:39 -313.589581 0.0234 BFGS: 30 15:38:39 -313.589954 0.0286 BFGS: 31 15:38:39 -313.590481 0.0266 BFGS: 32 15:38:39 -313.590906 0.0147 BFGS: 33 15:38:39 -313.591055 0.0053 BFGS: 34 15:38:39 -313.591077 0.0023 BFGS: 35 15:38:39 -313.591080 0.0017 BFGS: 36 15:38:39 -313.591081 0.0010 BFGS: 37 15:38:39 -313.591081 0.0007 BFGS: 38 15:38:39 -313.591082 0.0007 BFGS: 39 15:38:39 -313.591082 0.0004 BFGS: 40 15:38:39 -313.591082 0.0002 BFGS: 41 15:38:39 -313.591082 0.0001 BFGS: 42 15:38:39 -313.591082 0.0000 BFGS: 43 15:38:39 -313.591082 0.0000 BFGS: 44 15:38:40 -313.591082 0.0000 BFGS: 45 15:38:40 -313.591082 0.0000 BFGS: 46 15:38:40 -313.591082 0.0000 BFGS: 47 15:38:40 -313.591082 0.0000 BFGS: 48 15:38:40 -313.591082 0.0000 BFGS: 49 15:38:40 -313.591082 0.0000 BFGS: 50 15:38:40 -313.591082 0.0000 Minimization converged after 50 steps. Maximum force component: 6.86846060669183e-09 eV/Angstrom Maximum stress component: 5.609600623130444e-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 4.56123255e-35 3.17645531e-01] [6.71740829e-36 1.20914249e-36 8.17645531e-01] [0.00000000e+00 0.00000000e+00 6.82354469e-01] [2.65138878e-35 1.00393742e-35 1.82354469e-01] [3.33333333e-01 6.66666667e-01 3.19038630e-01] [6.66666667e-01 3.33333333e-01 8.19038630e-01] [6.66666667e-01 3.33333333e-01 6.80961370e-01] [3.33333333e-01 6.66666667e-01 1.80961370e-01] [5.33244275e-01 6.64885510e-02 2.50000000e-01] [9.33511449e-01 4.66755725e-01 2.50000000e-01] [5.33244275e-01 4.66755725e-01 2.50000000e-01] [4.66755725e-01 9.33511449e-01 7.50000000e-01] [6.64885510e-02 5.33244275e-01 7.50000000e-01] [4.66755725e-01 5.33244275e-01 7.50000000e-01] [7.98043666e-01 5.96087333e-01 2.50000000e-01] [4.03912667e-01 2.01956334e-01 2.50000000e-01] [7.98043666e-01 2.01956334e-01 2.50000000e-01] [2.01956334e-01 4.03912667e-01 7.50000000e-01] [5.96087333e-01 7.98043666e-01 7.50000000e-01] [2.01956334e-01 7.98043666e-01 7.50000000e-01] [5.42799566e-01 8.55991322e-02 6.35925847e-01] [9.14400868e-01 4.57200434e-01 6.35925847e-01] [5.42799566e-01 4.57200434e-01 6.35925847e-01] [4.57200434e-01 9.14400868e-01 1.35925847e-01] [8.55991322e-02 5.42799566e-01 1.35925847e-01] [4.57200434e-01 5.42799566e-01 1.35925847e-01] [8.55991322e-02 5.42799566e-01 3.64074153e-01] [4.57200434e-01 9.14400868e-01 3.64074153e-01] [4.57200434e-01 5.42799566e-01 3.64074153e-01] [9.14400868e-01 4.57200434e-01 8.64074153e-01] [5.42799566e-01 8.55991322e-02 8.64074153e-01] [5.42799566e-01 4.57200434e-01 8.64074153e-01] [8.76894334e-01 7.53788667e-01 1.39313125e-01] [2.46211333e-01 1.23105666e-01 1.39313125e-01] [8.76894334e-01 1.23105666e-01 1.39313125e-01] [1.23105666e-01 2.46211333e-01 6.39313125e-01] [7.53788667e-01 8.76894334e-01 6.39313125e-01] [1.23105666e-01 8.76894334e-01 6.39313125e-01] [7.53788667e-01 8.76894334e-01 8.60686875e-01] [1.23105666e-01 2.46211333e-01 8.60686875e-01] [1.23105666e-01 8.76894334e-01 8.60686875e-01] [2.46211333e-01 1.23105666e-01 3.60686875e-01] [8.76894334e-01 7.53788667e-01 3.60686875e-01] [8.76894334e-01 1.23105666e-01 3.60686875e-01] [2.79526322e-01 9.50049914e-01 6.50039012e-02] [4.99500864e-02 3.29476408e-01 6.50039012e-02] [6.70523592e-01 7.20473678e-01 6.50039012e-02] [7.20473678e-01 4.99500864e-02 5.65003901e-01] [9.50049914e-01 6.70523592e-01 5.65003901e-01] [3.29476408e-01 2.79526322e-01 5.65003901e-01] [9.50049914e-01 2.79526322e-01 9.34996099e-01] [3.29476408e-01 4.99500864e-02 9.34996099e-01] [7.20473678e-01 6.70523592e-01 9.34996099e-01] [4.99500864e-02 7.20473678e-01 4.34996099e-01] [6.70523592e-01 9.50049914e-01 4.34996099e-01] [2.79526322e-01 3.29476408e-01 4.34996099e-01] [7.20473678e-01 4.99500864e-02 9.34996099e-01] [9.50049914e-01 6.70523592e-01 9.34996099e-01] [3.29476408e-01 2.79526322e-01 9.34996099e-01] [2.79526322e-01 9.50049914e-01 4.34996099e-01] [4.99500864e-02 3.29476408e-01 4.34996099e-01] [6.70523592e-01 7.20473678e-01 4.34996099e-01] [4.99500864e-02 7.20473678e-01 6.50039012e-02] [6.70523592e-01 9.50049914e-01 6.50039012e-02] [2.79526322e-01 3.29476408e-01 6.50039012e-02] [9.50049914e-01 2.79526322e-01 5.65003901e-01] [3.29476408e-01 4.99500864e-02 5.65003901e-01] [7.20473678e-01 6.70523592e-01 5.65003901e-01]] cellpar = Cell([[10.33777531424377, 1.162250109172228e-17, -1.0412588853301798e-37], [-5.168887657121885, 8.952776040750772, -6.0618216950867515e-37], [-4.4023713025383696e-38, 5.159660393985028e-36, 16.98087554373441]]) forces = [[ 8.49486124e-32 4.41405938e-31 6.07361171e-09] [ 5.30928828e-31 -3.31054454e-31 6.07361171e-09] [ 5.94640287e-31 -4.41405938e-31 -6.07361171e-09] [-2.12371531e-31 -2.20702969e-31 -6.07361171e-09] [-3.39794450e-31 -2.94270625e-31 6.86846061e-09] [-7.00826052e-31 3.31054454e-31 6.86846061e-09] [-6.37114593e-31 4.41405938e-31 -6.86846061e-09] [-1.69897225e-31 5.88541251e-31 -6.86846061e-09] [-1.58472108e-26 1.01514479e-09 1.39536967e-31] [-8.79141178e-10 -5.07572396e-10 4.61738558e-47] [ 8.79141178e-10 -5.07572396e-10 2.84637869e-47] [-1.17765404e-25 -1.01514479e-09 7.46376427e-47] [ 8.79141178e-10 5.07572396e-10 -4.61738558e-47] [-8.79141178e-10 5.07572396e-10 -2.84637869e-47] [ 8.85156112e-26 1.19575722e-09 1.39536967e-31] [-1.03555613e-09 -5.97878609e-10 5.43890110e-47] [ 1.03555613e-09 -5.97878609e-10 3.35280040e-47] [ 4.50970031e-26 -1.19575722e-09 8.79170150e-47] [ 1.03555613e-09 5.97878609e-10 -5.43890110e-47] [-1.03555613e-09 5.97878609e-10 -3.35280040e-47] [-2.39910096e-26 2.46484283e-09 1.03986320e-09] [-2.13461651e-09 -1.23242142e-09 1.03986320e-09] [ 2.13461651e-09 -1.23242142e-09 1.03986320e-09] [ 2.91216238e-25 -2.46484283e-09 1.03986320e-09] [ 2.13461651e-09 1.23242142e-09 1.03986320e-09] [-2.13461651e-09 1.23242142e-09 1.03986320e-09] [ 2.13461651e-09 1.23242142e-09 -1.03986320e-09] [ 4.98011391e-25 -2.46484283e-09 -1.03986320e-09] [-2.13461651e-09 1.23242142e-09 -1.03986320e-09] [-2.13461651e-09 -1.23242142e-09 -1.03986320e-09] [-2.91216238e-25 2.46484283e-09 -1.03986320e-09] [ 2.13461651e-09 -1.23242142e-09 -1.03986320e-09] [ 2.39918567e-25 1.47550417e-09 4.68523342e-09] [-1.27782410e-09 -7.37752086e-10 4.68523342e-09] [ 1.27782410e-09 -7.37752086e-10 4.68523342e-09] [ 2.73066617e-26 -1.47550417e-09 4.68523342e-09] [ 1.27782410e-09 7.37752086e-10 4.68523342e-09] [-1.27782410e-09 7.37752086e-10 4.68523342e-09] [ 1.27782410e-09 7.37752086e-10 -4.68523342e-09] [ 2.73066617e-26 -1.47550417e-09 -4.68523342e-09] [-1.27782410e-09 7.37752086e-10 -4.68523342e-09] [-1.27782410e-09 -7.37752086e-10 -4.68523342e-09] [ 2.39918567e-25 1.47550417e-09 -4.68523342e-09] [ 1.27782410e-09 -7.37752086e-10 -4.68523342e-09] [ 3.73998777e-10 1.58977057e-09 -4.66476301e-09] [-1.56378109e-09 -4.70992845e-10 -4.66476301e-09] [ 1.18978231e-09 -1.11877773e-09 -4.66476301e-09] [-3.73998777e-10 -1.58977057e-09 -4.66476301e-09] [ 1.56378109e-09 4.70992845e-10 -4.66476301e-09] [-1.18978231e-09 1.11877773e-09 -4.66476301e-09] [ 1.18978231e-09 1.11877773e-09 4.66476301e-09] [ 3.73998777e-10 -1.58977057e-09 4.66476301e-09] [-1.56378109e-09 4.70992845e-10 4.66476301e-09] [-1.18978231e-09 -1.11877773e-09 4.66476301e-09] [-3.73998777e-10 1.58977057e-09 4.66476301e-09] [ 1.56378109e-09 -4.70992845e-10 4.66476301e-09] [-3.73998777e-10 -1.58977057e-09 4.66476301e-09] [ 1.56378109e-09 4.70992845e-10 4.66476301e-09] [-1.18978231e-09 1.11877773e-09 4.66476301e-09] [ 3.73998777e-10 1.58977057e-09 4.66476301e-09] [-1.56378109e-09 -4.70992845e-10 4.66476301e-09] [ 1.18978231e-09 -1.11877773e-09 4.66476301e-09] [-1.18978231e-09 -1.11877773e-09 -4.66476301e-09] [-3.73998777e-10 1.58977057e-09 -4.66476301e-09] [ 1.56378109e-09 -4.70992845e-10 -4.66476301e-09] [ 1.18978231e-09 1.11877773e-09 -4.66476301e-09] [ 3.73998777e-10 -1.58977057e-09 -4.66476301e-09] [-1.56378109e-09 4.70992845e-10 -4.66476301e-09]] stress = [2.03446467e-11 2.03446467e-11 5.60960062e-11 4.32415635e-34 2.37502613e-47 9.79939804e-28] energy per atom = -4.611633558552341 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0