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 15:46:37 -313.304415 0.461941 BFGS: 1 15:46:38 -313.373098 0.299967 BFGS: 2 15:46:38 -313.429812 0.252771 BFGS: 3 15:46:38 -313.437805 0.249847 BFGS: 4 15:46:38 -313.459730 0.238103 BFGS: 5 15:46:38 -313.465891 0.232411 BFGS: 6 15:46:38 -313.477799 0.217362 BFGS: 7 15:46:38 -313.494308 0.191475 BFGS: 8 15:46:39 -313.513065 0.160972 BFGS: 9 15:46:39 -313.531765 0.146999 BFGS: 10 15:46:39 -313.548818 0.132408 BFGS: 11 15:46:39 -313.562313 0.115535 BFGS: 12 15:46:39 -313.570525 0.069335 BFGS: 13 15:46:40 -313.573748 0.064961 BFGS: 14 15:46:40 -313.578653 0.070488 BFGS: 15 15:46:40 -313.581686 0.068125 BFGS: 16 15:46:40 -313.585185 0.077921 BFGS: 17 15:46:40 -313.587476 0.054724 BFGS: 18 15:46:41 -313.588513 0.022585 BFGS: 19 15:46:41 -313.588775 0.022560 BFGS: 20 15:46:42 -313.588870 0.022808 BFGS: 21 15:46:42 -313.588942 0.022608 BFGS: 22 15:46:44 -313.589006 0.022197 BFGS: 23 15:46:45 -313.589062 0.021755 BFGS: 24 15:46:48 -313.589116 0.021358 BFGS: 25 15:46:48 -313.589168 0.021011 BFGS: 26 15:46:49 -313.589219 0.020668 BFGS: 27 15:46:49 -313.589280 0.020200 BFGS: 28 15:46:50 -313.589382 0.019309 BFGS: 29 15:46:50 -313.589581 0.023351 BFGS: 30 15:46:50 -313.589954 0.028551 BFGS: 31 15:46:51 -313.590481 0.026568 BFGS: 32 15:46:51 -313.590906 0.014719 BFGS: 33 15:46:51 -313.591055 0.005263 BFGS: 34 15:46:51 -313.591077 0.002304 BFGS: 35 15:46:52 -313.591080 0.001661 BFGS: 36 15:46:52 -313.591081 0.000971 BFGS: 37 15:46:52 -313.591081 0.000689 BFGS: 38 15:46:53 -313.591082 0.000664 BFGS: 39 15:46:53 -313.591082 0.000416 BFGS: 40 15:46:54 -313.591082 0.000176 BFGS: 41 15:46:55 -313.591082 0.000066 BFGS: 42 15:46:55 -313.591082 0.000034 BFGS: 43 15:46:55 -313.591082 0.000011 BFGS: 44 15:46:56 -313.591082 0.000002 BFGS: 45 15:46:56 -313.591082 0.000001 BFGS: 46 15:46:56 -313.591082 0.000000 BFGS: 47 15:46:57 -313.591082 0.000000 BFGS: 48 15:46:57 -313.591082 0.000000 BFGS: 49 15:46:58 -313.591082 0.000000 BFGS: 50 15:46:58 -313.591082 0.000000 Minimization converged after 50 steps. Maximum force component: 6.86849660046923e-09 eV/Angstrom Maximum stress component: 5.609495843471776e-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 8.69999388e-35 3.17645531e-01] [7.76360455e-35 0.00000000e+00 8.17645531e-01] [0.00000000e+00 0.00000000e+00 6.82354469e-01] [0.00000000e+00 2.53788829e-37 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, 1.2634154027976195e-17, -3.017331011831907e-38], [-5.168887657121885, 8.952776040750765, 1.0010237469716757e-37], [1.4976804159987391e-37, -1.733823846906663e-36, 16.980875543734403]]) forces = [[ 8.49486124e-31 -5.88541251e-31 6.07357942e-09] [-2.54845837e-31 4.41405938e-31 6.07357942e-09] [-5.35677971e-47 6.20139805e-46 -6.07357942e-09] [ 1.35917780e-30 -2.94270625e-31 -6.07357942e-09] [ 3.39794450e-31 5.88541251e-31 6.86849660e-09] [ 6.05788130e-47 -7.01304427e-46 6.86849660e-09] [-6.05788130e-47 7.01304427e-46 -6.86849660e-09] [-3.39794450e-31 -5.88541251e-31 -6.86849660e-09] [ 8.35653464e-26 1.01516279e-09 9.64000382e-48] [-8.79156766e-10 -5.07581396e-10 -1.39536967e-31] [ 8.79156766e-10 -5.07581396e-10 -7.38603463e-48] [-8.35653464e-26 -1.01516279e-09 -5.58147869e-31] [ 8.79156766e-10 5.07581396e-10 2.79073934e-31] [-8.79156766e-10 5.07581396e-10 -2.79073934e-31] [ 1.21796780e-25 1.19575251e-09 4.18610902e-31] [-1.03555205e-09 -5.97876255e-10 -4.18610902e-31] [ 1.03555205e-09 -5.97876255e-10 -4.18610902e-31] [ 1.18158340e-26 -1.19575251e-09 -1.13548870e-47] [ 1.03555205e-09 5.97876255e-10 2.65493312e-48] [-1.03555205e-09 5.97876255e-10 8.69995387e-48] [-1.75479676e-25 2.46485502e-09 1.03987136e-09] [-2.13462706e-09 -1.23242751e-09 1.03987136e-09] [ 2.13462706e-09 -1.23242751e-09 1.03987136e-09] [-2.98540706e-25 -2.46485502e-09 1.03987136e-09] [ 2.13462706e-09 1.23242751e-09 1.03987136e-09] [-2.13462706e-09 1.23242751e-09 1.03987136e-09] [ 2.13462706e-09 1.23242751e-09 -1.03987136e-09] [ 1.75479676e-25 -2.46485502e-09 -1.03987136e-09] [-2.13462706e-09 1.23242751e-09 -1.03987136e-09] [-2.13462706e-09 -1.23242751e-09 -1.03987136e-09] [ 3.13154769e-26 2.46485502e-09 -1.03987136e-09] [ 2.13462706e-09 -1.23242751e-09 -1.03987136e-09] [-2.81305139e-26 1.47548825e-09 4.68526235e-09] [-1.27781031e-09 -7.37744126e-10 4.68526235e-09] [ 1.27781031e-09 -7.37744126e-10 4.68526235e-09] [ 2.81305139e-26 -1.47548825e-09 4.68526235e-09] [ 1.27781031e-09 7.37744126e-10 4.68526235e-09] [-1.27781031e-09 7.37744126e-10 4.68526235e-09] [ 1.27781031e-09 7.37744126e-10 -4.68526235e-09] [ 2.81305139e-26 -1.47548825e-09 -4.68526235e-09] [-1.27781031e-09 7.37744126e-10 -4.68526235e-09] [-1.27781031e-09 -7.37744126e-10 -4.68526235e-09] [-2.95355743e-25 1.47548825e-09 -4.68526235e-09] [ 1.27781031e-09 -7.37744126e-10 -4.68526235e-09] [ 3.74003214e-10 1.58973216e-09 -4.66475662e-09] [-1.56375004e-09 -4.70969797e-10 -4.66475662e-09] [ 1.18974683e-09 -1.11876237e-09 -4.66475662e-09] [-3.74003214e-10 -1.58973216e-09 -4.66475662e-09] [ 1.56375004e-09 4.70969797e-10 -4.66475662e-09] [-1.18974683e-09 1.11876237e-09 -4.66475662e-09] [ 1.18974683e-09 1.11876237e-09 4.66475662e-09] [ 3.74003214e-10 -1.58973216e-09 4.66475662e-09] [-1.56375004e-09 4.70969797e-10 4.66475662e-09] [-1.18974683e-09 -1.11876237e-09 4.66475662e-09] [-3.74003214e-10 1.58973216e-09 4.66475662e-09] [ 1.56375004e-09 -4.70969797e-10 4.66475662e-09] [-3.74003214e-10 -1.58973216e-09 4.66475662e-09] [ 1.56375004e-09 4.70969797e-10 4.66475662e-09] [-1.18974683e-09 1.11876237e-09 4.66475662e-09] [ 3.74003214e-10 1.58973216e-09 4.66475662e-09] [-1.56375004e-09 -4.70969797e-10 4.66475662e-09] [ 1.18974683e-09 -1.11876237e-09 4.66475662e-09] [-1.18974683e-09 -1.11876237e-09 -4.66475662e-09] [-3.74003214e-10 1.58973216e-09 -4.66475662e-09] [ 1.56375004e-09 -4.70969797e-10 -4.66475662e-09] [ 1.18974683e-09 1.11876237e-09 -4.66475662e-09] [ 3.74003214e-10 -1.58973216e-09 -4.66475662e-09] [-1.56375004e-09 4.70969797e-10 -4.66475662e-09]] stress = [2.03439659e-11 2.03439659e-11 5.60949584e-11 5.40519543e-34 1.87241462e-34 3.58324739e-27] 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