element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 12:45:38 -177.424292 0.209682 BFGS: 1 12:45:38 -177.427864 0.175768 BFGS: 2 12:45:38 -177.429929 0.161278 BFGS: 3 12:45:39 -177.434336 0.147962 BFGS: 4 12:45:39 -177.438797 0.192468 BFGS: 5 12:45:39 -177.444497 0.167633 BFGS: 6 12:45:40 -177.448691 0.100917 BFGS: 7 12:45:40 -177.451026 0.088559 BFGS: 8 12:45:40 -177.451993 0.063264 BFGS: 9 12:45:40 -177.452393 0.039581 BFGS: 10 12:45:40 -177.452531 0.016693 BFGS: 11 12:45:40 -177.452571 0.010957 BFGS: 12 12:45:40 -177.452584 0.008661 BFGS: 13 12:45:41 -177.452591 0.006954 BFGS: 14 12:45:41 -177.452596 0.006827 BFGS: 15 12:45:41 -177.452601 0.006580 BFGS: 16 12:45:41 -177.452607 0.007717 BFGS: 17 12:45:41 -177.452613 0.007271 BFGS: 18 12:45:41 -177.452620 0.006209 BFGS: 19 12:45:41 -177.452627 0.006678 BFGS: 20 12:45:41 -177.452633 0.005146 BFGS: 21 12:45:41 -177.452640 0.005905 BFGS: 22 12:45:42 -177.452645 0.005080 BFGS: 23 12:45:42 -177.452649 0.002861 BFGS: 24 12:45:42 -177.452649 0.001106 BFGS: 25 12:45:42 -177.452650 0.000578 BFGS: 26 12:45:42 -177.452650 0.000286 BFGS: 27 12:45:43 -177.452650 0.000307 BFGS: 28 12:45:43 -177.452650 0.000399 BFGS: 29 12:45:43 -177.452650 0.000351 BFGS: 30 12:45:43 -177.452650 0.000204 BFGS: 31 12:45:44 -177.452650 0.000057 BFGS: 32 12:45:44 -177.452650 0.000010 BFGS: 33 12:45:44 -177.452650 0.000004 BFGS: 34 12:45:44 -177.452650 0.000002 BFGS: 35 12:45:44 -177.452650 0.000005 BFGS: 36 12:45:45 -177.452650 0.000007 BFGS: 37 12:45:45 -177.452650 0.000009 BFGS: 38 12:45:45 -177.452650 0.000007 BFGS: 39 12:45:45 -177.452650 0.000003 BFGS: 40 12:45:45 -177.452650 0.000002 BFGS: 41 12:45:45 -177.452650 0.000002 BFGS: 42 12:45:46 -177.452650 0.000001 BFGS: 43 12:45:46 -177.452650 0.000001 BFGS: 44 12:45:46 -177.452650 0.000001 BFGS: 45 12:45:47 -177.452650 0.000001 BFGS: 46 12:45:47 -177.452650 0.000000 BFGS: 47 12:45:47 -177.452650 0.000000 BFGS: 48 12:45:47 -177.452650 0.000000 BFGS: 49 12:45:47 -177.452650 0.000000 BFGS: 50 12:45:47 -177.452650 0.000000 BFGS: 51 12:45:48 -177.452650 0.000000 BFGS: 52 12:45:48 -177.452650 0.000000 BFGS: 53 12:45:48 -177.452650 0.000000 BFGS: 54 12:45:48 -177.452650 0.000000 BFGS: 55 12:45:48 -177.452650 0.000000 BFGS: 56 12:45:48 -177.452650 0.000000 BFGS: 57 12:45:48 -177.452650 0.000000 BFGS: 58 12:45:49 -177.452650 0.000000 BFGS: 59 12:45:49 -177.452650 0.000000 BFGS: 60 12:45:49 -177.452650 0.000000 BFGS: 61 12:45:49 -177.452650 0.000000 BFGS: 62 12:45:50 -177.452650 0.000000 BFGS: 63 12:45:50 -177.452650 0.000000 BFGS: 64 12:45:50 -177.452650 0.000000 BFGS: 65 12:45:50 -177.452650 0.000000 BFGS: 66 12:45:51 -177.452650 0.000000 BFGS: 67 12:45:51 -177.452650 0.000000 BFGS: 68 12:45:51 -177.452650 0.000000 BFGS: 69 12:45:51 -177.452650 0.000000 BFGS: 70 12:45:52 -177.452650 0.000000 BFGS: 71 12:45:52 -177.452650 0.000000 BFGS: 72 12:45:53 -177.452650 0.000000 BFGS: 73 12:45:53 -177.452650 0.000000 Minimization converged after 73 steps. Maximum force component: 9.24028337410379e-09 eV/Angstrom Maximum stress component: 1.4735226533519148e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.25386064e-37 1.25000001e-01] [0.00000000e+00 5.64113693e-36 3.39285715e-01] [0.00000000e+00 3.63705586e-36 5.53571429e-01] [0.00000000e+00 1.27041590e-35 9.82142858e-01] [6.12175417e-37 0.00000000e+00 7.67857144e-01] [3.33333333e-01 6.66666667e-01 8.39285715e-01] [3.33333333e-01 6.66666667e-01 5.35714293e-02] [3.33333333e-01 6.66666667e-01 2.67857144e-01] [3.33333333e-01 6.66666667e-01 4.10714286e-01] [3.33333333e-01 6.66666667e-01 6.96428572e-01] [6.66666667e-01 3.33333333e-01 4.82142858e-01] [6.66666667e-01 3.33333333e-01 6.25000001e-01] [6.66666667e-01 3.33333333e-01 9.10714286e-01] [6.66666667e-01 3.33333333e-01 1.96428572e-01] [0.00000000e+00 6.01855069e-36 9.28571429e-01] [0.00000000e+00 4.11042563e-36 7.14285715e-01] [1.25328189e-37 8.46532907e-37 5.00000001e-01] [1.06682308e-36 0.00000000e+00 2.85714286e-01] [6.60743540e-37 0.00000000e+00 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.71356978e-10] [3.33333333e-01 6.66666667e-01 2.14285715e-01] [3.33333333e-01 6.66666667e-01 3.57142858e-01] [3.33333333e-01 6.66666667e-01 6.42857144e-01] [3.33333333e-01 6.66666667e-01 7.85714286e-01] [6.66666667e-01 3.33333333e-01 1.42857144e-01] [6.66666667e-01 3.33333333e-01 4.28571429e-01] [6.66666667e-01 3.33333333e-01 5.71428572e-01] [6.66666667e-01 3.33333333e-01 8.57142858e-01]] cellpar = Cell([[3.0846778118543448, 1.4224648243308246e-18, 5.2782161914147244e-39], [-1.5423389059271724, 2.671409347556053, 1.0998036935002501e-38], [6.034703311523516e-38, 1.155299253989517e-37, 35.260804413044674]]) forces = [[-1.62225449e-30 1.40491360e-30 2.88173880e-09] [-1.58142645e-47 -3.02752381e-47 -9.24028337e-09] [ 7.70085748e-48 1.47427213e-47 4.49961523e-09] [-6.60596773e-48 -1.26466360e-47 -3.85987055e-09] [ 3.69899097e-48 7.08144425e-48 2.16132244e-09] [ 1.18093133e-47 2.26080557e-47 6.90018822e-09] [-1.00772934e-47 -1.92922319e-47 -5.88816804e-09] [ 1.32183228e-48 2.53055000e-48 7.72347324e-10] [-7.12963523e-48 -1.36491586e-47 -4.16584976e-09] [-1.23113279e-47 -2.35691255e-47 -7.19351564e-09] [ 1.34123721e-47 2.56769930e-47 7.83685634e-09] [ 1.52086358e-31 -1.46371353e-47 -4.48879462e-09] [ 1.81892635e-51 3.48219978e-51 1.06279966e-12] [ 1.03157808e-47 1.97487984e-47 6.02751638e-09] [ 3.24450897e-30 -2.80982719e-30 -2.22650233e-09] [-2.09543104e-48 -4.01154754e-48 -1.22436150e-09] [ 1.62225449e-30 -1.40491360e-30 9.03845840e-09] [-1.05283799e-47 -2.01558035e-47 -6.15173811e-09] [-7.95039144e-49 -1.52204356e-48 -4.64541806e-10] [-9.53694240e-48 -1.82577699e-47 -5.57244065e-09] [ 1.12245273e-47 2.14885261e-47 6.55849742e-09] [-1.06020211e-47 -2.02967842e-47 -6.19476672e-09] [-8.11127244e-31 7.02456799e-31 -8.86757956e-09] [ 1.03343137e-47 1.97842781e-47 6.03834512e-09] [ 8.12579986e-48 1.55562420e-47 4.74790930e-09] [-4.05563622e-31 3.51228399e-31 1.48416000e-09] [-1.62225449e-30 1.40491360e-30 1.62458847e-09] [ 6.08345433e-31 -7.02456799e-31 4.96580644e-09]] stress = [-2.33696026e-13 -2.33696026e-13 1.47352265e-11 -1.63673364e-45 -5.66980186e-46 -4.24440562e-30] energy per atom = -6.337594632028312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0