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: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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 12:45:25 -177.224985 0.257140 BFGS: 1 12:45:25 -177.232425 0.242401 BFGS: 2 12:45:25 -177.243084 0.222848 BFGS: 3 12:45:25 -177.248803 0.209580 BFGS: 4 12:45:25 -177.259136 0.168344 BFGS: 5 12:45:25 -177.266818 0.217123 BFGS: 6 12:45:25 -177.276646 0.255125 BFGS: 7 12:45:25 -177.284310 0.213622 BFGS: 8 12:45:25 -177.289468 0.151723 BFGS: 9 12:45:25 -177.291396 0.068947 BFGS: 10 12:45:25 -177.292044 0.059198 BFGS: 11 12:45:25 -177.292276 0.032605 BFGS: 12 12:45:25 -177.292365 0.017157 BFGS: 13 12:45:26 -177.292405 0.015317 BFGS: 14 12:45:26 -177.292430 0.010472 BFGS: 15 12:45:26 -177.292442 0.007505 BFGS: 16 12:45:26 -177.292447 0.004398 BFGS: 17 12:45:27 -177.292448 0.002000 BFGS: 18 12:45:27 -177.292449 0.001693 BFGS: 19 12:45:27 -177.292449 0.001613 BFGS: 20 12:45:27 -177.292449 0.002178 BFGS: 21 12:45:27 -177.292450 0.002687 BFGS: 22 12:45:28 -177.292451 0.002180 BFGS: 23 12:45:28 -177.292451 0.001514 BFGS: 24 12:45:29 -177.292451 0.000982 BFGS: 25 12:45:29 -177.292451 0.000959 BFGS: 26 12:45:30 -177.292452 0.001396 BFGS: 27 12:45:30 -177.292452 0.001593 BFGS: 28 12:45:30 -177.292453 0.001543 BFGS: 29 12:45:31 -177.292453 0.000854 BFGS: 30 12:45:31 -177.292453 0.000337 BFGS: 31 12:45:31 -177.292453 0.000131 BFGS: 32 12:45:32 -177.292453 0.000104 BFGS: 33 12:45:33 -177.292453 0.000104 BFGS: 34 12:45:33 -177.292453 0.000156 BFGS: 35 12:45:33 -177.292453 0.000236 BFGS: 36 12:45:33 -177.292453 0.000273 BFGS: 37 12:45:33 -177.292453 0.000206 BFGS: 38 12:45:33 -177.292453 0.000109 BFGS: 39 12:45:34 -177.292453 0.000062 BFGS: 40 12:45:34 -177.292453 0.000055 BFGS: 41 12:45:34 -177.292453 0.000045 BFGS: 42 12:45:34 -177.292453 0.000028 BFGS: 43 12:45:34 -177.292453 0.000014 BFGS: 44 12:45:35 -177.292453 0.000010 BFGS: 45 12:45:35 -177.292453 0.000006 BFGS: 46 12:45:35 -177.292453 0.000003 BFGS: 47 12:45:36 -177.292453 0.000002 BFGS: 48 12:45:36 -177.292453 0.000001 BFGS: 49 12:45:36 -177.292453 0.000001 BFGS: 50 12:45:37 -177.292453 0.000001 BFGS: 51 12:45:37 -177.292453 0.000001 BFGS: 52 12:45:37 -177.292453 0.000001 BFGS: 53 12:45:37 -177.292453 0.000001 BFGS: 54 12:45:37 -177.292453 0.000001 BFGS: 55 12:45:38 -177.292453 0.000001 BFGS: 56 12:45:38 -177.292453 0.000001 BFGS: 57 12:45:38 -177.292453 0.000001 BFGS: 58 12:45:38 -177.292453 0.000001 BFGS: 59 12:45:38 -177.292453 0.000001 BFGS: 60 12:45:38 -177.292453 0.000000 BFGS: 61 12:45:38 -177.292453 0.000000 BFGS: 62 12:45:39 -177.292453 0.000000 BFGS: 63 12:45:39 -177.292453 0.000000 BFGS: 64 12:45:39 -177.292453 0.000000 BFGS: 65 12:45:39 -177.292453 0.000000 BFGS: 66 12:45:39 -177.292453 0.000000 BFGS: 67 12:45:39 -177.292453 0.000000 BFGS: 68 12:45:39 -177.292453 0.000000 BFGS: 69 12:45:39 -177.292453 0.000000 BFGS: 70 12:45:39 -177.292453 0.000000 BFGS: 71 12:45:40 -177.292453 0.000000 BFGS: 72 12:45:40 -177.292453 0.000000 BFGS: 73 12:45:40 -177.292453 0.000000 BFGS: 74 12:45:40 -177.292453 0.000000 BFGS: 75 12:45:40 -177.292453 0.000000 BFGS: 76 12:45:40 -177.292453 0.000000 BFGS: 77 12:45:40 -177.292453 0.000000 BFGS: 78 12:45:41 -177.292453 0.000000 BFGS: 79 12:45:41 -177.292453 0.000000 BFGS: 80 12:45:41 -177.292453 0.000000 BFGS: 81 12:45:41 -177.292453 0.000000 BFGS: 82 12:45:41 -177.292453 0.000000 BFGS: 83 12:45:41 -177.292453 0.000000 BFGS: 84 12:45:41 -177.292453 0.000000 BFGS: 85 12:45:41 -177.292453 0.000000 BFGS: 86 12:45:42 -177.292453 0.000000 BFGS: 87 12:45:42 -177.292453 0.000000 BFGS: 88 12:45:42 -177.292453 0.000000 BFGS: 89 12:45:42 -177.292453 0.000000 BFGS: 90 12:45:42 -177.292453 0.000000 BFGS: 91 12:45:42 -177.292453 0.000000 BFGS: 92 12:45:42 -177.292453 0.000000 BFGS: 93 12:45:42 -177.292453 0.000000 BFGS: 94 12:45:42 -177.292453 0.000000 BFGS: 95 12:45:42 -177.292453 0.000000 BFGS: 96 12:45:43 -177.292453 0.000000 BFGS: 97 12:45:43 -177.292453 0.000000 BFGS: 98 12:45:43 -177.292453 0.000000 BFGS: 99 12:45:43 -177.292453 0.000000 BFGS: 100 12:45:43 -177.292453 0.000000 BFGS: 101 12:45:43 -177.292453 0.000000 BFGS: 102 12:45:43 -177.292453 0.000000 BFGS: 103 12:45:43 -177.292453 0.000000 BFGS: 104 12:45:43 -177.292453 0.000000 BFGS: 105 12:45:43 -177.292453 0.000000 Minimization converged after 105 steps. Maximum force component: 9.531119449235348e-09 eV/Angstrom Maximum stress component: 2.5792523761703543e-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 = [[3.53260542e-38 0.00000000e+00 1.24881466e-01] [7.75250769e-36 0.00000000e+00 3.39244893e-01] [0.00000000e+00 1.08145174e-35 5.53490686e-01] [1.92721039e-35 0.00000000e+00 9.82302702e-01] [0.00000000e+00 8.93368819e-36 7.67737290e-01] [3.33333333e-01 6.66666667e-01 8.39129748e-01] [3.33333333e-01 6.66666667e-01 5.34914930e-02] [3.33333333e-01 6.66666667e-01 2.68054499e-01] [3.33333333e-01 6.66666667e-01 4.10633337e-01] [3.33333333e-01 6.66666667e-01 6.96551579e-01] [6.66666667e-01 3.33333333e-01 4.82303485e-01] [6.66666667e-01 3.33333333e-01 6.24881549e-01] [6.66666667e-01 3.33333333e-01 9.10702112e-01] [6.66666667e-01 3.33333333e-01 1.96453805e-01] [1.36896113e-37 0.00000000e+00 9.28700425e-01] [2.91707561e-37 0.00000000e+00 7.14326469e-01] [0.00000000e+00 9.75614393e-37 5.00080936e-01] [6.96897489e-40 5.00340829e-38 2.85835210e-01] [2.90509001e-36 0.00000000e+00 7.12456585e-02] [3.33333333e-01 6.66666667e-01 8.07170238e-05] [3.33333333e-01 6.66666667e-01 2.14452174e-01] [3.33333333e-01 6.66666667e-01 3.56996894e-01] [3.33333333e-01 6.66666667e-01 6.42958509e-01] [3.33333333e-01 6.66666667e-01 7.85494323e-01] [6.66666667e-01 3.33333333e-01 1.42882999e-01] [6.66666667e-01 3.33333333e-01 4.28710326e-01] [6.66666667e-01 3.33333333e-01 5.71245425e-01] [6.66666667e-01 3.33333333e-01 8.57131313e-01]] cellpar = Cell([[3.077397212293192, 9.714825480928847e-19, -2.07134679646367e-40], [-1.538698606146596, 2.6651041633813284, -5.863385650279673e-40], [-2.3669539817573593e-39, -7.796744798079528e-39, 35.223818993992566]]) forces = [[-1.80459101e-49 -5.94432155e-49 2.68550160e-09] [-3.25189806e-50 -1.07117500e-49 4.83931117e-10] [-3.90219889e-49 -1.28538405e-48 5.80705617e-09] [ 2.42763835e-30 -2.80319531e-30 -9.27931065e-11] [ 3.23685113e-30 -2.80319531e-30 -7.16065607e-09] [ 4.50356559e-49 1.48347420e-48 -6.70197986e-09] [ 8.09212784e-31 7.75865857e-49 -2.35109177e-09] [-3.23685113e-30 2.80319531e-30 -7.61732588e-09] [-2.17025907e-49 -7.14883189e-49 3.22967042e-09] [ 2.42763835e-30 -2.80319531e-30 4.74366280e-09] [ 8.09212784e-31 -7.00798828e-31 5.09550535e-09] [-2.19039752e-49 -7.21516793e-49 3.25963945e-09] [ 8.09212784e-31 -7.00798828e-31 2.77246226e-10] [ 4.49154446e-49 1.47951444e-48 -6.68409061e-09] [-8.09212784e-31 7.00798828e-31 3.63664593e-09] [-4.27421957e-50 -1.40792764e-49 6.36067865e-10] [-4.64037846e-49 -1.52854035e-48 6.90557789e-09] [ 3.40603418e-49 1.12194743e-48 -5.06868880e-09] [ 3.23685113e-30 -2.80319531e-30 2.00738848e-09] [-2.83224474e-30 2.80319531e-30 -3.30453642e-09] [ 5.43893719e-49 1.79158554e-48 -8.09395284e-09] [-3.93079291e-49 -1.29480291e-48 5.84960835e-09] [-3.38937833e-49 -1.11646099e-48 5.04390241e-09] [ 3.23685113e-30 -2.80319531e-30 -9.53111945e-09] [-8.09212784e-31 7.00798828e-31 7.32179428e-10] [-2.46290936e-49 -8.11282175e-49 3.66517787e-09] [-3.49542276e-49 -1.15139202e-48 5.20171239e-09] [ 1.78357473e-49 5.87509393e-49 -2.65422623e-09]] stress = [-1.50402536e-12 -1.50402536e-12 -2.57925238e-11 -1.12236671e-46 -3.88793324e-47 -4.42171333e-28] energy per atom = -6.33187332546463 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0