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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 11:38:19 -177.424292 0.209682 BFGS: 1 11:38:19 -177.427864 0.175768 BFGS: 2 11:38:19 -177.429929 0.161278 BFGS: 3 11:38:19 -177.434336 0.147962 BFGS: 4 11:38:19 -177.438797 0.192468 BFGS: 5 11:38:19 -177.444497 0.167633 BFGS: 6 11:38:19 -177.448691 0.100917 BFGS: 7 11:38:19 -177.451026 0.088559 BFGS: 8 11:38:19 -177.451993 0.063264 BFGS: 9 11:38:19 -177.452393 0.039581 BFGS: 10 11:38:19 -177.452531 0.016693 BFGS: 11 11:38:20 -177.452571 0.010957 BFGS: 12 11:38:20 -177.452584 0.008661 BFGS: 13 11:38:20 -177.452591 0.006954 BFGS: 14 11:38:20 -177.452596 0.006827 BFGS: 15 11:38:20 -177.452601 0.006580 BFGS: 16 11:38:20 -177.452607 0.007717 BFGS: 17 11:38:20 -177.452613 0.007271 BFGS: 18 11:38:20 -177.452620 0.006209 BFGS: 19 11:38:20 -177.452627 0.006678 BFGS: 20 11:38:20 -177.452633 0.005146 BFGS: 21 11:38:20 -177.452640 0.005905 BFGS: 22 11:38:20 -177.452645 0.005080 BFGS: 23 11:38:20 -177.452649 0.002861 BFGS: 24 11:38:20 -177.452649 0.001106 BFGS: 25 11:38:20 -177.452650 0.000578 BFGS: 26 11:38:20 -177.452650 0.000286 BFGS: 27 11:38:20 -177.452650 0.000307 BFGS: 28 11:38:20 -177.452650 0.000399 BFGS: 29 11:38:20 -177.452650 0.000351 BFGS: 30 11:38:20 -177.452650 0.000204 BFGS: 31 11:38:20 -177.452650 0.000057 BFGS: 32 11:38:20 -177.452650 0.000010 BFGS: 33 11:38:20 -177.452650 0.000004 BFGS: 34 11:38:20 -177.452650 0.000002 BFGS: 35 11:38:20 -177.452650 0.000005 BFGS: 36 11:38:20 -177.452650 0.000007 BFGS: 37 11:38:20 -177.452650 0.000009 BFGS: 38 11:38:20 -177.452650 0.000007 BFGS: 39 11:38:20 -177.452650 0.000003 BFGS: 40 11:38:20 -177.452650 0.000002 BFGS: 41 11:38:20 -177.452650 0.000002 BFGS: 42 11:38:20 -177.452650 0.000001 BFGS: 43 11:38:20 -177.452650 0.000001 BFGS: 44 11:38:20 -177.452650 0.000001 BFGS: 45 11:38:20 -177.452650 0.000001 BFGS: 46 11:38:20 -177.452650 0.000000 BFGS: 47 11:38:20 -177.452650 0.000000 BFGS: 48 11:38:20 -177.452650 0.000000 BFGS: 49 11:38:20 -177.452650 0.000000 BFGS: 50 11:38:20 -177.452650 0.000000 BFGS: 51 11:38:20 -177.452650 0.000000 BFGS: 52 11:38:20 -177.452650 0.000000 BFGS: 53 11:38:20 -177.452650 0.000000 BFGS: 54 11:38:20 -177.452650 0.000000 BFGS: 55 11:38:20 -177.452650 0.000000 BFGS: 56 11:38:20 -177.452650 0.000000 BFGS: 57 11:38:20 -177.452650 0.000000 BFGS: 58 11:38:20 -177.452650 0.000000 BFGS: 59 11:38:20 -177.452650 0.000000 BFGS: 60 11:38:20 -177.452650 0.000000 BFGS: 61 11:38:20 -177.452650 0.000000 BFGS: 62 11:38:20 -177.452650 0.000000 BFGS: 63 11:38:20 -177.452650 0.000000 BFGS: 64 11:38:20 -177.452650 0.000000 BFGS: 65 11:38:20 -177.452650 0.000000 BFGS: 66 11:38:20 -177.452650 0.000000 BFGS: 67 11:38:20 -177.452650 0.000000 BFGS: 68 11:38:20 -177.452650 0.000000 BFGS: 69 11:38:20 -177.452650 0.000000 BFGS: 70 11:38:20 -177.452650 0.000000 BFGS: 71 11:38:20 -177.452650 0.000000 BFGS: 72 11:38:20 -177.452650 0.000000 BFGS: 73 11:38:20 -177.452650 0.000000 Minimization converged after 73 steps. Maximum force component: 9.2402362371543e-09 eV/Angstrom Maximum stress component: 1.4737575677922128e-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 = [[3.13483097e-38 0.00000000e+00 1.25000001e-01] [0.00000000e+00 3.17853672e-35 3.39285715e-01] [0.00000000e+00 2.91519729e-36 5.53571429e-01] [0.00000000e+00 3.15516153e-37 9.82142858e-01] [3.79880591e-36 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 8.22692986e-37 9.28571429e-01] [3.52654063e-36 0.00000000e+00 7.14285715e-01] [0.00000000e+00 0.00000000e+00 5.00000001e-01] [0.00000000e+00 2.22571946e-36 2.85714286e-01] [0.00000000e+00 1.82207747e-36 7.14285722e-02] [3.33333333e-01 6.66666667e-01 7.71358089e-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([[3.0846778118543403, 2.2754828464951637e-18, 9.038254319307081e-43], [-1.5423389059271702, 2.671409347556057, -2.6649888143007225e-39], [1.033168030249563e-41, 4.974819699624475e-41, 35.260804413044674]]) forces = [[-1.21669087e-30 1.40491360e-30 2.88177709e-09] [-2.70745856e-51 -1.30367160e-50 -9.24023624e-09] [-1.21669087e-30 1.40491360e-30 4.49961346e-09] [-1.13100571e-51 -5.44591910e-51 -3.85998890e-09] [ 6.33207328e-52 3.04896415e-51 2.16106181e-09] [ 2.02178826e-51 9.73513673e-51 6.90012449e-09] [-1.72533502e-51 -8.30768121e-51 -5.88836460e-09] [ 2.26329190e-52 1.08980038e-51 7.72434791e-10] [-1.22063602e-51 -5.87749905e-51 -4.16588654e-09] [-2.10788320e-51 -1.01496935e-50 -7.19395635e-09] [ 2.02781811e-31 1.60643270e-49 7.83679296e-09] [-1.31526424e-51 -6.33314451e-51 -4.48884147e-09] [ 3.18104756e-55 1.53171000e-54 1.08565395e-12] [ 1.76609873e-51 8.50396306e-51 6.02748635e-09] [-4.05563622e-31 -3.02314845e-49 -2.22672236e-09] [-3.24450897e-30 2.80982719e-30 -1.22385728e-09] [ 2.64833597e-51 1.27520341e-50 9.03845783e-09] [-1.80250204e-51 -8.67924908e-51 -6.15172655e-09] [-1.36119490e-52 -6.55430578e-52 -4.64559739e-10] [ 3.24450897e-30 -2.80982719e-30 -5.57220018e-09] [ 1.92169242e-51 9.25316410e-51 6.55850924e-09] [-1.81513632e-51 -8.74008452e-51 -6.19484584e-09] [-2.59823424e-51 -1.25107887e-50 -8.86746654e-09] [ 1.76931802e-51 8.51946431e-51 6.03847341e-09] [-1.62225449e-30 1.40491360e-30 4.74788256e-09] [ 4.34908903e-52 2.09413504e-51 1.48429271e-09] [-2.02781811e-31 -1.47294452e-49 1.62465640e-09] [ 1.45507639e-51 7.00635568e-51 4.96600384e-09]] stress = [-2.34788134e-13 -2.34788134e-13 1.47375757e-11 -3.46688541e-48 -1.20606081e-48 -6.53496025e-29] 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