element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c 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', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', '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', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 15:35:15 -243.602979 0.2576 BFGS: 1 15:35:16 -243.609032 0.2199 BFGS: 2 15:35:16 -243.613056 0.1808 BFGS: 3 15:35:16 -243.616090 0.1758 BFGS: 4 15:35:16 -243.625506 0.1955 BFGS: 5 15:35:16 -243.635212 0.2234 BFGS: 6 15:35:16 -243.644864 0.1572 BFGS: 7 15:35:16 -243.650469 0.0942 BFGS: 8 15:35:16 -243.653411 0.0860 BFGS: 9 15:35:16 -243.654476 0.0414 BFGS: 10 15:35:16 -243.654726 0.0206 BFGS: 11 15:35:16 -243.654764 0.0104 BFGS: 12 15:35:16 -243.654777 0.0096 BFGS: 13 15:35:16 -243.654794 0.0091 BFGS: 14 15:35:17 -243.654810 0.0092 BFGS: 15 15:35:17 -243.654823 0.0094 BFGS: 16 15:35:17 -243.654835 0.0096 BFGS: 17 15:35:17 -243.654851 0.0093 BFGS: 18 15:35:17 -243.654870 0.0085 BFGS: 19 15:35:17 -243.654890 0.0123 BFGS: 20 15:35:17 -243.654911 0.0122 BFGS: 21 15:35:17 -243.654937 0.0146 BFGS: 22 15:35:17 -243.654973 0.0156 BFGS: 23 15:35:17 -243.655011 0.0131 BFGS: 24 15:35:17 -243.655034 0.0089 BFGS: 25 15:35:17 -243.655042 0.0044 BFGS: 26 15:35:17 -243.655045 0.0036 BFGS: 27 15:35:17 -243.655048 0.0036 BFGS: 28 15:35:18 -243.655050 0.0032 BFGS: 29 15:35:18 -243.655052 0.0021 BFGS: 30 15:35:18 -243.655053 0.0023 BFGS: 31 15:35:18 -243.655054 0.0017 BFGS: 32 15:35:18 -243.655054 0.0011 BFGS: 33 15:35:18 -243.655054 0.0007 BFGS: 34 15:35:18 -243.655054 0.0005 BFGS: 35 15:35:18 -243.655054 0.0004 BFGS: 36 15:35:18 -243.655054 0.0002 BFGS: 37 15:35:18 -243.655054 0.0002 BFGS: 38 15:35:18 -243.655054 0.0002 BFGS: 39 15:35:18 -243.655054 0.0002 BFGS: 40 15:35:18 -243.655054 0.0002 BFGS: 41 15:35:18 -243.655054 0.0002 BFGS: 42 15:35:18 -243.655054 0.0001 BFGS: 43 15:35:18 -243.655054 0.0001 BFGS: 44 15:35:18 -243.655054 0.0001 BFGS: 45 15:35:19 -243.655054 0.0001 BFGS: 46 15:35:19 -243.655054 0.0000 BFGS: 47 15:35:19 -243.655054 0.0000 BFGS: 48 15:35:19 -243.655054 0.0000 BFGS: 49 15:35:19 -243.655054 0.0000 BFGS: 50 15:35:19 -243.655055 0.0000 BFGS: 51 15:35:19 -243.655055 0.0000 BFGS: 52 15:35:19 -243.655055 0.0000 BFGS: 53 15:35:19 -243.655055 0.0000 BFGS: 54 15:35:19 -243.655055 0.0000 BFGS: 55 15:35:19 -243.655055 0.0000 BFGS: 56 15:35:19 -243.655055 0.0000 BFGS: 57 15:35:19 -243.655055 0.0000 BFGS: 58 15:35:19 -243.655055 0.0000 BFGS: 59 15:35:19 -243.655055 0.0000 BFGS: 60 15:35:20 -243.655055 0.0000 BFGS: 61 15:35:20 -243.655055 0.0000 BFGS: 62 15:35:20 -243.655055 0.0000 BFGS: 63 15:35:20 -243.655055 0.0000 BFGS: 64 15:35:20 -243.655055 0.0000 BFGS: 65 15:35:20 -243.655055 0.0000 BFGS: 66 15:35:20 -243.655055 0.0000 BFGS: 67 15:35:20 -243.655055 0.0000 BFGS: 68 15:35:20 -243.655055 0.0000 BFGS: 69 15:35:20 -243.655055 0.0000 BFGS: 70 15:35:20 -243.655055 0.0000 BFGS: 71 15:35:20 -243.655055 0.0000 BFGS: 72 15:35:20 -243.655055 0.0000 BFGS: 73 15:35:20 -243.655055 0.0000 BFGS: 74 15:35:20 -243.655055 0.0000 BFGS: 75 15:35:20 -243.655055 0.0000 BFGS: 76 15:35:20 -243.655055 0.0000 BFGS: 77 15:35:20 -243.655055 0.0000 BFGS: 78 15:35:20 -243.655055 0.0000 BFGS: 79 15:35:20 -243.655055 0.0000 BFGS: 80 15:35:21 -243.655055 0.0000 BFGS: 81 15:35:21 -243.655055 0.0000 BFGS: 82 15:35:21 -243.655055 0.0000 BFGS: 83 15:35:21 -243.655055 0.0000 Minimization converged after 83 steps. Maximum force component: 9.858482918900792e-09 eV/Angstrom Maximum stress component: 1.7654811411101867e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', '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', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.52177849e-50 0.00000000e+00 3.94763159e-02] [1.45278398e-36 2.57243469e-36 1.44739474e-01] [9.68803261e-37 0.00000000e+00 2.50002632e-01] [8.55860123e-36 0.00000000e+00 4.60528947e-01] [0.00000000e+00 1.49033264e-35 6.18423684e-01] [0.00000000e+00 4.69616737e-36 9.34213158e-01] [1.47861283e-36 0.00000000e+00 8.28950000e-01] [3.33333333e-01 6.66666667e-01 6.71055263e-01] [3.33333333e-01 6.66666667e-01 9.86844737e-01] [3.33333333e-01 6.66666667e-01 7.76318421e-01] [3.33333333e-01 6.66666667e-01 5.65792105e-01] [3.33333333e-01 6.66666667e-01 3.55265790e-01] [3.33333333e-01 6.66666667e-01 1.97371053e-01] [6.66666667e-01 3.33333333e-01 8.81581579e-01] [6.66666667e-01 3.33333333e-01 7.23686842e-01] [6.66666667e-01 3.33333333e-01 5.13160526e-01] [6.66666667e-01 3.33333333e-01 4.07897368e-01] [6.66666667e-01 3.33333333e-01 3.02634211e-01] [6.66666667e-01 3.33333333e-01 9.21078948e-02] [0.00000000e+00 5.47705177e-36 2.10528947e-01] [0.00000000e+00 4.47078884e-36 8.94739474e-01] [0.00000000e+00 4.54451014e-36 4.21055263e-01] [2.20183076e-37 0.00000000e+00 7.89476316e-01] [0.00000000e+00 2.92892096e-36 1.05265789e-01] [2.48276905e-37 5.74037619e-37 2.63166795e-06] [0.00000000e+00 5.14156331e-37 5.78950000e-01] [3.33333333e-01 6.66666667e-01 6.31581579e-01] [3.33333333e-01 6.66666667e-01 9.47371053e-01] [3.33333333e-01 6.66666667e-01 5.26318421e-01] [3.33333333e-01 6.66666667e-01 7.36844737e-01] [3.33333333e-01 6.66666667e-01 3.15792105e-01] [3.33333333e-01 6.66666667e-01 1.57897368e-01] [6.66666667e-01 3.33333333e-01 2.63160526e-01] [6.66666667e-01 3.33333333e-01 3.68423684e-01] [6.66666667e-01 3.33333333e-01 4.73686842e-01] [6.66666667e-01 3.33333333e-01 5.26342106e-02] [6.66666667e-01 3.33333333e-01 6.84213158e-01] [6.66666667e-01 3.33333333e-01 8.42107895e-01]] cellpar = Cell([[3.082987217932698, 2.3148137663591175e-18, -1.0291010357042663e-34], [-1.541493608966349, 2.669945250272428, -2.0581924526251963e-34], [-1.5966161353906024e-33, -4.609032480967857e-33, 47.82772192724904]]) forces = [[ 2.31718963e-43 6.68914840e-43 -6.94129909e-09] [-2.56500595e-43 -7.40453229e-43 7.68364972e-09] [-3.04006011e-31 3.51035905e-31 -5.27608002e-09] [ 8.93707507e-44 2.57991062e-43 -2.67716160e-09] [-2.34656438e-43 -6.77394597e-43 7.02929315e-09] [-7.74191292e-44 -2.23489713e-43 2.31914266e-09] [-1.66604880e-43 -4.80946727e-43 4.99076247e-09] [-2.40291803e-44 -6.93662490e-44 7.19810433e-10] [ 2.82615057e-43 8.15839166e-43 -8.46592618e-09] [ 2.31282904e-43 6.67656047e-43 -6.92823665e-09] [ 3.24273078e-30 -2.80828724e-30 2.98719538e-09] [-1.10377124e-43 -3.18631222e-43 3.30642180e-09] [ 3.24273078e-30 -2.80828724e-30 1.89858484e-09] [-3.28684645e-43 -9.48830576e-43 9.84597204e-09] [ 2.66742434e-43 7.70018863e-43 -7.99045097e-09] [ 1.47619256e-43 4.26139966e-43 -4.42203518e-09] [-8.82127501e-44 -2.54648203e-43 2.64247291e-09] [ 1.04730478e-43 3.02330762e-43 -3.13727266e-09] [-1.02330449e-43 -2.95402478e-43 3.06537817e-09] [ 1.38496324e-43 3.99804338e-43 -4.14875156e-09] [-1.76742071e-43 -5.10210266e-43 5.29442890e-09] [ 4.00998636e-44 1.15758303e-43 -1.20121868e-09] [-4.71151427e-44 -1.36009663e-43 1.41136614e-09] [-5.06676685e-32 -7.04313782e-43 7.30863192e-09] [ 3.04777222e-43 8.79815808e-43 -9.12980891e-09] [-2.24065310e-43 -6.46820653e-43 6.71202871e-09] [-1.16576160e-43 -3.36526293e-43 3.49211815e-09] [ 2.00941440e-43 5.80067810e-43 -6.01933747e-09] [-2.24089845e-44 -6.46891480e-44 6.71276368e-10] [ 2.95490461e-43 8.53007245e-43 -8.85161766e-09] [-5.64289001e-44 -1.62896157e-43 1.69036607e-09] [-1.44960103e-43 -4.18463656e-43 4.34237846e-09] [ 1.53567381e-43 4.43310720e-43 -4.60021532e-09] [-1.22141493e-43 -3.52592019e-43 3.65883146e-09] [ 1.73106151e-43 4.99714275e-43 -5.18551246e-09] [-9.77187564e-45 -2.82089672e-44 2.92723179e-10] [ 2.08521325e-43 6.01949046e-43 -6.24639807e-09] [-3.29102292e-43 -9.50036217e-43 9.85848292e-09]] stress = [ 5.37863145e-13 5.37863145e-13 -1.76548114e-12 -1.30298077e-41 -4.51365779e-42 -1.01260542e-28] energy per atom = -6.411975118437833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0