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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 12:50:00 -240.787419 0.243852 BFGS: 1 12:50:00 -240.794040 0.185765 BFGS: 2 12:50:00 -240.796108 0.177018 BFGS: 3 12:50:00 -240.799927 0.163183 BFGS: 4 12:50:00 -240.803876 0.147902 BFGS: 5 12:50:00 -240.811766 0.164064 BFGS: 6 12:50:00 -240.820193 0.154601 BFGS: 7 12:50:00 -240.826155 0.103295 BFGS: 8 12:50:00 -240.827953 0.049041 BFGS: 9 12:50:01 -240.828250 0.025691 BFGS: 10 12:50:01 -240.828311 0.012768 BFGS: 11 12:50:01 -240.828348 0.012662 BFGS: 12 12:50:01 -240.828374 0.011800 BFGS: 13 12:50:01 -240.828395 0.011607 BFGS: 14 12:50:01 -240.828413 0.009840 BFGS: 15 12:50:01 -240.828429 0.009304 BFGS: 16 12:50:01 -240.828442 0.008987 BFGS: 17 12:50:01 -240.828458 0.011560 BFGS: 18 12:50:01 -240.828479 0.013220 BFGS: 19 12:50:01 -240.828508 0.013069 BFGS: 20 12:50:01 -240.828541 0.012363 BFGS: 21 12:50:01 -240.828566 0.010277 BFGS: 22 12:50:01 -240.828578 0.005327 BFGS: 23 12:50:01 -240.828583 0.004994 BFGS: 24 12:50:01 -240.828587 0.004143 BFGS: 25 12:50:01 -240.828591 0.003863 BFGS: 26 12:50:01 -240.828593 0.003306 BFGS: 27 12:50:01 -240.828594 0.002040 BFGS: 28 12:50:01 -240.828595 0.001762 BFGS: 29 12:50:02 -240.828596 0.001125 BFGS: 30 12:50:02 -240.828596 0.000628 BFGS: 31 12:50:02 -240.828596 0.000455 BFGS: 32 12:50:02 -240.828596 0.000336 BFGS: 33 12:50:02 -240.828596 0.000324 BFGS: 34 12:50:03 -240.828596 0.000258 BFGS: 35 12:50:03 -240.828596 0.000282 BFGS: 36 12:50:03 -240.828596 0.000256 BFGS: 37 12:50:03 -240.828596 0.000270 BFGS: 38 12:50:03 -240.828596 0.000191 BFGS: 39 12:50:03 -240.828596 0.000086 BFGS: 40 12:50:04 -240.828596 0.000031 BFGS: 41 12:50:04 -240.828596 0.000011 BFGS: 42 12:50:04 -240.828596 0.000007 BFGS: 43 12:50:04 -240.828596 0.000008 BFGS: 44 12:50:04 -240.828596 0.000014 BFGS: 45 12:50:04 -240.828596 0.000019 BFGS: 46 12:50:04 -240.828596 0.000025 BFGS: 47 12:50:04 -240.828596 0.000023 BFGS: 48 12:50:04 -240.828596 0.000012 BFGS: 49 12:50:05 -240.828596 0.000003 BFGS: 50 12:50:05 -240.828596 0.000001 BFGS: 51 12:50:05 -240.828596 0.000001 BFGS: 52 12:50:06 -240.828596 0.000001 BFGS: 53 12:50:06 -240.828596 0.000001 BFGS: 54 12:50:06 -240.828596 0.000000 BFGS: 55 12:50:07 -240.828596 0.000000 BFGS: 56 12:50:07 -240.828596 0.000000 BFGS: 57 12:50:07 -240.828596 0.000000 BFGS: 58 12:50:07 -240.828596 0.000000 BFGS: 59 12:50:07 -240.828596 0.000000 BFGS: 60 12:50:08 -240.828596 0.000000 BFGS: 61 12:50:08 -240.828596 0.000000 BFGS: 62 12:50:08 -240.828596 0.000000 BFGS: 63 12:50:08 -240.828596 0.000000 BFGS: 64 12:50:08 -240.828596 0.000000 BFGS: 65 12:50:08 -240.828596 0.000000 BFGS: 66 12:50:08 -240.828596 0.000000 BFGS: 67 12:50:08 -240.828596 0.000000 BFGS: 68 12:50:08 -240.828596 0.000000 BFGS: 69 12:50:08 -240.828596 0.000000 BFGS: 70 12:50:09 -240.828596 0.000000 BFGS: 71 12:50:09 -240.828596 0.000000 BFGS: 72 12:50:09 -240.828596 0.000000 BFGS: 73 12:50:09 -240.828596 0.000000 BFGS: 74 12:50:09 -240.828596 0.000000 BFGS: 75 12:50:09 -240.828596 0.000000 BFGS: 76 12:50:09 -240.828596 0.000000 BFGS: 77 12:50:09 -240.828596 0.000000 BFGS: 78 12:50:09 -240.828596 0.000000 BFGS: 79 12:50:09 -240.828596 0.000000 BFGS: 80 12:50:09 -240.828596 0.000000 BFGS: 81 12:50:09 -240.828596 0.000000 BFGS: 82 12:50:10 -240.828596 0.000000 BFGS: 83 12:50:10 -240.828596 0.000000 BFGS: 84 12:50:10 -240.828596 0.000000 BFGS: 85 12:50:10 -240.828596 0.000000 BFGS: 86 12:50:10 -240.828596 0.000000 BFGS: 87 12:50:10 -240.828596 0.000000 BFGS: 88 12:50:10 -240.828596 0.000000 BFGS: 89 12:50:10 -240.828596 0.000000 BFGS: 90 12:50:10 -240.828596 0.000000 Minimization converged after 90 steps. Maximum force component: 9.644475927652279e-09 eV/Angstrom Maximum stress component: 9.528592460023625e-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 = [[0.00000000e+00 1.91324022e-42 3.94763158e-02] [0.00000000e+00 7.49181924e-36 1.44739474e-01] [7.68154181e-37 0.00000000e+00 2.50002632e-01] [8.60425131e-36 0.00000000e+00 4.60528947e-01] [3.81135923e-36 0.00000000e+00 6.18423684e-01] [1.79872160e-36 0.00000000e+00 9.34213158e-01] [0.00000000e+00 1.08601597e-35 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 1.25213873e-36 2.10528947e-01] [2.89365613e-36 0.00000000e+00 8.94739474e-01] [4.69386146e-37 0.00000000e+00 4.21055263e-01] [9.48262243e-37 0.00000000e+00 7.89476316e-01] [0.00000000e+00 2.10830563e-36 1.05265790e-01] [1.39873688e-36 0.00000000e+00 2.63160230e-06] [3.26931377e-37 0.00000000e+00 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 1.57897369e-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([[3.084677811853595, -1.3770411267964275e-19, -4.4353324331291345e-34], [-1.5423389059267976, 2.671409347555403, -8.870674090963196e-34], [-6.881116396786301e-33, -1.9864044333140727e-32, 47.85394884633634]]) forces = [[-1.23329316e-42 -3.56020573e-42 8.57679835e-09] [ 7.06188018e-43 2.03858637e-42 -4.91110502e-09] [-2.61113471e-43 -7.53768614e-43 1.81588422e-09] [-8.11127244e-31 7.02456799e-31 2.69547913e-10] [ 4.32351310e-43 1.24808899e-42 -3.00673848e-09] [ 2.00722579e-43 5.79435368e-43 -1.39590257e-09] [ 8.06356354e-43 2.32774704e-42 -5.60771443e-09] [-4.83362935e-43 -1.39534666e-42 3.36149308e-09] [-9.25141093e-43 -2.67064857e-42 6.43378952e-09] [-5.70367619e-43 -1.64650720e-42 3.96655736e-09] [ 7.82143997e-43 2.25785209e-42 -5.43933232e-09] [-2.95795680e-43 -8.53887387e-43 2.05707774e-09] [ 8.10859845e-43 2.34074749e-42 -5.63903345e-09] [ 1.38681892e-42 4.00339579e-42 -9.64447593e-09] [-1.21071916e-42 -3.49504030e-42 8.41981003e-09] [ 1.54923691e-43 4.47225549e-43 -1.07739936e-09] [-2.25344263e-43 -6.50511947e-43 1.56713129e-09] [-3.87437043e-43 -1.11843285e-42 2.69438727e-09] [ 3.13883099e-43 9.06101196e-43 -2.18286465e-09] [ 1.62942899e-43 4.70374976e-43 -1.13316803e-09] [ 9.84485933e-43 2.84196213e-42 -6.84649652e-09] [ 5.06954527e-32 -4.73601473e-43 1.14094090e-09] [ 2.70203342e-43 7.80008775e-43 -1.87909871e-09] [ 5.26879698e-43 1.52096856e-42 -3.66412551e-09] [-1.36365479e-42 -3.93652681e-42 9.48338362e-09] [ 8.24988224e-43 2.38153255e-42 -5.73728767e-09] [-1.05390339e-43 -3.04235279e-43 7.32925241e-10] [-4.14756770e-43 -1.19729799e-42 2.88437923e-09] [ 4.59232433e-43 1.32568800e-42 -3.19368022e-09] [-1.23506577e-42 -3.56532281e-42 8.58912578e-09] [-4.20756866e-43 -1.21461876e-42 2.92610623e-09] [ 1.00012382e-42 2.88710476e-42 -6.95524844e-09] [ 8.11127244e-31 -7.02456799e-31 2.20073692e-09] [-2.00834136e-43 -5.79757403e-43 1.39667837e-09] [-4.05563622e-31 3.51228399e-31 -2.45884254e-10] [-4.09386481e-43 -1.18179533e-42 2.84703216e-09] [-8.01982614e-43 -2.31512116e-42 5.57729775e-09] [-8.11127244e-31 7.02456799e-31 -8.38152740e-09]] stress = [ 4.05573514e-12 4.05573514e-12 9.52859246e-12 3.02920116e-40 1.04934606e-40 -1.67045034e-27] energy per atom = -6.337594632028322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0