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_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', '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 11:49:02 -240.787419 0.243852 BFGS: 1 11:49:02 -240.794040 0.185765 BFGS: 2 11:49:02 -240.796108 0.177018 BFGS: 3 11:49:02 -240.799927 0.163183 BFGS: 4 11:49:02 -240.803876 0.147902 BFGS: 5 11:49:03 -240.811766 0.164064 BFGS: 6 11:49:03 -240.820193 0.154601 BFGS: 7 11:49:03 -240.826155 0.103295 BFGS: 8 11:49:03 -240.827953 0.049041 BFGS: 9 11:49:03 -240.828250 0.025691 BFGS: 10 11:49:03 -240.828311 0.012768 BFGS: 11 11:49:03 -240.828348 0.012662 BFGS: 12 11:49:04 -240.828374 0.011800 BFGS: 13 11:49:04 -240.828395 0.011607 BFGS: 14 11:49:04 -240.828413 0.009840 BFGS: 15 11:49:04 -240.828429 0.009304 BFGS: 16 11:49:04 -240.828442 0.008987 BFGS: 17 11:49:04 -240.828458 0.011560 BFGS: 18 11:49:04 -240.828479 0.013220 BFGS: 19 11:49:04 -240.828508 0.013069 BFGS: 20 11:49:04 -240.828541 0.012363 BFGS: 21 11:49:04 -240.828566 0.010277 BFGS: 22 11:49:04 -240.828578 0.005327 BFGS: 23 11:49:05 -240.828583 0.004994 BFGS: 24 11:49:05 -240.828587 0.004143 BFGS: 25 11:49:05 -240.828591 0.003863 BFGS: 26 11:49:05 -240.828593 0.003306 BFGS: 27 11:49:05 -240.828594 0.002040 BFGS: 28 11:49:05 -240.828595 0.001762 BFGS: 29 11:49:05 -240.828596 0.001125 BFGS: 30 11:49:05 -240.828596 0.000628 BFGS: 31 11:49:05 -240.828596 0.000455 BFGS: 32 11:49:05 -240.828596 0.000336 BFGS: 33 11:49:05 -240.828596 0.000324 BFGS: 34 11:49:05 -240.828596 0.000258 BFGS: 35 11:49:05 -240.828596 0.000282 BFGS: 36 11:49:06 -240.828596 0.000256 BFGS: 37 11:49:06 -240.828596 0.000270 BFGS: 38 11:49:06 -240.828596 0.000191 BFGS: 39 11:49:06 -240.828596 0.000086 BFGS: 40 11:49:06 -240.828596 0.000031 BFGS: 41 11:49:06 -240.828596 0.000011 BFGS: 42 11:49:06 -240.828596 0.000007 BFGS: 43 11:49:06 -240.828596 0.000008 BFGS: 44 11:49:06 -240.828596 0.000014 BFGS: 45 11:49:06 -240.828596 0.000019 BFGS: 46 11:49:06 -240.828596 0.000025 BFGS: 47 11:49:06 -240.828596 0.000023 BFGS: 48 11:49:06 -240.828596 0.000012 BFGS: 49 11:49:06 -240.828596 0.000003 BFGS: 50 11:49:06 -240.828596 0.000001 BFGS: 51 11:49:06 -240.828596 0.000001 BFGS: 52 11:49:06 -240.828596 0.000001 BFGS: 53 11:49:06 -240.828596 0.000001 BFGS: 54 11:49:06 -240.828596 0.000000 BFGS: 55 11:49:06 -240.828596 0.000000 BFGS: 56 11:49:07 -240.828596 0.000000 BFGS: 57 11:49:07 -240.828596 0.000000 BFGS: 58 11:49:07 -240.828596 0.000000 BFGS: 59 11:49:07 -240.828596 0.000000 BFGS: 60 11:49:07 -240.828596 0.000000 BFGS: 61 11:49:07 -240.828596 0.000000 BFGS: 62 11:49:07 -240.828596 0.000000 BFGS: 63 11:49:07 -240.828596 0.000000 BFGS: 64 11:49:07 -240.828596 0.000000 BFGS: 65 11:49:07 -240.828596 0.000000 BFGS: 66 11:49:07 -240.828596 0.000000 BFGS: 67 11:49:07 -240.828596 0.000000 BFGS: 68 11:49:07 -240.828596 0.000000 BFGS: 69 11:49:07 -240.828596 0.000000 BFGS: 70 11:49:07 -240.828596 0.000000 BFGS: 71 11:49:07 -240.828596 0.000000 BFGS: 72 11:49:07 -240.828596 0.000000 BFGS: 73 11:49:07 -240.828596 0.000000 BFGS: 74 11:49:07 -240.828596 0.000000 BFGS: 75 11:49:07 -240.828596 0.000000 BFGS: 76 11:49:07 -240.828596 0.000000 BFGS: 77 11:49:07 -240.828596 0.000000 BFGS: 78 11:49:07 -240.828596 0.000000 BFGS: 79 11:49:08 -240.828596 0.000000 BFGS: 80 11:49:08 -240.828596 0.000000 BFGS: 81 11:49:08 -240.828596 0.000000 BFGS: 82 11:49:08 -240.828596 0.000000 BFGS: 83 11:49:08 -240.828596 0.000000 BFGS: 84 11:49:08 -240.828596 0.000000 BFGS: 85 11:49:08 -240.828596 0.000000 BFGS: 86 11:49:08 -240.828596 0.000000 BFGS: 87 11:49:08 -240.828596 0.000000 BFGS: 88 11:49:08 -240.828596 0.000000 BFGS: 89 11:49:08 -240.828596 0.000000 BFGS: 90 11:49:08 -240.828596 0.000000 Minimization converged after 90 steps. Maximum force component: 9.644863630846292e-09 eV/Angstrom Maximum stress component: 9.530102466835938e-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 0.00000000e+00 3.94763158e-02] [0.00000000e+00 6.97004019e-36 1.44739474e-01] [1.19880435e-36 0.00000000e+00 2.50002632e-01] [9.27749665e-36 0.00000000e+00 4.60528947e-01] [1.44951894e-36 7.04044464e-37 6.18423684e-01] [9.00093367e-36 0.00000000e+00 9.34213158e-01] [8.14461626e-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] [1.09108746e-36 0.00000000e+00 2.10528947e-01] [1.75099305e-36 0.00000000e+00 8.94739474e-01] [2.31589735e-37 0.00000000e+00 4.21055263e-01] [3.25710643e-36 0.00000000e+00 7.89476316e-01] [9.61821197e-37 0.00000000e+00 1.05265790e-01] [0.00000000e+00 7.60368021e-36 2.63160230e-06] [0.00000000e+00 1.97132450e-36 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, 9.768924415102444e-19, 9.451653911862525e-23], [-1.5423389059267976, 2.6714093475554046, 1.8903307823725046e-22], [1.4663597755200376e-21, 4.233016055626647e-21, 47.85394884633634]]) forces = [[ 2.62813167e-31 7.58676264e-31 8.57678182e-09] [-1.50487696e-31 -4.34420559e-31 -4.91109387e-09] [ 5.56412454e-32 1.60622440e-31 1.81582539e-09] [ 8.25921943e-33 2.38423128e-32 2.69535670e-10] [-9.21307216e-32 -2.65958485e-31 -3.00664197e-09] [-4.27963588e-32 -1.23542446e-31 -1.39663867e-09] [-1.71833651e-31 -4.96041024e-31 -5.60770890e-09] [ 1.03004586e-31 2.97348629e-31 3.36150534e-09] [ 1.97156941e-31 5.69143065e-31 6.43412233e-09] [ 1.21541069e-31 3.50858845e-31 3.96643457e-09] [-1.66669925e-31 -4.81134630e-31 -5.43919316e-09] [ 3.30754788e-30 -2.62784954e-30 2.05724458e-09] [-1.72795910e-31 -4.98818825e-31 -5.63911174e-09] [-2.95541756e-31 -8.53155562e-31 -9.64486363e-09] [ 2.57999506e-31 7.44780421e-31 8.41969029e-09] [-3.30125043e-32 -9.52988912e-32 -1.07734726e-09] [ 4.80181831e-32 1.38616555e-31 1.56705040e-09] [ 8.25616567e-32 2.38334973e-31 2.69436012e-09] [-6.68878854e-32 -1.93088693e-31 -2.18285410e-09] [-3.47250917e-32 -1.00242705e-31 -1.13323673e-09] [-2.09773167e-31 -6.05562971e-31 -6.84584680e-09] [ 3.49696863e-32 1.00948789e-31 1.14121896e-09] [-5.75883721e-32 -1.66243311e-31 -1.87936894e-09] [-1.12277632e-31 -3.24117606e-31 -3.66412674e-09] [ 2.90595309e-31 8.38876400e-31 9.48343871e-09] [-1.75806601e-31 -5.07509943e-31 -5.73736422e-09] [ 2.24596306e-32 6.48353687e-32 7.32959284e-10] [ 8.83827817e-32 2.55139114e-31 2.88432974e-09] [ 3.14664342e-30 -3.09234071e-30 -3.19379537e-09] [-2.98131788e-30 3.56959445e-30 8.58911540e-09] [ 8.96607925e-32 2.58828414e-31 2.92603701e-09] [-2.13125361e-31 -6.15239922e-31 -6.95524405e-09] [ 8.78565857e-31 -5.07778291e-31 2.20082684e-09] [ 3.28731043e-30 -2.68627003e-30 1.39680507e-09] [-7.53212140e-33 -2.17433616e-32 -2.45807174e-10] [ 8.72413060e-32 2.51843957e-31 2.84707823e-09] [ 3.41541043e-30 -2.31647718e-30 5.57728727e-09] [-2.56826313e-31 -7.41393705e-31 -8.38140370e-09]] stress = [ 4.05618937e-12 4.05618937e-12 9.53010247e-12 -6.45622364e-29 -2.23650147e-29 1.72377792e-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