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_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 11:40:07 -240.787419 0.243852 BFGS: 1 11:40:07 -240.794040 0.185765 BFGS: 2 11:40:07 -240.796108 0.177018 BFGS: 3 11:40:07 -240.799927 0.163183 BFGS: 4 11:40:07 -240.803876 0.147902 BFGS: 5 11:40:07 -240.811766 0.164064 BFGS: 6 11:40:07 -240.820193 0.154601 BFGS: 7 11:40:07 -240.826155 0.103295 BFGS: 8 11:40:07 -240.827953 0.049041 BFGS: 9 11:40:07 -240.828250 0.025691 BFGS: 10 11:40:07 -240.828311 0.012768 BFGS: 11 11:40:07 -240.828348 0.012662 BFGS: 12 11:40:07 -240.828374 0.011800 BFGS: 13 11:40:07 -240.828395 0.011607 BFGS: 14 11:40:07 -240.828413 0.009840 BFGS: 15 11:40:07 -240.828429 0.009304 BFGS: 16 11:40:07 -240.828442 0.008987 BFGS: 17 11:40:07 -240.828458 0.011560 BFGS: 18 11:40:07 -240.828479 0.013220 BFGS: 19 11:40:07 -240.828508 0.013069 BFGS: 20 11:40:07 -240.828541 0.012363 BFGS: 21 11:40:07 -240.828566 0.010277 BFGS: 22 11:40:07 -240.828578 0.005327 BFGS: 23 11:40:07 -240.828583 0.004994 BFGS: 24 11:40:07 -240.828587 0.004143 BFGS: 25 11:40:07 -240.828591 0.003863 BFGS: 26 11:40:07 -240.828593 0.003306 BFGS: 27 11:40:07 -240.828594 0.002040 BFGS: 28 11:40:07 -240.828595 0.001762 BFGS: 29 11:40:07 -240.828596 0.001125 BFGS: 30 11:40:07 -240.828596 0.000628 BFGS: 31 11:40:07 -240.828596 0.000455 BFGS: 32 11:40:07 -240.828596 0.000336 BFGS: 33 11:40:07 -240.828596 0.000324 BFGS: 34 11:40:07 -240.828596 0.000258 BFGS: 35 11:40:07 -240.828596 0.000282 BFGS: 36 11:40:07 -240.828596 0.000256 BFGS: 37 11:40:07 -240.828596 0.000270 BFGS: 38 11:40:07 -240.828596 0.000191 BFGS: 39 11:40:07 -240.828596 0.000086 BFGS: 40 11:40:07 -240.828596 0.000031 BFGS: 41 11:40:07 -240.828596 0.000011 BFGS: 42 11:40:07 -240.828596 0.000007 BFGS: 43 11:40:07 -240.828596 0.000008 BFGS: 44 11:40:07 -240.828596 0.000014 BFGS: 45 11:40:07 -240.828596 0.000019 BFGS: 46 11:40:07 -240.828596 0.000025 BFGS: 47 11:40:07 -240.828596 0.000023 BFGS: 48 11:40:07 -240.828596 0.000012 BFGS: 49 11:40:07 -240.828596 0.000003 BFGS: 50 11:40:07 -240.828596 0.000001 BFGS: 51 11:40:07 -240.828596 0.000001 BFGS: 52 11:40:07 -240.828596 0.000001 BFGS: 53 11:40:07 -240.828596 0.000001 BFGS: 54 11:40:07 -240.828596 0.000000 BFGS: 55 11:40:07 -240.828596 0.000000 BFGS: 56 11:40:07 -240.828596 0.000000 BFGS: 57 11:40:07 -240.828596 0.000000 BFGS: 58 11:40:07 -240.828596 0.000000 BFGS: 59 11:40:07 -240.828596 0.000000 BFGS: 60 11:40:07 -240.828596 0.000000 BFGS: 61 11:40:08 -240.828596 0.000000 BFGS: 62 11:40:08 -240.828596 0.000000 BFGS: 63 11:40:08 -240.828596 0.000000 BFGS: 64 11:40:08 -240.828596 0.000000 BFGS: 65 11:40:08 -240.828596 0.000000 BFGS: 66 11:40:08 -240.828596 0.000000 BFGS: 67 11:40:08 -240.828596 0.000000 BFGS: 68 11:40:08 -240.828596 0.000000 BFGS: 69 11:40:08 -240.828596 0.000000 BFGS: 70 11:40:08 -240.828596 0.000000 BFGS: 71 11:40:08 -240.828596 0.000000 BFGS: 72 11:40:08 -240.828596 0.000000 BFGS: 73 11:40:08 -240.828596 0.000000 BFGS: 74 11:40:08 -240.828596 0.000000 BFGS: 75 11:40:08 -240.828596 0.000000 BFGS: 76 11:40:08 -240.828596 0.000000 BFGS: 77 11:40:08 -240.828596 0.000000 BFGS: 78 11:40:08 -240.828596 0.000000 BFGS: 79 11:40:08 -240.828596 0.000000 BFGS: 80 11:40:08 -240.828596 0.000000 BFGS: 81 11:40:08 -240.828596 0.000000 BFGS: 82 11:40:08 -240.828596 0.000000 BFGS: 83 11:40:08 -240.828596 0.000000 BFGS: 84 11:40:08 -240.828596 0.000000 BFGS: 85 11:40:08 -240.828596 0.000000 BFGS: 86 11:40:08 -240.828596 0.000000 BFGS: 87 11:40:08 -240.828596 0.000000 BFGS: 88 11:40:08 -240.828596 0.000000 BFGS: 89 11:40:08 -240.828596 0.000000 BFGS: 90 11:40:08 -240.828596 0.000000 Minimization converged after 90 steps. Maximum force component: 9.644638379140423e-09 eV/Angstrom Maximum stress component: 9.527015067132895e-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] [7.24852244e-36 0.00000000e+00 1.44739474e-01] [0.00000000e+00 2.46253917e-36 2.50002632e-01] [6.95111662e-36 0.00000000e+00 4.60528947e-01] [7.58534247e-37 5.78991235e-37 6.18423684e-01] [8.03855876e-36 0.00000000e+00 9.34213158e-01] [0.00000000e+00 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 6.92582058e-37 2.10528947e-01] [2.49662557e-36 0.00000000e+00 8.94739474e-01] [0.00000000e+00 1.35182616e-36 4.21055263e-01] [0.00000000e+00 0.00000000e+00 7.89476316e-01] [7.90885380e-37 0.00000000e+00 1.05265790e-01] [0.00000000e+00 0.00000000e+00 2.63160230e-06] [9.38403320e-38 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([[3.0846778118535965, 2.8401489394839975e-19, -3.136013791228474e-45], [-1.5423389059267982, 2.671409347555405, 1.2787587531380586e-41], [-4.86506561862876e-44, -1.100210176445619e-39, 47.85394884633634]]) forces = [[-8.71962412e-54 -1.97189924e-49 8.57683081e-09] [ 4.99285543e-54 1.12910920e-49 -4.91109200e-09] [-1.84599620e-54 -4.17462777e-50 1.81576601e-09] [-2.74093173e-55 -6.19847956e-51 2.69604599e-10] [ 3.05693593e-54 6.91310720e-50 -3.00687528e-09] [ 1.41890662e-54 3.20878612e-50 -1.39567049e-09] [ 5.70079744e-54 1.28920673e-49 -5.60744069e-09] [-3.41740500e-54 -7.72828992e-50 3.36144128e-09] [-6.54113993e-54 -1.47924597e-49 6.43402166e-09] [-4.03287948e-54 -9.12015457e-50 3.96683670e-09] [ 5.52987336e-54 1.25055311e-49 -5.43931568e-09] [-2.09153458e-54 -4.72990049e-50 2.05728343e-09] [ 5.73290250e-54 1.29646713e-49 -5.63901999e-09] [ 9.80520933e-54 2.21739889e-49 -9.64463838e-09] [-8.55982360e-54 -1.93576115e-49 8.41964719e-09] [ 1.09507915e-54 2.47646655e-50 -1.07714604e-09] [-1.59354835e-54 -3.60372962e-50 1.56745226e-09] [-2.73923249e-54 -6.19463681e-50 2.69437458e-09] [ 2.21918558e-54 5.01857683e-50 -2.18284401e-09] [ 1.15204662e-54 2.60529562e-50 -1.13318061e-09] [ 6.96031411e-54 1.57404011e-49 -6.84633140e-09] [-1.15981206e-54 -2.62285677e-50 1.14081888e-09] [ 1.91079823e-54 4.32117431e-50 -1.87950683e-09] [ 3.72509174e-54 8.42410804e-50 -3.66408931e-09] [-9.64130387e-54 -2.18033249e-49 9.48341705e-09] [ 5.83269084e-54 1.31903376e-49 -5.73717419e-09] [-7.45199767e-55 -1.68523188e-50 7.32996311e-10] [-2.93202909e-54 -6.63063665e-50 2.88401393e-09] [ 3.24690756e-54 7.34271851e-50 -3.19373592e-09] [-8.73188751e-54 -1.97467254e-49 8.58889337e-09] [-2.97476961e-54 -6.72729219e-50 2.92605452e-09] [ 7.07112589e-54 1.59909964e-49 -6.95532852e-09] [-2.23733133e-54 -5.05961254e-50 2.20069260e-09] [-1.41965129e-54 -3.21047016e-50 1.39640296e-09] [ 2.50036899e-55 5.65445899e-51 -2.45942273e-10] [-2.89443836e-54 -6.54562710e-50 2.84703879e-09] [-5.67027395e-54 -1.28230400e-49 5.57741705e-09] [ 8.52121652e-54 1.92703036e-49 -8.38167235e-09]] stress = [ 4.05880323e-12 4.05880323e-12 9.52701507e-12 1.02846842e-33 -6.61131046e-50 -4.09266949e-28] 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