element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 15:33:08 -203.691086 0.7600 BFGS: 1 15:33:08 -203.742497 0.3626 BFGS: 2 15:33:08 -203.751860 0.3453 BFGS: 3 15:33:08 -203.771054 0.2890 BFGS: 4 15:33:08 -203.777397 0.2689 BFGS: 5 15:33:08 -203.797501 0.2042 BFGS: 6 15:33:08 -203.814753 0.2336 BFGS: 7 15:33:08 -203.830217 0.2042 BFGS: 8 15:33:08 -203.841561 0.1631 BFGS: 9 15:33:08 -203.845860 0.1713 BFGS: 10 15:33:08 -203.850667 0.1234 BFGS: 11 15:33:08 -203.853215 0.0819 BFGS: 12 15:33:08 -203.854577 0.0670 BFGS: 13 15:33:08 -203.855101 0.0638 BFGS: 14 15:33:08 -203.855679 0.0596 BFGS: 15 15:33:08 -203.856536 0.0527 BFGS: 16 15:33:08 -203.857443 0.0484 BFGS: 17 15:33:08 -203.857911 0.0380 BFGS: 18 15:33:08 -203.858038 0.0364 BFGS: 19 15:33:08 -203.858095 0.0355 BFGS: 20 15:33:08 -203.858194 0.0325 BFGS: 21 15:33:08 -203.858362 0.0253 BFGS: 22 15:33:09 -203.858573 0.0255 BFGS: 23 15:33:09 -203.858720 0.0168 BFGS: 24 15:33:09 -203.858769 0.0090 BFGS: 25 15:33:09 -203.858779 0.0041 BFGS: 26 15:33:09 -203.858781 0.0028 BFGS: 27 15:33:09 -203.858782 0.0013 BFGS: 28 15:33:09 -203.858782 0.0009 BFGS: 29 15:33:09 -203.858782 0.0005 BFGS: 30 15:33:09 -203.858782 0.0003 BFGS: 31 15:33:09 -203.858782 0.0001 BFGS: 32 15:33:09 -203.858782 0.0001 BFGS: 33 15:33:09 -203.858782 0.0000 BFGS: 34 15:33:09 -203.858782 0.0000 BFGS: 35 15:33:09 -203.858782 0.0000 BFGS: 36 15:33:09 -203.858782 0.0000 BFGS: 37 15:33:09 -203.858782 0.0000 BFGS: 38 15:33:09 -203.858782 0.0000 BFGS: 39 15:33:09 -203.858782 0.0000 BFGS: 40 15:33:09 -203.858782 0.0000 BFGS: 41 15:33:09 -203.858782 0.0000 BFGS: 42 15:33:10 -203.858782 0.0000 Minimization converged after 42 steps. Maximum force component: 2.182480640655626e-09 eV/Angstrom Maximum stress component: 6.574391230747368e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.37746603e-34 0.00000000e+00 1.71331057e-01] [0.00000000e+00 3.45022387e-36 6.71331057e-01] [0.00000000e+00 7.26991095e-35 2.96620628e-01] [2.65365419e-35 0.00000000e+00 7.96620628e-01] [2.97785631e-35 0.00000000e+00 4.21948528e-01] [0.00000000e+00 1.49131527e-35 9.21948528e-01] [3.33333333e-01 6.66666667e-01 4.67528400e-02] [6.66666667e-01 3.33333333e-01 5.46752840e-01] [3.33333333e-01 6.66666667e-01 6.09304560e-01] [6.66666667e-01 3.33333333e-01 1.09304560e-01] [3.33333333e-01 6.66666667e-01 2.34112409e-01] [6.66666667e-01 3.33333333e-01 7.34112409e-01] [3.33333333e-01 6.66666667e-01 8.59394319e-01] [6.66666667e-01 3.33333333e-01 3.59394319e-01] [3.33333333e-01 6.66666667e-01 4.83975181e-01] [6.66666667e-01 3.33333333e-01 9.83975181e-01] [1.27290956e-35 0.00000000e+00 1.24977937e-01] [0.00000000e+00 2.22688018e-35 6.24977937e-01] [0.00000000e+00 1.10524213e-35 2.50175758e-01] [4.25791409e-36 0.00000000e+00 7.50175758e-01] [4.66447384e-36 0.00000000e+00 3.75464572e-01] [0.00000000e+00 0.00000000e+00 8.75464572e-01] [3.33333333e-01 6.66666667e-01 1.53224289e-04] [6.66666667e-01 3.33333333e-01 5.00153224e-01] [3.33333333e-01 6.66666667e-01 5.62820973e-01] [6.66666667e-01 3.33333333e-01 6.28209728e-02] [3.33333333e-01 6.66666667e-01 1.87511486e-01] [6.66666667e-01 3.33333333e-01 6.87511486e-01] [3.33333333e-01 6.66666667e-01 8.12794641e-01] [6.66666667e-01 3.33333333e-01 3.12794641e-01] [3.33333333e-01 6.66666667e-01 4.37621907e-01] [6.66666667e-01 3.33333333e-01 9.37621907e-01]] cellpar = Cell([[3.06589306211263, 1.5073927681158481e-18, -2.9011427792259132e-27], [-1.532946531056315, 2.6551412770759995, -5.802285558392222e-27], [-3.850867009792567e-26, -1.111649552301575e-25, 40.69496930556219]]) forces = [[-3.02322462e-31 -8.72729775e-31 2.18248064e-09] [-4.53482661e-31 -1.30909168e-30 2.18248064e-09] [-5.03868519e-31 1.57089943e-30 1.25776339e-09] [ 6.04639604e-31 3.49086089e-31 1.25776339e-09] [-6.49485080e-37 -1.87490193e-36 6.86359081e-10] [ 2.01546282e-31 -3.49091400e-31 6.86359081e-10] [-6.04640228e-31 3.49091161e-31 -5.98657259e-10] [ 7.68398242e-31 -2.83633604e-31 -5.98657259e-10] [-1.07071623e-30 -2.39993721e-31 -1.95035055e-09] [ 4.03095708e-31 -6.98173723e-31 -1.95035055e-09] [ 5.82804780e-37 1.68241248e-36 -6.15893059e-10] [ 2.51939492e-32 -4.36345082e-32 -6.15893059e-10] [-6.04640694e-31 3.49089815e-31 -1.05921744e-10] [ 1.00773476e-30 -1.04726829e-30 -1.05921744e-10] [ 4.53479476e-31 -2.61820377e-31 1.18348989e-09] [-1.51161318e-31 -4.36365139e-31 1.18348989e-09] [ 7.05416042e-31 -5.23629142e-31 -1.88375890e-09] [-4.53478813e-31 -6.10901523e-31 -1.88375890e-09] [-6.04639372e-31 1.04727268e-30 -1.50260557e-09] [ 2.01548353e-31 3.49093630e-31 -1.50260557e-09] [ 1.10850820e-30 -1.22181312e-30 -7.95292443e-11] [ 3.02320472e-31 -5.23634071e-31 -7.95292443e-11] [ 3.02319359e-31 -5.23637285e-31 1.09708667e-09] [-2.01547970e-31 -2.99687143e-36 1.09708667e-09] [-6.29832659e-31 7.41819577e-31 -1.58712579e-09] [ 7.05415762e-31 -5.23629952e-31 -1.58712579e-09] [ 6.04638822e-31 -1.04727427e-30 2.08391618e-09] [-2.77129003e-31 -2.18186646e-31 2.08391618e-09] [-4.03094675e-31 6.98176705e-31 8.58675492e-10] [ 1.87690499e-30 2.39996703e-31 8.58675492e-10] [ 2.01547028e-30 6.98181853e-31 -1.02592929e-09] [-2.01545961e-31 1.04727138e-30 -1.02592929e-09]] stress = [-6.57439123e-11 -6.57439123e-11 -4.41098159e-11 -4.93053071e-33 -1.70798594e-33 1.31630751e-26] energy per atom = -6.370586942169133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0