element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 10:41:58 -341.502669 0.300861 BFGS: 1 10:41:58 -341.520997 0.279754 BFGS: 2 10:41:58 -341.533563 0.261495 BFGS: 3 10:41:58 -341.539383 0.256691 BFGS: 4 10:41:58 -341.557523 0.230635 BFGS: 5 10:41:58 -341.575527 0.237957 BFGS: 6 10:41:58 -341.596748 0.322727 BFGS: 7 10:41:58 -341.617558 0.336025 BFGS: 8 10:41:58 -341.636392 0.281991 BFGS: 9 10:41:58 -341.651139 0.154328 BFGS: 10 10:41:59 -341.658492 0.130783 BFGS: 11 10:41:59 -341.663387 0.124973 BFGS: 12 10:41:59 -341.666861 0.074321 BFGS: 13 10:41:59 -341.668169 0.044349 BFGS: 14 10:41:59 -341.668690 0.031245 BFGS: 15 10:41:59 -341.668916 0.029374 BFGS: 16 10:41:59 -341.669046 0.017063 BFGS: 17 10:41:59 -341.669131 0.015606 BFGS: 18 10:41:59 -341.669226 0.021309 BFGS: 19 10:41:59 -341.669356 0.022007 BFGS: 20 10:41:59 -341.669488 0.018608 BFGS: 21 10:41:59 -341.669552 0.008603 BFGS: 22 10:41:59 -341.669564 0.002823 BFGS: 23 10:41:59 -341.669565 0.002828 BFGS: 24 10:41:59 -341.669565 0.002834 BFGS: 25 10:41:59 -341.669566 0.002813 BFGS: 26 10:42:00 -341.669568 0.002702 BFGS: 27 10:42:00 -341.669570 0.002413 BFGS: 28 10:42:00 -341.669572 0.002301 BFGS: 29 10:42:00 -341.669574 0.002079 BFGS: 30 10:42:00 -341.669577 0.002450 BFGS: 31 10:42:00 -341.669580 0.002931 BFGS: 32 10:42:00 -341.669582 0.002145 BFGS: 33 10:42:00 -341.669583 0.000795 BFGS: 34 10:42:00 -341.669583 0.000358 BFGS: 35 10:42:01 -341.669583 0.000230 BFGS: 36 10:42:01 -341.669583 0.000114 BFGS: 37 10:42:01 -341.669583 0.000036 BFGS: 38 10:42:01 -341.669583 0.000018 BFGS: 39 10:42:01 -341.669583 0.000016 BFGS: 40 10:42:01 -341.669583 0.000019 BFGS: 41 10:42:01 -341.669583 0.000026 BFGS: 42 10:42:02 -341.669583 0.000024 BFGS: 43 10:42:02 -341.669583 0.000013 BFGS: 44 10:42:02 -341.669583 0.000004 BFGS: 45 10:42:02 -341.669583 0.000001 BFGS: 46 10:42:02 -341.669583 0.000000 BFGS: 47 10:42:02 -341.669583 0.000000 BFGS: 48 10:42:02 -341.669583 0.000000 BFGS: 49 10:42:02 -341.669583 0.000000 Minimization converged after 49 steps. Maximum force component: 5.063668068183703e-09 eV/Angstrom Maximum stress component: 4.405974387046116e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.75879104e-01] [6.66666667e-01 3.33333333e-01 5.09212437e-01] [3.33333333e-01 6.66666667e-01 8.42545771e-01] [0.00000000e+00 0.00000000e+00 3.24159447e-01] [6.66666667e-01 3.33333333e-01 6.57492781e-01] [3.33333333e-01 6.66666667e-01 9.90826114e-01] [0.00000000e+00 7.40582165e-31 3.98183294e-01] [6.66666667e-01 3.33333333e-01 7.31516627e-01] [3.33333333e-01 6.66666667e-01 6.48499607e-02] [0.00000000e+00 2.96232866e-31 4.72240999e-01] [6.66666667e-01 3.33333333e-01 8.05574332e-01] [3.33333333e-01 6.66666667e-01 1.38907666e-01] [0.00000000e+00 1.33304790e-30 5.46299461e-01] [6.66666667e-01 3.33333333e-01 8.79632795e-01] [3.33333333e-01 6.66666667e-01 2.12966128e-01] [0.00000000e+00 1.48116433e-30 6.20308100e-01] [6.66666667e-01 3.33333333e-01 9.53641434e-01] [3.33333333e-01 6.66666667e-01 2.86974767e-01] [1.00000000e+00 3.55479439e-30 7.68486993e-01] [6.66666667e-01 3.33333333e-01 1.01820326e-01] [3.33333333e-01 6.66666667e-01 4.35153659e-01] [1.00000000e+00 1.18493146e-30 9.16604378e-01] [6.66666667e-01 3.33333333e-01 2.49937711e-01] [3.33333333e-01 6.66666667e-01 5.83271044e-01] [0.00000000e+00 0.00000000e+00 2.77603524e-02] [6.66666667e-01 3.33333333e-01 3.61093686e-01] [3.33333333e-01 6.66666667e-01 6.94427019e-01] [1.00000000e+00 2.07363006e-30 8.88912585e-01] [6.66666667e-01 3.33333333e-01 2.22245919e-01] [3.33333333e-01 6.66666667e-01 5.55579252e-01] [1.00000000e+00 0.00000000e+00 7.40794261e-01] [6.66666667e-01 3.33333333e-01 7.41275945e-02] [3.33333333e-01 6.66666667e-01 4.07460928e-01] [0.00000000e+00 1.18493146e-30 5.92495598e-01] [6.66666667e-01 3.33333333e-01 9.25828931e-01] [3.33333333e-01 6.66666667e-01 2.59162264e-01] [0.00000000e+00 2.96232866e-31 5.18476402e-01] [6.66666667e-01 3.33333333e-01 8.51809735e-01] [3.33333333e-01 6.66666667e-01 1.85143069e-01] [0.00000000e+00 8.88698598e-31 4.44419045e-01] [6.66666667e-01 3.33333333e-01 7.77752378e-01] [3.33333333e-01 6.66666667e-01 1.11085712e-01] [0.00000000e+00 4.44349299e-31 3.70360616e-01] [6.66666667e-01 3.33333333e-01 7.03693949e-01] [3.33333333e-01 6.66666667e-01 3.70272823e-02] [0.00000000e+00 0.00000000e+00 2.96369710e-01] [6.66666667e-01 3.33333333e-01 6.29703044e-01] [3.33333333e-01 6.66666667e-01 9.63036377e-01] [0.00000000e+00 0.00000000e+00 1.48186618e-01] [6.66666667e-01 3.33333333e-01 4.81519951e-01] [3.33333333e-01 6.66666667e-01 8.14853285e-01] [1.00000000e+00 0.00000000e+00 6.30443763e-05] [6.66666667e-01 3.33333333e-01 3.33396378e-01] [3.33333333e-01 6.66666667e-01 6.66729711e-01]] cellpar = Cell([[3.074939400912958, 1.2595621046634684e-19, -4.1123558756511686e-17], [-1.537469700456479, 2.6629756362883192, -1.8792239507891978e-16], [-9.081321420622286e-16, -5.315673498712792e-15, 67.92817357974495]]) forces = [[ 8.92279159e-27 5.22250112e-26 -6.67378363e-10] [ 8.92272421e-27 5.22247778e-26 -6.67378363e-10] [ 8.92285897e-27 5.22250112e-26 -6.67378363e-10] [ 2.40544208e-26 1.40795102e-25 -1.79920789e-09] [ 2.40546987e-26 1.40795336e-25 -1.79920789e-09] [ 2.40546314e-26 1.40795336e-25 -1.79920789e-09] [-2.52073812e-26 -1.47549241e-25 1.88550905e-09] [-2.52073812e-26 -1.47549241e-25 1.88550905e-09] [-2.52073812e-26 -1.47549241e-25 1.88550905e-09] [-3.87483413e-26 -2.26812921e-25 2.89840144e-09] [-3.87488803e-26 -2.26812687e-25 2.89840144e-09] [-3.87487455e-26 -2.26812687e-25 2.89840144e-09] [ 1.11374298e-26 6.51940333e-26 -8.33098553e-10] [ 1.11374298e-26 6.51937999e-26 -8.33098553e-10] [ 1.11374298e-26 6.51940333e-26 -8.33098553e-10] [-2.47170977e-26 -1.44679409e-25 1.84883590e-09] [-2.47170977e-26 -1.44679409e-25 1.84883590e-09] [-2.47170977e-26 -1.44679409e-25 1.84883590e-09] [ 3.18984515e-27 1.86714846e-26 -2.38600029e-10] [ 3.18984515e-27 1.86714846e-26 -2.38600029e-10] [ 3.18984515e-27 1.86714846e-26 -2.38600029e-10] [ 2.66179099e-26 1.55803838e-25 -1.99099626e-09] [ 2.66179099e-26 1.55803605e-25 -1.99099626e-09] [ 2.66179099e-26 1.55803605e-25 -1.99099626e-09] [ 4.59996865e-26 2.69255214e-25 -3.44077095e-09] [ 4.59996191e-26 2.69255214e-25 -3.44077095e-09] [ 4.59996865e-26 2.69255214e-25 -3.44077095e-09] [ 2.01884692e-26 1.18173282e-25 -1.51011520e-09] [ 2.01887388e-26 1.18173048e-25 -1.51011520e-09] [ 2.01887388e-26 1.18173048e-25 -1.51011520e-09] [-7.56123756e-27 -4.42572436e-26 5.65559488e-10] [-7.56096804e-27 -4.42574770e-26 5.65559488e-10] [-7.56096804e-27 -4.42574770e-26 5.65559488e-10] [ 1.38594933e-27 8.11773505e-27 -1.03729321e-10] [ 1.38648837e-27 8.11750164e-27 -1.03729321e-10] [ 1.38594933e-27 8.11773505e-27 -1.03729321e-10] [-3.03850275e-27 -1.77819928e-26 2.27239315e-10] [-3.03809847e-27 -1.77822262e-26 2.27239315e-10] [-3.03803109e-27 -1.77822262e-26 2.27239315e-10] [-3.34653122e-26 -1.95886331e-25 2.50320128e-09] [-3.34653122e-26 -1.95886331e-25 2.50320128e-09] [-3.34653122e-26 -1.95886331e-25 2.50320128e-09] [-1.63039649e-26 -9.54302360e-26 1.21949426e-09] [-1.63042344e-26 -9.54302360e-26 1.21949426e-09] [-1.63042344e-26 -9.54302360e-26 1.21949426e-09] [-3.99825406e-26 -2.34039567e-25 2.99074965e-09] [-3.99828775e-26 -2.34039567e-25 2.99074965e-09] [-3.99825406e-26 -2.34039567e-25 2.99074965e-09] [-2.01677405e-26 -1.18053759e-25 1.50858485e-09] [-2.01678752e-26 -1.18053759e-25 1.50858485e-09] [-2.01677405e-26 -1.18053759e-25 1.50858485e-09] [ 6.76964770e-26 3.96253936e-25 -5.06366807e-09] [ 6.76964938e-26 3.96253703e-25 -5.06366807e-09] [ 6.76964770e-26 3.96253936e-25 -5.06366807e-09]] stress = [-4.40597439e-11 -4.40597439e-11 -1.52552086e-11 -4.26304968e-26 6.50046110e-26 -2.77197941e-26] energy per atom = -6.3272145052733775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0