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 12:17:18 -341.502669 0.300861 BFGS: 1 12:17:18 -341.520997 0.279754 BFGS: 2 12:17:18 -341.533563 0.261495 BFGS: 3 12:17:18 -341.539383 0.256691 BFGS: 4 12:17:19 -341.557523 0.230635 BFGS: 5 12:17:19 -341.575527 0.237957 BFGS: 6 12:17:19 -341.596748 0.322727 BFGS: 7 12:17:19 -341.617558 0.336025 BFGS: 8 12:17:19 -341.636392 0.281991 BFGS: 9 12:17:19 -341.651139 0.154328 BFGS: 10 12:17:19 -341.658492 0.130783 BFGS: 11 12:17:19 -341.663387 0.124973 BFGS: 12 12:17:19 -341.666861 0.074321 BFGS: 13 12:17:19 -341.668169 0.044349 BFGS: 14 12:17:19 -341.668690 0.031245 BFGS: 15 12:17:19 -341.668916 0.029374 BFGS: 16 12:17:19 -341.669046 0.017063 BFGS: 17 12:17:19 -341.669131 0.015606 BFGS: 18 12:17:19 -341.669226 0.021309 BFGS: 19 12:17:19 -341.669356 0.022007 BFGS: 20 12:17:19 -341.669488 0.018608 BFGS: 21 12:17:19 -341.669552 0.008603 BFGS: 22 12:17:19 -341.669564 0.002823 BFGS: 23 12:17:19 -341.669565 0.002828 BFGS: 24 12:17:19 -341.669565 0.002834 BFGS: 25 12:17:19 -341.669566 0.002813 BFGS: 26 12:17:19 -341.669568 0.002702 BFGS: 27 12:17:19 -341.669570 0.002413 BFGS: 28 12:17:19 -341.669572 0.002301 BFGS: 29 12:17:19 -341.669574 0.002079 BFGS: 30 12:17:19 -341.669577 0.002450 BFGS: 31 12:17:20 -341.669580 0.002931 BFGS: 32 12:17:20 -341.669582 0.002145 BFGS: 33 12:17:20 -341.669583 0.000795 BFGS: 34 12:17:20 -341.669583 0.000358 BFGS: 35 12:17:20 -341.669583 0.000230 BFGS: 36 12:17:20 -341.669583 0.000114 BFGS: 37 12:17:20 -341.669583 0.000036 BFGS: 38 12:17:20 -341.669583 0.000018 BFGS: 39 12:17:20 -341.669583 0.000016 BFGS: 40 12:17:20 -341.669583 0.000019 BFGS: 41 12:17:20 -341.669583 0.000026 BFGS: 42 12:17:20 -341.669583 0.000024 BFGS: 43 12:17:20 -341.669583 0.000013 BFGS: 44 12:17:20 -341.669583 0.000004 BFGS: 45 12:17:20 -341.669583 0.000001 BFGS: 46 12:17:20 -341.669583 0.000000 BFGS: 47 12:17:20 -341.669583 0.000000 BFGS: 48 12:17:20 -341.669583 0.000000 BFGS: 49 12:17:20 -341.669583 0.000000 Minimization converged after 49 steps. Maximum force component: 5.064052788217311e-09 eV/Angstrom Maximum stress component: 4.4060559600019375e-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 = [[6.79460620e-32 2.96232866e-31 1.75879104e-01] [6.66666667e-01 3.33333333e-01 5.09212437e-01] [3.33333333e-01 6.66666667e-01 8.42545771e-01] [2.64164718e-31 5.92465732e-31 3.24159447e-01] [6.66666667e-01 3.33333333e-01 6.57492781e-01] [3.33333333e-01 6.66666667e-01 9.90826114e-01] [0.00000000e+00 4.44349299e-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 7.40582165e-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 7.40582165e-31 5.46299461e-01] [6.66666667e-01 3.33333333e-01 8.79632795e-01] [3.33333333e-01 6.66666667e-01 2.12966128e-01] [0.00000000e+00 1.92551363e-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 3.25856153e-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 3.85102726e-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 1.18493146e-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 3.25856153e-30 7.40794261e-01] [6.66666667e-01 3.33333333e-01 7.41275945e-02] [3.33333333e-01 6.66666667e-01 4.07460928e-01] [0.00000000e+00 2.07363006e-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 1.62928076e-30 5.18476402e-01] [6.66666667e-01 3.33333333e-01 8.51809735e-01] [3.33333333e-01 6.66666667e-01 1.85143069e-01] [0.00000000e+00 1.33304790e-30 4.44419045e-01] [6.66666667e-01 3.33333333e-01 7.77752378e-01] [3.33333333e-01 6.66666667e-01 1.11085712e-01] [0.00000000e+00 2.51797936e-30 3.70360616e-01] [6.66666667e-01 3.33333333e-01 7.03693949e-01] [3.33333333e-01 6.66666667e-01 3.70272823e-02] [3.39374129e-31 5.18407516e-31 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 1.18493146e-30 6.30443763e-05] [6.66666667e-01 3.33333333e-01 3.33396378e-01] [3.33333333e-01 6.66666667e-01 6.66729711e-01]] cellpar = Cell([[3.07493940091296, -1.7846379233146265e-19, -4.115270314950846e-17], [-1.53746970045648, 2.6629756362883232, -1.8789325068592347e-16], [-9.087756211373421e-16, -5.315301985895605e-15, 67.92817357974462]]) forces = [[ 8.93638887e-27 5.22685983e-26 -6.67977567e-10] [ 8.93652363e-27 5.22684815e-26 -6.67977567e-10] [ 8.93652363e-27 5.22684815e-26 -6.67977567e-10] [ 2.40690038e-26 1.40776250e-25 -1.79908377e-09] [ 2.40690038e-26 1.40776250e-25 -1.79908377e-09] [ 2.40690038e-26 1.40776250e-25 -1.79908377e-09] [-2.52254515e-26 -1.47541961e-25 1.88554481e-09] [-2.52254515e-26 -1.47541961e-25 1.88554481e-09] [-2.52257211e-26 -1.47541728e-25 1.88554481e-09] [-3.87799550e-26 -2.26816743e-25 2.89866183e-09] [-3.87798202e-26 -2.26816743e-25 2.89866183e-09] [-3.87799550e-26 -2.26816743e-25 2.89866183e-09] [ 1.11482098e-26 6.52043259e-26 -8.33294285e-10] [ 1.11482098e-26 6.52043259e-26 -8.33294285e-10] [ 1.11482098e-26 6.52043259e-26 -8.33294285e-10] [-2.47392042e-26 -1.44696158e-25 1.84917918e-09] [-2.47392042e-26 -1.44696158e-25 1.84917918e-09] [-2.47392716e-26 -1.44696158e-25 1.84917918e-09] [ 3.19377172e-27 1.86817356e-26 -2.38744728e-10] [ 3.19404125e-27 1.86815022e-26 -2.38744728e-10] [ 3.19375488e-27 1.86817502e-26 -2.38744728e-10] [ 2.66358860e-26 1.55789586e-25 -1.99095029e-09] [ 2.66358860e-26 1.55789586e-25 -1.99095029e-09] [ 2.66358860e-26 1.55789586e-25 -1.99095029e-09] [ 4.60281168e-26 2.69212947e-25 -3.44046978e-09] [ 4.60281168e-26 2.69213063e-25 -3.44046978e-09] [ 4.60281168e-26 2.69213063e-25 -3.44046978e-09] [ 2.02011798e-26 1.18153886e-25 -1.50997586e-09] [ 2.02011798e-26 1.18153886e-25 -1.50997586e-09] [ 2.02011798e-26 1.18153886e-25 -1.50997586e-09] [-7.56898908e-27 -4.42699625e-26 5.65758579e-10] [-7.56898908e-27 -4.42699625e-26 5.65758579e-10] [-7.56898908e-27 -4.42699625e-26 5.65758579e-10] [ 1.39076745e-27 8.13078542e-27 -1.03915284e-10] [ 1.39076745e-27 8.13078542e-27 -1.03915284e-10] [ 1.39103697e-27 8.13078542e-27 -1.03915284e-10] [-3.04476875e-27 -1.78120478e-26 2.27627361e-10] [-3.04503828e-27 -1.78120478e-26 2.27627361e-10] [-3.04490352e-27 -1.78119311e-26 2.27627361e-10] [-3.34866345e-26 -1.95858659e-25 2.50302260e-09] [-3.34866345e-26 -1.95858659e-25 2.50302260e-09] [-3.34866345e-26 -1.95858659e-25 2.50302260e-09] [-1.63138284e-26 -9.54173091e-26 1.21940833e-09] [-1.63138284e-26 -9.54173091e-26 1.21940833e-09] [-1.63138284e-26 -9.54173091e-26 1.21940833e-09] [-4.00083462e-26 -2.34001827e-25 2.99048532e-09] [-4.00081440e-26 -2.34002060e-25 2.99048532e-09] [-4.00081440e-26 -2.34002060e-25 2.99048532e-09] [-2.01849441e-26 -1.18058926e-25 1.50876229e-09] [-2.01849441e-26 -1.18058926e-25 1.50876229e-09] [-2.01849441e-26 -1.18058926e-25 1.50876229e-09] [ 6.77498612e-26 3.96255879e-25 -5.06405279e-09] [ 6.77498612e-26 3.96255879e-25 -5.06405279e-09] [ 6.77498612e-26 3.96255879e-25 -5.06405279e-09]] stress = [-4.40605596e-11 -4.40605596e-11 -1.52540072e-11 -4.64184013e-27 -7.93611550e-28 -1.41498476e-25] energy per atom = -6.327214505273401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0