element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] 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', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 16:03:02 -417.577329 0.2698 BFGS: 1 16:03:03 -417.595268 0.2566 BFGS: 2 16:03:03 -417.613207 0.2451 BFGS: 3 16:03:03 -417.618646 0.2405 BFGS: 4 16:03:03 -417.630045 0.2303 BFGS: 5 16:03:03 -417.641094 0.2234 BFGS: 6 16:03:03 -417.661189 0.2700 BFGS: 7 16:03:03 -417.681106 0.3025 BFGS: 8 16:03:03 -417.701134 0.2907 BFGS: 9 16:03:03 -417.719774 0.2400 BFGS: 10 16:03:03 -417.735063 0.1688 BFGS: 11 16:03:03 -417.744932 0.1351 BFGS: 12 16:03:03 -417.748457 0.1040 BFGS: 13 16:03:03 -417.751948 0.0791 BFGS: 14 16:03:03 -417.753328 0.0552 BFGS: 15 16:03:03 -417.753883 0.0259 BFGS: 16 16:03:03 -417.754240 0.0296 BFGS: 17 16:03:03 -417.754545 0.0233 BFGS: 18 16:03:03 -417.754695 0.0133 BFGS: 19 16:03:04 -417.754738 0.0053 BFGS: 20 16:03:04 -417.754746 0.0035 BFGS: 21 16:03:04 -417.754748 0.0032 BFGS: 22 16:03:05 -417.754750 0.0029 BFGS: 23 16:03:05 -417.754752 0.0030 BFGS: 24 16:03:05 -417.754756 0.0050 BFGS: 25 16:03:05 -417.754763 0.0056 BFGS: 26 16:03:05 -417.754768 0.0037 BFGS: 27 16:03:05 -417.754770 0.0022 BFGS: 28 16:03:05 -417.754771 0.0023 BFGS: 29 16:03:06 -417.754771 0.0023 BFGS: 30 16:03:06 -417.754772 0.0023 BFGS: 31 16:03:06 -417.754774 0.0030 BFGS: 32 16:03:06 -417.754777 0.0039 BFGS: 33 16:03:06 -417.754782 0.0034 BFGS: 34 16:03:06 -417.754785 0.0016 BFGS: 35 16:03:06 -417.754786 0.0007 BFGS: 36 16:03:06 -417.754786 0.0005 BFGS: 37 16:03:06 -417.754786 0.0006 BFGS: 38 16:03:07 -417.754786 0.0005 BFGS: 39 16:03:07 -417.754786 0.0003 BFGS: 40 16:03:07 -417.754786 0.0002 BFGS: 41 16:03:07 -417.754786 0.0001 BFGS: 42 16:03:07 -417.754786 0.0001 BFGS: 43 16:03:08 -417.754786 0.0000 BFGS: 44 16:03:08 -417.754786 0.0000 BFGS: 45 16:03:08 -417.754786 0.0000 BFGS: 46 16:03:08 -417.754786 0.0000 BFGS: 47 16:03:08 -417.754786 0.0000 BFGS: 48 16:03:08 -417.754786 0.0000 BFGS: 49 16:03:08 -417.754786 0.0000 BFGS: 50 16:03:08 -417.754786 0.0000 BFGS: 51 16:03:08 -417.754786 0.0000 BFGS: 52 16:03:09 -417.754786 0.0000 BFGS: 53 16:03:09 -417.754786 0.0000 BFGS: 54 16:03:09 -417.754786 0.0000 BFGS: 55 16:03:09 -417.754786 0.0000 BFGS: 56 16:03:09 -417.754786 0.0000 BFGS: 57 16:03:09 -417.754786 0.0000 BFGS: 58 16:03:09 -417.754786 0.0000 Minimization converged after 58 steps. Maximum force component: 6.035002682776755e-09 eV/Angstrom Maximum stress component: 1.390715801139705e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.36888501e-30 7.19615948e-01] [6.66666667e-01 3.33333333e-01 5.29492812e-02] [3.33333333e-01 6.66666667e-01 3.86282615e-01] [1.19677306e-17 7.40276565e-31 4.16697473e-01] [6.66666667e-01 3.33333333e-01 7.50030806e-01] [3.33333333e-01 6.66666667e-01 8.33641397e-02] [5.54457448e-17 3.70138282e-32 1.13573754e-01] [6.66666667e-01 3.33333333e-01 4.46907087e-01] [3.33333333e-01 6.66666667e-01 7.80240421e-01] [3.26531144e-18 4.44165939e-31 4.77202858e-01] [6.66666667e-01 3.33333333e-01 8.10536192e-01] [3.33333333e-01 6.66666667e-01 1.43869525e-01] [0.00000000e+00 1.18444250e-30 8.40950078e-01] [6.66666667e-01 3.33333333e-01 1.74283412e-01] [3.33333333e-01 6.66666667e-01 5.07616745e-01] [4.23939408e-17 0.00000000e+00 2.04493012e-01] [6.66666667e-01 3.33333333e-01 5.37826345e-01] [3.33333333e-01 6.66666667e-01 8.71159679e-01] [1.00000000e+00 1.18444250e-30 9.01455498e-01] [6.66666667e-01 3.33333333e-01 2.34788831e-01] [3.33333333e-01 6.66666667e-01 5.68122164e-01] [0.00000000e+00 1.18444250e-30 5.98536344e-01] [6.66666667e-01 3.33333333e-01 9.31869677e-01] [3.33333333e-01 6.66666667e-01 2.65203010e-01] [2.93527152e-17 0.00000000e+00 2.95412520e-01] [6.66666667e-01 3.33333333e-01 6.28745853e-01] [3.33333333e-01 6.66666667e-01 9.62079186e-01] [0.00000000e+00 2.96110626e-31 6.59082786e-01] [6.66666667e-01 3.33333333e-01 9.92416119e-01] [3.33333333e-01 6.66666667e-01 3.25749452e-01] [6.84877584e-17 3.70138282e-32 2.26553683e-02] [6.66666667e-01 3.33333333e-01 3.55988702e-01] [3.33333333e-01 6.66666667e-01 6.89322035e-01] [0.00000000e+00 2.96110626e-31 6.36318376e-01] [6.66666667e-01 3.33333333e-01 9.69651709e-01] [3.33333333e-01 6.66666667e-01 3.02985042e-01] [3.26232291e-17 0.00000000e+00 2.72752122e-01] [6.66666667e-01 3.33333333e-01 6.06085455e-01] [3.33333333e-01 6.66666667e-01 9.39418789e-01] [0.00000000e+00 8.88331877e-31 5.75799843e-01] [6.66666667e-01 3.33333333e-01 9.09133177e-01] [3.33333333e-01 6.66666667e-01 2.42466510e-01] [0.00000000e+00 2.96110626e-31 8.78699887e-01] [6.66666667e-01 3.33333333e-01 2.12033221e-01] [3.33333333e-01 6.66666667e-01 5.45366554e-01] [4.56646642e-17 2.96110626e-31 1.81833171e-01] [6.66666667e-01 3.33333333e-01 5.15166505e-01] [3.33333333e-01 6.66666667e-01 8.48499838e-01] [0.00000000e+00 5.92221252e-31 8.18212641e-01] [6.66666667e-01 3.33333333e-01 1.51545974e-01] [3.33333333e-01 6.66666667e-01 4.84879307e-01] [6.52666764e-18 1.03638719e-30 4.54447249e-01] [6.66666667e-01 3.33333333e-01 7.87780582e-01] [3.33333333e-01 6.66666667e-01 1.21113915e-01] [5.87166059e-17 1.11041485e-31 9.09139147e-02] [6.66666667e-01 3.33333333e-01 4.24247248e-01] [3.33333333e-01 6.66666667e-01 7.57580581e-01] [1.52292289e-17 8.88331877e-31 3.93960247e-01] [6.66666667e-01 3.33333333e-01 7.27293580e-01] [3.33333333e-01 6.66666667e-01 6.06269138e-02] [0.00000000e+00 0.00000000e+00 6.96860974e-01] [6.66666667e-01 3.33333333e-01 3.01943074e-02] [3.33333333e-01 6.66666667e-01 3.63527641e-01] [1.00000000e+00 4.73777001e-30 9.99999286e-01] [6.66666667e-01 3.33333333e-01 3.33332619e-01] [3.33333333e-01 6.66666667e-01 6.66665953e-01]] cellpar = Cell([[3.076208796792095, -2.396228029100067e-18, 7.810608666974924e-17], [-1.5381043983960478, 2.6640749653671145, 1.9434531023950608e-16], [2.548294061897122e-15, 7.269730990690865e-15, 83.0251545604309]]) forces = [[-8.80335153e-26 -2.51140551e-25 -2.86819183e-09] [-8.80335153e-26 -2.51140551e-25 -2.86819183e-09] [-8.80335153e-26 -2.51140551e-25 -2.86819183e-09] [ 8.69006333e-26 2.47908684e-25 2.83128176e-09] [ 8.69006333e-26 2.47908684e-25 2.83128176e-09] [ 8.69006333e-26 2.47908684e-25 2.83128176e-09] [-9.14878578e-26 -2.60995042e-25 -2.98073666e-09] [-9.14878578e-26 -2.60995042e-25 -2.98073666e-09] [-9.14878578e-26 -2.60995042e-25 -2.98073666e-09] [ 8.62973473e-26 2.46187640e-25 2.81162630e-09] [ 8.62973473e-26 2.46187640e-25 2.81162630e-09] [ 8.62973473e-26 2.46187640e-25 2.81162630e-09] [-9.35074826e-26 -2.66756594e-25 -3.04653741e-09] [-9.35074826e-26 -2.66756594e-25 -3.04653741e-09] [-9.35074826e-26 -2.66756594e-25 -3.04653741e-09] [ 6.43260872e-26 1.83508393e-25 2.09578769e-09] [ 6.43260872e-26 1.83508393e-25 2.09578769e-09] [ 6.43260872e-26 1.83508393e-25 2.09578769e-09] [-6.42311514e-26 -1.83237562e-25 -2.09269462e-09] [-6.42311514e-26 -1.83237562e-25 -2.09269462e-09] [-6.42311514e-26 -1.83237562e-25 -2.09269462e-09] [ 3.00838860e-26 8.58228105e-26 9.80153477e-10] [ 3.00838860e-26 8.58228105e-26 9.80153477e-10] [ 3.00838860e-26 8.58228105e-26 9.80153477e-10] [ 1.08384679e-27 3.09198013e-27 3.53124659e-11] [ 1.08384679e-27 3.09198013e-27 3.53124659e-11] [ 1.08384679e-27 3.09198013e-27 3.53124659e-11] [-2.26472617e-26 -6.46117429e-26 -7.37898335e-10] [-2.26472617e-26 -6.46117429e-26 -7.37898335e-10] [-2.26472617e-26 -6.46117429e-26 -7.37898335e-10] [ 5.37509033e-26 1.53339684e-25 1.75124100e-09] [ 5.37509033e-26 1.53339684e-25 1.75124100e-09] [ 5.37509033e-26 1.53339684e-25 1.75124100e-09] [-9.58178131e-26 -2.73347466e-25 -3.12180955e-09] [-9.58178131e-26 -2.73347466e-25 -3.12180955e-09] [-9.58178131e-26 -2.73347466e-25 -3.12180955e-09] [ 1.42144819e-25 4.05508379e-25 4.63117493e-09] [ 1.42144819e-25 4.05508379e-25 4.63117493e-09] [ 1.42144819e-25 4.05508379e-25 4.63117493e-09] [-1.64063647e-25 -4.68034037e-25 -5.34527012e-09] [-1.64063647e-25 -4.68034037e-25 -5.34527012e-09] [-1.64063647e-25 -4.68034037e-25 -5.34527012e-09] [ 1.85232555e-25 5.28428357e-25 6.03500268e-09] [ 1.85232555e-25 5.28428357e-25 6.03500268e-09] [ 1.85232555e-25 5.28428357e-25 6.03500268e-09] [-1.61194466e-25 -4.59852896e-25 -5.25182538e-09] [-1.61194466e-25 -4.59852896e-25 -5.25182538e-09] [-1.61194466e-25 -4.59852896e-25 -5.25182538e-09] [ 1.53876926e-25 4.38977538e-25 5.01341494e-09] [ 1.53876926e-25 4.38977538e-25 5.01341494e-09] [ 1.53876926e-25 4.38977538e-25 5.01341494e-09] [-1.22339453e-25 -3.49007961e-25 -3.98590264e-09] [-1.22339453e-25 -3.49007961e-25 -3.98590264e-09] [-1.22339453e-25 -3.49007961e-25 -3.98590264e-09] [ 8.43588833e-26 2.40657622e-25 2.74846982e-09] [ 8.43588833e-26 2.40657622e-25 2.74846982e-09] [ 8.43588833e-26 2.40657622e-25 2.74846982e-09] [-4.91133337e-26 -1.40109703e-25 -1.60014583e-09] [-4.91133337e-26 -1.40109703e-25 -1.60014583e-09] [-4.91133337e-26 -1.40109703e-25 -1.60014583e-09] [-8.74779315e-28 -2.49555591e-27 -2.85009053e-11] [-8.74779315e-28 -2.49555591e-27 -2.85009053e-11] [-8.74779315e-28 -2.49555591e-27 -2.85009053e-11] [ 6.52545398e-26 1.86157068e-25 2.12603731e-09] [ 6.52545398e-26 1.86157068e-25 2.12603731e-09] [ 6.52545398e-26 1.86157068e-25 2.12603731e-09]] stress = [-2.19710460e-12 -2.19710460e-12 -1.39071580e-11 1.20811188e-25 -2.06387030e-25 -1.11668842e-27] energy per atom = -6.329617972776745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0