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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 10:41:59 -342.162663 0.281804 BFGS: 1 10:41:59 -342.174197 0.195496 BFGS: 2 10:41:59 -342.176975 0.188924 BFGS: 3 10:41:59 -342.181158 0.181843 BFGS: 4 10:41:59 -342.185316 0.173570 BFGS: 5 10:41:59 -342.194767 0.160112 BFGS: 6 10:41:59 -342.205368 0.158099 BFGS: 7 10:41:59 -342.215079 0.147358 BFGS: 8 10:41:59 -342.221472 0.105924 BFGS: 9 10:41:59 -342.224340 0.076720 BFGS: 10 10:41:59 -342.226863 0.075814 BFGS: 11 10:41:59 -342.228424 0.054959 BFGS: 12 10:41:59 -342.229203 0.028087 BFGS: 13 10:41:59 -342.229438 0.016509 BFGS: 14 10:41:59 -342.229537 0.013927 BFGS: 15 10:41:59 -342.229604 0.012483 BFGS: 16 10:42:00 -342.229656 0.012041 BFGS: 17 10:42:00 -342.229707 0.014482 BFGS: 18 10:42:00 -342.229775 0.015875 BFGS: 19 10:42:00 -342.229857 0.012895 BFGS: 20 10:42:00 -342.229918 0.009425 BFGS: 21 10:42:00 -342.229940 0.007996 BFGS: 22 10:42:00 -342.229946 0.007852 BFGS: 23 10:42:00 -342.229951 0.007721 BFGS: 24 10:42:00 -342.229964 0.007303 BFGS: 25 10:42:00 -342.229990 0.010589 BFGS: 26 10:42:00 -342.230036 0.013812 BFGS: 27 10:42:00 -342.230084 0.011277 BFGS: 28 10:42:00 -342.230106 0.004486 BFGS: 29 10:42:00 -342.230110 0.000661 BFGS: 30 10:42:00 -342.230110 0.000149 BFGS: 31 10:42:00 -342.230110 0.000123 BFGS: 32 10:42:00 -342.230110 0.000087 BFGS: 33 10:42:00 -342.230110 0.000044 BFGS: 34 10:42:00 -342.230110 0.000030 BFGS: 35 10:42:00 -342.230110 0.000015 BFGS: 36 10:42:00 -342.230110 0.000008 BFGS: 37 10:42:00 -342.230110 0.000005 BFGS: 38 10:42:00 -342.230110 0.000002 BFGS: 39 10:42:00 -342.230110 0.000001 BFGS: 40 10:42:00 -342.230110 0.000001 BFGS: 41 10:42:00 -342.230110 0.000001 BFGS: 42 10:42:00 -342.230110 0.000000 BFGS: 43 10:42:00 -342.230110 0.000000 BFGS: 44 10:42:00 -342.230110 0.000000 BFGS: 45 10:42:00 -342.230110 0.000000 BFGS: 46 10:42:00 -342.230110 0.000000 BFGS: 47 10:42:00 -342.230110 0.000000 BFGS: 48 10:42:00 -342.230110 0.000000 BFGS: 49 10:42:00 -342.230110 0.000000 BFGS: 50 10:42:00 -342.230110 0.000000 BFGS: 51 10:42:00 -342.230110 0.000000 BFGS: 52 10:42:00 -342.230110 0.000000 BFGS: 53 10:42:00 -342.230110 0.000000 BFGS: 54 10:42:00 -342.230110 0.000000 BFGS: 55 10:42:01 -342.230110 0.000000 BFGS: 56 10:42:01 -342.230110 0.000000 BFGS: 57 10:42:01 -342.230110 0.000000 BFGS: 58 10:42:01 -342.230110 0.000000 BFGS: 59 10:42:01 -342.230110 0.000000 BFGS: 60 10:42:01 -342.230110 0.000000 BFGS: 61 10:42:01 -342.230110 0.000000 BFGS: 62 10:42:01 -342.230110 0.000000 BFGS: 63 10:42:01 -342.230110 0.000000 BFGS: 64 10:42:01 -342.230110 0.000000 BFGS: 65 10:42:01 -342.230110 0.000000 BFGS: 66 10:42:01 -342.230110 0.000000 BFGS: 67 10:42:01 -342.230110 0.000000 BFGS: 68 10:42:01 -342.230110 0.000000 BFGS: 69 10:42:02 -342.230110 0.000000 BFGS: 70 10:42:02 -342.230110 0.000000 BFGS: 71 10:42:02 -342.230110 0.000000 BFGS: 72 10:42:02 -342.230110 0.000000 BFGS: 73 10:42:02 -342.230110 0.000000 BFGS: 74 10:42:02 -342.230110 0.000000 BFGS: 75 10:42:02 -342.230110 0.000000 BFGS: 76 10:42:02 -342.230110 0.000000 BFGS: 77 10:42:02 -342.230110 0.000000 BFGS: 78 10:42:02 -342.230110 0.000000 BFGS: 79 10:42:03 -342.230110 0.000000 BFGS: 80 10:42:03 -342.230110 0.000000 BFGS: 81 10:42:03 -342.230110 0.000000 BFGS: 82 10:42:03 -342.230110 0.000000 BFGS: 83 10:42:03 -342.230110 0.000000 BFGS: 84 10:42:03 -342.230110 0.000000 BFGS: 85 10:42:03 -342.230110 0.000000 BFGS: 86 10:42:03 -342.230110 0.000000 BFGS: 87 10:42:03 -342.230110 0.000000 BFGS: 88 10:42:03 -342.230110 0.000000 BFGS: 89 10:42:03 -342.230110 0.000000 BFGS: 90 10:42:03 -342.230110 0.000000 BFGS: 91 10:42:03 -342.230110 0.000000 BFGS: 92 10:42:03 -342.230110 0.000000 BFGS: 93 10:42:03 -342.230110 0.000000 BFGS: 94 10:42:03 -342.230110 0.000000 BFGS: 95 10:42:03 -342.230110 0.000000 BFGS: 96 10:42:03 -342.230110 0.000000 BFGS: 97 10:42:03 -342.230110 0.000000 BFGS: 98 10:42:04 -342.230110 0.000000 BFGS: 99 10:42:04 -342.230110 0.000000 BFGS: 100 10:42:04 -342.230110 0.000000 BFGS: 101 10:42:04 -342.230110 0.000000 BFGS: 102 10:42:04 -342.230110 0.000000 BFGS: 103 10:42:04 -342.230110 0.000000 BFGS: 104 10:42:04 -342.230110 0.000000 BFGS: 105 10:42:04 -342.230110 0.000000 BFGS: 106 10:42:04 -342.230110 0.000000 BFGS: 107 10:42:04 -342.230110 0.000000 BFGS: 108 10:42:05 -342.230110 0.000000 BFGS: 109 10:42:05 -342.230110 0.000000 BFGS: 110 10:42:05 -342.230110 0.000000 BFGS: 111 10:42:05 -342.230110 0.000000 BFGS: 112 10:42:05 -342.230110 0.000000 BFGS: 113 10:42:05 -342.230110 0.000000 BFGS: 114 10:42:05 -342.230110 0.000000 BFGS: 115 10:42:05 -342.230110 0.000000 BFGS: 116 10:42:05 -342.230110 0.000000 BFGS: 117 10:42:06 -342.230110 0.000000 BFGS: 118 10:42:06 -342.230110 0.000000 BFGS: 119 10:42:06 -342.230110 0.000000 BFGS: 120 10:42:06 -342.230110 0.000000 BFGS: 121 10:42:06 -342.230110 0.000000 BFGS: 122 10:42:06 -342.230110 0.000000 BFGS: 123 10:42:06 -342.230110 0.000000 BFGS: 124 10:42:06 -342.230110 0.000000 BFGS: 125 10:42:06 -342.230110 0.000000 BFGS: 126 10:42:06 -342.230110 0.000000 BFGS: 127 10:42:06 -342.230110 0.000000 BFGS: 128 10:42:06 -342.230110 0.000000 BFGS: 129 10:42:06 -342.230110 0.000000 BFGS: 130 10:42:07 -342.230110 0.000000 BFGS: 131 10:42:07 -342.230110 0.000000 BFGS: 132 10:42:07 -342.230110 0.000000 BFGS: 133 10:42:07 -342.230110 0.000000 BFGS: 134 10:42:07 -342.230110 0.000000 BFGS: 135 10:42:07 -342.230110 0.000000 BFGS: 136 10:42:07 -342.230110 0.000000 BFGS: 137 10:42:07 -342.230110 0.000000 BFGS: 138 10:42:07 -342.230110 0.000000 BFGS: 139 10:42:07 -342.230110 0.000000 BFGS: 140 10:42:07 -342.230110 0.000000 BFGS: 141 10:42:07 -342.230110 0.000000 BFGS: 142 10:42:07 -342.230110 0.000000 BFGS: 143 10:42:08 -342.230110 0.000000 BFGS: 144 10:42:08 -342.230110 0.000000 BFGS: 145 10:42:08 -342.230110 0.000000 BFGS: 146 10:42:08 -342.230110 0.000000 BFGS: 147 10:42:08 -342.230110 0.000000 BFGS: 148 10:42:08 -342.230110 0.000000 BFGS: 149 10:42:08 -342.230110 0.000000 BFGS: 150 10:42:08 -342.230110 0.000000 BFGS: 151 10:42:08 -342.230110 0.000000 BFGS: 152 10:42:08 -342.230110 0.000000 BFGS: 153 10:42:08 -342.230110 0.000000 BFGS: 154 10:42:08 -342.230110 0.000000 Minimization converged after 154 steps. Maximum force component: 9.837911597878014e-09 eV/Angstrom Maximum stress component: 3.038208653343119e-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 = [[3.78172587e-32 2.76841548e-32 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [1.46842836e-31 1.93789083e-31 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 1.47648826e-31 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148152e-02] [0.00000000e+00 3.32209857e-31 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 4.24490373e-31 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 2.95297651e-31 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037038e-01] [1.00000000e+00 1.47648826e-31 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 2.21473238e-31 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 8.12068540e-31 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 1.47648826e-31 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 4.24490373e-31 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 1.10736619e-31 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 3.50665961e-31 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 1.29192722e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [9.60885524e-32 9.22805159e-32 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 7.38244128e-31 4.78292073e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.084677811820214, -3.689384043806617e-19, -6.359062880642002e-18], [-1.542338905910107, 2.6714093475264997, -2.2958620447615353e-17], [-1.405768676845337e-16, -6.669027796919703e-16, 68.00297994010354]]) forces = [[-9.60831104e-27 -4.55852795e-26 4.64820824e-09] [-9.60885179e-27 -4.55848112e-26 4.64820824e-09] [-9.60885179e-27 -4.55848112e-26 4.64820824e-09] [ 1.59589748e-26 7.57100710e-26 -7.72003146e-09] [ 1.59589748e-26 7.57100710e-26 -7.72003146e-09] [ 1.59589748e-26 7.57100710e-26 -7.72003146e-09] [-1.77412176e-27 -8.40892674e-27 8.57563814e-10] [-1.77385139e-27 -8.40916089e-27 8.57563814e-10] [-1.77276988e-27 -8.41009750e-27 8.57563814e-10] [-1.53593640e-26 -7.28654915e-26 7.42997437e-09] [-1.53593640e-26 -7.28654915e-26 7.42997437e-09] [-1.53593640e-26 -7.28654915e-26 7.42997437e-09] [-1.67757494e-27 -7.95545490e-27 8.11252408e-10] [-1.67757494e-27 -7.95498660e-27 8.11252408e-10] [-1.67757494e-27 -7.95498660e-27 8.11252408e-10] [ 1.87066567e-26 8.87426281e-26 -9.04893988e-09] [ 1.87066567e-26 8.87416915e-26 -9.04893988e-09] [ 1.87061159e-26 8.87421598e-26 -9.04893988e-09] [-1.76978458e-26 -8.39714854e-26 8.56224329e-09] [-1.76978458e-26 -8.39714854e-26 8.56224329e-09] [-1.76978458e-26 -8.39714854e-26 8.56224329e-09] [ 1.18244043e-26 5.60954888e-26 -5.71996476e-09] [ 1.18244043e-26 5.60954888e-26 -5.71996476e-09] [ 1.18244043e-26 5.60954888e-26 -5.71996476e-09] [ 2.03307525e-27 9.65713210e-27 -9.84530873e-10] [ 2.03307525e-27 9.65713210e-27 -9.84530873e-10] [ 2.03307525e-27 9.65713210e-27 -9.84530873e-10] [ 4.61611747e-27 2.19025642e-26 -2.23327295e-09] [ 4.61611747e-27 2.19025642e-26 -2.23327295e-09] [ 4.61611747e-27 2.19020959e-26 -2.23327295e-09] [-9.29274272e-27 -4.40739780e-26 4.49424658e-09] [-9.29274272e-27 -4.40730414e-26 4.49424658e-09] [-9.29355385e-27 -4.40723389e-26 4.49424658e-09] [ 1.59555087e-26 7.56921111e-26 -7.71822399e-09] [ 1.59552383e-26 7.56923452e-26 -7.71822399e-09] [ 1.59552383e-26 7.56923452e-26 -7.71822399e-09] [-7.56058525e-27 -3.58677455e-26 3.65737504e-09] [-7.56058525e-27 -3.58677455e-26 3.65737504e-09] [-7.56058525e-27 -3.58677455e-26 3.65737504e-09] [-2.03324947e-26 -9.64830894e-26 9.83791160e-09] [-2.03327651e-26 -9.64828552e-26 9.83791160e-09] [-2.03327651e-26 -9.64819186e-26 9.83791160e-09] [-9.80576842e-28 -4.65189923e-27 4.74346516e-10] [-9.80576842e-28 -4.65189923e-27 4.74346516e-10] [-9.80576842e-28 -4.65189923e-27 4.74346516e-10] [ 1.84250627e-26 8.74062656e-26 -8.91272095e-09] [ 1.84245219e-26 8.74067339e-26 -8.91272095e-09] [ 1.84245219e-26 8.74067339e-26 -8.91272095e-09] [-1.18558241e-26 -5.62445457e-26 5.73516385e-09] [-1.18558241e-26 -5.62445457e-26 5.73516385e-09] [-1.18558241e-26 -5.62445457e-26 5.73516385e-09] [ 8.62207474e-27 4.09009325e-26 -4.17060084e-09] [ 8.62207474e-27 4.09009325e-26 -4.17060084e-09] [ 8.62099323e-27 4.09009325e-26 -4.17060084e-09]] stress = [-3.03820865e-11 -3.03820865e-11 2.25102346e-11 8.57118623e-27 -1.49967236e-26 -8.03013298e-28] energy per atom = -6.337594632028318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0