element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 17:00:28 -1.251666 5.797987 BFGS: 1 17:00:28 -5.533849 13.723613 BFGS: 2 17:00:29 -10.823475 7.811720 BFGS: 3 17:00:29 -11.851499 4.896766 BFGS: 4 17:00:29 -12.266608 7.387497 BFGS: 5 17:00:29 -12.885362 9.962348 BFGS: 6 17:00:29 -13.677376 12.467303 BFGS: 7 17:00:29 -14.618083 14.839460 BFGS: 8 17:00:29 -15.686702 17.043527 BFGS: 9 17:00:29 -16.864830 19.056460 BFGS: 10 17:00:29 -18.135312 20.862021 BFGS: 11 17:00:29 -19.455528 22.442388 BFGS: 12 17:00:29 -20.788992 23.655190 BFGS: 13 17:00:29 -22.209809 24.818417 BFGS: 14 17:00:29 -23.652660 26.151003 BFGS: 15 17:00:29 -25.132566 26.658225 BFGS: 16 17:00:29 -26.567801 27.126938 BFGS: 17 17:00:29 -28.032285 27.134783 BFGS: 18 17:00:29 -29.465376 27.046272 BFGS: 19 17:00:29 -30.865128 26.778442 BFGS: 20 17:00:29 -32.227379 26.324448 BFGS: 21 17:00:29 -33.548362 25.685662 BFGS: 22 17:00:29 -34.823173 24.865639 BFGS: 23 17:00:29 -36.045818 23.869331 BFGS: 24 17:00:29 -37.209607 22.703150 BFGS: 25 17:00:29 -38.307535 21.375091 BFGS: 26 17:00:29 -39.332599 19.894843 BFGS: 27 17:00:29 -40.278057 18.273870 BFGS: 28 17:00:29 -41.137644 16.525523 BFGS: 29 17:00:30 -41.905782 14.665217 BFGS: 30 17:00:30 -42.577807 12.710735 BFGS: 31 17:00:30 -43.150238 10.682773 BFGS: 32 17:00:30 -43.621153 8.605884 BFGS: 33 17:00:31 -43.990752 6.510195 BFGS: 34 17:00:31 -44.262275 4.434711 BFGS: 35 17:00:31 -44.443646 2.434378 BFGS: 36 17:00:31 -44.553187 0.959107 BFGS: 37 17:00:31 -44.638100 0.774047 BFGS: 38 17:00:32 -44.709487 0.930060 BFGS: 39 17:00:32 -44.768820 1.081627 BFGS: 40 17:00:32 -44.818218 1.217011 BFGS: 41 17:00:32 -44.862521 1.337242 BFGS: 42 17:00:32 -44.904033 1.442519 BFGS: 43 17:00:33 -44.944006 1.533284 BFGS: 44 17:00:33 -44.983908 1.567674 BFGS: 45 17:00:34 -45.023804 1.593019 BFGS: 46 17:00:34 -45.063431 1.615024 BFGS: 47 17:00:34 -45.102707 1.633625 BFGS: 48 17:00:34 -45.141605 1.648796 BFGS: 49 17:00:34 -45.180141 1.660539 BFGS: 50 17:00:34 -45.218364 1.668881 BFGS: 51 17:00:34 -45.256342 1.673869 BFGS: 52 17:00:35 -45.294156 1.675566 BFGS: 53 17:00:35 -45.331888 1.674045 BFGS: 54 17:00:35 -45.369623 1.669390 BFGS: 55 17:00:35 -45.407440 1.661692 BFGS: 56 17:00:35 -45.445412 1.651047 BFGS: 57 17:00:35 -45.483604 1.637559 BFGS: 58 17:00:35 -45.522071 1.621336 BFGS: 59 17:00:35 -45.560862 1.602489 BFGS: 60 17:00:35 -45.600014 1.581134 BFGS: 61 17:00:35 -45.639554 1.557390 BFGS: 62 17:00:35 -45.679500 1.531378 BFGS: 63 17:00:35 -45.719860 1.503222 BFGS: 64 17:00:35 -45.760634 1.497213 BFGS: 65 17:00:35 -45.801810 1.527798 BFGS: 66 17:00:35 -45.843366 1.553430 BFGS: 67 17:00:35 -45.885273 1.574032 BFGS: 68 17:00:35 -45.927490 1.589550 BFGS: 69 17:00:35 -45.969966 1.599950 BFGS: 70 17:00:35 -46.012643 1.605220 BFGS: 71 17:00:35 -46.055451 1.605375 BFGS: 72 17:00:35 -46.098313 1.600451 BFGS: 73 17:00:35 -46.141141 1.590509 BFGS: 74 17:00:36 -46.183841 1.575637 BFGS: 75 17:00:36 -46.226311 1.555944 BFGS: 76 17:00:36 -46.268443 1.531559 BFGS: 77 17:00:36 -46.310078 1.464155 BFGS: 78 17:00:36 -46.347993 1.186739 BFGS: 79 17:00:36 -46.378557 0.974826 BFGS: 80 17:00:36 -46.404226 0.807398 BFGS: 81 17:00:36 -46.426278 0.671939 BFGS: 82 17:00:36 -46.445429 0.560165 BFGS: 83 17:00:36 -46.462096 0.466123 BFGS: 84 17:00:36 -46.476513 0.385224 BFGS: 85 17:00:36 -46.488801 0.313680 BFGS: 86 17:00:37 -46.498999 0.248090 BFGS: 87 17:00:37 -46.507085 0.184944 BFGS: 88 17:00:37 -46.512984 0.144899 BFGS: 89 17:00:37 -46.516575 0.153853 BFGS: 90 17:00:37 -46.517892 0.118638 BFGS: 91 17:00:38 -46.520178 0.043853 BFGS: 92 17:00:38 -46.520584 0.050206 BFGS: 93 17:00:38 -46.520671 0.052033 BFGS: 94 17:00:38 -46.520712 0.041413 BFGS: 95 17:00:38 -46.520763 0.015774 BFGS: 96 17:00:38 -46.520781 0.011535 BFGS: 97 17:00:39 -46.520784 0.006250 BFGS: 98 17:00:39 -46.520784 0.002738 BFGS: 99 17:00:39 -46.520785 0.000532 BFGS: 100 17:00:39 -46.520785 0.000052 BFGS: 101 17:00:39 -46.520785 0.000027 BFGS: 102 17:00:39 -46.520785 0.000002 BFGS: 103 17:00:39 -46.520785 0.000000 BFGS: 104 17:00:39 -46.520785 0.000000 Minimization converged after 104 steps. Maximum force component: 1.0056608878983302e-09 eV/Angstrom Maximum stress component: 1.7640703433221664e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.65597768e-35 2.88690196e-01 0.00000000e+00] [2.44208521e-36 7.11309804e-01 0.00000000e+00] [1.37648453e-35 7.88690196e-01 5.00000000e-01] [6.70031780e-37 2.11309804e-01 5.00000000e-01] [5.00000000e-01 2.88690196e-01 5.00000000e-01] [5.00000000e-01 7.11309804e-01 5.00000000e-01] [5.00000000e-01 7.88690196e-01 0.00000000e+00] [5.00000000e-01 2.11309804e-01 9.48378389e-35] [1.77871783e-01 1.00000000e+00 0.00000000e+00] [8.22128217e-01 1.00000000e+00 0.00000000e+00] [1.77871783e-01 5.00000000e-01 5.00000000e-01] [8.22128217e-01 5.00000000e-01 5.00000000e-01] [6.77871783e-01 1.00000000e+00 5.00000000e-01] [3.22128217e-01 1.00000000e+00 5.00000000e-01] [6.77871783e-01 5.00000000e-01 0.00000000e+00] [3.22128217e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.246732021615447, 7.067398580649081e-54, 1.2492226841342033e-36], [-1.5533321629649355e-53, 9.296583208699353, 5.945020654318763e-18], [1.6983578693578493e-37, 3.1856163638861887e-18, 4.061522208140428]]) forces = [[-1.31438853e-63 7.86652243e-10 5.03051899e-28] [ 1.31438853e-63 -7.86652243e-10 -5.03051899e-28] [-1.31438853e-63 7.86652243e-10 5.03051899e-28] [ 1.31438853e-63 -7.86652243e-10 -5.03051899e-28] [-1.31438853e-63 7.86652243e-10 5.03051899e-28] [ 1.31438853e-63 -7.86652243e-10 -5.03051899e-28] [-1.31438853e-63 7.86652243e-10 5.03051899e-28] [ 1.31438853e-63 -7.86652243e-10 -5.03051899e-28] [-1.00566089e-09 -1.13777993e-63 -2.01112260e-46] [ 1.00566089e-09 1.13777993e-63 2.01112260e-46] [-1.00566089e-09 -1.13777993e-63 -2.01112260e-46] [ 1.00566089e-09 1.13777993e-63 2.01112260e-46] [-1.00566089e-09 -1.13777993e-63 -2.01112260e-46] [ 1.00566089e-09 1.13777993e-63 2.01112260e-46] [-1.00566089e-09 -1.13777993e-63 -2.01112260e-46] [ 1.00566089e-09 1.13777993e-63 2.01112260e-46]] stress = [-6.21010677e-11 -9.59690821e-12 -1.76407034e-10 -1.62349039e-87 -9.71647522e-34 -6.82472878e-65] energy per atom = -2.9075490366521772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0