element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 16:49:27 -121.086111 0.860083 BFGS: 1 16:49:27 -121.118258 0.866540 BFGS: 2 16:49:27 -121.245597 0.889230 BFGS: 3 16:49:28 -121.373573 0.898189 BFGS: 4 16:49:28 -121.499352 0.874262 BFGS: 5 16:49:29 -121.617572 0.802414 BFGS: 6 16:49:29 -121.721557 0.679526 BFGS: 7 16:49:29 -121.805560 0.517730 BFGS: 8 16:49:30 -121.866425 0.341000 BFGS: 9 16:49:30 -121.903610 0.173885 BFGS: 10 16:49:30 -121.918111 0.049681 BFGS: 11 16:49:31 -121.918557 0.032171 BFGS: 12 16:49:31 -121.918714 0.034362 BFGS: 13 16:49:31 -121.918847 0.030002 BFGS: 14 16:49:32 -121.918885 0.024935 BFGS: 15 16:49:32 -121.918913 0.020726 BFGS: 16 16:49:33 -121.918963 0.015801 BFGS: 17 16:49:33 -121.919057 0.017421 BFGS: 18 16:49:33 -121.919178 0.018050 BFGS: 19 16:49:34 -121.919274 0.017114 BFGS: 20 16:49:34 -121.919320 0.011305 BFGS: 21 16:49:34 -121.919342 0.006834 BFGS: 22 16:49:35 -121.919356 0.004959 BFGS: 23 16:49:35 -121.919363 0.004209 BFGS: 24 16:49:36 -121.919366 0.002740 BFGS: 25 16:49:36 -121.919367 0.001408 BFGS: 26 16:49:36 -121.919367 0.000424 BFGS: 27 16:49:37 -121.919368 0.000148 BFGS: 28 16:49:37 -121.919368 0.000032 BFGS: 29 16:49:37 -121.919368 0.000004 BFGS: 30 16:49:38 -121.919368 0.000000 BFGS: 31 16:49:38 -121.919368 0.000000 BFGS: 32 16:49:39 -121.919368 0.000000 BFGS: 33 16:49:39 -121.919368 0.000000 Minimization converged after 33 steps. Maximum force component: 8.985918482370224e-09 eV/Angstrom Maximum stress component: 3.750000979745845e-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'] basis = [[8.20259733e-35 0.00000000e+00 4.68301473e-02] [1.38433267e-35 1.88912226e-35 5.46830147e-01] [0.00000000e+00 0.00000000e+00 9.53169853e-01] [4.38703901e-35 0.00000000e+00 4.53169853e-01] [3.33333333e-01 6.66666667e-01 7.83673285e-02] [6.66666667e-01 3.33333333e-01 5.78367328e-01] [6.66666667e-01 3.33333333e-01 9.21632672e-01] [3.33333333e-01 6.66666667e-01 4.21632672e-01] [3.33333333e-01 6.66666667e-01 1.72508188e-01] [6.66666667e-01 3.33333333e-01 6.72508188e-01] [6.66666667e-01 3.33333333e-01 8.27491812e-01] [3.33333333e-01 6.66666667e-01 3.27491812e-01] [3.33333333e-01 6.66666667e-01 7.97555239e-01] [6.66666667e-01 3.33333333e-01 2.97555239e-01] [6.66666667e-01 3.33333333e-01 2.02444761e-01] [3.33333333e-01 6.66666667e-01 7.02444761e-01]] cellpar = Cell([[2.598384858398856, -4.037952473467477e-18, 5.843561077176791e-32], [-1.299192429199428, 2.250267296182241, 1.1687142342298776e-31], [3.8194192700010844e-31, 1.1025684951420542e-30, 16.951431243641967]]) forces = [[ 4.27034215e-32 -1.84911240e-32 -1.57432344e-09] [-8.54068430e-32 3.69822477e-32 -1.57432344e-09] [-6.40551322e-32 9.24556197e-32 1.57432344e-09] [ 9.60826984e-32 -1.84911238e-32 1.57432344e-09] [-1.06758554e-31 3.69822477e-32 -2.22501561e-09] [ 1.06758553e-32 -5.54733719e-32 -2.22501561e-09] [ 8.54068430e-32 -1.10946743e-31 2.22501561e-09] [-6.40551322e-32 1.10946744e-31 2.22501561e-09] [ 4.27034217e-32 -7.39644951e-32 8.98591848e-09] [ 1.70813686e-31 -7.39644951e-32 8.98591848e-09] [ 1.92165397e-31 7.39644951e-32 -8.98591848e-09] [-1.49461975e-31 3.69822473e-32 -8.98591848e-09] [-8.00689146e-33 -6.00961525e-32 3.25986864e-09] [-1.92165397e-31 1.84911239e-31 3.25986864e-09] [-2.24192963e-31 5.54733715e-32 -3.25986864e-09] [ 1.06758554e-31 -3.69822481e-32 -3.25986864e-09]] stress = [-1.50366835e-11 -1.50366835e-11 3.75000098e-11 -1.37869713e-32 -1.94443552e-39 4.41418991e-27] energy per atom = -0.22560994464850825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0