element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 17:43:43 -96.956423 0.142256 BFGS: 1 17:43:43 -96.957362 0.142721 BFGS: 2 17:43:44 -96.973058 0.153960 BFGS: 3 17:43:44 -96.978247 0.239665 BFGS: 4 17:43:44 -96.981509 0.285503 BFGS: 5 17:43:44 -96.990832 0.362339 BFGS: 6 17:43:44 -97.001194 0.425441 BFGS: 7 17:43:45 -97.012271 0.481387 BFGS: 8 17:43:45 -97.023809 0.532784 BFGS: 9 17:43:45 -97.035615 0.580363 BFGS: 10 17:43:46 -97.047480 0.623960 BFGS: 11 17:43:46 -97.059162 0.662585 BFGS: 12 17:43:46 -97.070478 0.693747 BFGS: 13 17:43:46 -97.081727 0.711187 BFGS: 14 17:43:46 -97.095052 0.698698 BFGS: 15 17:43:47 -97.115766 0.623153 BFGS: 16 17:43:47 -97.147027 0.447265 BFGS: 17 17:43:47 -97.175304 0.172998 BFGS: 18 17:43:48 -97.180294 0.035800 BFGS: 19 17:43:48 -97.181459 0.028942 BFGS: 20 17:43:49 -97.183644 0.028547 BFGS: 21 17:43:49 -97.183848 0.021251 BFGS: 22 17:43:49 -97.183959 0.005073 BFGS: 23 17:43:49 -97.183963 0.002784 BFGS: 24 17:43:50 -97.183964 0.001161 BFGS: 25 17:43:50 -97.183964 0.000195 BFGS: 26 17:43:50 -97.183964 0.000023 BFGS: 27 17:43:51 -97.183964 0.000001 BFGS: 28 17:43:51 -97.183964 0.000000 BFGS: 29 17:43:52 -97.183964 0.000000 Minimization converged after 29 steps. Maximum force component: 1.4390571441526937e-09 eV/Angstrom Maximum stress component: 3.9864564638176243e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.49345547e-30 2.58685981e-30 2.50000000e-01] [3.64600351e-30 6.65192522e-30 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.61798009e-01] [6.66666667e-01 3.33333333e-01 3.61798009e-01] [6.66666667e-01 3.33333333e-01 1.38201991e-01] [3.33333333e-01 6.66666667e-01 6.38201991e-01] [3.33333333e-01 6.66666667e-01 1.38227280e-01] [6.66666667e-01 3.33333333e-01 6.38227280e-01] [6.66666667e-01 3.33333333e-01 8.61772720e-01] [3.33333333e-01 6.66666667e-01 3.61772720e-01]] cellpar = Cell([[2.464875275857748, 7.408339845272669e-19, -1.3405713739268982e-16], [-1.232437637928874, 2.1346446060529862, -9.631178456136633e-16], [-1.8608148309168933e-15, -1.610454877096739e-14, 32.43296719538325]]) forces = [[-2.43055468e-31 1.40328140e-31 -6.66278642e-32] [ 3.24073957e-31 -1.40328140e-31 1.33255728e-31] [-2.43055468e-31 1.40328140e-31 -5.45011317e-47] [ 2.43055468e-31 -1.40328140e-31 5.45011317e-47] [ 8.25640345e-26 7.14562629e-25 -1.43905714e-09] [ 8.25652068e-26 7.14562282e-25 -1.43905714e-09] [-8.25634244e-26 -7.14562563e-25 1.43905714e-09] [-8.25655308e-26 -7.14561721e-25 1.43905714e-09] [ 7.98308002e-26 6.90909094e-25 -1.39142267e-09] [ 7.98325826e-26 6.90908252e-25 -1.39142267e-09] [-7.98306280e-26 -6.90909392e-25 1.39142267e-09] [-7.98322180e-26 -6.90908322e-25 1.39142267e-09]] stress = [ 3.98645646e-11 3.98645646e-11 4.07525089e-12 3.67595264e-26 -2.34690259e-26 1.17541671e-26] energy per atom = -0.7361051945746659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0