element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 15:22:55 -108.544840 3.040153 BFGS: 1 15:22:55 -108.885666 1.344892 BFGS: 2 15:22:55 -108.984450 1.290292 BFGS: 3 15:22:55 -109.107390 1.212068 BFGS: 4 15:22:55 -109.220623 1.074071 BFGS: 5 15:22:56 -109.328388 1.047694 BFGS: 6 15:22:56 -109.428261 0.996769 BFGS: 7 15:22:56 -109.515410 0.852411 BFGS: 8 15:22:56 -109.586401 0.682756 BFGS: 9 15:22:56 -109.638269 0.465890 BFGS: 10 15:22:56 -109.669027 0.233491 BFGS: 11 15:22:56 -109.677597 0.117045 BFGS: 12 15:22:56 -109.677982 0.113966 BFGS: 13 15:22:56 -109.678707 0.098549 BFGS: 14 15:22:56 -109.679592 0.072615 BFGS: 15 15:22:56 -109.680404 0.060619 BFGS: 16 15:22:56 -109.681189 0.055694 BFGS: 17 15:22:56 -109.681553 0.041848 BFGS: 18 15:22:56 -109.681678 0.034013 BFGS: 19 15:22:56 -109.681738 0.027396 BFGS: 20 15:22:56 -109.681799 0.021055 BFGS: 21 15:22:56 -109.681873 0.020148 BFGS: 22 15:22:56 -109.681965 0.028637 BFGS: 23 15:22:56 -109.682045 0.024132 BFGS: 24 15:22:57 -109.682082 0.010540 BFGS: 25 15:22:57 -109.682090 0.003521 BFGS: 26 15:22:57 -109.682091 0.003238 BFGS: 27 15:22:57 -109.682091 0.003092 BFGS: 28 15:22:57 -109.682093 0.002648 BFGS: 29 15:22:57 -109.682094 0.002842 BFGS: 30 15:22:57 -109.682095 0.002265 BFGS: 31 15:22:57 -109.682096 0.000809 BFGS: 32 15:22:57 -109.682096 0.000102 BFGS: 33 15:22:57 -109.682096 0.000015 BFGS: 34 15:22:57 -109.682096 0.000004 BFGS: 35 15:22:57 -109.682096 0.000001 BFGS: 36 15:22:57 -109.682096 0.000000 BFGS: 37 15:22:57 -109.682096 0.000000 Minimization converged after 37 steps. Maximum force component: 9.289304899265254e-09 eV/Angstrom Maximum stress component: 9.627245394781507e-10 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 = [[5.31633282e-02 2.75608269e-34 1.22218927e-01] [9.46836672e-01 9.44942636e-34 8.77781073e-01] [5.53163328e-01 5.00000000e-01 1.22218927e-01] [4.46836672e-01 5.00000000e-01 8.77781073e-01] [5.55274677e-01 7.87452197e-34 3.55157586e-01] [4.44725323e-01 2.83482791e-33 6.44842414e-01] [5.52746773e-02 5.00000000e-01 3.55157586e-01] [9.44725323e-01 5.00000000e-01 6.44842414e-01] [2.13807705e-01 0.00000000e+00 9.40265924e-01] [7.86192295e-01 0.00000000e+00 5.97340762e-02] [7.13807705e-01 5.00000000e-01 9.40265924e-01] [2.86192295e-01 5.00000000e-01 5.97340762e-02] [7.28911788e-01 0.00000000e+00 4.17473574e-01] [2.71088212e-01 1.88988527e-33 5.82526426e-01] [2.28911788e-01 5.00000000e-01 4.17473574e-01] [7.71088212e-01 5.00000000e-01 5.82526426e-01]] cellpar = Cell([[8.957211252380796, 3.4579645082135586e-20, -0.04294380307005252], [5.643163787556814e-21, 2.445773790765308, -3.4607097327947382e-18], [0.4753258021207422, -5.6247703150206635e-18, 4.0389144210972585]]) forces = [[-2.10525737e-09 5.30436490e-29 -3.38361561e-11] [ 2.10525737e-09 -5.30361124e-29 3.38361561e-11] [-2.10525737e-09 5.30511856e-29 -3.38361561e-11] [ 2.10525737e-09 -5.30436490e-29 3.38361561e-11] [ 1.14316111e-09 3.01632480e-27 -2.16872410e-09] [-1.14316111e-09 -3.01632480e-27 2.16872410e-09] [ 1.14316111e-09 3.01632222e-27 -2.16872410e-09] [-1.14316111e-09 -3.01632480e-27 2.16872410e-09] [ 1.67649479e-09 -1.72397818e-27 1.23482263e-09] [-1.67649479e-09 1.72397818e-27 -1.23482263e-09] [ 1.67649479e-09 -1.72397818e-27 1.23482263e-09] [-1.67649479e-09 1.72396311e-27 -1.23482263e-09] [ 9.28930490e-09 -6.58201912e-28 4.53963623e-10] [-9.28930490e-09 6.58205680e-28 -4.53963623e-10] [ 9.28930490e-09 -6.58190607e-28 4.53963623e-10] [-9.28930490e-09 6.58198143e-28 -4.53963623e-10]] stress = [ 1.26872135e-10 -5.15505890e-12 -2.47968438e-11 2.22176738e-30 -9.62724539e-10 -2.77733687e-31] energy per atom = -6.855131003332759 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0