element(s): ['Cd', 'Te'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1011', '1.0064087', '0.99939355', '0.27558679', '0.76612952'] Parameter values for parameter set 1: ['5.903', '1.178909', '0.98670168', '0.35194676', '0.77292975'] model name: Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0.27558679 0.25 ] [0. 0.76612952 0.25 ]] spacegroup = 63 cell = [[6.1011, 0, 0], [0, 6.1402, 0], [0, 0, 6.0974]] ========================================= Step Time Energy fmax BFGS: 0 15:37:40 -16.894506 0.627253 BFGS: 1 15:37:40 -16.925294 0.538769 BFGS: 2 15:37:40 -17.025445 0.309900 BFGS: 3 15:37:41 -17.043838 0.393642 BFGS: 4 15:37:41 -17.062637 0.396797 BFGS: 5 15:37:41 -17.086353 0.293397 BFGS: 6 15:37:41 -17.099975 0.161837 BFGS: 7 15:37:41 -17.104754 0.153472 BFGS: 8 15:37:41 -17.106150 0.134365 BFGS: 9 15:37:41 -17.110131 0.110109 BFGS: 10 15:37:41 -17.114603 0.135489 BFGS: 11 15:37:41 -17.117207 0.089183 BFGS: 12 15:37:41 -17.119329 0.035441 BFGS: 13 15:37:42 -17.119377 0.034942 BFGS: 14 15:37:42 -17.119503 0.028305 BFGS: 15 15:37:42 -17.119559 0.019145 BFGS: 16 15:37:42 -17.119608 0.003807 BFGS: 17 15:37:42 -17.119614 0.001062 BFGS: 18 15:37:42 -17.119614 0.000173 BFGS: 19 15:37:42 -17.119614 0.000051 BFGS: 20 15:37:42 -17.119614 0.000044 BFGS: 21 15:37:42 -17.119614 0.000033 BFGS: 22 15:37:42 -17.119614 0.000027 BFGS: 23 15:37:42 -17.119614 0.000011 BFGS: 24 15:37:42 -17.119614 0.000002 BFGS: 25 15:37:42 -17.119614 0.000000 BFGS: 26 15:37:42 -17.119614 0.000000 BFGS: 27 15:37:42 -17.119614 0.000000 Minimization converged after 27 steps. Maximum force component: 2.7509504965864133e-11 eV/Angstrom Maximum stress component: 5.101734301347763e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [4.69982501e-38 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.180554856900172, -3.918149742146749e-36, 0.0], [1.5028444206156706e-36, 6.180554857027977, 0.0], [0.0, 0.0, 6.180554857310694]]) forces = [[ 5.29718299e-48 2.17850428e-11 3.04724881e-31] [-5.29718299e-48 -2.17850428e-11 -3.04724881e-31] [ 5.29718299e-48 2.17850428e-11 0.00000000e+00] [-5.29718299e-48 -2.17850428e-11 0.00000000e+00] [ 1.52362441e-31 -2.75095050e-11 -3.04724881e-31] [-1.52362441e-31 2.75095050e-11 3.04724881e-31] [ 1.52362441e-31 -2.75095050e-11 -6.09449762e-31] [-7.61812203e-32 2.75095050e-11 6.09449762e-31]] stress = [-5.10173430e-11 -2.10139673e-11 4.53555560e-11 0.00000000e+00 0.00000000e+00 3.22675156e-34] energy per atom = -2.139951771388984 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0.35194676 0.25 ] [0. 0.77292975 0.25 ]] spacegroup = 63 cell = [[5.903, 0, 0], [0, 6.9591, 0], [0, 0, 5.8245]] ========================================= Step Time Energy fmax BFGS: 0 15:37:45 -15.078152 1.175099 BFGS: 1 15:37:45 -15.164822 1.092506 BFGS: 2 15:37:45 -15.333432 0.868742 BFGS: 3 15:37:45 -15.427853 0.669053 BFGS: 4 15:37:45 -15.487234 0.512182 BFGS: 5 15:37:45 -15.534335 0.603225 BFGS: 6 15:37:45 -15.580693 0.658682 BFGS: 7 15:37:45 -15.630691 0.710875 BFGS: 8 15:37:45 -15.684695 0.743538 BFGS: 9 15:37:45 -15.743403 0.731417 BFGS: 10 15:37:45 -15.805793 0.668256 BFGS: 11 15:37:45 -15.869506 0.538334 BFGS: 12 15:37:46 -15.928270 0.683360 BFGS: 13 15:37:46 -15.967899 0.805122 BFGS: 14 15:37:46 -15.997079 0.793641 BFGS: 15 15:37:46 -16.050353 0.673333 BFGS: 16 15:37:46 -16.094900 0.502517 BFGS: 17 15:37:46 -16.138145 0.412506 BFGS: 18 15:37:46 -16.175173 0.370330 BFGS: 19 15:37:46 -16.192010 0.256730 BFGS: 20 15:37:46 -16.195960 0.155250 BFGS: 21 15:37:46 -16.197356 0.111293 BFGS: 22 15:37:46 -16.198328 0.112514 BFGS: 23 15:37:46 -16.200758 0.078443 BFGS: 24 15:37:46 -16.202982 0.091031 BFGS: 25 15:37:46 -16.204501 0.123535 BFGS: 26 15:37:46 -16.205575 0.124995 BFGS: 27 15:37:46 -16.207711 0.195213 BFGS: 28 15:37:46 -16.213737 0.349564 BFGS: 29 15:37:46 -16.220239 0.467924 BFGS: 30 15:37:46 -16.228151 0.563606 BFGS: 31 15:37:46 -16.236951 0.647645 BFGS: 32 15:37:46 -16.246910 0.718075 BFGS: 33 15:37:46 -16.258057 0.777605 BFGS: 34 15:37:46 -16.270806 0.823786 BFGS: 35 15:37:46 -16.284132 0.866303 BFGS: 36 15:37:46 -16.298549 0.900970 BFGS: 37 15:37:46 -16.313972 0.928703 BFGS: 38 15:37:46 -16.330336 0.950493 BFGS: 39 15:37:46 -16.347601 0.966385 BFGS: 40 15:37:47 -16.365739 0.976709 BFGS: 41 15:37:47 -16.384743 0.980961 BFGS: 42 15:37:47 -16.404562 0.979682 BFGS: 43 15:37:47 -16.425100 0.973383 BFGS: 44 15:37:47 -16.446231 0.962921 BFGS: 45 15:37:47 -16.467791 0.949240 BFGS: 46 15:37:47 -16.489669 0.932750 BFGS: 47 15:37:47 -16.511648 0.914493 BFGS: 48 15:37:47 -16.533740 0.894075 BFGS: 49 15:37:47 -16.555865 0.871473 BFGS: 50 15:37:47 -16.577856 0.847441 BFGS: 51 15:37:47 -16.599674 0.821776 BFGS: 52 15:37:47 -16.621175 0.794909 BFGS: 53 15:37:47 -16.642364 0.766784 BFGS: 54 15:37:47 -16.663102 0.737696 BFGS: 55 15:37:47 -16.683373 0.707578 BFGS: 56 15:37:47 -16.703071 0.676467 BFGS: 57 15:37:47 -16.722178 0.644654 BFGS: 58 15:37:47 -16.740586 0.611975 BFGS: 59 15:37:47 -16.758316 0.578567 BFGS: 60 15:37:47 -16.774820 0.547931 BFGS: 61 15:37:47 -16.791044 0.512190 BFGS: 62 15:37:47 -16.806279 0.474840 BFGS: 63 15:37:47 -16.820889 0.438105 BFGS: 64 15:37:47 -16.833915 0.401611 BFGS: 65 15:37:48 -16.846601 0.362417 BFGS: 66 15:37:48 -16.857522 0.325272 BFGS: 67 15:37:48 -16.867844 0.284218 BFGS: 68 15:37:48 -16.876323 0.247058 BFGS: 69 15:37:48 -16.884107 0.202985 BFGS: 70 15:37:48 -16.890209 0.163124 BFGS: 71 15:37:48 -16.895106 0.116043 BFGS: 72 15:37:48 -16.898230 0.072584 BFGS: 73 15:37:48 -16.899721 0.027055 BFGS: 74 15:37:48 -16.899809 0.011769 BFGS: 75 15:37:48 -16.899873 0.007481 BFGS: 76 15:37:48 -16.899923 0.001822 BFGS: 77 15:37:48 -16.899926 0.000955 BFGS: 78 15:37:48 -16.899926 0.000147 BFGS: 79 15:37:48 -16.899926 0.000049 BFGS: 80 15:37:48 -16.899926 0.000012 BFGS: 81 15:37:48 -16.899926 0.000000 BFGS: 82 15:37:48 -16.899926 0.000000 Minimization converged after 82 steps. Maximum force component: 3.640516326331584e-09 eV/Angstrom Maximum stress component: 1.5804520291752504e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[3.38512986e-35 3.33333334e-01 2.50000000e-01] [0.00000000e+00 6.66666666e-01 7.50000000e-01] [5.00000000e-01 8.33333334e-01 2.50000000e-01] [5.00000000e-01 1.66666666e-01 7.50000000e-01] [0.00000000e+00 6.66666667e-01 2.50000000e-01] [0.00000000e+00 3.33333333e-01 7.50000000e-01] [5.00000000e-01 1.66666667e-01 2.50000000e-01] [5.00000000e-01 8.33333333e-01 7.50000000e-01]] cellpar = Cell([[5.211268665024287, 6.397721407931426e-36, 0.0], [2.6022906676843125e-36, 9.026182114390593, 0.0], [0.0, 0.0, 6.182812433222261]]) forces = [[ 6.42338456e-32 -3.64051633e-09 -4.57254282e-31] [-3.21169228e-32 3.64051633e-09 3.04836188e-31] [ 6.42338456e-32 -3.64051633e-09 3.04836188e-31] [ 1.04957794e-45 3.64051633e-09 -3.04836188e-31] [-6.92763929e-46 -2.40288814e-09 3.04836188e-31] [ 6.92763929e-46 2.40288814e-09 -3.04836188e-31] [-6.92763929e-46 -2.40288814e-09 0.00000000e+00] [ 1.60584614e-32 2.40288814e-09 0.00000000e+00]] stress = [-1.58045203e-10 -3.28542271e-11 5.96910846e-12 0.00000000e+00 0.00000000e+00 1.31021603e-34] energy per atom = -2.1124907117120375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_63_c_c, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_63_c_c, while relaxed is AB_hP4_194_c_d. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.