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_2013_CdZnTe__SM_010061267051_000 ==== 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 16:16:43 -15.972713 0.8716 BFGS: 1 16:16:43 -16.012989 0.8517 BFGS: 2 16:16:43 -16.151140 0.7359 BFGS: 3 16:16:43 -16.256490 0.6018 BFGS: 4 16:16:43 -16.328197 0.4244 BFGS: 5 16:16:43 -16.369826 0.3420 BFGS: 6 16:16:43 -16.388534 0.3699 BFGS: 7 16:16:43 -16.399913 0.3263 BFGS: 8 16:16:43 -16.421199 0.1977 BFGS: 9 16:16:43 -16.426237 0.1505 BFGS: 10 16:16:43 -16.429068 0.1408 BFGS: 11 16:16:43 -16.431765 0.1470 BFGS: 12 16:16:43 -16.437895 0.1274 BFGS: 13 16:16:43 -16.442912 0.0727 BFGS: 14 16:16:43 -16.445153 0.0575 BFGS: 15 16:16:43 -16.445507 0.0325 BFGS: 16 16:16:43 -16.445556 0.0341 BFGS: 17 16:16:43 -16.445607 0.0309 BFGS: 18 16:16:43 -16.445682 0.0194 BFGS: 19 16:16:43 -16.445727 0.0061 BFGS: 20 16:16:43 -16.445739 0.0021 BFGS: 21 16:16:43 -16.445739 0.0003 BFGS: 22 16:16:43 -16.445739 0.0000 BFGS: 23 16:16:43 -16.445739 0.0000 BFGS: 24 16:16:43 -16.445739 0.0000 BFGS: 25 16:16:43 -16.445739 0.0000 BFGS: 26 16:16:43 -16.445739 0.0000 BFGS: 27 16:16:44 -16.445739 0.0000 BFGS: 28 16:16:44 -16.445739 0.0000 BFGS: 29 16:16:44 -16.445739 0.0000 Minimization converged after 29 steps. Maximum force component: 2.437440917132169e-10 eV/Angstrom Maximum stress component: 1.7708069200178724e-10 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] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [4.39754094e-37 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([[5.927733662532632, 1.6129523909700932e-36, 0.0], [1.8372073147252843e-36, 5.92773366308318, 0.0], [0.0, 0.0, 5.927733663802674]]) forces = [[ 1.82662396e-32 2.54944020e-11 0.00000000e+00] [-7.90158676e-48 -2.54944020e-11 0.00000000e+00] [ 7.90158676e-48 2.54944020e-11 0.00000000e+00] [-7.90158676e-48 -2.54944020e-11 0.00000000e+00] [ 7.55446269e-47 2.43744092e-10 0.00000000e+00] [-7.55446269e-47 -2.43744092e-10 0.00000000e+00] [ 7.55446269e-47 2.43744092e-10 0.00000000e+00] [-7.55446269e-47 -2.43744092e-10 0.00000000e+00]] stress = [-1.25995520e-10 5.38461890e-12 1.77080692e-10 0.00000000e+00 0.00000000e+00 -7.01573362e-34] energy per atom = -2.055717426108116 =============================================== ==== 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 16:16:45 -14.842317 1.0227 BFGS: 1 16:16:45 -14.873885 0.9679 BFGS: 2 16:16:45 -14.971296 0.7784 BFGS: 3 16:16:45 -15.052620 0.5821 BFGS: 4 16:16:45 -15.118941 0.3886 BFGS: 5 16:16:45 -15.172627 0.4126 BFGS: 6 16:16:45 -15.214808 0.4304 BFGS: 7 16:16:45 -15.248933 0.5169 BFGS: 8 16:16:45 -15.280364 0.6596 BFGS: 9 16:16:45 -15.315608 0.7925 BFGS: 10 16:16:45 -15.367380 0.8387 BFGS: 11 16:16:45 -15.418070 0.8598 BFGS: 12 16:16:45 -15.464418 0.8401 BFGS: 13 16:16:45 -15.517257 0.9355 BFGS: 14 16:16:45 -15.581775 1.1171 BFGS: 15 16:16:45 -15.642361 1.2000 BFGS: 16 16:16:45 -15.704075 1.1244 BFGS: 17 16:16:45 -15.759908 0.9873 BFGS: 18 16:16:45 -15.802874 0.8084 BFGS: 19 16:16:45 -15.832808 0.6205 BFGS: 20 16:16:45 -15.855002 0.4358 BFGS: 21 16:16:45 -15.872105 0.4112 BFGS: 22 16:16:45 -15.888794 0.3195 BFGS: 23 16:16:45 -15.908011 0.3505 BFGS: 24 16:16:45 -15.930325 0.3728 BFGS: 25 16:16:45 -15.951914 0.3630 BFGS: 26 16:16:45 -15.972753 0.3382 BFGS: 27 16:16:45 -15.992540 0.3190 BFGS: 28 16:16:45 -16.010992 0.3871 BFGS: 29 16:16:45 -16.027961 0.4411 BFGS: 30 16:16:45 -16.043513 0.4827 BFGS: 31 16:16:45 -16.057980 0.5135 BFGS: 32 16:16:45 -16.071721 0.5348 BFGS: 33 16:16:46 -16.085182 0.5479 BFGS: 34 16:16:46 -16.098714 0.5954 BFGS: 35 16:16:46 -16.112593 0.6516 BFGS: 36 16:16:46 -16.127009 0.6990 BFGS: 37 16:16:46 -16.142087 0.7377 BFGS: 38 16:16:46 -16.157890 0.7680 BFGS: 39 16:16:46 -16.174442 0.7905 BFGS: 40 16:16:46 -16.191742 0.8052 BFGS: 41 16:16:46 -16.209764 0.8125 BFGS: 42 16:16:46 -16.228467 0.8124 BFGS: 43 16:16:46 -16.247790 0.8050 BFGS: 44 16:16:46 -16.267645 0.7902 BFGS: 45 16:16:46 -16.287917 0.7678 BFGS: 46 16:16:46 -16.308447 0.7375 BFGS: 47 16:16:46 -16.329029 0.6991 BFGS: 48 16:16:46 -16.349397 0.6522 BFGS: 49 16:16:46 -16.369207 0.5962 BFGS: 50 16:16:46 -16.388034 0.5307 BFGS: 51 16:16:46 -16.405359 0.4550 BFGS: 52 16:16:46 -16.419817 0.3731 BFGS: 53 16:16:46 -16.431180 0.2855 BFGS: 54 16:16:46 -16.439299 0.1920 BFGS: 55 16:16:46 -16.444009 0.0919 BFGS: 56 16:16:46 -16.445199 0.0183 BFGS: 57 16:16:46 -16.445253 0.0127 BFGS: 58 16:16:46 -16.445300 0.0007 BFGS: 59 16:16:46 -16.445300 0.0002 BFGS: 60 16:16:46 -16.445300 0.0002 BFGS: 61 16:16:46 -16.445300 0.0000 BFGS: 62 16:16:46 -16.445300 0.0000 BFGS: 63 16:16:46 -16.445300 0.0000 BFGS: 64 16:16:46 -16.445300 0.0000 BFGS: 65 16:16:46 -16.445300 0.0000 BFGS: 66 16:16:46 -16.445300 0.0000 Minimization converged after 66 steps. Maximum force component: 6.470686690455973e-10 eV/Angstrom Maximum stress component: 3.0147296807477174e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[6.92160920e-35 3.33333333e-01 2.50000000e-01] [4.70504618e-35 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-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([[4.96996022075807, 4.244816273871692e-36, 0.0], [1.6578151036957788e-35, 8.608223613819447, 0.0], [0.0, 0.0, 5.955025898596518]]) forces = [[-3.06297447e-32 1.10308930e-10 -7.34013613e-32] [-2.12438498e-46 -1.10308930e-10 0.00000000e+00] [-1.53148723e-32 1.10308930e-10 -1.46802723e-31] [ 3.06297447e-32 -1.10308930e-10 0.00000000e+00] [-1.24615747e-45 -6.47068669e-10 -1.46802723e-31] [ 1.24615747e-45 6.47068669e-10 1.46802723e-31] [-1.24615747e-45 -6.47068669e-10 0.00000000e+00] [ 1.24615747e-45 6.47068669e-10 0.00000000e+00]] stress = [-3.01472968e-11 -1.79995247e-11 1.50890372e-11 0.00000000e+00 0.00000000e+00 -4.59339924e-47] energy per atom = -2.0556625296608684 =============================================== 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.