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 15:37:40 -15.972713 0.871649 BFGS: 1 15:37:40 -16.012989 0.851657 BFGS: 2 15:37:40 -16.151140 0.735883 BFGS: 3 15:37:41 -16.256490 0.601828 BFGS: 4 15:37:41 -16.328197 0.424447 BFGS: 5 15:37:41 -16.369826 0.341969 BFGS: 6 15:37:42 -16.388534 0.369853 BFGS: 7 15:37:42 -16.399913 0.326315 BFGS: 8 15:37:43 -16.421199 0.197656 BFGS: 9 15:37:43 -16.426237 0.150546 BFGS: 10 15:37:43 -16.429068 0.140797 BFGS: 11 15:37:44 -16.431765 0.146957 BFGS: 12 15:37:44 -16.437895 0.127404 BFGS: 13 15:37:44 -16.442912 0.072747 BFGS: 14 15:37:45 -16.445153 0.057502 BFGS: 15 15:37:45 -16.445507 0.032476 BFGS: 16 15:37:45 -16.445556 0.034136 BFGS: 17 15:37:46 -16.445607 0.030871 BFGS: 18 15:37:46 -16.445682 0.019363 BFGS: 19 15:37:46 -16.445727 0.006080 BFGS: 20 15:37:46 -16.445739 0.002073 BFGS: 21 15:37:46 -16.445739 0.000302 BFGS: 22 15:37:46 -16.445739 0.000034 BFGS: 23 15:37:46 -16.445739 0.000023 BFGS: 24 15:37:46 -16.445739 0.000021 BFGS: 25 15:37:46 -16.445739 0.000009 BFGS: 26 15:37:46 -16.445739 0.000004 BFGS: 27 15:37:46 -16.445739 0.000001 BFGS: 28 15:37:46 -16.445739 0.000000 BFGS: 29 15:37:46 -16.445739 0.000000 Minimization converged after 29 steps. Maximum force component: 2.4374394868323336e-10 eV/Angstrom Maximum stress component: 1.7708093935804986e-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] [4.37136962e-38 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, -1.1628939390057718e-36, 0.0], [8.1243371127852e-37, 5.927733663083181, 0.0], [0.0, 0.0, 5.927733663802675]]) forces = [[ 3.49422599e-48 2.54948074e-11 2.92259834e-31] [-3.49422599e-48 -2.54948074e-11 -2.92259834e-31] [ 3.49422599e-48 2.54948074e-11 2.92259834e-31] [-3.49422599e-48 -2.54948074e-11 -2.92259834e-31] [ 3.34066630e-47 2.43743949e-10 5.84519668e-31] [-3.34066630e-47 -2.43743949e-10 -5.84519668e-31] [ 3.34066630e-47 2.43743949e-10 1.16903934e-30] [-3.34066630e-47 -2.43743949e-10 -1.16903934e-30]] stress = [-1.25995546e-10 5.38478152e-12 1.77080939e-10 0.00000000e+00 0.00000000e+00 -1.75393340e-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 15:37:49 -14.842317 1.022671 BFGS: 1 15:37:50 -14.873885 0.967914 BFGS: 2 15:37:50 -14.971296 0.778433 BFGS: 3 15:37:50 -15.052620 0.582145 BFGS: 4 15:37:50 -15.118941 0.388611 BFGS: 5 15:37:50 -15.172627 0.412579 BFGS: 6 15:37:50 -15.214808 0.430367 BFGS: 7 15:37:50 -15.248933 0.516859 BFGS: 8 15:37:50 -15.280364 0.659572 BFGS: 9 15:37:50 -15.315608 0.792517 BFGS: 10 15:37:50 -15.367380 0.838677 BFGS: 11 15:37:50 -15.418070 0.859833 BFGS: 12 15:37:50 -15.464418 0.840130 BFGS: 13 15:37:50 -15.517257 0.935522 BFGS: 14 15:37:50 -15.581775 1.117063 BFGS: 15 15:37:51 -15.642361 1.199982 BFGS: 16 15:37:51 -15.704075 1.124408 BFGS: 17 15:37:51 -15.759908 0.987333 BFGS: 18 15:37:51 -15.802874 0.808432 BFGS: 19 15:37:51 -15.832808 0.620484 BFGS: 20 15:37:51 -15.855002 0.435752 BFGS: 21 15:37:51 -15.872105 0.411232 BFGS: 22 15:37:51 -15.888794 0.319485 BFGS: 23 15:37:51 -15.908011 0.350540 BFGS: 24 15:37:51 -15.930325 0.372816 BFGS: 25 15:37:51 -15.951914 0.362995 BFGS: 26 15:37:51 -15.972753 0.338194 BFGS: 27 15:37:51 -15.992540 0.319036 BFGS: 28 15:37:51 -16.010992 0.387060 BFGS: 29 15:37:51 -16.027961 0.441100 BFGS: 30 15:37:52 -16.043513 0.482707 BFGS: 31 15:37:52 -16.057980 0.513468 BFGS: 32 15:37:52 -16.071721 0.534799 BFGS: 33 15:37:52 -16.085182 0.547898 BFGS: 34 15:37:52 -16.098714 0.595380 BFGS: 35 15:37:52 -16.112593 0.651605 BFGS: 36 15:37:52 -16.127009 0.698969 BFGS: 37 15:37:52 -16.142087 0.737666 BFGS: 38 15:37:53 -16.157890 0.768046 BFGS: 39 15:37:53 -16.174442 0.790463 BFGS: 40 15:37:53 -16.191742 0.805209 BFGS: 41 15:37:53 -16.209764 0.812502 BFGS: 42 15:37:53 -16.228467 0.812437 BFGS: 43 15:37:53 -16.247790 0.805033 BFGS: 44 15:37:54 -16.267645 0.790206 BFGS: 45 15:37:54 -16.287917 0.767789 BFGS: 46 15:37:54 -16.308447 0.737535 BFGS: 47 15:37:54 -16.329029 0.699124 BFGS: 48 15:37:54 -16.349397 0.652155 BFGS: 49 15:37:55 -16.369207 0.596182 BFGS: 50 15:37:55 -16.388034 0.530672 BFGS: 51 15:37:55 -16.405359 0.454995 BFGS: 52 15:37:55 -16.419817 0.373132 BFGS: 53 15:37:55 -16.431180 0.285510 BFGS: 54 15:37:55 -16.439299 0.191993 BFGS: 55 15:37:55 -16.444009 0.091878 BFGS: 56 15:37:56 -16.445199 0.018336 BFGS: 57 15:37:56 -16.445253 0.012728 BFGS: 58 15:37:56 -16.445300 0.000676 BFGS: 59 15:37:56 -16.445300 0.000231 BFGS: 60 15:37:56 -16.445300 0.000188 BFGS: 61 15:37:56 -16.445300 0.000047 BFGS: 62 15:37:57 -16.445300 0.000007 BFGS: 63 15:37:57 -16.445300 0.000001 BFGS: 64 15:37:57 -16.445300 0.000000 BFGS: 65 15:37:57 -16.445300 0.000000 BFGS: 66 15:37:57 -16.445300 0.000000 Minimization converged after 66 steps. Maximum force component: 6.470638465143341e-10 eV/Angstrom Maximum stress component: 3.014699653620687e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[9.55441808e-35 3.33333333e-01 2.50000000e-01] [8.44859952e-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] [7.37576787e-37 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([[4.969960220758072, 1.1707091100032526e-35, 0.0], [1.2859314029357154e-35, 8.608223613819447, 0.0], [0.0, 0.0, 5.955025898596518]]) forces = [[-3.06297447e-32 1.10303798e-10 0.00000000e+00] [ 6.12594894e-32 -1.10303798e-10 0.00000000e+00] [-3.06297447e-32 1.10303798e-10 1.46802723e-31] [ 3.06297447e-32 -1.10303798e-10 -1.46802723e-31] [ 6.12594894e-32 -6.47063847e-10 2.93605445e-31] [-6.12594894e-32 6.47063847e-10 -2.93605445e-31] [ 3.06297447e-32 -6.47063847e-10 1.46802723e-31] [-6.12594894e-32 6.47063847e-10 -1.46802723e-31]] stress = [-3.01469965e-11 -1.79994465e-11 1.50891170e-11 0.00000000e+00 0.00000000e+00 -3.56301046e-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.