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: SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_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 15:37:59 -13.813106 1.239427 BFGS: 1 15:37:59 -13.874897 1.169259 BFGS: 2 15:37:59 -14.025798 0.969953 BFGS: 3 15:37:59 -14.145229 0.772079 BFGS: 4 15:37:59 -14.235736 0.577750 BFGS: 5 15:37:59 -14.299086 0.387442 BFGS: 6 15:37:59 -14.336499 0.201241 BFGS: 7 15:37:59 -14.348970 0.047456 BFGS: 8 15:37:59 -14.349176 0.047400 BFGS: 9 15:37:59 -14.352535 0.064464 BFGS: 10 15:37:59 -14.356283 0.110413 BFGS: 11 15:37:59 -14.361356 0.150793 BFGS: 12 15:38:00 -14.364565 0.132742 BFGS: 13 15:38:00 -14.365517 0.096757 BFGS: 14 15:38:00 -14.365886 0.079094 BFGS: 15 15:38:00 -14.366945 0.077209 BFGS: 16 15:38:00 -14.368437 0.074238 BFGS: 17 15:38:00 -14.369910 0.048088 BFGS: 18 15:38:00 -14.370455 0.026049 BFGS: 19 15:38:00 -14.370545 0.013871 BFGS: 20 15:38:00 -14.370562 0.014553 BFGS: 21 15:38:00 -14.370595 0.013960 BFGS: 22 15:38:00 -14.370659 0.010918 BFGS: 23 15:38:00 -14.370747 0.012047 BFGS: 24 15:38:00 -14.370812 0.008391 BFGS: 25 15:38:00 -14.370832 0.006120 BFGS: 26 15:38:00 -14.370835 0.005128 BFGS: 27 15:38:00 -14.370836 0.004459 BFGS: 28 15:38:00 -14.370840 0.003733 BFGS: 29 15:38:00 -14.370845 0.004242 BFGS: 30 15:38:00 -14.370850 0.002900 BFGS: 31 15:38:00 -14.370852 0.000908 BFGS: 32 15:38:00 -14.370852 0.000133 BFGS: 33 15:38:00 -14.370852 0.000010 BFGS: 34 15:38:00 -14.370852 0.000001 BFGS: 35 15:38:00 -14.370852 0.000000 BFGS: 36 15:38:00 -14.370852 0.000000 Minimization converged after 36 steps. Maximum force component: 2.2161492684642852e-10 eV/Angstrom Maximum stress component: 1.9101234301659288e-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] [1.09628624e-39 7.50000000e-01 2.50000000e-01] [1.96900954e-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([[6.350841423293366, 1.2781763888718151e-36, 0.0], [2.5535064494735904e-36, 6.350841423060446, 0.0], [0.0, 0.0, 6.350841423139372]]) forces = [[ 7.34038581e-47 1.82563182e-10 0.00000000e+00] [-7.34038581e-47 -1.82563182e-10 0.00000000e+00] [ 7.34038581e-47 1.82563182e-10 3.91400821e-32] [-7.34038581e-47 -1.82563182e-10 -3.91400821e-32] [-8.91055385e-47 -2.21614927e-10 0.00000000e+00] [ 8.91055385e-47 2.21614927e-10 0.00000000e+00] [-8.91055385e-47 -2.21614927e-10 3.91400821e-32] [ 8.91055385e-47 2.21614927e-10 -3.91400821e-32]] stress = [ 1.91012343e-11 -4.88932757e-12 3.23997199e-12 0.00000000e+00 0.00000000e+00 -7.64008043e-35] energy per atom = -1.7963565535509538 =============================================== ==== 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 15:38:02 -12.462404 3.044867 BFGS: 1 15:38:02 -12.749481 2.647143 BFGS: 2 15:38:02 -13.015995 2.221713 BFGS: 3 15:38:02 -13.223786 1.829846 BFGS: 4 15:38:02 -13.381742 1.472588 BFGS: 5 15:38:02 -13.498872 1.150842 BFGS: 6 15:38:02 -13.584260 0.865091 BFGS: 7 15:38:02 -13.646868 0.615135 BFGS: 8 15:38:02 -13.695149 0.604194 BFGS: 9 15:38:02 -13.736370 0.738669 BFGS: 10 15:38:02 -13.775803 0.832750 BFGS: 11 15:38:02 -13.816460 0.888185 BFGS: 12 15:38:02 -13.859595 0.906219 BFGS: 13 15:38:02 -13.905381 0.885851 BFGS: 14 15:38:02 -13.953336 0.821299 BFGS: 15 15:38:02 -14.002480 0.694182 BFGS: 16 15:38:02 -14.040591 0.515739 BFGS: 17 15:38:02 -14.069824 0.529446 BFGS: 18 15:38:02 -14.092585 0.496597 BFGS: 19 15:38:02 -14.110871 0.383843 BFGS: 20 15:38:02 -14.126158 0.300796 BFGS: 21 15:38:02 -14.152201 0.221271 BFGS: 22 15:38:02 -14.180363 0.173401 BFGS: 23 15:38:02 -14.199517 0.182111 BFGS: 24 15:38:02 -14.207141 0.151371 BFGS: 25 15:38:02 -14.208766 0.132375 BFGS: 26 15:38:02 -14.210016 0.145582 BFGS: 27 15:38:02 -14.213053 0.182919 BFGS: 28 15:38:02 -14.219518 0.222710 BFGS: 29 15:38:02 -14.226037 0.262455 BFGS: 30 15:38:02 -14.232789 0.302661 BFGS: 31 15:38:02 -14.240856 0.335058 BFGS: 32 15:38:02 -14.250449 0.359925 BFGS: 33 15:38:02 -14.261469 0.377358 BFGS: 34 15:38:02 -14.273899 0.383881 BFGS: 35 15:38:02 -14.287935 0.371522 BFGS: 36 15:38:02 -14.303947 0.325353 BFGS: 37 15:38:02 -14.317691 0.248724 BFGS: 38 15:38:02 -14.327520 0.164564 BFGS: 39 15:38:02 -14.332465 0.068179 BFGS: 40 15:38:02 -14.333270 0.038074 BFGS: 41 15:38:02 -14.333459 0.012260 BFGS: 42 15:38:02 -14.333531 0.012405 BFGS: 43 15:38:02 -14.333599 0.007362 BFGS: 44 15:38:02 -14.333615 0.002518 BFGS: 45 15:38:02 -14.333616 0.001031 BFGS: 46 15:38:02 -14.333616 0.000827 BFGS: 47 15:38:02 -14.333616 0.000762 BFGS: 48 15:38:02 -14.333617 0.000632 BFGS: 49 15:38:02 -14.333617 0.000556 BFGS: 50 15:38:02 -14.333617 0.000799 BFGS: 51 15:38:02 -14.333618 0.000897 BFGS: 52 15:38:02 -14.333619 0.000633 BFGS: 53 15:38:02 -14.333619 0.000199 BFGS: 54 15:38:02 -14.333620 0.000036 BFGS: 55 15:38:02 -14.333620 0.000002 BFGS: 56 15:38:02 -14.333620 0.000000 BFGS: 57 15:38:02 -14.333620 0.000000 Minimization converged after 57 steps. Maximum force component: 1.9755132865733037e-09 eV/Angstrom Maximum stress component: 2.678900467374654e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[3.00924258e-36 2.17948327e-01 2.50000000e-01] [1.13188405e-36 7.82051673e-01 7.50000000e-01] [5.00000000e-01 7.17948327e-01 2.50000000e-01] [5.00000000e-01 2.82051673e-01 7.50000000e-01] [1.46569452e-37 7.04975609e-01 2.50000000e-01] [1.84883221e-36 2.95024391e-01 7.50000000e-01] [5.00000000e-01 2.04975609e-01 2.50000000e-01] [5.00000000e-01 7.95024391e-01 7.50000000e-01]] cellpar = Cell([[6.345918141903611, 2.2489258601841285e-36, 0.0], [-2.9365529032193994e-36, 6.383925268476882, 0.0], [0.0, 0.0, 6.235431207740342]]) forces = [[ 9.08719797e-46 -1.97551329e-09 0.00000000e+00] [-9.08719797e-46 1.97551329e-09 0.00000000e+00] [ 9.08719797e-46 -1.97551329e-09 0.00000000e+00] [-9.08719797e-46 1.97551329e-09 0.00000000e+00] [ 8.94597857e-46 -1.94481287e-09 0.00000000e+00] [-8.94597857e-46 1.94481287e-09 0.00000000e+00] [ 8.94597857e-46 -1.94481287e-09 -9.60720294e-33] [-8.94597857e-46 1.94481287e-09 9.60720294e-33]] stress = [-1.67823517e-10 1.43666839e-10 -2.67890047e-10 0.00000000e+00 0.00000000e+00 -1.52127667e-34] energy per atom = -1.7917024384859515 =============================================== 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. Successfully added property instance for parameter set 1