element(s): ['Hg', 'S'] AFLOW prototype label: AB_hP6_152_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.3459', '2.2169171', '0.73325197', '0.47593163'] Parameter values for parameter set 1: ['3.9673', '2.4698409', '0.36852484', '0.24292645'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'S'] representative atom coordinates = [[0.73325197 0. 0.33333333] [0.47593163 0. 0.83333333]] spacegroup = 152 cell = [[4.3459, 0, 0], [-2.17295, 3.7636598023068, 0], [0, 0, 9.6345]] ========================================= Step Time Energy fmax BFGS: 0 15:56:06 -4.561297 2.7393 BFGS: 1 15:56:06 -4.958739 2.4716 BFGS: 2 15:56:06 -5.425994 2.1963 BFGS: 3 15:56:06 -5.866724 1.9792 BFGS: 4 15:56:06 -6.294599 1.8043 BFGS: 5 15:56:06 -6.715851 1.7973 BFGS: 6 15:56:07 -7.131296 2.0634 BFGS: 7 15:56:07 -7.538591 2.2699 BFGS: 8 15:56:07 -7.933748 2.4130 BFGS: 9 15:56:07 -8.312044 2.4915 BFGS: 10 15:56:07 -8.668598 2.5061 BFGS: 11 15:56:07 -8.998719 2.4593 BFGS: 12 15:56:07 -9.298120 2.3543 BFGS: 13 15:56:07 -9.563041 2.1949 BFGS: 14 15:56:07 -9.790319 1.9848 BFGS: 15 15:56:07 -9.977418 1.7266 BFGS: 16 15:56:07 -10.122460 1.4212 BFGS: 17 15:56:07 -10.224471 1.0657 BFGS: 18 15:56:07 -10.285996 0.6501 BFGS: 19 15:56:07 -10.311640 0.4505 BFGS: 20 15:56:07 -10.343819 0.3818 BFGS: 21 15:56:07 -10.385931 0.2263 BFGS: 22 15:56:07 -10.421754 0.1253 BFGS: 23 15:56:07 -10.431668 0.0356 BFGS: 24 15:56:07 -10.432101 0.0287 BFGS: 25 15:56:07 -10.432208 0.0403 BFGS: 26 15:56:07 -10.432351 0.0465 BFGS: 27 15:56:07 -10.432627 0.0450 BFGS: 28 15:56:07 -10.432874 0.0281 BFGS: 29 15:56:07 -10.432980 0.0127 BFGS: 30 15:56:07 -10.432999 0.0191 BFGS: 31 15:56:07 -10.433006 0.0209 BFGS: 32 15:56:07 -10.433022 0.0226 BFGS: 33 15:56:07 -10.433059 0.0243 BFGS: 34 15:56:07 -10.433141 0.0246 BFGS: 35 15:56:07 -10.433276 0.0198 BFGS: 36 15:56:07 -10.433399 0.0094 BFGS: 37 15:56:07 -10.433449 0.0035 BFGS: 38 15:56:07 -10.433457 0.0005 BFGS: 39 15:56:07 -10.433458 0.0001 BFGS: 40 15:56:07 -10.433458 0.0000 BFGS: 41 15:56:07 -10.433458 0.0000 BFGS: 42 15:56:07 -10.433458 0.0000 BFGS: 43 15:56:07 -10.433458 0.0000 Minimization converged after 43 steps. Maximum force component: 7.047612837355708e-10 eV/Angstrom Maximum stress component: 3.2303364478841535e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'S', 'S', 'S'] basis = [[0.66666667 0. 0.33333333] [1. 0.66666667 0.66666666] [0.33333333 0.33333333 1. ] [0.66666667 0. 0.83333333] [0. 0.66666667 0.16666666] [0.33333333 0.33333333 0.5 ]] cellpar = Cell([[3.9354858500376313, 1.9745239291276273e-17, -6.69748724901364e-38], [-1.9677429250188156, 3.4082307223667825, 7.798709466046566e-37], [-1.4440637822132799e-37, 3.966923777818643e-36, 9.63993222139129]]) forces = [[-7.04761284e-10 -3.53594975e-27 1.19937662e-47] [ 3.52380642e-10 -6.10341175e-10 1.58428451e-31] [ 3.52380642e-10 6.10341175e-10 -3.16856902e-31] [-2.05491947e-10 -1.03100045e-27 -1.18821338e-31] [ 1.02745974e-10 -1.77961247e-10 -4.07210712e-47] [ 1.02745974e-10 1.77961247e-10 3.72239688e-47]] stress = [-2.21847973e-11 -2.21847973e-11 -3.23033645e-11 -2.60423634e-46 -9.67085280e-47 -1.83603621e-27] energy per atom = -1.7389096056408075 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'S'] representative atom coordinates = [[0.36852484 0. 0.33333333] [0.24292645 0. 0.83333333]] spacegroup = 152 cell = [[3.9673, 0, 0], [-1.98365, 3.435782584434, 0], [0, 0, 9.7986]] ========================================= Step Time Energy fmax BFGS: 0 15:56:08 -9.819328 0.7613 BFGS: 1 15:56:08 -9.857951 0.7541 BFGS: 2 15:56:08 -10.017231 0.6946 BFGS: 3 15:56:08 -10.144974 0.6042 BFGS: 4 15:56:08 -10.239108 0.4943 BFGS: 5 15:56:08 -10.301637 0.3954 BFGS: 6 15:56:08 -10.339784 0.5358 BFGS: 7 15:56:08 -10.367005 0.5817 BFGS: 8 15:56:08 -10.394374 0.5008 BFGS: 9 15:56:08 -10.422354 0.2288 BFGS: 10 15:56:08 -10.432538 0.0393 BFGS: 11 15:56:08 -10.433079 0.0253 BFGS: 12 15:56:08 -10.433113 0.0230 BFGS: 13 15:56:08 -10.433311 0.0108 BFGS: 14 15:56:08 -10.433365 0.0054 BFGS: 15 15:56:08 -10.433380 0.0055 BFGS: 16 15:56:08 -10.433381 0.0056 BFGS: 17 15:56:08 -10.433383 0.0057 BFGS: 18 15:56:08 -10.433387 0.0057 BFGS: 19 15:56:08 -10.433397 0.0053 BFGS: 20 15:56:08 -10.433416 0.0050 BFGS: 21 15:56:08 -10.433439 0.0045 BFGS: 22 15:56:08 -10.433454 0.0022 BFGS: 23 15:56:08 -10.433457 0.0004 BFGS: 24 15:56:08 -10.433458 0.0001 BFGS: 25 15:56:08 -10.433458 0.0000 BFGS: 26 15:56:08 -10.433458 0.0000 BFGS: 27 15:56:08 -10.433458 0.0000 Minimization converged after 27 steps. Maximum force component: 5.309763452344156e-09 eV/Angstrom Maximum stress component: 4.985884817141456e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'S', 'S', 'S'] basis = [[3.33333333e-01 1.11886303e-32 3.33333330e-01] [1.00000000e+00 3.33333333e-01 6.66666663e-01] [6.66666667e-01 6.66666667e-01 9.99999997e-01] [3.33333333e-01 4.46416319e-33 8.33333330e-01] [1.00000000e+00 3.33333333e-01 1.66666663e-01] [6.66666667e-01 6.66666667e-01 4.99999997e-01]] cellpar = Cell([[3.935485848366816, 3.302929640277046e-18, 3.754125067598407e-40], [-1.967742924183408, 3.408230720919815, -7.320257301157673e-39], [9.235501752144417e-40, -6.188024672588464e-38, 9.639932229671677]]) forces = [[-1.35575093e-09 -1.13783916e-27 -1.29327324e-49] [ 6.77875464e-10 -1.17411475e-09 -1.58428451e-31] [ 6.77875464e-10 1.17411475e-09 -2.39245677e-48] [ 5.30976345e-09 4.45634567e-27 5.06507121e-49] [-2.65488173e-09 4.59839004e-09 -9.87650221e-48] [-2.65488173e-09 -4.59839004e-09 9.36999509e-48]] stress = [-4.98588482e-11 -4.98588482e-11 4.94394313e-11 -5.12162463e-48 -1.69909400e-48 -2.70738029e-27] energy per atom = -1.7389096056408089 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.