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 11:27:31 -4.561297 2.739340 BFGS: 1 11:27:31 -4.958739 2.471597 BFGS: 2 11:27:31 -5.425994 2.196286 BFGS: 3 11:27:31 -5.866724 1.979187 BFGS: 4 11:27:31 -6.294599 1.804323 BFGS: 5 11:27:31 -6.715851 1.797303 BFGS: 6 11:27:31 -7.131296 2.063370 BFGS: 7 11:27:31 -7.538591 2.269923 BFGS: 8 11:27:31 -7.933748 2.413044 BFGS: 9 11:27:31 -8.312044 2.491486 BFGS: 10 11:27:31 -8.668598 2.506099 BFGS: 11 11:27:31 -8.998719 2.459253 BFGS: 12 11:27:31 -9.298120 2.354281 BFGS: 13 11:27:31 -9.563041 2.194928 BFGS: 14 11:27:31 -9.790319 1.984782 BFGS: 15 11:27:31 -9.977418 1.726596 BFGS: 16 11:27:31 -10.122460 1.421180 BFGS: 17 11:27:31 -10.224471 1.065744 BFGS: 18 11:27:31 -10.285996 0.650087 BFGS: 19 11:27:31 -10.311640 0.450475 BFGS: 20 11:27:31 -10.343819 0.381755 BFGS: 21 11:27:31 -10.385931 0.226271 BFGS: 22 11:27:31 -10.421754 0.125288 BFGS: 23 11:27:31 -10.431668 0.035577 BFGS: 24 11:27:31 -10.432101 0.028717 BFGS: 25 11:27:31 -10.432208 0.040264 BFGS: 26 11:27:31 -10.432351 0.046472 BFGS: 27 11:27:31 -10.432627 0.044977 BFGS: 28 11:27:31 -10.432874 0.028145 BFGS: 29 11:27:31 -10.432980 0.012694 BFGS: 30 11:27:31 -10.432999 0.019136 BFGS: 31 11:27:31 -10.433006 0.020851 BFGS: 32 11:27:31 -10.433022 0.022587 BFGS: 33 11:27:31 -10.433059 0.024282 BFGS: 34 11:27:31 -10.433141 0.024566 BFGS: 35 11:27:31 -10.433276 0.019845 BFGS: 36 11:27:31 -10.433399 0.009361 BFGS: 37 11:27:31 -10.433449 0.003466 BFGS: 38 11:27:31 -10.433457 0.000539 BFGS: 39 11:27:31 -10.433458 0.000053 BFGS: 40 11:27:31 -10.433458 0.000006 BFGS: 41 11:27:31 -10.433458 0.000001 BFGS: 42 11:27:31 -10.433458 0.000000 BFGS: 43 11:27:31 -10.433458 0.000000 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 11:27:33 -9.819328 0.761341 BFGS: 1 11:27:33 -9.857951 0.754143 BFGS: 2 11:27:33 -10.017231 0.694586 BFGS: 3 11:27:33 -10.144974 0.604243 BFGS: 4 11:27:33 -10.239108 0.494319 BFGS: 5 11:27:33 -10.301637 0.395418 BFGS: 6 11:27:33 -10.339784 0.535778 BFGS: 7 11:27:33 -10.367005 0.581689 BFGS: 8 11:27:33 -10.394374 0.500761 BFGS: 9 11:27:33 -10.422354 0.228774 BFGS: 10 11:27:33 -10.432538 0.039275 BFGS: 11 11:27:33 -10.433079 0.025333 BFGS: 12 11:27:33 -10.433113 0.023026 BFGS: 13 11:27:33 -10.433311 0.010803 BFGS: 14 11:27:33 -10.433365 0.005356 BFGS: 15 11:27:33 -10.433380 0.005514 BFGS: 16 11:27:33 -10.433381 0.005615 BFGS: 17 11:27:33 -10.433383 0.005678 BFGS: 18 11:27:33 -10.433387 0.005657 BFGS: 19 11:27:33 -10.433397 0.005319 BFGS: 20 11:27:33 -10.433416 0.004983 BFGS: 21 11:27:33 -10.433439 0.004508 BFGS: 22 11:27:33 -10.433454 0.002191 BFGS: 23 11:27:34 -10.433457 0.000411 BFGS: 24 11:27:34 -10.433458 0.000064 BFGS: 25 11:27:34 -10.433458 0.000005 BFGS: 26 11:27:34 -10.433458 0.000000 BFGS: 27 11:27:34 -10.433458 0.000000 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.