element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 16:29:42 -60.429086 9.713241 BFGS: 1 16:29:42 -61.956034 9.679070 BFGS: 2 16:29:42 -63.446638 9.535450 BFGS: 3 16:29:42 -64.882639 9.409383 BFGS: 4 16:29:42 -66.249330 9.379276 BFGS: 5 16:29:42 -67.548520 9.222787 BFGS: 6 16:29:42 -68.790175 8.999123 BFGS: 7 16:29:42 -69.974445 8.661955 BFGS: 8 16:29:42 -71.101387 8.223445 BFGS: 9 16:29:42 -72.167863 7.677629 BFGS: 10 16:29:42 -73.162186 7.034313 BFGS: 11 16:29:42 -74.068499 6.254222 BFGS: 12 16:29:42 -74.871247 5.337848 BFGS: 13 16:29:42 -75.548896 4.264855 BFGS: 14 16:29:42 -76.078062 3.083953 BFGS: 15 16:29:42 -76.430018 1.697166 BFGS: 16 16:29:42 -76.553495 0.186440 BFGS: 17 16:29:42 -76.554559 0.228573 BFGS: 18 16:29:42 -76.561945 0.564590 BFGS: 19 16:29:42 -76.579286 1.761474 BFGS: 20 16:29:42 -76.644938 2.081207 BFGS: 21 16:29:42 -76.738630 2.203261 BFGS: 22 16:29:42 -76.854784 2.201717 BFGS: 23 16:29:42 -76.991772 2.236391 BFGS: 24 16:29:42 -77.151176 2.260663 BFGS: 25 16:29:42 -77.335246 2.306812 BFGS: 26 16:29:42 -77.547366 2.379080 BFGS: 27 16:29:42 -77.789453 2.451519 BFGS: 28 16:29:42 -78.064855 2.533816 BFGS: 29 16:29:42 -78.376937 2.631566 BFGS: 30 16:29:42 -78.730171 2.736814 BFGS: 31 16:29:42 -79.127567 2.855380 BFGS: 32 16:29:42 -79.574742 3.010731 BFGS: 33 16:29:42 -80.075485 3.151451 BFGS: 34 16:29:42 -80.638913 3.491184 BFGS: 35 16:29:42 -81.276617 3.828630 BFGS: 36 16:29:42 -81.994729 4.202280 BFGS: 37 16:29:42 -82.793196 4.602038 BFGS: 38 16:29:42 -83.651941 5.032579 BFGS: 39 16:29:42 -84.573136 5.488611 BFGS: 40 16:29:42 -85.560087 5.943861 BFGS: 41 16:29:42 -86.616926 6.428921 BFGS: 42 16:29:42 -87.746472 6.938858 BFGS: 43 16:29:42 -88.953430 7.476936 BFGS: 44 16:29:42 -90.242598 8.044605 BFGS: 45 16:29:42 -91.620047 8.655877 BFGS: 46 16:29:42 -93.089049 9.281722 BFGS: 47 16:29:42 -94.662785 9.993881 BFGS: 48 16:29:42 -96.338086 10.701297 BFGS: 49 16:29:42 -98.128879 11.430103 BFGS: 50 16:29:42 -100.036797 12.187950 BFGS: 51 16:29:42 -102.066573 12.981867 BFGS: 52 16:29:42 -104.222714 13.777523 BFGS: 53 16:29:42 -106.516014 14.694497 BFGS: 54 16:29:42 -108.928955 15.462509 BFGS: 55 16:29:42 -111.485958 16.274256 BFGS: 56 16:29:42 -114.156431 16.975398 BFGS: 57 16:29:42 -116.942722 17.598839 BFGS: 58 16:29:42 -119.818016 18.088321 BFGS: 59 16:29:42 -122.748726 18.376888 BFGS: 60 16:29:42 -125.688788 18.345688 BFGS: 61 16:29:42 -128.587033 17.922934 BFGS: 62 16:29:43 -131.372451 17.009417 BFGS: 63 16:29:43 -133.939211 15.383266 BFGS: 64 16:29:43 -136.166082 12.864015 BFGS: 65 16:29:43 -137.878382 9.133088 BFGS: 66 16:29:43 -138.878024 3.923469 BFGS: 67 16:29:43 -139.037641 0.811818 BFGS: 68 16:29:43 -139.050208 0.479493 BFGS: 69 16:29:43 -139.051743 0.271986 BFGS: 70 16:29:43 -139.052502 0.014531 BFGS: 71 16:29:43 -139.052505 0.006395 BFGS: 72 16:29:43 -139.052506 0.000002 BFGS: 73 16:29:43 -139.052506 0.000000 Minimization converged after 73 steps. Maximum force component: 5.765130038842766e-09 eV/Angstrom Maximum stress component: 5.428670493287558e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.75 0.75 0. ] [0.25 0.25 0. ] [0.25 0.75 0. ] [0.75 0.25 0. ] [0.25 0.25 0.5 ] [0.75 0.75 0.5 ] [0.75 0.25 0.5 ] [0.25 0.75 0.5 ]] cellpar = Cell([[4.226773272405234, -1.768559542852807e-36, 5.347347644152441e-32], [1.8890890230168907e-35, 4.226773272405248, -1.2272556844982939e-16], [4.0758453134321604e-32, -5.108605980111038e-17, 4.226773272414715]]) forces = [[-5.76513004e-09 -5.76513004e-09 1.67392196e-25] [ 5.76513004e-09 5.76513004e-09 -1.67392196e-25] [ 5.76513004e-09 -5.76513004e-09 1.67392196e-25] [-5.76513004e-09 5.76513004e-09 -1.67392196e-25] [-5.76513004e-09 -5.76513004e-09 1.67392196e-25] [ 5.76513004e-09 5.76513004e-09 -1.67392196e-25] [ 5.76513004e-09 -5.76513004e-09 1.67392196e-25] [-5.76513004e-09 5.76513004e-09 -1.67392196e-25]] stress = [ 4.20139997e-10 4.20139997e-10 5.42867049e-10 -1.65948236e-26 -1.72481516e-34 -6.38620486e-50] energy per atom = -17.381563217920267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI8_139_h, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.