element(s): ['Ca', 'Si'] AFLOW prototype label: A5B3_tI32_140_cl_ah Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6355', '1.9327222', '0.6125827', '0.82061071', '0.14040485'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.82061071 0.32061071 0.14040485] [0. 0. 0.25 ] [0.6125827 0.1125827 0. ]] spacegroup = 140 cell = [[7.6355, 0, 0], [0, 7.6355, 0], [0, 0, 14.7573]] ========================================= Step Time Energy fmax BFGS: 0 12:09:28 -89.728115 3.749035 BFGS: 1 12:09:28 -91.305820 3.644158 BFGS: 2 12:09:29 -92.350462 3.415501 BFGS: 3 12:09:30 -92.890738 3.197110 BFGS: 4 12:09:30 -93.315502 3.068184 BFGS: 5 12:09:31 -93.740993 2.986469 BFGS: 6 12:09:31 -94.174664 2.929642 BFGS: 7 12:09:32 -94.613339 2.899006 BFGS: 8 12:09:32 -95.054206 2.872970 BFGS: 9 12:09:33 -95.495002 2.846399 BFGS: 10 12:09:34 -95.934195 2.819689 BFGS: 11 12:09:34 -96.370860 2.796427 BFGS: 12 12:09:35 -96.804652 2.784148 BFGS: 13 12:09:35 -97.234992 2.812792 BFGS: 14 12:09:36 -97.661828 2.834624 BFGS: 15 12:09:37 -98.085258 2.851546 BFGS: 16 12:09:37 -98.505412 2.864901 BFGS: 17 12:09:38 -98.922491 2.875490 BFGS: 18 12:09:39 -99.336781 2.885440 BFGS: 19 12:09:39 -99.748905 2.892180 BFGS: 20 12:09:40 -100.158478 2.897733 BFGS: 21 12:09:40 -100.565947 2.902252 BFGS: 22 12:09:41 -100.971309 2.905264 BFGS: 23 12:09:42 -101.374661 2.906974 BFGS: 24 12:09:42 -101.776114 2.907404 BFGS: 25 12:09:43 -102.175790 2.906614 BFGS: 26 12:09:44 -102.573733 2.904730 BFGS: 27 12:09:44 -102.969953 2.901705 BFGS: 28 12:09:45 -103.364654 2.897904 BFGS: 29 12:09:45 -103.757658 2.892604 BFGS: 30 12:09:46 -104.148994 2.885951 BFGS: 31 12:09:47 -104.538638 2.877927 BFGS: 32 12:09:47 -104.926609 2.868617 BFGS: 33 12:09:48 -105.313780 2.865627 BFGS: 34 12:09:48 -105.698871 2.853409 BFGS: 35 12:09:49 -106.081921 2.839573 BFGS: 36 12:09:49 -106.462791 2.824036 BFGS: 37 12:09:50 -106.841367 2.806706 BFGS: 38 12:09:51 -107.217430 2.787657 BFGS: 39 12:09:51 -107.590774 2.766555 BFGS: 40 12:09:52 -107.961167 2.743300 BFGS: 41 12:09:53 -108.328353 2.717780 BFGS: 42 12:09:53 -108.692050 2.689873 BFGS: 43 12:09:54 -109.052110 2.661672 BFGS: 44 12:09:55 -109.408041 2.628249 BFGS: 45 12:09:55 -109.759615 2.592188 BFGS: 46 12:09:56 -110.106244 2.553579 BFGS: 47 12:09:56 -110.447591 2.511847 BFGS: 48 12:09:57 -110.783233 2.466793 BFGS: 49 12:09:58 -111.112700 2.418261 BFGS: 50 12:09:58 -111.435497 2.366081 BFGS: 51 12:09:59 -111.751236 2.310261 BFGS: 52 12:09:59 -112.059223 2.250612 BFGS: 53 12:10:00 -112.358901 2.186641 BFGS: 54 12:10:00 -112.649687 2.118166 BFGS: 55 12:10:01 -112.931103 2.045687 BFGS: 56 12:10:02 -113.202189 1.968090 BFGS: 57 12:10:02 -113.462316 1.885153 BFGS: 58 12:10:03 -113.710716 1.796636 BFGS: 59 12:10:04 -113.946839 1.702803 BFGS: 60 12:10:04 -114.169714 1.602889 BFGS: 61 12:10:05 -114.378245 1.496739 BFGS: 62 12:10:06 -114.571495 1.383270 BFGS: 63 12:10:07 -114.748393 1.261809 BFGS: 64 12:10:07 -114.907748 1.130709 BFGS: 65 12:10:08 -115.048182 0.991699 BFGS: 66 12:10:09 -115.168092 0.841094 BFGS: 67 12:10:10 -115.265614 0.676419 BFGS: 68 12:10:11 -115.338651 0.493119 BFGS: 69 12:10:12 -115.383002 0.288209 BFGS: 70 12:10:13 -115.397367 0.217859 BFGS: 71 12:10:14 -115.400732 0.204829 BFGS: 72 12:10:15 -115.413615 0.172351 BFGS: 73 12:10:16 -115.415488 0.166014 BFGS: 74 12:10:16 -115.418111 0.149169 BFGS: 75 12:10:17 -115.419551 0.150329 BFGS: 76 12:10:18 -115.420519 0.136696 BFGS: 77 12:10:18 -115.421510 0.117830 BFGS: 78 12:10:19 -115.423365 0.127947 BFGS: 79 12:10:20 -115.426283 0.160528 BFGS: 80 12:10:20 -115.429897 0.156041 BFGS: 81 12:10:21 -115.432392 0.099491 BFGS: 82 12:10:22 -115.433104 0.048821 BFGS: 83 12:10:23 -115.433313 0.020283 BFGS: 84 12:10:23 -115.433409 0.008383 BFGS: 85 12:10:24 -115.433440 0.002981 BFGS: 86 12:10:25 -115.433444 0.000827 BFGS: 87 12:10:26 -115.433444 0.000076 BFGS: 88 12:10:27 -115.433444 0.000004 BFGS: 89 12:10:27 -115.433444 0.000000 BFGS: 90 12:10:28 -115.433444 0.000000 BFGS: 91 12:10:29 -115.433444 0.000000 Minimization converged after 91 steps. Maximum force component: 2.38532481557085e-09 eV/Angstrom Maximum stress component: 6.691266187044377e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00109749e-48 1.80341691e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.00296101e-34] [8.30912783e-01 3.30912783e-01 1.50167658e-01] [1.69087217e-01 6.69087217e-01 1.50167658e-01] [6.69087217e-01 8.30912783e-01 1.50167658e-01] [3.30912783e-01 1.69087217e-01 1.50167658e-01] [1.69087217e-01 3.30912783e-01 3.49832342e-01] [8.30912783e-01 6.69087217e-01 3.49832342e-01] [3.30912783e-01 8.30912783e-01 3.49832342e-01] [6.69087217e-01 1.69087217e-01 3.49832342e-01] [3.30912783e-01 8.30912783e-01 6.50167658e-01] [6.69087217e-01 1.69087217e-01 6.50167658e-01] [1.69087217e-01 3.30912783e-01 6.50167658e-01] [8.30912783e-01 6.69087217e-01 6.50167658e-01] [6.69087217e-01 8.30912783e-01 8.49832342e-01] [3.30912783e-01 1.69087217e-01 8.49832342e-01] [8.30912783e-01 3.30912783e-01 8.49832342e-01] [1.69087217e-01 6.69087217e-01 8.49832342e-01] [2.90404732e-34 9.01708453e-34 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.14993606e-01 1.14993606e-01 2.33432034e-34] [3.85006394e-01 8.85006394e-01 4.20177661e-33] [8.85006394e-01 6.14993606e-01 0.00000000e+00] [1.14993606e-01 3.85006394e-01 0.00000000e+00] [3.85006394e-01 1.14993606e-01 5.00000000e-01] [6.14993606e-01 8.85006394e-01 5.00000000e-01] [1.14993606e-01 6.14993606e-01 5.00000000e-01] [8.85006394e-01 3.85006394e-01 5.00000000e-01]] cellpar = Cell([[6.834776589543032, 1.1740662969255077e-35, 6.229004458008147e-32], [1.888832243082805e-36, 6.8347765895430355, 2.926109228419458e-17], [5.805800107765973e-33, 5.709343048115116e-17, 13.200792804908536]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.81079572e-10 -9.81079572e-10 1.14342831e-09] [ 9.81079572e-10 9.81079572e-10 1.14342831e-09] [ 9.81079572e-10 -9.81079572e-10 1.14342831e-09] [-9.81079572e-10 9.81079572e-10 1.14342831e-09] [ 9.81079572e-10 -9.81079572e-10 -1.14342831e-09] [-9.81079572e-10 9.81079572e-10 -1.14342831e-09] [-9.81079572e-10 -9.81079572e-10 -1.14342831e-09] [ 9.81079572e-10 9.81079572e-10 -1.14342831e-09] [-9.81079572e-10 -9.81079572e-10 1.14342831e-09] [ 9.81079572e-10 9.81079572e-10 1.14342831e-09] [ 9.81079572e-10 -9.81079572e-10 1.14342831e-09] [-9.81079572e-10 9.81079572e-10 1.14342831e-09] [ 9.81079572e-10 -9.81079572e-10 -1.14342831e-09] [-9.81079572e-10 9.81079572e-10 -1.14342831e-09] [-9.81079572e-10 -9.81079572e-10 -1.14342831e-09] [ 9.81079572e-10 9.81079572e-10 -1.14342831e-09] [-7.15620114e-65 -7.03730863e-49 -1.62712334e-31] [-7.15620114e-65 -7.03730863e-49 -1.62712334e-31] [-1.68490251e-31 -7.03730863e-49 -1.62712334e-31] [-1.68490251e-31 -2.63899074e-49 -6.10171252e-32] [ 2.38532482e-09 2.38532482e-09 1.02120689e-26] [-2.38532482e-09 -2.38532482e-09 -1.02120689e-26] [-2.38532482e-09 2.38532482e-09 1.02120689e-26] [ 2.38532482e-09 -2.38532482e-09 -1.02120689e-26] [-2.38532482e-09 2.38532482e-09 1.02120689e-26] [ 2.38532482e-09 -2.38532482e-09 -1.02120689e-26] [ 2.38532482e-09 2.38532482e-09 1.02120689e-26] [-2.38532482e-09 -2.38532482e-09 -1.02120689e-26]] stress = [-6.69126619e-11 -6.69126619e-11 2.61339607e-11 1.07903901e-27 -1.50275716e-33 1.43954314e-49] energy per atom = -3.6072951206940305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0