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 16:52:32 -89.728115 3.7490 BFGS: 1 16:52:32 -91.305820 3.6442 BFGS: 2 16:52:32 -92.350462 3.4155 BFGS: 3 16:52:33 -92.890738 3.1971 BFGS: 4 16:52:33 -93.315502 3.0682 BFGS: 5 16:52:33 -93.740993 2.9865 BFGS: 6 16:52:33 -94.174664 2.9296 BFGS: 7 16:52:33 -94.613339 2.8990 BFGS: 8 16:52:33 -95.054206 2.8730 BFGS: 9 16:52:33 -95.495002 2.8464 BFGS: 10 16:52:33 -95.934195 2.8197 BFGS: 11 16:52:33 -96.370860 2.7964 BFGS: 12 16:52:33 -96.804652 2.7841 BFGS: 13 16:52:33 -97.234992 2.8128 BFGS: 14 16:52:33 -97.661828 2.8346 BFGS: 15 16:52:33 -98.085258 2.8515 BFGS: 16 16:52:33 -98.505412 2.8649 BFGS: 17 16:52:33 -98.922491 2.8755 BFGS: 18 16:52:33 -99.336781 2.8854 BFGS: 19 16:52:33 -99.748905 2.8922 BFGS: 20 16:52:33 -100.158478 2.8977 BFGS: 21 16:52:33 -100.565947 2.9023 BFGS: 22 16:52:33 -100.971309 2.9053 BFGS: 23 16:52:33 -101.374661 2.9070 BFGS: 24 16:52:34 -101.776114 2.9074 BFGS: 25 16:52:34 -102.175790 2.9066 BFGS: 26 16:52:34 -102.573733 2.9047 BFGS: 27 16:52:34 -102.969953 2.9017 BFGS: 28 16:52:34 -103.364654 2.8979 BFGS: 29 16:52:34 -103.757658 2.8926 BFGS: 30 16:52:34 -104.148994 2.8860 BFGS: 31 16:52:34 -104.538638 2.8779 BFGS: 32 16:52:34 -104.926609 2.8686 BFGS: 33 16:52:34 -105.313780 2.8656 BFGS: 34 16:52:34 -105.698871 2.8534 BFGS: 35 16:52:34 -106.081921 2.8396 BFGS: 36 16:52:34 -106.462791 2.8240 BFGS: 37 16:52:34 -106.841367 2.8067 BFGS: 38 16:52:34 -107.217430 2.7877 BFGS: 39 16:52:34 -107.590774 2.7666 BFGS: 40 16:52:34 -107.961167 2.7433 BFGS: 41 16:52:34 -108.328353 2.7178 BFGS: 42 16:52:34 -108.692050 2.6899 BFGS: 43 16:52:34 -109.052110 2.6617 BFGS: 44 16:52:34 -109.408041 2.6282 BFGS: 45 16:52:34 -109.759615 2.5922 BFGS: 46 16:52:34 -110.106244 2.5536 BFGS: 47 16:52:34 -110.447591 2.5118 BFGS: 48 16:52:34 -110.783233 2.4668 BFGS: 49 16:52:34 -111.112700 2.4183 BFGS: 50 16:52:34 -111.435497 2.3661 BFGS: 51 16:52:34 -111.751236 2.3103 BFGS: 52 16:52:34 -112.059223 2.2506 BFGS: 53 16:52:34 -112.358901 2.1866 BFGS: 54 16:52:34 -112.649687 2.1182 BFGS: 55 16:52:34 -112.931103 2.0457 BFGS: 56 16:52:34 -113.202189 1.9681 BFGS: 57 16:52:34 -113.462316 1.8852 BFGS: 58 16:52:34 -113.710716 1.7966 BFGS: 59 16:52:34 -113.946839 1.7028 BFGS: 60 16:52:34 -114.169714 1.6029 BFGS: 61 16:52:34 -114.378245 1.4967 BFGS: 62 16:52:34 -114.571495 1.3833 BFGS: 63 16:52:34 -114.748393 1.2618 BFGS: 64 16:52:34 -114.907748 1.1307 BFGS: 65 16:52:35 -115.048182 0.9917 BFGS: 66 16:52:35 -115.168092 0.8411 BFGS: 67 16:52:35 -115.265614 0.6764 BFGS: 68 16:52:35 -115.338651 0.4931 BFGS: 69 16:52:35 -115.383002 0.2882 BFGS: 70 16:52:35 -115.397367 0.2179 BFGS: 71 16:52:35 -115.400732 0.2048 BFGS: 72 16:52:35 -115.413615 0.1724 BFGS: 73 16:52:35 -115.415488 0.1660 BFGS: 74 16:52:35 -115.418111 0.1492 BFGS: 75 16:52:36 -115.419551 0.1503 BFGS: 76 16:52:36 -115.420519 0.1367 BFGS: 77 16:52:36 -115.421510 0.1178 BFGS: 78 16:52:36 -115.423365 0.1279 BFGS: 79 16:52:36 -115.426283 0.1605 BFGS: 80 16:52:36 -115.429897 0.1560 BFGS: 81 16:52:36 -115.432392 0.0995 BFGS: 82 16:52:36 -115.433104 0.0488 BFGS: 83 16:52:36 -115.433313 0.0203 BFGS: 84 16:52:37 -115.433409 0.0084 BFGS: 85 16:52:37 -115.433440 0.0030 BFGS: 86 16:52:37 -115.433444 0.0008 BFGS: 87 16:52:37 -115.433444 0.0001 BFGS: 88 16:52:37 -115.433444 0.0000 BFGS: 89 16:52:37 -115.433444 0.0000 BFGS: 90 16:52:37 -115.433444 0.0000 BFGS: 91 16:52:37 -115.433444 0.0000 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