element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A2BC4_mP14_11_2e_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1131', '0.53544868', '0.78888248', '101.1618', '0.87112371', '0.84730624', '0.88750945', '0.34501078', '0.42808559', '0.73183642', '0.69257092', '0.058315623', '0.69669848', '0.54402602', '0.074478595', '0.64303463', '0.07112235', '0.14159998'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.15269376 0.25 0.87112371] [0.65498922 0.25 0.88750945] [0.26816358 0.25 0.42808559] [0.94168438 0.25 0.69257092] [0.45597398 0.25 0.69669848] [0.35696537 0.25 0.07447859] [0.85840002 0.25 0.07112235]] spacegroup = 11 cell = [[5.6114, 0, 0], [0, 3.8087, 0], [1.3769559595397, 0, 6.9785517047227]] ========================================= Step Time Energy fmax BFGS: 0 16:03:50 -144.365152 11.5233 BFGS: 1 16:03:50 -147.572210 9.9134 BFGS: 2 16:03:50 -150.015010 9.3094 BFGS: 3 16:03:50 -151.898078 8.9625 BFGS: 4 16:03:51 -153.519778 8.5036 BFGS: 5 16:03:51 -155.023972 7.9718 BFGS: 6 16:03:52 -156.472656 7.4679 BFGS: 7 16:03:52 -157.826976 7.2272 BFGS: 8 16:03:52 -159.071959 7.0421 BFGS: 9 16:03:52 -160.249222 6.9244 BFGS: 10 16:03:52 -161.358107 6.7952 BFGS: 11 16:03:53 -162.431130 6.7013 BFGS: 12 16:03:53 -163.485929 6.6187 BFGS: 13 16:03:53 -164.529194 6.5378 BFGS: 14 16:03:53 -165.569235 6.4510 BFGS: 15 16:03:53 -166.605642 6.3517 BFGS: 16 16:03:53 -167.636052 6.2474 BFGS: 17 16:03:53 -168.650974 6.1106 BFGS: 18 16:03:54 -169.645025 5.9578 BFGS: 19 16:03:54 -170.608163 5.7700 BFGS: 20 16:03:54 -171.538460 5.5595 BFGS: 21 16:03:54 -172.434311 5.3163 BFGS: 22 16:03:54 -173.300360 5.0621 BFGS: 23 16:03:54 -174.138031 4.7702 BFGS: 24 16:03:54 -174.961052 4.4867 BFGS: 25 16:03:54 -175.769429 4.1651 BFGS: 26 16:03:55 -176.579753 3.8629 BFGS: 27 16:03:55 -177.391229 3.5157 BFGS: 28 16:03:55 -178.221817 3.2048 BFGS: 29 16:03:55 -179.068538 2.8760 BFGS: 30 16:03:55 -179.929075 3.0048 BFGS: 31 16:03:55 -180.823263 3.3445 BFGS: 32 16:03:55 -181.783914 3.7988 BFGS: 33 16:03:55 -182.844415 4.3582 BFGS: 34 16:03:55 -184.065915 5.0461 BFGS: 35 16:03:55 -185.516289 5.8219 BFGS: 36 16:03:55 -187.299834 6.8052 BFGS: 37 16:03:56 -189.470924 7.7796 BFGS: 38 16:03:56 -191.397165 17.6630 BFGS: 39 16:03:56 -194.345643 18.1397 BFGS: 40 16:03:56 -197.964576 16.8687 BFGS: 41 16:03:56 -201.937774 16.3626 BFGS: 42 16:03:56 -205.766333 15.9112 BFGS: 43 16:03:56 -208.728421 15.5635 BFGS: 44 16:03:57 -211.140662 12.9264 BFGS: 45 16:03:57 -213.290793 9.0893 BFGS: 46 16:03:57 -214.953032 9.4872 BFGS: 47 16:03:57 -216.472730 7.1710 BFGS: 48 16:03:57 -217.853672 6.1761 BFGS: 49 16:03:57 -218.839696 3.8962 BFGS: 50 16:03:57 -219.440856 2.6245 BFGS: 51 16:03:58 -219.583497 3.1050 BFGS: 52 16:03:58 -219.672350 1.1037 BFGS: 53 16:03:58 -219.713997 0.7509 BFGS: 54 16:03:58 -219.780683 1.4625 BFGS: 55 16:03:58 -219.822189 1.9864 BFGS: 56 16:03:58 -219.868843 1.5124 BFGS: 57 16:03:58 -219.904685 0.8380 BFGS: 58 16:03:58 -219.925730 0.4466 BFGS: 59 16:03:58 -219.947348 0.5674 BFGS: 60 16:03:58 -219.972749 0.8325 BFGS: 61 16:03:58 -220.014170 1.2470 BFGS: 62 16:03:59 -220.061158 1.5941 BFGS: 63 16:03:59 -220.164100 1.9851 BFGS: 64 16:03:59 -220.340103 2.1610 BFGS: 65 16:03:59 -220.606248 2.2826 BFGS: 66 16:03:59 -220.965582 2.3084 BFGS: 67 16:03:59 -221.419186 2.2735 BFGS: 68 16:04:00 -221.931140 2.2027 BFGS: 69 16:04:00 -222.471694 2.1924 BFGS: 70 16:04:00 -222.930964 2.3767 BFGS: 71 16:04:00 -223.269036 2.1852 BFGS: 72 16:04:00 -223.506547 2.0889 BFGS: 73 16:04:01 -223.680688 2.0142 BFGS: 74 16:04:01 -223.866237 1.9948 BFGS: 75 16:04:01 -224.047753 2.1423 BFGS: 76 16:04:01 -224.239605 2.3300 BFGS: 77 16:04:01 -224.435818 2.4763 BFGS: 78 16:04:02 -224.638703 2.5893 BFGS: 79 16:04:02 -224.840666 2.6729 BFGS: 80 16:04:02 -225.044073 2.6961 BFGS: 81 16:04:02 -225.243118 2.6932 BFGS: 82 16:04:02 -225.440168 2.6308 BFGS: 83 16:04:02 -225.629824 2.5298 BFGS: 84 16:04:02 -225.812311 2.3767 BFGS: 85 16:04:02 -225.983830 2.1841 BFGS: 86 16:04:03 -226.144873 2.0144 BFGS: 87 16:04:03 -226.292323 1.9337 BFGS: 88 16:04:03 -226.426012 1.8864 BFGS: 89 16:04:03 -226.545890 1.8630 BFGS: 90 16:04:03 -226.653856 1.7089 BFGS: 91 16:04:03 -226.749643 1.6844 BFGS: 92 16:04:03 -226.840161 1.4565 BFGS: 93 16:04:03 -226.927935 1.4639 BFGS: 94 16:04:04 -227.013913 1.3063 BFGS: 95 16:04:04 -227.088669 1.1359 BFGS: 96 16:04:04 -227.157446 1.3882 BFGS: 97 16:04:04 -227.206388 1.3185 BFGS: 98 16:04:04 -227.247186 1.3460 BFGS: 99 16:04:04 -227.279925 1.2340 BFGS: 100 16:04:05 -227.309569 1.0835 BFGS: 101 16:04:05 -227.337277 0.7863 BFGS: 102 16:04:05 -227.354547 0.3798 BFGS: 103 16:04:05 -227.361818 0.2777 BFGS: 104 16:04:05 -227.363918 0.2264 BFGS: 105 16:04:05 -227.365163 0.2008 BFGS: 106 16:04:05 -227.366187 0.1767 BFGS: 107 16:04:06 -227.366640 0.0856 BFGS: 108 16:04:06 -227.366741 0.0461 BFGS: 109 16:04:06 -227.366816 0.0445 BFGS: 110 16:04:06 -227.366891 0.0434 BFGS: 111 16:04:06 -227.366973 0.0488 BFGS: 112 16:04:06 -227.367036 0.0307 BFGS: 113 16:04:07 -227.367059 0.0091 BFGS: 114 16:04:07 -227.367062 0.0064 BFGS: 115 16:04:07 -227.367063 0.0044 BFGS: 116 16:04:07 -227.367063 0.0017 BFGS: 117 16:04:08 -227.367063 0.0005 BFGS: 118 16:04:08 -227.367063 0.0003 BFGS: 119 16:04:08 -227.367063 0.0001 BFGS: 120 16:04:08 -227.367063 0.0000 BFGS: 121 16:04:09 -227.367063 0.0000 BFGS: 122 16:04:09 -227.367063 0.0000 BFGS: 123 16:04:09 -227.367063 0.0000 BFGS: 124 16:04:09 -227.367063 0.0000 BFGS: 125 16:04:10 -227.367063 0.0000 BFGS: 126 16:04:10 -227.367063 0.0000 BFGS: 127 16:04:10 -227.367063 0.0000 BFGS: 128 16:04:10 -227.367063 0.0000 BFGS: 129 16:04:10 -227.367063 0.0000 BFGS: 130 16:04:11 -227.367063 0.0000 Minimization converged after 130 steps. Maximum force component: 1.1720937042361247e-08 eV/Angstrom Maximum stress component: 3.630925019476688e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.0418439 0.25 0.87941697] [0.9581561 0.75 0.12058303] [0.58416671 0.25 0.1023545 ] [0.41583329 0.75 0.8976455 ] [0.25840973 0.25 0.45484102] [0.74159027 0.75 0.54515898] [0.66016998 0.25 0.83392892] [0.33983002 0.75 0.16607108] [0.42703496 0.25 0.74735573] [0.57296504 0.75 0.25264427] [0.17429093 0.25 0.12387652] [0.82570907 0.75 0.87612348] [0.90350168 0.25 0.25252265] [0.09649832 0.75 0.74747735]] cellpar = Cell([[4.524686714426876, -1.2290688581435962e-17, 0.043399888779443736], [-7.477594676072013e-18, 3.0872807927600894, -1.0628009163042603e-17], [1.146932818136843, -2.7798755816829167e-17, 6.809070687036886]]) forces = [[-2.75810960e-09 1.37597202e-26 -1.74192188e-09] [ 2.75810960e-09 -1.37597202e-26 1.74192188e-09] [ 1.17209370e-08 -3.06156835e-26 -2.18935723e-10] [-1.17209370e-08 3.06156835e-26 2.18935723e-10] [ 5.99648782e-10 -1.45727494e-27 -4.08350564e-11] [-5.99648782e-10 1.45727494e-27 4.08350564e-11] [ 4.43986311e-09 -2.68738979e-26 4.12243561e-09] [-4.43986311e-09 2.68738979e-26 -4.12243561e-09] [ 1.57111820e-09 -1.44269248e-26 2.81571825e-09] [-1.57111820e-09 1.44269248e-26 -2.81571825e-09] [-1.58078095e-09 -3.79231518e-27 2.20921570e-09] [ 1.58078095e-09 3.79231518e-27 -2.20921570e-09] [-6.05612543e-10 -1.90580835e-29 4.52510069e-10] [ 6.05612543e-10 1.90580835e-29 -4.52510069e-10]] stress = [-2.26740511e-10 -3.63092502e-10 -1.23820304e-10 1.52474949e-28 1.00677431e-10 -1.05328794e-28] energy per atom = -16.24050451168986 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0