element(s): ['Cl'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7388', '0.55409107', '1.0826097', '0.61207445', '0.10553855'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl'] representative atom coordinates = [[0. 0.61207445 0.10553855]] spacegroup = 64 cell = [[7.7388, 0, 0], [0, 4.288, 0], [0, 0, 8.3781]] ========================================= Step Time Energy fmax BFGS: 0 16:40:58 62.795536 29.8508 BFGS: 1 16:40:58 52.211714 26.8412 BFGS: 2 16:40:58 47.220887 25.1624 BFGS: 3 16:40:58 43.591391 23.8627 BFGS: 4 16:40:58 40.589351 22.6834 BFGS: 5 16:40:58 37.930041 21.5992 BFGS: 6 16:40:58 35.486133 20.5746 BFGS: 7 16:40:58 33.183150 19.5887 BFGS: 8 16:40:59 30.971728 18.6270 BFGS: 9 16:40:59 28.815835 17.6791 BFGS: 10 16:40:59 26.687448 16.7371 BFGS: 11 16:40:59 24.702314 15.8557 BFGS: 12 16:40:59 22.866272 15.0399 BFGS: 13 16:40:59 21.156503 14.2808 BFGS: 14 16:40:59 19.555698 13.5713 BFGS: 15 16:40:59 18.051019 12.9058 BFGS: 16 16:40:59 16.633209 12.2801 BFGS: 17 16:40:59 15.295231 11.7041 BFGS: 18 16:40:59 14.039187 11.1488 BFGS: 19 16:40:59 12.851770 10.6256 BFGS: 20 16:40:59 11.732354 10.1326 BFGS: 21 16:40:59 10.679214 9.6691 BFGS: 22 16:41:00 9.690235 9.2338 BFGS: 23 16:41:00 8.762821 8.8257 BFGS: 24 16:41:00 7.893900 8.4435 BFGS: 25 16:41:00 7.080008 8.0856 BFGS: 26 16:41:00 6.317421 7.7506 BFGS: 27 16:41:00 5.602292 7.4367 BFGS: 28 16:41:00 4.930793 7.2432 BFGS: 29 16:41:00 4.299222 7.0760 BFGS: 30 16:41:00 3.702912 6.9187 BFGS: 31 16:41:00 3.139369 6.7415 BFGS: 32 16:41:00 2.606650 6.5626 BFGS: 33 16:41:00 2.101942 6.3826 BFGS: 34 16:41:00 1.622766 6.2021 BFGS: 35 16:41:00 1.166945 6.0216 BFGS: 36 16:41:00 0.732003 5.8583 BFGS: 37 16:41:01 0.314969 5.6839 BFGS: 38 16:41:01 -0.084440 5.5034 BFGS: 39 16:41:01 -0.466110 5.3256 BFGS: 40 16:41:01 -0.831330 5.1510 BFGS: 41 16:41:01 -1.181228 4.9799 BFGS: 42 16:41:01 -1.516796 4.8128 BFGS: 43 16:41:01 -1.838918 4.6500 BFGS: 44 16:41:01 -2.148385 4.4920 BFGS: 45 16:41:01 -2.445913 4.3390 BFGS: 46 16:41:01 -2.732159 4.1912 BFGS: 47 16:41:01 -3.007726 4.0491 BFGS: 48 16:41:01 -3.273175 3.9126 BFGS: 49 16:41:01 -3.529033 3.7821 BFGS: 50 16:41:01 -3.775793 3.6575 BFGS: 51 16:41:01 -4.013926 3.5389 BFGS: 52 16:41:02 -4.243873 3.4263 BFGS: 53 16:41:02 -4.466058 3.3195 BFGS: 54 16:41:02 -4.680883 3.2185 BFGS: 55 16:41:02 -4.888728 3.1230 BFGS: 56 16:41:02 -5.089956 3.0329 BFGS: 57 16:41:02 -5.284908 2.9477 BFGS: 58 16:41:02 -5.473908 2.8673 BFGS: 59 16:41:02 -5.657258 2.7912 BFGS: 60 16:41:02 -5.835239 2.7192 BFGS: 61 16:41:02 -6.008115 2.6507 BFGS: 62 16:41:02 -6.176124 2.5854 BFGS: 63 16:41:02 -6.339489 2.5229 BFGS: 64 16:41:02 -6.498409 2.4629 BFGS: 65 16:41:02 -6.653063 2.4049 BFGS: 66 16:41:03 -6.803613 2.3485 BFGS: 67 16:41:03 -6.950201 2.2936 BFGS: 68 16:41:03 -7.092952 2.2396 BFGS: 69 16:41:03 -7.231974 2.1865 BFGS: 70 16:41:03 -7.367360 2.1338 BFGS: 71 16:41:03 -7.499192 2.0815 BFGS: 72 16:41:03 -7.627537 2.0293 BFGS: 73 16:41:03 -7.752452 1.9771 BFGS: 74 16:41:03 -7.873988 1.9248 BFGS: 75 16:41:03 -7.992186 1.8724 BFGS: 76 16:41:03 -8.107083 1.8197 BFGS: 77 16:41:03 -8.218709 1.7667 BFGS: 78 16:41:03 -8.327093 1.7135 BFGS: 79 16:41:03 -8.432262 1.6601 BFGS: 80 16:41:03 -8.534240 1.6065 BFGS: 81 16:41:04 -8.633053 1.5527 BFGS: 82 16:41:04 -8.728725 1.4989 BFGS: 83 16:41:04 -8.821284 1.4451 BFGS: 84 16:41:04 -8.910755 1.3914 BFGS: 85 16:41:04 -8.997169 1.3378 BFGS: 86 16:41:04 -9.080556 1.2845 BFGS: 87 16:41:04 -9.160950 1.2314 BFGS: 88 16:41:04 -9.238486 1.2072 BFGS: 89 16:41:04 -9.313964 1.1474 BFGS: 90 16:41:04 -9.386396 1.0918 BFGS: 91 16:41:04 -9.455829 1.0374 BFGS: 92 16:41:04 -9.522329 0.9842 BFGS: 93 16:41:04 -9.585959 0.9320 BFGS: 94 16:41:04 -9.646781 0.8810 BFGS: 95 16:41:04 -9.704852 0.8311 BFGS: 96 16:41:05 -9.760231 0.7823 BFGS: 97 16:41:05 -9.812973 0.7345 BFGS: 98 16:41:05 -9.863131 0.6877 BFGS: 99 16:41:05 -9.910758 0.6419 BFGS: 100 16:41:05 -9.955905 0.5972 BFGS: 101 16:41:05 -9.998618 0.5534 BFGS: 102 16:41:05 -10.038946 0.5106 BFGS: 103 16:41:05 -10.076933 0.4686 BFGS: 104 16:41:05 -10.112623 0.4325 BFGS: 105 16:41:05 -10.146059 0.4168 BFGS: 106 16:41:05 -10.177279 0.4015 BFGS: 107 16:41:05 -10.206324 0.3865 BFGS: 108 16:41:05 -10.233230 0.3718 BFGS: 109 16:41:05 -10.258033 0.3573 BFGS: 110 16:41:05 -10.280767 0.3431 BFGS: 111 16:41:06 -10.301466 0.3291 BFGS: 112 16:41:06 -10.320161 0.3153 BFGS: 113 16:41:06 -10.336883 0.3017 BFGS: 114 16:41:06 -10.351661 0.2882 BFGS: 115 16:41:06 -10.364525 0.2747 BFGS: 116 16:41:06 -10.375506 0.2612 BFGS: 117 16:41:06 -10.384637 0.2477 BFGS: 118 16:41:06 -10.391959 0.2339 BFGS: 119 16:41:06 -10.397533 0.2198 BFGS: 120 16:41:06 -10.401474 0.2048 BFGS: 121 16:41:06 -10.404108 0.1881 BFGS: 122 16:41:06 -10.405885 0.1783 BFGS: 123 16:41:06 -10.411307 0.1781 BFGS: 124 16:41:06 -10.419667 0.2118 BFGS: 125 16:41:06 -10.427338 0.2456 BFGS: 126 16:41:07 -10.432018 0.2660 BFGS: 127 16:41:07 -10.435363 0.2808 BFGS: 128 16:41:07 -10.437715 0.2921 BFGS: 129 16:41:07 -10.439586 0.2996 BFGS: 130 16:41:07 -10.441754 0.2999 BFGS: 131 16:41:07 -10.446832 0.2910 BFGS: 132 16:41:07 -10.454932 0.2684 BFGS: 133 16:41:07 -10.467663 0.2197 BFGS: 134 16:41:07 -10.478259 0.1640 BFGS: 135 16:41:07 -10.486305 0.1018 BFGS: 136 16:41:07 -10.489894 0.1000 BFGS: 137 16:41:07 -10.490602 0.0906 BFGS: 138 16:41:07 -10.491087 0.0748 BFGS: 139 16:41:07 -10.491535 0.0609 BFGS: 140 16:41:07 -10.492724 0.0533 BFGS: 141 16:41:08 -10.494457 0.0469 BFGS: 142 16:41:08 -10.496177 0.0284 BFGS: 143 16:41:08 -10.496878 0.0170 BFGS: 144 16:41:08 -10.497000 0.0158 BFGS: 145 16:41:08 -10.497028 0.0150 BFGS: 146 16:41:08 -10.497078 0.0128 BFGS: 147 16:41:08 -10.497152 0.0083 BFGS: 148 16:41:08 -10.497219 0.0073 BFGS: 149 16:41:08 -10.497243 0.0028 BFGS: 150 16:41:08 -10.497246 0.0004 BFGS: 151 16:41:08 -10.497246 0.0000 BFGS: 152 16:41:08 -10.497246 0.0000 BFGS: 153 16:41:08 -10.497246 0.0000 BFGS: 154 16:41:08 -10.497246 0.0000 Minimization converged after 154 steps. Maximum force component: 1.668770037085987e-09 eV/Angstrom Maximum stress component: 1.4228533883658068e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [2.16612399e-35 2.50000000e-01 3.75000000e-01] [1.27885147e-35 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01]] cellpar = Cell([[7.264854721732212, -2.771383290046494e-35, 0.0], [-3.467938810066537e-35, 7.264854725539083, 0.0], [0.0, 0.0, 10.27405608186336]]) forces = [[ 2.23865620e-32 -1.66877004e-09 -1.44683268e-09] [-2.23865620e-32 1.66877004e-09 -1.44683268e-09] [ 7.96601253e-45 -1.66877004e-09 1.44683268e-09] [-7.96601253e-45 1.66877004e-09 1.44683268e-09] [-2.23865620e-32 -1.66877004e-09 -1.44683268e-09] [ 2.23865620e-32 1.66877004e-09 -1.44683268e-09] [ 7.96601253e-45 -1.66877004e-09 1.44683268e-09] [-7.96601253e-45 1.66877004e-09 1.44683268e-09]] stress = [ 5.86356120e-11 1.42285339e-10 1.32954370e-10 0.00000000e+00 0.00000000e+00 -3.99308927e-46] energy per atom = -1.3121557721728767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.