element(s): ['Al', 'Sm'] AFLOW prototype label: A4B_oI20_74_aeh_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4306', '1.4408432', '3.1034849', '0.61337969', '0.38619554', '0.96099577', '0.19838579'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Sm'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.61337969] [0. 0.96099577 0.19838579] [0. 0.25 0.38619554]] spacegroup = 74 cell = [[4.4306, 0, 0], [0, 6.3838, 0], [0, 0, 13.7503]] ========================================= Step Time Energy fmax BFGS: 0 15:38:16 -207.442978 11.932630 BFGS: 1 15:38:16 -211.709901 12.382819 BFGS: 2 15:38:16 -215.514250 12.743685 BFGS: 3 15:38:16 -219.157986 13.044801 BFGS: 4 15:38:16 -222.589108 13.274310 BFGS: 5 15:38:16 -225.756798 13.417904 BFGS: 6 15:38:16 -228.633501 13.462993 BFGS: 7 15:38:16 -231.223620 13.402096 BFGS: 8 15:38:16 -233.490432 13.249446 BFGS: 9 15:38:16 -235.469896 13.027471 BFGS: 10 15:38:16 -237.223789 12.777916 BFGS: 11 15:38:16 -238.805753 12.527603 BFGS: 12 15:38:16 -240.261636 12.283977 BFGS: 13 15:38:16 -241.620959 12.055370 BFGS: 14 15:38:16 -242.911112 11.844227 BFGS: 15 15:38:16 -244.149677 11.635332 BFGS: 16 15:38:16 -245.332516 11.431484 BFGS: 17 15:38:16 -246.436308 11.233747 BFGS: 18 15:38:16 -247.468839 11.036567 BFGS: 19 15:38:16 -248.437976 10.838822 BFGS: 20 15:38:16 -249.350807 10.642007 BFGS: 21 15:38:16 -250.213088 10.440798 BFGS: 22 15:38:16 -251.031076 10.237739 BFGS: 23 15:38:16 -251.808970 10.027336 BFGS: 24 15:38:16 -252.551531 9.823963 BFGS: 25 15:38:16 -253.261695 9.602160 BFGS: 26 15:38:16 -253.942421 9.380289 BFGS: 27 15:38:16 -254.595991 9.144887 BFGS: 28 15:38:16 -255.225280 8.898805 BFGS: 29 15:38:16 -255.832650 8.648598 BFGS: 30 15:38:16 -256.419872 8.388529 BFGS: 31 15:38:16 -256.987630 8.112173 BFGS: 32 15:38:16 -257.537690 7.825397 BFGS: 33 15:38:16 -258.071453 7.524030 BFGS: 34 15:38:16 -258.589426 7.210740 BFGS: 35 15:38:17 -259.092513 6.888637 BFGS: 36 15:38:17 -259.580636 6.546087 BFGS: 37 15:38:17 -260.054554 6.188658 BFGS: 38 15:38:17 -260.514453 5.818150 BFGS: 39 15:38:17 -260.960537 5.428874 BFGS: 40 15:38:17 -261.392921 5.022654 BFGS: 41 15:38:17 -261.811896 4.604982 BFGS: 42 15:38:17 -262.217021 4.163736 BFGS: 43 15:38:17 -262.608392 3.785152 BFGS: 44 15:38:17 -262.985799 3.829583 BFGS: 45 15:38:17 -263.349380 3.859242 BFGS: 46 15:38:17 -263.698569 3.872778 BFGS: 47 15:38:17 -264.033516 3.867492 BFGS: 48 15:38:17 -264.331579 3.844220 BFGS: 49 15:38:17 -264.591667 3.801379 BFGS: 50 15:38:17 -264.819688 3.744851 BFGS: 51 15:38:17 -265.021075 3.668207 BFGS: 52 15:38:17 -265.200141 3.572157 BFGS: 53 15:38:17 -265.360458 3.458665 BFGS: 54 15:38:17 -265.504970 3.330913 BFGS: 55 15:38:17 -265.636186 3.189066 BFGS: 56 15:38:17 -265.756134 3.033515 BFGS: 57 15:38:17 -265.866481 2.865070 BFGS: 58 15:38:17 -265.968240 2.686377 BFGS: 59 15:38:17 -266.062292 2.496252 BFGS: 60 15:38:17 -266.149283 2.295371 BFGS: 61 15:38:17 -266.229761 2.083120 BFGS: 62 15:38:17 -266.303685 1.864033 BFGS: 63 15:38:17 -266.371166 1.676746 BFGS: 64 15:38:17 -266.432031 1.571106 BFGS: 65 15:38:17 -266.486037 1.430782 BFGS: 66 15:38:17 -266.532560 1.246574 BFGS: 67 15:38:17 -266.571058 1.016160 BFGS: 68 15:38:17 -266.600147 0.746045 BFGS: 69 15:38:17 -266.618037 0.376786 BFGS: 70 15:38:17 -266.622348 0.242520 BFGS: 71 15:38:17 -266.625567 0.099149 BFGS: 72 15:38:17 -266.626913 0.053686 BFGS: 73 15:38:17 -266.627117 0.037341 BFGS: 74 15:38:17 -266.627158 0.019816 BFGS: 75 15:38:17 -266.627176 0.021018 BFGS: 76 15:38:17 -266.627209 0.013496 BFGS: 77 15:38:17 -266.627216 0.011201 BFGS: 78 15:38:17 -266.627220 0.005548 BFGS: 79 15:38:17 -266.627221 0.001694 BFGS: 80 15:38:17 -266.627221 0.000289 BFGS: 81 15:38:17 -266.627221 0.000067 BFGS: 82 15:38:17 -266.627221 0.000034 BFGS: 83 15:38:17 -266.627221 0.000013 BFGS: 84 15:38:17 -266.627221 0.000002 BFGS: 85 15:38:17 -266.627221 0.000000 BFGS: 86 15:38:17 -266.627221 0.000000 BFGS: 87 15:38:18 -266.627221 0.000000 Minimization converged after 87 steps. Maximum force component: 2.076834013548272e-09 eV/Angstrom Maximum stress component: 5.0350734460023195e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.30040579e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.50000000e-01 6.25521748e-01] [1.62218507e-36 7.50000000e-01 3.74478252e-01] [5.00000000e-01 7.50000000e-01 1.25521748e-01] [5.00000000e-01 2.50000000e-01 8.74478252e-01] [0.00000000e+00 9.22829390e-01 1.94245320e-01] [0.00000000e+00 5.77170610e-01 1.94245320e-01] [6.08448116e-36 4.22829390e-01 8.05754680e-01] [2.86893920e-36 7.71706096e-02 8.05754680e-01] [5.00000000e-01 4.22829390e-01 6.94245320e-01] [5.00000000e-01 7.71706096e-02 6.94245320e-01] [5.00000000e-01 9.22829390e-01 3.05754680e-01] [5.00000000e-01 5.77170610e-01 3.05754680e-01] [2.67780110e-37 2.50000000e-01 3.74097353e-01] [0.00000000e+00 7.50000000e-01 6.25902647e-01] [5.00000000e-01 7.50000000e-01 8.74097353e-01] [5.00000000e-01 2.50000000e-01 1.25902647e-01]] cellpar = Cell([[3.8844658517405395, -6.804029689824792e-37, 1.3950072415630195e-84], [-3.9322611653678044e-36, 6.6463467658176425, -4.1301167633251827e-48], [1.330758417220553e-99, 1.3112159366305978e-47, 11.970673675171]]) forces = [[ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [-2.30877929e-109 -2.27487436e-057 -2.07683401e-009] [ 2.30877929e-109 2.27487436e-057 2.07683401e-009] [ 1.93875444e-067 -3.27690195e-031 -2.07683401e-009] [-3.87750888e-067 6.55380391e-031 2.07683401e-009] [-2.50956721e-046 4.24169535e-010 -4.18378121e-010] [ 2.50956721e-046 -4.24169535e-010 -4.18378121e-010] [-2.50956721e-046 4.24169535e-010 4.18378121e-010] [ 2.50956721e-046 -4.24169535e-010 4.18378121e-010] [-2.50956721e-046 4.24169535e-010 -4.18378121e-010] [ 2.50956721e-046 -4.24169535e-010 -4.18378121e-010] [-2.50956721e-046 4.24169535e-010 4.18378121e-010] [ 2.50956721e-046 -4.24169535e-010 4.18378121e-010] [-1.93875444e-067 3.27690195e-031 2.00376167e-010] [-2.22754607e-110 -2.19483407e-058 -2.00376167e-010] [ 2.22754607e-110 2.19483407e-058 2.00376167e-010] [ 1.93875444e-067 -3.27690195e-031 -2.00376167e-010]] stress = [ 1.60976569e-11 3.58834794e-11 -5.03507345e-11 -1.33178748e-58 5.76467174e-95 -5.26282531e-47] energy per atom = -13.33136105461946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0