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 18:13:48 -207.442978 11.9326 BFGS: 1 18:13:48 -211.709901 12.3828 BFGS: 2 18:13:48 -215.514250 12.7437 BFGS: 3 18:13:48 -219.157986 13.0448 BFGS: 4 18:13:48 -222.589108 13.2743 BFGS: 5 18:13:48 -225.756798 13.4179 BFGS: 6 18:13:48 -228.633501 13.4630 BFGS: 7 18:13:48 -231.223620 13.4021 BFGS: 8 18:13:48 -233.490432 13.2494 BFGS: 9 18:13:48 -235.469896 13.0275 BFGS: 10 18:13:48 -237.223789 12.7779 BFGS: 11 18:13:48 -238.805753 12.5276 BFGS: 12 18:13:48 -240.261636 12.2840 BFGS: 13 18:13:48 -241.620959 12.0554 BFGS: 14 18:13:48 -242.911112 11.8442 BFGS: 15 18:13:48 -244.149677 11.6353 BFGS: 16 18:13:48 -245.332516 11.4315 BFGS: 17 18:13:48 -246.436308 11.2337 BFGS: 18 18:13:48 -247.468839 11.0366 BFGS: 19 18:13:49 -248.437976 10.8388 BFGS: 20 18:13:49 -249.350807 10.6420 BFGS: 21 18:13:49 -250.213088 10.4408 BFGS: 22 18:13:49 -251.031076 10.2377 BFGS: 23 18:13:49 -251.808970 10.0273 BFGS: 24 18:13:49 -252.551531 9.8240 BFGS: 25 18:13:49 -253.261695 9.6022 BFGS: 26 18:13:49 -253.942421 9.3803 BFGS: 27 18:13:49 -254.595991 9.1449 BFGS: 28 18:13:49 -255.225280 8.8988 BFGS: 29 18:13:49 -255.832650 8.6486 BFGS: 30 18:13:50 -256.419872 8.3885 BFGS: 31 18:13:50 -256.987630 8.1122 BFGS: 32 18:13:50 -257.537690 7.8254 BFGS: 33 18:13:50 -258.071453 7.5240 BFGS: 34 18:13:50 -258.589426 7.2107 BFGS: 35 18:13:50 -259.092513 6.8886 BFGS: 36 18:13:50 -259.580636 6.5461 BFGS: 37 18:13:50 -260.054554 6.1887 BFGS: 38 18:13:50 -260.514453 5.8181 BFGS: 39 18:13:50 -260.960537 5.4289 BFGS: 40 18:13:50 -261.392921 5.0227 BFGS: 41 18:13:51 -261.811896 4.6050 BFGS: 42 18:13:51 -262.217021 4.1637 BFGS: 43 18:13:51 -262.608392 3.7852 BFGS: 44 18:13:51 -262.985799 3.8296 BFGS: 45 18:13:51 -263.349380 3.8592 BFGS: 46 18:13:51 -263.698569 3.8728 BFGS: 47 18:13:51 -264.033516 3.8675 BFGS: 48 18:13:51 -264.331579 3.8442 BFGS: 49 18:13:52 -264.591667 3.8014 BFGS: 50 18:13:52 -264.819688 3.7449 BFGS: 51 18:13:52 -265.021075 3.6682 BFGS: 52 18:13:52 -265.200141 3.5722 BFGS: 53 18:13:52 -265.360458 3.4587 BFGS: 54 18:13:52 -265.504970 3.3309 BFGS: 55 18:13:52 -265.636186 3.1891 BFGS: 56 18:13:52 -265.756134 3.0335 BFGS: 57 18:13:52 -265.866481 2.8651 BFGS: 58 18:13:52 -265.968240 2.6864 BFGS: 59 18:13:52 -266.062292 2.4963 BFGS: 60 18:13:52 -266.149283 2.2954 BFGS: 61 18:13:52 -266.229761 2.0831 BFGS: 62 18:13:52 -266.303685 1.8640 BFGS: 63 18:13:52 -266.371166 1.6767 BFGS: 64 18:13:52 -266.432031 1.5711 BFGS: 65 18:13:52 -266.486037 1.4308 BFGS: 66 18:13:52 -266.532560 1.2466 BFGS: 67 18:13:52 -266.571058 1.0162 BFGS: 68 18:13:52 -266.600147 0.7460 BFGS: 69 18:13:52 -266.618037 0.3768 BFGS: 70 18:13:53 -266.622348 0.2425 BFGS: 71 18:13:53 -266.625567 0.0991 BFGS: 72 18:13:53 -266.626913 0.0537 BFGS: 73 18:13:53 -266.627117 0.0373 BFGS: 74 18:13:53 -266.627158 0.0198 BFGS: 75 18:13:53 -266.627176 0.0210 BFGS: 76 18:13:53 -266.627209 0.0135 BFGS: 77 18:13:53 -266.627216 0.0112 BFGS: 78 18:13:53 -266.627220 0.0055 BFGS: 79 18:13:53 -266.627221 0.0017 BFGS: 80 18:13:53 -266.627221 0.0003 BFGS: 81 18:13:53 -266.627221 0.0001 BFGS: 82 18:13:53 -266.627221 0.0000 BFGS: 83 18:13:53 -266.627221 0.0000 BFGS: 84 18:13:53 -266.627221 0.0000 BFGS: 85 18:13:53 -266.627221 0.0000 BFGS: 86 18:13:53 -266.627221 0.0000 BFGS: 87 18:13:53 -266.627221 0.0000 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