element(s): ['Na'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.463', '1.4525207'] model name: EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.463, 0, 0], [-2.2315, 3.8650713770899, 0], [0, 0, 6.4826]] ========================================= Step Time Energy fmax BFGS: 0 14:25:38 -3.464713 0.691911 BFGS: 1 14:25:38 -3.479916 0.675252 BFGS: 2 14:25:38 -3.549801 0.602821 BFGS: 3 14:25:38 -3.610102 0.545795 BFGS: 4 14:25:38 -3.662829 0.500155 BFGS: 5 14:25:38 -3.709486 0.460554 BFGS: 6 14:25:38 -3.751070 0.422860 BFGS: 7 14:25:38 -3.788182 0.385277 BFGS: 8 14:25:38 -3.820988 0.345953 BFGS: 9 14:25:38 -3.849386 0.303536 BFGS: 10 14:25:38 -3.873212 0.258723 BFGS: 11 14:25:38 -3.892325 0.212855 BFGS: 12 14:25:38 -3.906639 0.167770 BFGS: 13 14:25:38 -3.916188 0.124162 BFGS: 14 14:25:38 -3.921168 0.083341 BFGS: 15 14:25:38 -3.922190 0.059203 BFGS: 16 14:25:38 -3.922303 0.056652 BFGS: 17 14:25:38 -3.923188 0.053997 BFGS: 18 14:25:38 -3.924955 0.068571 BFGS: 19 14:25:38 -3.927255 0.079747 BFGS: 20 14:25:38 -3.930013 0.088986 BFGS: 21 14:25:38 -3.933094 0.097290 BFGS: 22 14:25:38 -3.936315 0.105396 BFGS: 23 14:25:38 -3.939808 0.113242 BFGS: 24 14:25:38 -3.943722 0.120784 BFGS: 25 14:25:38 -3.948200 0.128003 BFGS: 26 14:25:38 -3.953369 0.134903 BFGS: 27 14:25:38 -3.959329 0.141508 BFGS: 28 14:25:38 -3.966139 0.147852 BFGS: 29 14:25:38 -3.973810 0.153963 BFGS: 30 14:25:38 -3.982297 0.159854 BFGS: 31 14:25:38 -3.991540 0.165504 BFGS: 32 14:25:38 -4.001497 0.170854 BFGS: 33 14:25:38 -4.012150 0.175797 BFGS: 34 14:25:38 -4.023512 0.180184 BFGS: 35 14:25:38 -4.035623 0.183858 BFGS: 36 14:25:38 -4.048500 0.186764 BFGS: 37 14:25:38 -4.062088 0.188785 BFGS: 38 14:25:38 -4.076269 0.189658 BFGS: 39 14:25:38 -4.090865 0.188794 BFGS: 40 14:25:38 -4.105634 0.185678 BFGS: 41 14:25:38 -4.120302 0.180616 BFGS: 42 14:25:38 -4.134731 0.174819 BFGS: 43 14:25:38 -4.148892 0.169323 BFGS: 44 14:25:38 -4.162818 0.164911 BFGS: 45 14:25:38 -4.176586 0.162105 BFGS: 46 14:25:38 -4.190307 0.161171 BFGS: 47 14:25:38 -4.204118 0.162090 BFGS: 48 14:25:38 -4.218157 0.163998 BFGS: 49 14:25:39 -4.232464 0.164748 BFGS: 50 14:25:39 -4.246909 0.162162 BFGS: 51 14:25:39 -4.261210 0.155195 BFGS: 52 14:25:39 -4.275111 0.144612 BFGS: 53 14:25:39 -4.288428 0.131500 BFGS: 54 14:25:39 -4.301050 0.128548 BFGS: 55 14:25:39 -4.312927 0.131231 BFGS: 56 14:25:39 -4.324051 0.133088 BFGS: 57 14:25:39 -4.334440 0.133937 BFGS: 58 14:25:39 -4.344118 0.133626 BFGS: 59 14:25:39 -4.353108 0.132044 BFGS: 60 14:25:39 -4.361425 0.129130 BFGS: 61 14:25:39 -4.369077 0.124878 BFGS: 62 14:25:39 -4.376059 0.119346 BFGS: 63 14:25:39 -4.382362 0.112657 BFGS: 64 14:25:39 -4.387974 0.104990 BFGS: 65 14:25:39 -4.392884 0.096576 BFGS: 66 14:25:39 -4.397082 0.087672 BFGS: 67 14:25:39 -4.400569 0.078536 BFGS: 68 14:25:39 -4.403354 0.069372 BFGS: 69 14:25:39 -4.405460 0.060262 BFGS: 70 14:25:39 -4.406937 0.051101 BFGS: 71 14:25:39 -4.407893 0.054371 BFGS: 72 14:25:39 -4.408608 0.059938 BFGS: 73 14:25:39 -4.409520 0.059627 BFGS: 74 14:25:39 -4.411068 0.051096 BFGS: 75 14:25:39 -4.412972 0.030461 BFGS: 76 14:25:39 -4.413918 0.008562 BFGS: 77 14:25:39 -4.414103 0.003380 BFGS: 78 14:25:39 -4.414138 0.000585 BFGS: 79 14:25:39 -4.414139 0.000099 BFGS: 80 14:25:39 -4.414139 0.000006 BFGS: 81 14:25:39 -4.414139 0.000000 BFGS: 82 14:25:39 -4.414139 0.000000 Minimization converged after 82 steps. Maximum force component: 1.3544999427218333e-32 eV/Angstrom Maximum stress component: 1.1843321852892447e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[3.767660248650096, 2.1328034370651463e-18, 6.528290543442287e-37], [-1.883830124325048, 3.2628894881597845, 7.47402319897005e-36], [1.179042269233759e-36, 4.865633146726759e-36, 12.303147661995098]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.93499992e-33 -3.35151817e-33 -7.89833350e-33] [-1.35449994e-32 1.00545545e-32 2.16899889e-68]] stress = [-3.10656981e-11 -3.10656981e-11 -1.18433219e-10 2.55870732e-35 -6.40859329e-47 -7.13905654e-29] energy per atom = -1.1035348155197393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0