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: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== 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 15:28:19 0.221521 3.980771 BFGS: 1 15:28:19 -0.206626 3.624278 BFGS: 2 15:28:20 -0.587294 3.301607 BFGS: 3 15:28:20 -0.925697 3.006544 BFGS: 4 15:28:20 -1.226261 2.734121 BFGS: 5 15:28:20 -1.492759 2.480508 BFGS: 6 15:28:21 -1.728448 2.246548 BFGS: 7 15:28:21 -1.936554 2.021428 BFGS: 8 15:28:21 -2.118882 1.809493 BFGS: 9 15:28:21 -2.277669 1.609640 BFGS: 10 15:28:21 -2.414919 1.421350 BFGS: 11 15:28:21 -2.532465 1.244364 BFGS: 12 15:28:21 -2.632003 1.078579 BFGS: 13 15:28:21 -2.715121 0.923962 BFGS: 14 15:28:21 -2.783320 0.780488 BFGS: 15 15:28:21 -2.838106 0.665097 BFGS: 16 15:28:21 -2.881457 0.538051 BFGS: 17 15:28:22 -2.913709 0.423320 BFGS: 18 15:28:22 -2.936673 0.326968 BFGS: 19 15:28:22 -2.951214 0.233373 BFGS: 20 15:28:22 -2.958394 0.151499 BFGS: 21 15:28:22 -2.960031 0.109852 BFGS: 22 15:28:22 -2.960759 0.113002 BFGS: 23 15:28:22 -2.964063 0.144165 BFGS: 24 15:28:22 -2.968774 0.173380 BFGS: 25 15:28:22 -2.974575 0.200194 BFGS: 26 15:28:22 -2.980974 0.226089 BFGS: 27 15:28:22 -2.990215 0.249684 BFGS: 28 15:28:22 -3.004152 0.270227 BFGS: 29 15:28:22 -3.023241 0.287578 BFGS: 30 15:28:23 -3.047040 0.301721 BFGS: 31 15:28:23 -3.074755 0.312708 BFGS: 32 15:28:23 -3.105495 0.320762 BFGS: 33 15:28:23 -3.138431 0.326311 BFGS: 34 15:28:23 -3.172883 0.329920 BFGS: 35 15:28:23 -3.208353 0.332192 BFGS: 36 15:28:23 -3.244509 0.333665 BFGS: 37 15:28:23 -3.281163 0.334759 BFGS: 38 15:28:23 -3.318222 0.335752 BFGS: 39 15:28:23 -3.355657 0.336796 BFGS: 40 15:28:23 -3.393469 0.350798 BFGS: 41 15:28:24 -3.431668 0.371919 BFGS: 42 15:28:24 -3.470261 0.391325 BFGS: 43 15:28:24 -3.509243 0.409093 BFGS: 44 15:28:24 -3.548595 0.425272 BFGS: 45 15:28:24 -3.588280 0.439883 BFGS: 46 15:28:24 -3.628243 0.452915 BFGS: 47 15:28:24 -3.668413 0.464336 BFGS: 48 15:28:24 -3.708706 0.474090 BFGS: 49 15:28:24 -3.749018 0.482106 BFGS: 50 15:28:24 -3.789235 0.488304 BFGS: 51 15:28:24 -3.829228 0.492591 BFGS: 52 15:28:24 -3.868852 0.494864 BFGS: 53 15:28:25 -3.908103 0.495305 BFGS: 54 15:28:25 -3.946872 0.493907 BFGS: 55 15:28:25 -3.985034 0.490654 BFGS: 56 15:28:25 -4.022455 0.485522 BFGS: 57 15:28:25 -4.058990 0.478496 BFGS: 58 15:28:25 -4.094493 0.469563 BFGS: 59 15:28:25 -4.128816 0.458727 BFGS: 60 15:28:25 -4.161816 0.446002 BFGS: 61 15:28:25 -4.193355 0.431419 BFGS: 62 15:28:25 -4.223304 0.415023 BFGS: 63 15:28:25 -4.251549 0.396880 BFGS: 64 15:28:26 -4.277990 0.377070 BFGS: 65 15:28:26 -4.302542 0.355688 BFGS: 66 15:28:26 -4.325143 0.332847 BFGS: 67 15:28:26 -4.345748 0.308672 BFGS: 68 15:28:26 -4.364332 0.283298 BFGS: 69 15:28:26 -4.380888 0.256870 BFGS: 70 15:28:26 -4.395429 0.229539 BFGS: 71 15:28:26 -4.408128 0.206925 BFGS: 72 15:28:26 -4.418938 0.176914 BFGS: 73 15:28:26 -4.427836 0.146738 BFGS: 74 15:28:26 -4.434880 0.116483 BFGS: 75 15:28:26 -4.440142 0.086235 BFGS: 76 15:28:26 -4.443704 0.056068 BFGS: 77 15:28:26 -4.445663 0.026010 BFGS: 78 15:28:27 -4.446157 0.013168 BFGS: 79 15:28:27 -4.446187 0.008622 BFGS: 80 15:28:27 -4.446207 0.000481 BFGS: 81 15:28:27 -4.446207 0.000063 BFGS: 82 15:28:27 -4.446207 0.000002 BFGS: 83 15:28:27 -4.446207 0.000000 BFGS: 84 15:28:27 -4.446207 0.000000 Minimization converged after 84 steps. Maximum force component: 2.280661381236837e-32 eV/Angstrom Maximum stress component: 7.376645395840682e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.86859903e-51 1.03171059e-50 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.888799592903156, 2.8105094462294206e-17, 1.635701639908283e-36], [-1.944399796451578, 3.367799237680724, -3.3077384209776674e-36], [7.40787114329422e-37, 4.288185317437214e-35, 12.68771884840471]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.59777186e-32 -1.15474012e-49 -2.28066138e-32] [-7.98885929e-33 -5.77370059e-50 -3.36026322e-69]] stress = [ 5.64462622e-12 5.64462622e-12 -7.37664540e-12 -4.55373411e-47 -4.50349214e-48 -1.83834259e-27] energy per atom = -1.1115518181452892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0