element(s): ['Na'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0209', '0.70389836', '1.0667293', '0.90164155', '0.37575238', '0.90703605', '0.87397309'] model name: MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0.90164155 0.25 0.37575238] [0.90703605 0.25 0.87397309]] spacegroup = 62 cell = [[7.0209, 0, 0], [0, 4.942, 0], [0, 0, 7.4894]] ========================================= Step Time Energy fmax BFGS: 0 17:05:42 -8.277198 0.7757 BFGS: 1 17:05:42 -8.286481 0.7677 BFGS: 2 17:05:42 -8.327017 0.7318 BFGS: 3 17:05:42 -8.365424 0.6968 BFGS: 4 17:05:42 -8.401761 0.6625 BFGS: 5 17:05:42 -8.436091 0.6291 BFGS: 6 17:05:42 -8.468472 0.5964 BFGS: 7 17:05:42 -8.498961 0.5644 BFGS: 8 17:05:42 -8.527616 0.5333 BFGS: 9 17:05:42 -8.554492 0.5029 BFGS: 10 17:05:42 -8.579644 0.4732 BFGS: 11 17:05:42 -8.603124 0.4442 BFGS: 12 17:05:42 -8.624988 0.4160 BFGS: 13 17:05:42 -8.645285 0.3885 BFGS: 14 17:05:42 -8.664070 0.3617 BFGS: 15 17:05:42 -8.681393 0.3356 BFGS: 16 17:05:42 -8.697306 0.3102 BFGS: 17 17:05:42 -8.711860 0.2855 BFGS: 18 17:05:42 -8.725108 0.2615 BFGS: 19 17:05:42 -8.737101 0.2382 BFGS: 20 17:05:42 -8.747891 0.2156 BFGS: 21 17:05:42 -8.757534 0.1936 BFGS: 22 17:05:42 -8.766084 0.1724 BFGS: 23 17:05:42 -8.773600 0.1790 BFGS: 24 17:05:42 -8.780142 0.1860 BFGS: 25 17:05:42 -8.785776 0.1927 BFGS: 26 17:05:42 -8.790575 0.1989 BFGS: 27 17:05:42 -8.794619 0.2047 BFGS: 28 17:05:42 -8.798006 0.2101 BFGS: 29 17:05:42 -8.800850 0.2149 BFGS: 30 17:05:42 -8.803300 0.2192 BFGS: 31 17:05:42 -8.805542 0.2228 BFGS: 32 17:05:42 -8.807804 0.2255 BFGS: 33 17:05:42 -8.810327 0.2272 BFGS: 34 17:05:42 -8.813326 0.2277 BFGS: 35 17:05:42 -8.816964 0.2269 BFGS: 36 17:05:42 -8.821348 0.2248 BFGS: 37 17:05:42 -8.826546 0.2211 BFGS: 38 17:05:42 -8.832601 0.2157 BFGS: 39 17:05:42 -8.839539 0.2083 BFGS: 40 17:05:42 -8.847383 0.1984 BFGS: 41 17:05:42 -8.856030 0.1854 BFGS: 42 17:05:42 -8.864337 0.1705 BFGS: 43 17:05:42 -8.872277 0.1537 BFGS: 44 17:05:42 -8.879804 0.1347 BFGS: 45 17:05:42 -8.886851 0.1135 BFGS: 46 17:05:42 -8.893316 0.0897 BFGS: 47 17:05:42 -8.899041 0.0628 BFGS: 48 17:05:42 -8.903732 0.0457 BFGS: 49 17:05:42 -8.906137 0.0268 BFGS: 50 17:05:42 -8.907006 0.0193 BFGS: 51 17:05:42 -8.907392 0.0193 BFGS: 52 17:05:42 -8.907487 0.0158 BFGS: 53 17:05:42 -8.907501 0.0140 BFGS: 54 17:05:42 -8.907514 0.0129 BFGS: 55 17:05:42 -8.907553 0.0127 BFGS: 56 17:05:42 -8.907629 0.0147 BFGS: 57 17:05:42 -8.907761 0.0149 BFGS: 58 17:05:42 -8.907889 0.0112 BFGS: 59 17:05:42 -8.907947 0.0062 BFGS: 60 17:05:42 -8.907961 0.0068 BFGS: 61 17:05:42 -8.907968 0.0077 BFGS: 62 17:05:42 -8.907984 0.0087 BFGS: 63 17:05:42 -8.908019 0.0095 BFGS: 64 17:05:42 -8.908084 0.0091 BFGS: 65 17:05:42 -8.908162 0.0060 BFGS: 66 17:05:42 -8.908208 0.0024 BFGS: 67 17:05:42 -8.908218 0.0022 BFGS: 68 17:05:42 -8.908219 0.0021 BFGS: 69 17:05:42 -8.908219 0.0020 BFGS: 70 17:05:42 -8.908220 0.0019 BFGS: 71 17:05:42 -8.908223 0.0017 BFGS: 72 17:05:42 -8.908228 0.0013 BFGS: 73 17:05:42 -8.908234 0.0009 BFGS: 74 17:05:42 -8.908238 0.0006 BFGS: 75 17:05:42 -8.908239 0.0003 BFGS: 76 17:05:42 -8.908239 0.0003 BFGS: 77 17:05:42 -8.908239 0.0003 BFGS: 78 17:05:42 -8.908239 0.0003 BFGS: 79 17:05:42 -8.908239 0.0002 BFGS: 80 17:05:42 -8.908240 0.0002 BFGS: 81 17:05:42 -8.908240 0.0002 BFGS: 82 17:05:42 -8.908240 0.0001 BFGS: 83 17:05:42 -8.908240 0.0000 BFGS: 84 17:05:42 -8.908240 0.0000 BFGS: 85 17:05:42 -8.908240 0.0000 BFGS: 86 17:05:42 -8.908240 0.0000 BFGS: 87 17:05:42 -8.908240 0.0000 BFGS: 88 17:05:42 -8.908240 0.0000 BFGS: 89 17:05:42 -8.908240 0.0000 BFGS: 90 17:05:42 -8.908240 0.0000 BFGS: 91 17:05:42 -8.908240 0.0000 BFGS: 92 17:05:42 -8.908240 0.0000 BFGS: 93 17:05:42 -8.908240 0.0000 BFGS: 94 17:05:42 -8.908240 0.0000 Minimization converged after 94 steps. Maximum force component: 3.614110782988933e-09 eV/Angstrom Maximum stress component: 3.8980407240195485e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.91666667 0.25 0.375 ] [0.58333333 0.75 0.875 ] [0.08333333 0.75 0.625 ] [0.41666667 0.25 0.125 ] [0.91666667 0.25 0.875 ] [0.58333333 0.75 0.375 ] [0.08333333 0.75 0.125 ] [0.41666667 0.25 0.625 ]] cellpar = Cell([[6.484307512248924, 1.7551301946115262e-36, 0.0], [-1.6178519918237714e-36, 6.134241768164315, 0.0], [0.0, 0.0, 7.487433371197602]]) forces = [[-6.54616136e-10 -3.78051837e-32 2.92742595e-09] [ 6.54616136e-10 3.78051837e-32 2.92742595e-09] [ 6.54616136e-10 3.78051837e-32 -2.92742595e-09] [-6.54616136e-10 -3.78051837e-32 -2.92742595e-09] [-2.05274810e-09 -5.55624509e-46 3.61411078e-09] [ 2.05274810e-09 5.67077756e-32 3.61411078e-09] [ 2.05274810e-09 3.78051837e-32 -3.61411078e-09] [-2.05274810e-09 -5.67077756e-32 -3.61411078e-09]] stress = [ 1.85372108e-11 -3.05263289e-12 -3.89804072e-11 0.00000000e+00 0.00000000e+00 5.60954701e-48] energy per atom = -1.1135299846053157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP8_62_2c, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.