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_001 ==== 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 09:47:35 -8.277198 0.775721 BFGS: 1 09:47:35 -8.286481 0.767657 BFGS: 2 09:47:35 -8.327017 0.731805 BFGS: 3 09:47:35 -8.365424 0.696761 BFGS: 4 09:47:35 -8.401761 0.662514 BFGS: 5 09:47:35 -8.436091 0.629053 BFGS: 6 09:47:35 -8.468472 0.596367 BFGS: 7 09:47:35 -8.498961 0.564446 BFGS: 8 09:47:35 -8.527616 0.533280 BFGS: 9 09:47:35 -8.554492 0.502861 BFGS: 10 09:47:35 -8.579644 0.473181 BFGS: 11 09:47:35 -8.603124 0.444232 BFGS: 12 09:47:35 -8.624988 0.416007 BFGS: 13 09:47:35 -8.645285 0.388499 BFGS: 14 09:47:35 -8.664070 0.361702 BFGS: 15 09:47:35 -8.681393 0.335612 BFGS: 16 09:47:35 -8.697306 0.310222 BFGS: 17 09:47:35 -8.711860 0.285528 BFGS: 18 09:47:35 -8.725108 0.261526 BFGS: 19 09:47:35 -8.737101 0.238213 BFGS: 20 09:47:35 -8.747891 0.215586 BFGS: 21 09:47:35 -8.757534 0.193642 BFGS: 22 09:47:35 -8.766084 0.172381 BFGS: 23 09:47:35 -8.773600 0.178958 BFGS: 24 09:47:35 -8.780142 0.186020 BFGS: 25 09:47:35 -8.785776 0.192679 BFGS: 26 09:47:35 -8.790575 0.198925 BFGS: 27 09:47:35 -8.794619 0.204743 BFGS: 28 09:47:35 -8.798006 0.210101 BFGS: 29 09:47:35 -8.800850 0.214949 BFGS: 30 09:47:35 -8.803300 0.219209 BFGS: 31 09:47:35 -8.805542 0.222765 BFGS: 32 09:47:35 -8.807804 0.225467 BFGS: 33 09:47:35 -8.810327 0.227151 BFGS: 34 09:47:35 -8.813326 0.227670 BFGS: 35 09:47:35 -8.816964 0.226905 BFGS: 36 09:47:35 -8.821348 0.224751 BFGS: 37 09:47:35 -8.826546 0.221076 BFGS: 38 09:47:35 -8.832601 0.215692 BFGS: 39 09:47:35 -8.839539 0.208300 BFGS: 40 09:47:35 -8.847383 0.198412 BFGS: 41 09:47:35 -8.856030 0.185422 BFGS: 42 09:47:35 -8.864337 0.170525 BFGS: 43 09:47:36 -8.872277 0.153656 BFGS: 44 09:47:36 -8.879804 0.134702 BFGS: 45 09:47:36 -8.886851 0.113474 BFGS: 46 09:47:36 -8.893316 0.089670 BFGS: 47 09:47:36 -8.899041 0.062754 BFGS: 48 09:47:36 -8.903732 0.045687 BFGS: 49 09:47:36 -8.906137 0.026825 BFGS: 50 09:47:36 -8.907006 0.019344 BFGS: 51 09:47:36 -8.907392 0.019297 BFGS: 52 09:47:36 -8.907487 0.015752 BFGS: 53 09:47:36 -8.907501 0.014015 BFGS: 54 09:47:36 -8.907514 0.012876 BFGS: 55 09:47:36 -8.907553 0.012667 BFGS: 56 09:47:36 -8.907629 0.014659 BFGS: 57 09:47:36 -8.907761 0.014855 BFGS: 58 09:47:36 -8.907889 0.011172 BFGS: 59 09:47:36 -8.907947 0.006157 BFGS: 60 09:47:36 -8.907961 0.006843 BFGS: 61 09:47:36 -8.907968 0.007674 BFGS: 62 09:47:36 -8.907984 0.008685 BFGS: 63 09:47:36 -8.908019 0.009496 BFGS: 64 09:47:36 -8.908084 0.009059 BFGS: 65 09:47:36 -8.908162 0.006040 BFGS: 66 09:47:36 -8.908208 0.002435 BFGS: 67 09:47:36 -8.908218 0.002199 BFGS: 68 09:47:36 -8.908219 0.002092 BFGS: 69 09:47:36 -8.908219 0.002044 BFGS: 70 09:47:36 -8.908220 0.001915 BFGS: 71 09:47:36 -8.908223 0.001700 BFGS: 72 09:47:36 -8.908228 0.001322 BFGS: 73 09:47:36 -8.908234 0.000909 BFGS: 74 09:47:36 -8.908238 0.000586 BFGS: 75 09:47:36 -8.908239 0.000344 BFGS: 76 09:47:36 -8.908239 0.000295 BFGS: 77 09:47:36 -8.908239 0.000286 BFGS: 78 09:47:36 -8.908239 0.000269 BFGS: 79 09:47:36 -8.908239 0.000236 BFGS: 80 09:47:36 -8.908240 0.000171 BFGS: 81 09:47:36 -8.908240 0.000165 BFGS: 82 09:47:36 -8.908240 0.000106 BFGS: 83 09:47:36 -8.908240 0.000030 BFGS: 84 09:47:36 -8.908240 0.000008 BFGS: 85 09:47:36 -8.908240 0.000006 BFGS: 86 09:47:37 -8.908240 0.000006 BFGS: 87 09:47:37 -8.908240 0.000006 BFGS: 88 09:47:37 -8.908240 0.000005 BFGS: 89 09:47:37 -8.908240 0.000005 BFGS: 90 09:47:37 -8.908240 0.000003 BFGS: 91 09:47:37 -8.908240 0.000001 BFGS: 92 09:47:37 -8.908240 0.000000 BFGS: 93 09:47:37 -8.908240 0.000000 BFGS: 94 09:47:37 -8.908240 0.000000 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.