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: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== 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 17:05:11 3.468696 1.6790 BFGS: 1 17:05:11 3.387024 1.6479 BFGS: 2 17:05:11 3.221876 1.5847 BFGS: 3 17:05:11 3.063372 1.5238 BFGS: 4 17:05:11 2.911261 1.4651 BFGS: 5 17:05:11 2.765302 1.4086 BFGS: 6 17:05:11 2.625262 1.3541 BFGS: 7 17:05:11 2.490919 1.3016 BFGS: 8 17:05:11 2.362058 1.2509 BFGS: 9 17:05:11 2.238471 1.2021 BFGS: 10 17:05:11 2.119960 1.1551 BFGS: 11 17:05:11 2.006333 1.1098 BFGS: 12 17:05:11 1.897406 1.0661 BFGS: 13 17:05:11 1.793002 1.0240 BFGS: 14 17:05:11 1.692951 0.9834 BFGS: 15 17:05:11 1.597087 0.9443 BFGS: 16 17:05:11 1.505252 0.9065 BFGS: 17 17:05:11 1.417294 0.8702 BFGS: 18 17:05:11 1.333067 0.8352 BFGS: 19 17:05:11 1.252429 0.8014 BFGS: 20 17:05:11 1.175245 0.7689 BFGS: 21 17:05:11 1.101382 0.7376 BFGS: 22 17:05:11 1.030716 0.7074 BFGS: 23 17:05:11 0.963124 0.6783 BFGS: 24 17:05:11 0.898489 0.6502 BFGS: 25 17:05:11 0.836700 0.6232 BFGS: 26 17:05:11 0.777646 0.5972 BFGS: 27 17:05:11 0.721224 0.5721 BFGS: 28 17:05:11 0.667332 0.5480 BFGS: 29 17:05:11 0.615873 0.5247 BFGS: 30 17:05:11 0.566755 0.5023 BFGS: 31 17:05:11 0.519886 0.4807 BFGS: 32 17:05:11 0.475180 0.4599 BFGS: 33 17:05:11 0.432553 0.4399 BFGS: 34 17:05:11 0.391924 0.4207 BFGS: 35 17:05:11 0.353216 0.4021 BFGS: 36 17:05:11 0.316353 0.3842 BFGS: 37 17:05:11 0.281265 0.3671 BFGS: 38 17:05:11 0.247880 0.3505 BFGS: 39 17:05:11 0.216132 0.3346 BFGS: 40 17:05:11 0.185956 0.3193 BFGS: 41 17:05:11 0.157290 0.3045 BFGS: 42 17:05:11 0.130075 0.2903 BFGS: 43 17:05:11 0.104251 0.2767 BFGS: 44 17:05:11 0.079765 0.2636 BFGS: 45 17:05:11 0.056561 0.2509 BFGS: 46 17:05:11 0.034588 0.2388 BFGS: 47 17:05:11 0.013797 0.2271 BFGS: 48 17:05:11 -0.005861 0.2159 BFGS: 49 17:05:11 -0.024432 0.2051 BFGS: 50 17:05:11 -0.041960 0.1948 BFGS: 51 17:05:11 -0.058489 0.1848 BFGS: 52 17:05:11 -0.074060 0.1753 BFGS: 53 17:05:11 -0.088712 0.1661 BFGS: 54 17:05:11 -0.102484 0.1573 BFGS: 55 17:05:12 -0.115413 0.1488 BFGS: 56 17:05:12 -0.127535 0.1407 BFGS: 57 17:05:12 -0.138884 0.1329 BFGS: 58 17:05:12 -0.149493 0.1254 BFGS: 59 17:05:12 -0.159393 0.1182 BFGS: 60 17:05:12 -0.168616 0.1113 BFGS: 61 17:05:12 -0.177191 0.1047 BFGS: 62 17:05:12 -0.185146 0.0984 BFGS: 63 17:05:12 -0.192509 0.0923 BFGS: 64 17:05:12 -0.199305 0.0865 BFGS: 65 17:05:12 -0.205561 0.0809 BFGS: 66 17:05:12 -0.211301 0.0756 BFGS: 67 17:05:12 -0.216548 0.0704 BFGS: 68 17:05:12 -0.221325 0.0656 BFGS: 69 17:05:12 -0.225654 0.0609 BFGS: 70 17:05:12 -0.229555 0.0564 BFGS: 71 17:05:12 -0.233049 0.0521 BFGS: 72 17:05:12 -0.236156 0.0480 BFGS: 73 17:05:12 -0.238893 0.0441 BFGS: 74 17:05:12 -0.241280 0.0404 BFGS: 75 17:05:12 -0.243332 0.0368 BFGS: 76 17:05:12 -0.245068 0.0334 BFGS: 77 17:05:12 -0.246503 0.0302 BFGS: 78 17:05:12 -0.247654 0.0271 BFGS: 79 17:05:12 -0.248534 0.0241 BFGS: 80 17:05:12 -0.249160 0.0213 BFGS: 81 17:05:12 -0.249546 0.0187 BFGS: 82 17:05:12 -0.249709 0.0161 BFGS: 83 17:05:12 -0.249724 0.0155 BFGS: 84 17:05:12 -0.249740 0.0151 BFGS: 85 17:05:12 -0.249799 0.0153 BFGS: 86 17:05:12 -0.249934 0.0160 BFGS: 87 17:05:12 -0.250236 0.0169 BFGS: 88 17:05:12 -0.250672 0.0176 BFGS: 89 17:05:12 -0.251251 0.0182 BFGS: 90 17:05:12 -0.251963 0.0187 BFGS: 91 17:05:12 -0.252793 0.0190 BFGS: 92 17:05:12 -0.253726 0.0193 BFGS: 93 17:05:12 -0.254748 0.0195 BFGS: 94 17:05:12 -0.255846 0.0196 BFGS: 95 17:05:12 -0.257008 0.0196 BFGS: 96 17:05:12 -0.258220 0.0195 BFGS: 97 17:05:12 -0.259469 0.0193 BFGS: 98 17:05:12 -0.260737 0.0189 BFGS: 99 17:05:12 -0.261942 0.0184 BFGS: 100 17:05:12 -0.263062 0.0178 BFGS: 101 17:05:12 -0.264095 0.0171 BFGS: 102 17:05:12 -0.265033 0.0163 BFGS: 103 17:05:12 -0.265870 0.0153 BFGS: 104 17:05:12 -0.266599 0.0142 BFGS: 105 17:05:12 -0.267211 0.0130 BFGS: 106 17:05:12 -0.267699 0.0116 BFGS: 107 17:05:12 -0.268054 0.0101 BFGS: 108 17:05:12 -0.268268 0.0084 BFGS: 109 17:05:12 -0.268337 0.0076 BFGS: 110 17:05:12 -0.268352 0.0076 BFGS: 111 17:05:12 -0.268419 0.0073 BFGS: 112 17:05:12 -0.268441 0.0073 BFGS: 113 17:05:12 -0.268478 0.0073 BFGS: 114 17:05:12 -0.268586 0.0071 BFGS: 115 17:05:12 -0.268808 0.0068 BFGS: 116 17:05:12 -0.269198 0.0063 BFGS: 117 17:05:12 -0.269513 0.0060 BFGS: 118 17:05:12 -0.269663 0.0059 BFGS: 119 17:05:12 -0.269744 0.0059 BFGS: 120 17:05:12 -0.269768 0.0059 BFGS: 121 17:05:12 -0.269769 0.0059 BFGS: 122 17:05:12 -0.269774 0.0059 BFGS: 123 17:05:12 -0.269781 0.0059 BFGS: 124 17:05:12 -0.269803 0.0058 BFGS: 125 17:05:12 -0.269855 0.0056 BFGS: 126 17:05:12 -0.269975 0.0050 BFGS: 127 17:05:12 -0.270190 0.0036 BFGS: 128 17:05:12 -0.270410 0.0027 BFGS: 129 17:05:12 -0.270559 0.0023 BFGS: 130 17:05:12 -0.270587 0.0018 BFGS: 131 17:05:12 -0.270590 0.0017 BFGS: 132 17:05:12 -0.270591 0.0016 BFGS: 133 17:05:12 -0.270592 0.0016 BFGS: 134 17:05:12 -0.270594 0.0015 BFGS: 135 17:05:12 -0.270599 0.0014 BFGS: 136 17:05:12 -0.270612 0.0013 BFGS: 137 17:05:12 -0.270641 0.0016 BFGS: 138 17:05:12 -0.270696 0.0018 BFGS: 139 17:05:12 -0.270763 0.0014 BFGS: 140 17:05:12 -0.270802 0.0011 BFGS: 141 17:05:12 -0.270812 0.0009 BFGS: 142 17:05:12 -0.270813 0.0009 BFGS: 143 17:05:12 -0.270813 0.0009 BFGS: 144 17:05:12 -0.270813 0.0009 BFGS: 145 17:05:12 -0.270814 0.0008 BFGS: 146 17:05:12 -0.270816 0.0008 BFGS: 147 17:05:12 -0.270820 0.0007 BFGS: 148 17:05:12 -0.270828 0.0005 BFGS: 149 17:05:12 -0.270838 0.0003 BFGS: 150 17:05:12 -0.270843 0.0002 BFGS: 151 17:05:12 -0.270844 0.0001 BFGS: 152 17:05:12 -0.270845 0.0000 BFGS: 153 17:05:12 -0.270845 0.0000 BFGS: 154 17:05:12 -0.270845 0.0000 BFGS: 155 17:05:12 -0.270845 0.0000 BFGS: 156 17:05:12 -0.270845 0.0000 BFGS: 157 17:05:12 -0.270845 0.0000 BFGS: 158 17:05:12 -0.270845 0.0000 BFGS: 159 17:05:12 -0.270845 0.0000 BFGS: 160 17:05:12 -0.270845 0.0000 BFGS: 161 17:05:12 -0.270845 0.0000 BFGS: 162 17:05:12 -0.270845 0.0000 BFGS: 163 17:05:12 -0.270845 0.0000 BFGS: 164 17:05:12 -0.270845 0.0000 Minimization converged after 164 steps. Maximum force component: 5.098075685888974e-09 eV/Angstrom Maximum stress component: 1.9340628213849978e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.91666668 0.25 0.375 ] [0.58333332 0.75 0.875 ] [0.08333332 0.75 0.625 ] [0.41666668 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([[8.586056823735198, -3.8178470605424434e-36, 0.0], [1.1624820434940412e-36, 8.089954670111739, 0.0], [0.0, 0.0, 9.914324564768632]]) forces = [[-5.09807569e-09 2.26689314e-45 -2.10768950e-09] [ 5.09807569e-09 -6.23227438e-33 -2.10768950e-09] [ 5.09807569e-09 -2.26689314e-45 2.10768950e-09] [-5.09807569e-09 6.23227438e-33 2.10768950e-09] [ 1.59713611e-10 -6.23227438e-33 -2.11379319e-09] [-1.59713611e-10 6.23227438e-33 -2.11379319e-09] [-1.59713611e-10 6.23227438e-33 2.11379319e-09] [ 1.59713611e-10 -6.23227438e-33 2.11379319e-09]] stress = [ 1.93406282e-11 1.79437058e-11 -9.24136162e-12 0.00000000e+00 0.00000000e+00 -1.38634284e-36] energy per atom = -0.03385558038156205 =============================================== 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.