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 16:16:51 3.468696 1.679009 BFGS: 1 16:16:51 3.387024 1.647864 BFGS: 2 16:16:51 3.221876 1.584698 BFGS: 3 16:16:51 3.063372 1.523821 BFGS: 4 16:16:51 2.911261 1.465150 BFGS: 5 16:16:51 2.765302 1.408602 BFGS: 6 16:16:51 2.625262 1.354100 BFGS: 7 16:16:51 2.490919 1.301570 BFGS: 8 16:16:51 2.362058 1.250940 BFGS: 9 16:16:51 2.238471 1.202140 BFGS: 10 16:16:51 2.119960 1.155105 BFGS: 11 16:16:51 2.006333 1.109771 BFGS: 12 16:16:51 1.897406 1.066077 BFGS: 13 16:16:51 1.793002 1.023963 BFGS: 14 16:16:51 1.692951 0.983372 BFGS: 15 16:16:51 1.597087 0.944251 BFGS: 16 16:16:51 1.505252 0.906547 BFGS: 17 16:16:51 1.417294 0.870209 BFGS: 18 16:16:51 1.333067 0.835188 BFGS: 19 16:16:51 1.252429 0.801439 BFGS: 20 16:16:51 1.175245 0.768915 BFGS: 21 16:16:51 1.101382 0.737573 BFGS: 22 16:16:51 1.030716 0.707373 BFGS: 23 16:16:51 0.963124 0.678272 BFGS: 24 16:16:51 0.898489 0.650234 BFGS: 25 16:16:51 0.836700 0.623219 BFGS: 26 16:16:51 0.777646 0.597193 BFGS: 27 16:16:51 0.721224 0.572121 BFGS: 28 16:16:51 0.667332 0.547969 BFGS: 29 16:16:51 0.615873 0.524705 BFGS: 30 16:16:51 0.566755 0.502298 BFGS: 31 16:16:51 0.519886 0.480718 BFGS: 32 16:16:51 0.475180 0.459936 BFGS: 33 16:16:51 0.432553 0.439924 BFGS: 34 16:16:51 0.391924 0.420655 BFGS: 35 16:16:51 0.353216 0.402103 BFGS: 36 16:16:51 0.316353 0.384244 BFGS: 37 16:16:51 0.281265 0.367053 BFGS: 38 16:16:51 0.247880 0.350506 BFGS: 39 16:16:51 0.216132 0.334582 BFGS: 40 16:16:51 0.185956 0.319258 BFGS: 41 16:16:51 0.157290 0.304514 BFGS: 42 16:16:51 0.130075 0.290329 BFGS: 43 16:16:51 0.104251 0.276684 BFGS: 44 16:16:51 0.079765 0.263560 BFGS: 45 16:16:51 0.056561 0.250939 BFGS: 46 16:16:51 0.034588 0.238802 BFGS: 47 16:16:51 0.013797 0.227135 BFGS: 48 16:16:51 -0.005861 0.215918 BFGS: 49 16:16:51 -0.024432 0.205138 BFGS: 50 16:16:51 -0.041960 0.194779 BFGS: 51 16:16:51 -0.058489 0.184825 BFGS: 52 16:16:51 -0.074060 0.175263 BFGS: 53 16:16:51 -0.088712 0.166078 BFGS: 54 16:16:51 -0.102484 0.157258 BFGS: 55 16:16:51 -0.115413 0.148789 BFGS: 56 16:16:51 -0.127535 0.140659 BFGS: 57 16:16:51 -0.138884 0.132857 BFGS: 58 16:16:51 -0.149493 0.125369 BFGS: 59 16:16:51 -0.159393 0.118186 BFGS: 60 16:16:51 -0.168616 0.111296 BFGS: 61 16:16:51 -0.177191 0.104689 BFGS: 62 16:16:51 -0.185146 0.098355 BFGS: 63 16:16:51 -0.192509 0.092283 BFGS: 64 16:16:51 -0.199305 0.086466 BFGS: 65 16:16:51 -0.205561 0.080893 BFGS: 66 16:16:51 -0.211301 0.075556 BFGS: 67 16:16:51 -0.216548 0.070446 BFGS: 68 16:16:51 -0.221325 0.065555 BFGS: 69 16:16:51 -0.225654 0.060876 BFGS: 70 16:16:51 -0.229555 0.056400 BFGS: 71 16:16:51 -0.233049 0.052120 BFGS: 72 16:16:51 -0.236156 0.048029 BFGS: 73 16:16:51 -0.238893 0.044121 BFGS: 74 16:16:51 -0.241280 0.040388 BFGS: 75 16:16:51 -0.243332 0.036824 BFGS: 76 16:16:51 -0.245068 0.033423 BFGS: 77 16:16:51 -0.246503 0.030179 BFGS: 78 16:16:51 -0.247654 0.027087 BFGS: 79 16:16:51 -0.248534 0.024141 BFGS: 80 16:16:51 -0.249160 0.021336 BFGS: 81 16:16:51 -0.249546 0.018668 BFGS: 82 16:16:51 -0.249709 0.016135 BFGS: 83 16:16:51 -0.249724 0.015542 BFGS: 84 16:16:51 -0.249740 0.015135 BFGS: 85 16:16:51 -0.249799 0.015298 BFGS: 86 16:16:51 -0.249934 0.015978 BFGS: 87 16:16:51 -0.250236 0.016854 BFGS: 88 16:16:51 -0.250672 0.017579 BFGS: 89 16:16:51 -0.251251 0.018174 BFGS: 90 16:16:51 -0.251963 0.018657 BFGS: 91 16:16:51 -0.252793 0.019039 BFGS: 92 16:16:51 -0.253726 0.019327 BFGS: 93 16:16:51 -0.254748 0.019521 BFGS: 94 16:16:51 -0.255846 0.019620 BFGS: 95 16:16:51 -0.257008 0.019618 BFGS: 96 16:16:51 -0.258220 0.019507 BFGS: 97 16:16:51 -0.259469 0.019277 BFGS: 98 16:16:51 -0.260737 0.018912 BFGS: 99 16:16:51 -0.261942 0.018426 BFGS: 100 16:16:51 -0.263062 0.017822 BFGS: 101 16:16:51 -0.264095 0.017101 BFGS: 102 16:16:51 -0.265033 0.016260 BFGS: 103 16:16:51 -0.265870 0.015295 BFGS: 104 16:16:51 -0.266599 0.014202 BFGS: 105 16:16:51 -0.267211 0.012973 BFGS: 106 16:16:51 -0.267699 0.011601 BFGS: 107 16:16:51 -0.268054 0.010073 BFGS: 108 16:16:51 -0.268268 0.008371 BFGS: 109 16:16:51 -0.268337 0.007641 BFGS: 110 16:16:51 -0.268352 0.007611 BFGS: 111 16:16:51 -0.268419 0.007311 BFGS: 112 16:16:51 -0.268441 0.007331 BFGS: 113 16:16:51 -0.268478 0.007274 BFGS: 114 16:16:51 -0.268586 0.007089 BFGS: 115 16:16:51 -0.268808 0.006762 BFGS: 116 16:16:51 -0.269198 0.006311 BFGS: 117 16:16:51 -0.269513 0.006047 BFGS: 118 16:16:51 -0.269663 0.005946 BFGS: 119 16:16:51 -0.269744 0.005896 BFGS: 120 16:16:51 -0.269768 0.005877 BFGS: 121 16:16:51 -0.269769 0.005876 BFGS: 122 16:16:51 -0.269774 0.005882 BFGS: 123 16:16:51 -0.269781 0.005880 BFGS: 124 16:16:51 -0.269803 0.005825 BFGS: 125 16:16:51 -0.269855 0.005616 BFGS: 126 16:16:51 -0.269975 0.004990 BFGS: 127 16:16:51 -0.270190 0.003643 BFGS: 128 16:16:51 -0.270410 0.002715 BFGS: 129 16:16:51 -0.270559 0.002253 BFGS: 130 16:16:51 -0.270587 0.001824 BFGS: 131 16:16:51 -0.270590 0.001653 BFGS: 132 16:16:51 -0.270591 0.001622 BFGS: 133 16:16:51 -0.270592 0.001578 BFGS: 134 16:16:51 -0.270594 0.001510 BFGS: 135 16:16:51 -0.270599 0.001390 BFGS: 136 16:16:51 -0.270612 0.001299 BFGS: 137 16:16:51 -0.270641 0.001639 BFGS: 138 16:16:51 -0.270696 0.001783 BFGS: 139 16:16:51 -0.270763 0.001355 BFGS: 140 16:16:51 -0.270802 0.001120 BFGS: 141 16:16:51 -0.270812 0.000915 BFGS: 142 16:16:51 -0.270813 0.000886 BFGS: 143 16:16:51 -0.270813 0.000881 BFGS: 144 16:16:51 -0.270813 0.000866 BFGS: 145 16:16:52 -0.270814 0.000839 BFGS: 146 16:16:52 -0.270816 0.000780 BFGS: 147 16:16:52 -0.270820 0.000665 BFGS: 148 16:16:52 -0.270828 0.000470 BFGS: 149 16:16:52 -0.270838 0.000296 BFGS: 150 16:16:52 -0.270843 0.000180 BFGS: 151 16:16:52 -0.270844 0.000064 BFGS: 152 16:16:52 -0.270845 0.000039 BFGS: 153 16:16:52 -0.270845 0.000040 BFGS: 154 16:16:52 -0.270845 0.000040 BFGS: 155 16:16:52 -0.270845 0.000041 BFGS: 156 16:16:52 -0.270845 0.000041 BFGS: 157 16:16:52 -0.270845 0.000041 BFGS: 158 16:16:52 -0.270845 0.000038 BFGS: 159 16:16:52 -0.270845 0.000029 BFGS: 160 16:16:52 -0.270845 0.000014 BFGS: 161 16:16:52 -0.270845 0.000005 BFGS: 162 16:16:52 -0.270845 0.000001 BFGS: 163 16:16:52 -0.270845 0.000000 BFGS: 164 16:16:52 -0.270845 0.000000 Minimization converged after 164 steps. Maximum force component: 5.098075655998899e-09 eV/Angstrom Maximum stress component: 1.9340629121245455e-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([[8.5860568237352, -1.362263187917728e-36, 0.0], [3.953048336609655e-37, 8.089954670111739, 0.0], [0.0, 0.0, 9.914324564768632]]) forces = [[-5.09807566e-09 1.55806859e-33 -2.10768956e-09] [ 5.09807566e-09 1.55806859e-33 -2.10768956e-09] [ 5.09807566e-09 -8.08860335e-46 2.10768956e-09] [-5.09807566e-09 1.55806859e-33 2.10768956e-09] [ 1.59713585e-10 -7.79034297e-34 -2.11379323e-09] [-1.59713585e-10 -3.89517149e-33 -2.11379323e-09] [-1.59713585e-10 1.55806859e-33 2.11379323e-09] [ 1.59713585e-10 -7.79034297e-34 2.11379323e-09]] stress = [ 1.93406291e-11 1.79437076e-11 -9.24136110e-12 0.00000000e+00 0.00000000e+00 2.77268568e-36] energy per atom = -0.03385558038156204 =============================================== 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.