element(s): ['C', 'N'] AFLOW prototype label: AB2_hP6_164_c_2d Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.363', '4.5256877', '0.073825071', '0.46689141', '0.87828925'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0. 0. 0.07382507] [0.33333333 0.66666667 0.53310859] [0.33333333 0.66666667 0.12171075]] spacegroup = 164 cell = [[2.363, 0, 0], [-1.1815, 2.0464180291426, 0], [0, 0, 10.6942]] ========================================= Step Time Energy fmax BFGS: 0 15:12:54 -106.436955 25.164746 BFGS: 1 15:12:54 -110.603110 17.951425 BFGS: 2 15:12:54 -112.943749 15.190135 BFGS: 3 15:12:54 -114.462117 9.121421 BFGS: 4 15:12:54 -115.526196 8.472245 BFGS: 5 15:12:54 -116.560715 8.273131 BFGS: 6 15:12:54 -117.591817 8.607611 BFGS: 7 15:12:54 -118.601476 12.908048 BFGS: 8 15:12:54 -119.596847 17.751659 BFGS: 9 15:12:54 -120.568885 22.832890 BFGS: 10 15:12:54 -121.526750 28.918043 BFGS: 11 15:12:54 -122.463490 35.438598 BFGS: 12 15:12:54 -123.394780 41.907197 BFGS: 13 15:12:54 -124.312475 49.715682 BFGS: 14 15:12:54 -125.229008 57.779689 BFGS: 15 15:12:54 -126.147263 66.915857 BFGS: 16 15:12:54 -127.086702 74.984856 BFGS: 17 15:12:54 -128.067849 90.796199 BFGS: 18 15:12:54 -129.048510 108.286838 BFGS: 19 15:12:54 -130.030495 127.548107 BFGS: 20 15:12:54 -131.016552 148.834648 BFGS: 21 15:12:54 -131.994537 172.847529 BFGS: 22 15:12:54 -132.954622 199.407080 BFGS: 23 15:12:54 -133.883403 229.121098 BFGS: 24 15:12:54 -134.788093 260.700767 BFGS: 25 15:12:54 -135.642698 296.932605 BFGS: 26 15:12:54 -136.458659 331.825749 BFGS: 27 15:12:55 -137.198319 374.736549 BFGS: 28 15:12:55 -137.893889 414.316233 BFGS: 29 15:12:55 -138.514824 460.139796 BFGS: 30 15:12:55 -139.079367 504.623232 BFGS: 31 15:12:55 -139.584430 553.088908 BFGS: 32 15:12:55 -140.045335 601.292926 BFGS: 33 15:12:55 -140.482516 653.106507 BFGS: 34 15:12:55 -140.950043 703.715422 BFGS: 35 15:12:55 -141.505542 758.009026 BFGS: 36 15:12:55 -142.211472 809.522828 BFGS: 37 15:12:55 -143.094792 864.865964 BFGS: 38 15:12:55 -144.218217 913.804463 BFGS: 39 15:12:55 -145.550956 968.732067 BFGS: 40 15:12:55 -147.220867 1011.449143 BFGS: 41 15:12:55 -149.182597 1062.687007 BFGS: 42 15:12:55 -151.689185 1092.410678 BFGS: 43 15:12:55 -154.676075 1132.173918 BFGS: 44 15:12:56 -158.713547 1138.162235 BFGS: 45 15:12:56 -163.792206 1150.381544 BFGS: 46 15:12:56 -171.272675 1108.976169 BFGS: 47 15:12:56 -181.542457 1059.478272 BFGS: 48 15:12:56 -199.431031 902.482704 BFGS: 49 15:12:56 -218.611415 763.182356 BFGS: 50 15:12:56 -233.092438 653.642225 BFGS: 51 15:12:56 -246.171384 573.102742 BFGS: 52 15:12:56 -255.816778 514.201330 BFGS: 53 15:12:57 -263.752609 468.851085 BFGS: 54 15:12:57 -270.184961 433.235902 BFGS: 55 15:12:57 -275.622461 404.138809 BFGS: 56 15:12:57 -280.344738 379.503584 BFGS: 57 15:12:57 -284.455766 358.840518 BFGS: 58 15:12:57 -288.199232 340.371494 BFGS: 59 15:12:57 -291.648781 323.799661 BFGS: 60 15:12:57 -294.852696 309.039908 BFGS: 61 15:12:57 -297.863542 296.051999 BFGS: 62 15:12:57 -300.685554 284.980918 BFGS: 63 15:12:57 -303.429522 275.211874 BFGS: 64 15:12:58 -306.163097 266.530965 BFGS: 65 15:12:58 -309.219985 256.620749 BFGS: 66 15:12:58 -312.578091 246.021580 BFGS: 67 15:12:58 -316.344213 234.600186 BFGS: 68 15:12:58 -320.516058 222.814050 BFGS: 69 15:12:58 -325.129197 210.868122 BFGS: 70 15:12:58 -330.148074 199.184654 BFGS: 71 15:12:58 -335.636701 187.839086 BFGS: 72 15:12:58 -341.602309 176.940138 BFGS: 73 15:12:58 -348.023224 166.660274 BFGS: 74 15:12:58 -354.835799 157.249049 BFGS: 75 15:12:59 -361.969945 148.701312 BFGS: 76 15:12:59 -369.167814 145.583384 BFGS: 77 15:12:59 -376.146153 143.352686 BFGS: 78 15:12:59 -382.964984 138.824250 BFGS: 79 15:12:59 -389.552642 129.654565 BFGS: 80 15:12:59 -395.607319 114.229968 BFGS: 81 15:12:59 -400.427714 97.260284 BFGS: 82 15:12:59 -402.792528 81.217448 BFGS: 83 15:12:59 -405.329550 61.392621 BFGS: 84 15:12:59 -406.303265 53.194710 BFGS: 85 15:12:59 -407.203556 46.868960 BFGS: 86 15:13:00 -407.889455 42.030208 BFGS: 87 15:13:00 -408.135842 39.852494 BFGS: 88 15:13:00 -408.236859 39.558649 BFGS: 89 15:13:00 -408.447708 38.591647 BFGS: 90 15:13:00 -408.723276 34.858361 BFGS: 91 15:13:00 -409.174713 24.589216 BFGS: 92 15:13:01 -409.642615 11.782278 BFGS: 93 15:13:01 -409.894175 4.131083 BFGS: 94 15:13:01 -409.924281 0.463556 BFGS: 95 15:13:01 -409.924728 0.026715 BFGS: 96 15:13:01 -409.924729 0.002364 BFGS: 97 15:13:01 -409.924729 0.000507 BFGS: 98 15:13:01 -409.924729 0.000033 BFGS: 99 15:13:01 -409.924729 0.000007 BFGS: 100 15:13:02 -409.924729 0.000001 BFGS: 101 15:13:02 -409.924729 0.000000 BFGS: 102 15:13:02 -409.924729 0.000000 BFGS: 103 15:13:02 -409.924729 0.000000 BFGS: 104 15:13:02 -409.924729 0.000000 Minimization converged after 104 steps. Maximum force component: 2.176171440625849e-09 eV/Angstrom Maximum stress component: 8.135215322004726e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[6.22667889e-30 1.93112944e-30 9.98180565e-02] [0.00000000e+00 0.00000000e+00 9.00181943e-01] [3.33333333e-01 6.66666667e-01 5.78285268e-01] [6.66666667e-01 3.33333333e-01 4.21714732e-01] [3.33333333e-01 6.66666667e-01 2.64912287e-01] [6.66666667e-01 3.33333333e-01 7.35087713e-01]] cellpar = Cell([[1.4150756965373394, 7.448991989004202e-17, 3.0990216100974376e-16], [-0.7075378482686697, 1.2254915014792935, 3.0113512072544064e-15], [2.2260026744429678e-15, 2.5174613968586458e-14, 7.1216616613064145]]) forces = [[-4.13257421e-25 -4.67366736e-24 -1.32213656e-09] [ 4.13257421e-25 4.67366736e-24 1.32213656e-09] [-6.80201290e-25 -7.69262548e-24 -2.17617144e-09] [ 6.80201290e-25 7.69262548e-24 2.17617144e-09] [-6.55325383e-25 -7.41129547e-24 -2.09658583e-09] [ 6.55325383e-25 7.41129547e-24 2.09658583e-09]] stress = [ 2.47542410e-10 2.47542410e-10 -8.13521532e-10 2.91988031e-24 -2.83162835e-24 -8.58396429e-26] energy per atom = -68.32078813944854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0