element(s): ['N'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2753', '1.6578954', '0.32853587'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.33333333 0.66666667 0.32853587]] spacegroup = 194 cell = [[4.2753, 0, 0], [-2.13765, 3.7025184087996, 0], [0, 0, 7.088]] ========================================= Step Time Energy fmax BFGS: 0 15:34:41 192.615444 1496.376545 BFGS: 1 15:34:41 21.319463 348.711371 BFGS: 2 15:34:41 16.443343 317.813266 BFGS: 3 15:34:41 3.287230 224.025287 BFGS: 4 15:34:41 -7.705273 139.579359 BFGS: 5 15:34:41 -14.768055 78.672375 BFGS: 6 15:34:41 -18.786294 36.212037 BFGS: 7 15:34:41 -20.288576 13.020059 BFGS: 8 15:34:41 -20.624816 3.489334 BFGS: 9 15:34:41 -20.705281 1.214826 BFGS: 10 15:34:41 -20.768920 2.782929 BFGS: 11 15:34:42 -20.851063 4.505631 BFGS: 12 15:34:42 -20.941112 5.750757 BFGS: 13 15:34:42 -21.105163 5.666167 BFGS: 14 15:34:42 -21.318123 5.004167 BFGS: 15 15:34:42 -21.553127 4.535184 BFGS: 16 15:34:42 -21.807399 4.259611 BFGS: 17 15:34:42 -22.082118 4.022151 BFGS: 18 15:34:42 -22.380436 3.838492 BFGS: 19 15:34:42 -22.706501 3.713382 BFGS: 20 15:34:42 -23.065010 3.646595 BFGS: 21 15:34:42 -23.461105 3.636810 BFGS: 22 15:34:42 -23.900447 3.683487 BFGS: 23 15:34:42 -24.389360 3.787491 BFGS: 24 15:34:42 -24.940332 4.034541 BFGS: 25 15:34:42 -25.564974 4.384406 BFGS: 26 15:34:42 -26.271467 4.923067 BFGS: 27 15:34:42 -27.066700 5.538406 BFGS: 28 15:34:42 -27.972758 6.357658 BFGS: 29 15:34:42 -28.994000 7.178431 BFGS: 30 15:34:42 -30.153108 8.124342 BFGS: 31 15:34:42 -31.473585 9.346931 BFGS: 32 15:34:42 -32.972838 10.617871 BFGS: 33 15:34:42 -34.688305 12.215498 BFGS: 34 15:34:42 -36.646162 13.933338 BFGS: 35 15:34:42 -38.899040 16.121181 BFGS: 36 15:34:43 -41.492733 18.502680 BFGS: 37 15:34:43 -44.485048 21.239050 BFGS: 38 15:34:43 -47.913588 24.563567 BFGS: 39 15:34:43 -51.858883 28.299883 BFGS: 40 15:34:43 -56.397235 32.752537 BFGS: 41 15:34:43 -61.625975 37.764930 BFGS: 42 15:34:43 -67.635841 43.701702 BFGS: 43 15:34:43 -74.546676 50.341222 BFGS: 44 15:34:43 -82.431377 57.833057 BFGS: 45 15:34:43 -91.419222 66.148821 BFGS: 46 15:34:43 -101.596955 75.446887 BFGS: 47 15:34:43 -113.189146 84.783021 BFGS: 48 15:34:43 -124.635631 92.067565 BFGS: 49 15:34:43 -130.419465 93.304623 BFGS: 50 15:34:43 -138.318348 93.710088 BFGS: 51 15:34:43 -145.489272 90.008579 BFGS: 52 15:34:44 -152.568152 79.752699 BFGS: 53 15:34:44 -158.511736 64.878828 BFGS: 54 15:34:44 -163.757806 120.291950 BFGS: 55 15:34:44 -169.342675 202.272677 BFGS: 56 15:34:44 -177.050978 179.692686 BFGS: 57 15:34:44 -191.482522 144.868205 BFGS: 58 15:34:44 -203.540882 147.446203 BFGS: 59 15:34:44 -214.554788 167.757929 BFGS: 60 15:34:44 -225.685206 183.236359 BFGS: 61 15:34:44 -235.307305 194.514671 BFGS: 62 15:34:45 -244.925092 201.283555 BFGS: 63 15:34:45 -254.301141 201.413488 BFGS: 64 15:34:45 -263.772115 190.041746 BFGS: 65 15:34:46 -273.421133 153.257287 BFGS: 66 15:34:46 -280.289164 79.057842 BFGS: 67 15:34:46 -281.256423 74.952178 BFGS: 68 15:34:46 -283.711511 52.277443 BFGS: 69 15:34:47 -285.132452 44.128040 BFGS: 70 15:34:47 -286.944366 41.507556 BFGS: 71 15:34:47 -288.558897 24.773030 BFGS: 72 15:34:47 -288.909483 4.666618 BFGS: 73 15:34:48 -288.931100 0.368782 BFGS: 74 15:34:48 -288.931234 0.005391 BFGS: 75 15:34:48 -288.931234 0.000412 BFGS: 76 15:34:48 -288.931234 0.000027 BFGS: 77 15:34:48 -288.931234 0.000001 BFGS: 78 15:34:48 -288.931234 0.000000 BFGS: 79 15:34:48 -288.931234 0.000000 Minimization converged after 79 steps. Maximum force component: 3.9135633053471655e-10 eV/Angstrom Maximum stress component: 2.4384855206243165e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.3850998 ] [0.66666666 0.33333334 0.8850998 ] [0.66666666 0.33333334 0.6149002 ] [0.33333333 0.66666667 0.1149002 ]] cellpar = Cell([[1.3754049565419266, 1.278216470239485e-16, 1.390728331100177e-31], [-0.6877024782709633, 1.191135632856335, 2.7828461834350367e-31], [4.701433846250838e-31, 1.359104023263386e-30, 4.951613296763386]]) forces = [[ 7.23335466e-30 1.25285378e-29 -3.91356331e-10] [ 5.78668373e-30 -1.07417779e-40 -3.91356331e-10] [-1.44667093e-30 -2.50570756e-30 3.91356331e-10] [-5.78668373e-30 -1.00228302e-29 3.91356331e-10]] stress = [ 2.43848552e-10 2.43848552e-10 1.46736787e-10 6.24164799e-31 -2.66158171e-39 -1.57635462e-27] energy per atom = -72.23280845086647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0