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 15:28:26 192.615444 1496.3765 BFGS: 1 15:28:26 21.319463 348.7114 BFGS: 2 15:28:26 16.443343 317.8133 BFGS: 3 15:28:26 3.287230 224.0253 BFGS: 4 15:28:26 -7.705273 139.5794 BFGS: 5 15:28:26 -14.768055 78.6724 BFGS: 6 15:28:26 -18.786294 36.2120 BFGS: 7 15:28:26 -20.288576 13.0201 BFGS: 8 15:28:26 -20.624816 3.4893 BFGS: 9 15:28:26 -20.705281 1.2148 BFGS: 10 15:28:26 -20.768920 2.7829 BFGS: 11 15:28:26 -20.851063 4.5056 BFGS: 12 15:28:26 -20.941112 5.7508 BFGS: 13 15:28:26 -21.105163 5.6662 BFGS: 14 15:28:26 -21.318123 5.0042 BFGS: 15 15:28:26 -21.553127 4.5352 BFGS: 16 15:28:26 -21.807399 4.2596 BFGS: 17 15:28:26 -22.082118 4.0222 BFGS: 18 15:28:26 -22.380436 3.8385 BFGS: 19 15:28:26 -22.706501 3.7134 BFGS: 20 15:28:26 -23.065010 3.6466 BFGS: 21 15:28:26 -23.461105 3.6368 BFGS: 22 15:28:26 -23.900447 3.6835 BFGS: 23 15:28:26 -24.389360 3.7875 BFGS: 24 15:28:26 -24.940332 4.0345 BFGS: 25 15:28:26 -25.564974 4.3844 BFGS: 26 15:28:26 -26.271467 4.9231 BFGS: 27 15:28:26 -27.066700 5.5384 BFGS: 28 15:28:26 -27.972758 6.3577 BFGS: 29 15:28:26 -28.994000 7.1784 BFGS: 30 15:28:26 -30.153108 8.1243 BFGS: 31 15:28:26 -31.473585 9.3469 BFGS: 32 15:28:26 -32.972838 10.6179 BFGS: 33 15:28:26 -34.688305 12.2155 BFGS: 34 15:28:26 -36.646162 13.9333 BFGS: 35 15:28:26 -38.899040 16.1212 BFGS: 36 15:28:26 -41.492733 18.5027 BFGS: 37 15:28:27 -44.485048 21.2391 BFGS: 38 15:28:27 -47.913588 24.5636 BFGS: 39 15:28:27 -51.858883 28.2999 BFGS: 40 15:28:27 -56.397235 32.7525 BFGS: 41 15:28:27 -61.625975 37.7649 BFGS: 42 15:28:27 -67.635841 43.7017 BFGS: 43 15:28:27 -74.546676 50.3412 BFGS: 44 15:28:27 -82.431377 57.8331 BFGS: 45 15:28:27 -91.419222 66.1488 BFGS: 46 15:28:27 -101.596955 75.4469 BFGS: 47 15:28:27 -113.189146 84.7830 BFGS: 48 15:28:27 -124.635631 92.0676 BFGS: 49 15:28:27 -130.419465 93.3046 BFGS: 50 15:28:27 -138.318348 93.7101 BFGS: 51 15:28:27 -145.489272 90.0086 BFGS: 52 15:28:27 -152.568152 79.7527 BFGS: 53 15:28:27 -158.511736 64.8788 BFGS: 54 15:28:27 -163.757806 120.2920 BFGS: 55 15:28:27 -169.342675 202.2727 BFGS: 56 15:28:27 -177.050978 179.6927 BFGS: 57 15:28:27 -191.482522 144.8682 BFGS: 58 15:28:28 -203.540882 147.4462 BFGS: 59 15:28:28 -214.554789 167.7579 BFGS: 60 15:28:28 -225.685204 183.2364 BFGS: 61 15:28:28 -235.307303 194.5147 BFGS: 62 15:28:28 -244.925092 201.2836 BFGS: 63 15:28:28 -254.301142 201.4135 BFGS: 64 15:28:28 -263.772117 190.0417 BFGS: 65 15:28:28 -273.421136 153.2573 BFGS: 66 15:28:28 -280.289166 79.0578 BFGS: 67 15:28:28 -281.256425 74.9522 BFGS: 68 15:28:28 -283.711513 52.2774 BFGS: 69 15:28:28 -285.132456 44.1281 BFGS: 70 15:28:28 -286.944366 41.5075 BFGS: 71 15:28:29 -288.558898 24.7730 BFGS: 72 15:28:29 -288.909483 4.6666 BFGS: 73 15:28:29 -288.931100 0.3688 BFGS: 74 15:28:29 -288.931234 0.0054 BFGS: 75 15:28:29 -288.931234 0.0004 BFGS: 76 15:28:29 -288.931234 0.0000 BFGS: 77 15:28:29 -288.931234 0.0000 BFGS: 78 15:28:29 -288.931234 0.0000 BFGS: 79 15:28:29 -288.931234 0.0000 Minimization converged after 79 steps. Maximum force component: 3.918366102504539e-10 eV/Angstrom Maximum stress component: 2.43731250660516e-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([[1.3754049565419268, 1.7975866310365678e-16, -1.5223525474211727e-31], [-0.6877024782709634, 1.1911356328563345, -3.0416737731797487e-31], [-4.514715247124058e-31, -1.2953594037936598e-30, 4.951613296763386]]) forces = [[ 5.78668373e-30 1.00228302e-29 -3.91836610e-10] [ 1.44667093e-29 1.02507722e-40 -3.91836610e-10] [-5.78668373e-30 1.00228302e-29 3.91836610e-10] [-2.89334186e-30 -2.00456604e-29 3.91836610e-10]] stress = [ 2.43731251e-10 2.43731251e-10 1.46703869e-10 7.13331215e-31 2.55786487e-39 -3.52682429e-26] energy per atom = -72.23280845086649 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0