element(s): ['Fe', 'N'] AFLOW prototype label: A2B_mC18_5_3c_2ab Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.137', '1.7161573', '0.92129648', '90.1939', '0.99938323', '0.66401915', '0.33480829', '0.82904543', '0.16374512', '0.7386596', '0.32235072', '0.0057772129', '0.73704731', '0.34671684', '0.33137234', '0.73685745'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'N', 'N', 'N'] representative atom coordinates = [[0.17095457 0.16374512 0.2613404 ] [0.67764928 0.00577721 0.26295269] [0.65328316 0.33137234 0.26314255] [0. 0.99938323 0. ] [0. 0.66401915 0. ] [0. 0.33480829 0.5 ]] spacegroup = 5 cell = [[5.137, 0, 0], [0, 8.8159, 0], [-0.016016341625081, 0, 4.7326728987752]] ========================================= Step Time Energy fmax BFGS: 0 22:56:00 -77.602259 2.4469 BFGS: 1 22:56:00 -77.945729 2.3840 BFGS: 2 22:56:00 -78.405992 2.2808 BFGS: 3 22:56:00 -78.838624 2.1601 BFGS: 4 22:56:00 -79.254029 2.0296 BFGS: 5 22:56:00 -79.627911 1.9678 BFGS: 6 22:56:00 -79.934505 1.8621 BFGS: 7 22:56:00 -80.193931 1.7786 BFGS: 8 22:56:00 -80.402787 1.6962 BFGS: 9 22:56:00 -80.581849 1.5906 BFGS: 10 22:56:00 -80.736438 1.4887 BFGS: 11 22:56:00 -80.871913 1.3917 BFGS: 12 22:56:00 -80.993249 1.3004 BFGS: 13 22:56:00 -81.104538 1.2078 BFGS: 14 22:56:00 -81.207403 1.1160 BFGS: 15 22:56:00 -81.303823 1.0340 BFGS: 16 22:56:00 -81.389274 0.9180 BFGS: 17 22:56:00 -81.464403 0.8360 BFGS: 18 22:56:00 -81.534472 0.7653 BFGS: 19 22:56:00 -81.599870 0.7027 BFGS: 20 22:56:00 -81.660560 0.6392 BFGS: 21 22:56:00 -81.713301 0.5411 BFGS: 22 22:56:00 -81.766627 0.4924 BFGS: 23 22:56:00 -81.825166 0.4122 BFGS: 24 22:56:00 -81.877525 0.4305 BFGS: 25 22:56:00 -81.924043 0.5299 BFGS: 26 22:56:00 -81.967857 0.7246 BFGS: 27 22:56:00 -82.010670 0.8898 BFGS: 28 22:56:00 -82.052459 0.9746 BFGS: 29 22:56:00 -82.093172 0.9833 BFGS: 30 22:56:00 -82.135396 0.9254 BFGS: 31 22:56:00 -82.184364 0.8001 BFGS: 32 22:56:00 -82.224035 0.7788 BFGS: 33 22:56:00 -82.296166 0.5598 BFGS: 34 22:56:00 -82.334109 0.4569 BFGS: 35 22:56:00 -82.366390 0.3025 BFGS: 36 22:56:00 -82.385523 0.2979 BFGS: 37 22:56:00 -82.390006 0.2967 BFGS: 38 22:56:00 -82.401846 0.1744 BFGS: 39 22:56:00 -82.405004 0.1457 BFGS: 40 22:56:00 -82.407306 0.1144 BFGS: 41 22:56:00 -82.408544 0.1077 BFGS: 42 22:56:00 -82.409912 0.1213 BFGS: 43 22:56:00 -82.412183 0.1484 BFGS: 44 22:56:00 -82.413265 0.1270 BFGS: 45 22:56:00 -82.414329 0.0918 BFGS: 46 22:56:00 -82.415738 0.0596 BFGS: 47 22:56:00 -82.416294 0.0478 BFGS: 48 22:56:00 -82.416911 0.0475 BFGS: 49 22:56:00 -82.417901 0.0439 BFGS: 50 22:56:00 -82.418397 0.0389 BFGS: 51 22:56:00 -82.418498 0.0602 BFGS: 52 22:56:00 -82.418656 0.0269 BFGS: 53 22:56:00 -82.418729 0.0167 BFGS: 54 22:56:00 -82.418781 0.0174 BFGS: 55 22:56:00 -82.418830 0.0171 BFGS: 56 22:56:00 -82.418870 0.0170 BFGS: 57 22:56:00 -82.418884 0.0172 BFGS: 58 22:56:00 -82.418930 0.0174 BFGS: 59 22:56:00 -82.418982 0.0175 BFGS: 60 22:56:00 -82.419053 0.0163 BFGS: 61 22:56:00 -82.419107 0.0132 BFGS: 62 22:56:00 -82.419158 0.0137 BFGS: 63 22:56:00 -82.419196 0.0124 BFGS: 64 22:56:00 -82.419226 0.0082 BFGS: 65 22:56:00 -82.419247 0.0069 BFGS: 66 22:56:00 -82.419257 0.0054 BFGS: 67 22:56:00 -82.419260 0.0032 BFGS: 68 22:56:00 -82.419262 0.0033 BFGS: 69 22:56:00 -82.419263 0.0032 BFGS: 70 22:56:00 -82.419264 0.0029 BFGS: 71 22:56:00 -82.419265 0.0025 BFGS: 72 22:56:00 -82.419266 0.0023 BFGS: 73 22:56:00 -82.419267 0.0020 BFGS: 74 22:56:00 -82.419269 0.0022 BFGS: 75 22:56:00 -82.419270 0.0022 BFGS: 76 22:56:00 -82.419270 0.0016 BFGS: 77 22:56:00 -82.419271 0.0010 BFGS: 78 22:56:00 -82.419271 0.0011 BFGS: 79 22:56:00 -82.419271 0.0010 BFGS: 80 22:56:00 -82.419271 0.0007 BFGS: 81 22:56:00 -82.419271 0.0003 BFGS: 82 22:56:00 -82.419272 0.0003 BFGS: 83 22:56:00 -82.419272 0.0002 BFGS: 84 22:56:00 -82.419272 0.0001 BFGS: 85 22:56:00 -82.419272 0.0001 BFGS: 86 22:56:00 -82.419272 0.0000 BFGS: 87 22:56:00 -82.419272 0.0000 BFGS: 88 22:56:00 -82.419272 0.0000 BFGS: 89 22:56:00 -82.419272 0.0000 BFGS: 90 22:56:00 -82.419272 0.0000 BFGS: 91 22:56:00 -82.419272 0.0000 BFGS: 92 22:56:00 -82.419272 0.0000 BFGS: 93 22:56:00 -82.419272 0.0000 BFGS: 94 22:56:00 -82.419272 0.0000 BFGS: 95 22:56:00 -82.419272 0.0000 BFGS: 96 22:56:00 -82.419272 0.0000 BFGS: 97 22:56:00 -82.419272 0.0000 BFGS: 98 22:56:00 -82.419272 0.0000 BFGS: 99 22:56:00 -82.419272 0.0000 BFGS: 100 22:56:00 -82.419272 0.0000 BFGS: 101 22:56:00 -82.419272 0.0000 BFGS: 102 22:56:00 -82.419272 0.0000 BFGS: 103 22:56:00 -82.419272 0.0000 BFGS: 104 22:56:00 -82.419272 0.0000 BFGS: 105 22:56:00 -82.419272 0.0000 Minimization converged after 105 steps. Maximum force component: 7.866027801032525e-09 eV/Angstrom Maximum stress component: 2.118506354785066e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.68338539e-01 1.64994796e-01 2.47865217e-01] [8.31661461e-01 1.64994796e-01 7.52134783e-01] [6.68338539e-01 6.64994796e-01 2.47865217e-01] [3.31661461e-01 6.64994796e-01 7.52134783e-01] [6.68338539e-01 1.67187376e-03 2.47865217e-01] [3.31661461e-01 1.67187376e-03 7.52134783e-01] [1.68338539e-01 5.01671874e-01 2.47865217e-01] [8.31661461e-01 5.01671874e-01 7.52134783e-01] [6.63322923e-01 3.33333335e-01 2.47865217e-01] [3.36677077e-01 3.33333335e-01 7.52134783e-01] [1.63322923e-01 8.33333335e-01 2.47865217e-01] [8.36677077e-01 8.33333335e-01 7.52134783e-01] [1.73044552e-16 1.71740111e-09 4.69173783e-17] [5.00000000e-01 5.00000002e-01 4.70917336e-17] [1.73044552e-16 6.66666668e-01 4.69173783e-17] [5.00000000e-01 1.66666668e-01 4.72947152e-17] [1.87626286e-16 3.33333335e-01 5.00000000e-01] [5.00000000e-01 8.33333335e-01 5.00000000e-01]] cellpar = Cell([[4.895399885349808, 3.5503257069234484e-20, 0.007968513056364306], [9.115064452560053e-20, 8.479092557556628, 1.2918915240191096e-17], [-0.006955551128804913, 6.832222501861761e-18, 4.273093697255959]]) forces = [[ 8.03669090e-10 5.71937944e-11 2.01291349e-09] [-8.03669090e-10 5.71937944e-11 -2.01291349e-09] [ 8.03669090e-10 5.71937944e-11 2.01291349e-09] [-8.03669090e-10 5.71937944e-11 -2.01291349e-09] [-4.70229971e-10 4.15246621e-10 -2.58506928e-09] [ 4.70229971e-10 4.15246621e-10 2.58506928e-09] [-4.70229971e-10 4.15246621e-10 -2.58506928e-09] [ 4.70229971e-10 4.15246621e-10 2.58506928e-09] [ 8.31289723e-10 2.75685519e-10 -9.13579835e-10] [-8.31289723e-10 2.75685519e-10 9.13579835e-10] [ 8.31289723e-10 2.75685519e-10 -9.13579835e-10] [-8.31289723e-10 2.75685519e-10 9.13579835e-10] [ 6.84991513e-29 6.37198614e-09 9.70848571e-27] [ 6.84991513e-29 6.37198614e-09 9.70848571e-27] [-8.45601695e-29 -7.86602780e-09 -1.19848375e-26] [-8.45601695e-29 -7.86602780e-09 -1.19848375e-26] [-2.37623928e-32 -2.21044545e-12 -3.36787897e-30] [-2.37623928e-32 -2.21044545e-12 -3.36787897e-30]] stress = [ 3.70603290e-11 -2.11850635e-10 -5.04756345e-12 -2.33721023e-25 -9.37241142e-11 2.25295581e-28] energy per atom = -4.578848420113585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_2ab, while relaxed is A2B_hP9_162_k_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.