element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 15:57:33 148.306070 63.470039 BFGS: 1 15:57:34 91.550518 58.583356 BFGS: 2 15:57:34 50.400048 44.882041 BFGS: 3 15:57:34 25.014484 39.257235 BFGS: 4 15:57:34 5.507390 34.810402 BFGS: 5 15:57:34 -8.812013 31.610814 BFGS: 6 15:57:34 -20.422814 29.504122 BFGS: 7 15:57:34 -30.542824 28.044154 BFGS: 8 15:57:34 -40.081813 27.083176 BFGS: 9 15:57:34 -49.756352 26.486234 BFGS: 10 15:57:34 -59.347323 25.808789 BFGS: 11 15:57:34 -68.904362 24.552887 BFGS: 12 15:57:34 -78.540337 23.082367 BFGS: 13 15:57:34 -87.634570 21.261156 BFGS: 14 15:57:34 -95.964089 18.987109 BFGS: 15 15:57:34 -103.261257 16.265550 BFGS: 16 15:57:34 -109.298484 13.063040 BFGS: 17 15:57:34 -113.899569 9.561755 BFGS: 18 15:57:34 -117.019613 6.065425 BFGS: 19 15:57:34 -118.814326 3.075406 BFGS: 20 15:57:34 -119.659290 2.218536 BFGS: 21 15:57:34 -120.010105 2.630655 BFGS: 22 15:57:34 -120.337251 2.722106 BFGS: 23 15:57:34 -121.125636 10.527088 BFGS: 24 15:57:34 -121.093696 3.149451 BFGS: 25 15:57:34 -121.515373 2.991937 BFGS: 26 15:57:34 -121.924485 2.829402 BFGS: 27 15:57:34 -122.321331 2.662102 BFGS: 28 15:57:34 -122.706150 2.490003 BFGS: 29 15:57:34 -123.079206 2.313383 BFGS: 30 15:57:34 -123.440352 2.128514 BFGS: 31 15:57:34 -123.789465 2.068770 BFGS: 32 15:57:34 -124.169053 2.097907 BFGS: 33 15:57:34 -124.546900 1.917477 BFGS: 34 15:57:34 -124.911688 1.713714 BFGS: 35 15:57:34 -125.258734 1.485978 BFGS: 36 15:57:34 -125.582626 1.466266 BFGS: 37 15:57:34 -125.877535 1.527555 BFGS: 38 15:57:34 -126.137088 1.536728 BFGS: 39 15:57:34 -126.353790 1.486363 BFGS: 40 15:57:34 -126.519331 1.366179 BFGS: 41 15:57:34 -126.626747 1.272761 BFGS: 42 15:57:34 -126.688028 1.015412 BFGS: 43 15:57:34 -126.703753 0.916151 BFGS: 44 15:57:34 -126.769804 0.891330 BFGS: 45 15:57:34 -126.844578 0.854504 BFGS: 46 15:57:34 -126.901927 0.880190 BFGS: 47 15:57:34 -126.913781 0.892241 BFGS: 48 15:57:34 -126.916336 0.895752 BFGS: 49 15:57:34 -126.917401 0.897695 BFGS: 50 15:57:34 -126.917806 0.898653 BFGS: 51 15:57:34 -126.917954 0.899388 BFGS: 52 15:57:34 -126.917995 0.899549 BFGS: 53 15:57:34 -126.918145 0.900101 BFGS: 54 15:57:34 -126.918328 0.900493 BFGS: 55 15:57:34 -126.919024 0.901437 BFGS: 56 15:57:34 -126.920632 0.902787 BFGS: 57 15:57:34 -126.925060 0.905140 BFGS: 58 15:57:34 -126.936422 0.908648 BFGS: 59 15:57:34 -126.966399 0.915385 BFGS: 60 15:57:34 -127.063892 0.927712 BFGS: 61 15:57:34 -127.204578 1.013191 BFGS: 62 15:57:34 -127.401906 1.207093 BFGS: 63 15:57:34 -127.576024 1.102052 BFGS: 64 15:57:34 -127.803182 0.841766 BFGS: 65 15:57:34 -127.956047 0.268521 BFGS: 66 15:57:34 -127.970301 0.084283 BFGS: 67 15:57:35 -127.972184 0.008348 BFGS: 68 15:57:35 -127.972208 0.001439 BFGS: 69 15:57:35 -127.972209 0.000396 BFGS: 70 15:57:35 -127.972209 0.000045 BFGS: 71 15:57:35 -127.972209 0.000001 BFGS: 72 15:57:35 -127.972209 0.000000 BFGS: 73 15:57:35 -127.972209 0.000000 Minimization converged after 73 steps. Maximum force component: 7.800470783626143e-11 eV/Angstrom Maximum stress component: 2.4589941940860607e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.16888042e-01 2.28754868e-33 0.00000000e+00] [6.83111958e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 3.16888042e-01 2.38549197e-33] [0.00000000e+00 6.83111958e-01 0.00000000e+00] [2.31737433e-33 0.00000000e+00 3.16888042e-01] [0.00000000e+00 0.00000000e+00 6.83111958e-01] [8.16888042e-01 5.00000000e-01 5.00000000e-01] [1.83111958e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.16888042e-01 5.00000000e-01] [5.00000000e-01 1.83111958e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.16888042e-01] [5.00000000e-01 5.00000000e-01 1.83111958e-01]] cellpar = Cell([[5.812929054956566, 1.8717087577006704e-32, 4.284345292814041e-34], [-8.802220613871193e-35, 5.812929054956566, -1.8109573327122053e-18], [-4.648451226250021e-34, -1.810957332712202e-18, 5.812929054956566]]) forces = [[ 7.80047078e-11 7.80047078e-11 7.80047078e-11] [-7.80047078e-11 -7.80047078e-11 7.80047078e-11] [-7.80047078e-11 7.80047078e-11 -7.80047078e-11] [ 7.80047078e-11 -7.80047078e-11 -7.80047078e-11] [ 7.80047078e-11 7.80047078e-11 7.80047078e-11] [-7.80047078e-11 -7.80047078e-11 7.80047078e-11] [-7.80047078e-11 7.80047078e-11 -7.80047078e-11] [ 7.80047078e-11 -7.80047078e-11 -7.80047078e-11] [-5.91285412e-13 -1.90386881e-45 -4.77665883e-32] [ 5.91285412e-13 -9.55331766e-32 9.55331766e-32] [ 8.95353202e-48 -5.91285412e-13 1.84208794e-31] [ 9.55331766e-32 5.91285412e-13 -2.79741971e-31] [-9.55331766e-32 1.84208794e-31 -5.91285412e-13] [-4.72835875e-47 -8.86756177e-32 5.91285412e-13] [-5.91285412e-13 -1.90388369e-45 -4.35799379e-47] [ 5.91285412e-13 -9.55331766e-32 4.36097002e-47] [ 8.95353202e-48 -5.91285412e-13 1.84208794e-31] [-8.95353202e-48 5.91285412e-13 -1.84208794e-31] [ 4.72835875e-47 1.84208794e-31 -5.91285412e-13] [-9.55331766e-32 -8.86756177e-32 5.91285412e-13]] stress = [ 2.45899419e-11 2.45899419e-11 2.45899419e-11 -7.72606549e-31 -1.21593164e-34 5.03443818e-53] energy per atom = -6.398610441218466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI20_217_ce, while relaxed is A_cI20_229_ce. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.