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 17:44:12 148.306070 63.4700 BFGS: 1 17:44:12 91.550518 58.5834 BFGS: 2 17:44:12 50.400048 44.8820 BFGS: 3 17:44:12 25.014484 39.2572 BFGS: 4 17:44:12 5.507390 34.8104 BFGS: 5 17:44:12 -8.812013 31.6108 BFGS: 6 17:44:12 -20.422814 29.5041 BFGS: 7 17:44:12 -30.542824 28.0442 BFGS: 8 17:44:12 -40.081813 27.0832 BFGS: 9 17:44:12 -49.756352 26.4862 BFGS: 10 17:44:12 -59.347323 25.8088 BFGS: 11 17:44:12 -68.904362 24.5529 BFGS: 12 17:44:12 -78.540337 23.0824 BFGS: 13 17:44:12 -87.634570 21.2612 BFGS: 14 17:44:12 -95.964089 18.9871 BFGS: 15 17:44:12 -103.261257 16.2655 BFGS: 16 17:44:12 -109.298484 13.0630 BFGS: 17 17:44:12 -113.899569 9.5618 BFGS: 18 17:44:12 -117.019613 6.0654 BFGS: 19 17:44:12 -118.814326 3.0754 BFGS: 20 17:44:12 -119.659290 2.2185 BFGS: 21 17:44:12 -120.010105 2.6307 BFGS: 22 17:44:12 -120.337251 2.7221 BFGS: 23 17:44:12 -121.125636 10.5271 BFGS: 24 17:44:12 -121.093696 3.1495 BFGS: 25 17:44:12 -121.515373 2.9919 BFGS: 26 17:44:12 -121.924485 2.8294 BFGS: 27 17:44:12 -122.321331 2.6621 BFGS: 28 17:44:12 -122.706150 2.4900 BFGS: 29 17:44:12 -123.079206 2.3134 BFGS: 30 17:44:12 -123.440352 2.1285 BFGS: 31 17:44:12 -123.789465 2.0688 BFGS: 32 17:44:12 -124.169053 2.0979 BFGS: 33 17:44:12 -124.546900 1.9175 BFGS: 34 17:44:12 -124.911688 1.7137 BFGS: 35 17:44:13 -125.258734 1.4860 BFGS: 36 17:44:13 -125.582626 1.4663 BFGS: 37 17:44:13 -125.877535 1.5276 BFGS: 38 17:44:13 -126.137088 1.5367 BFGS: 39 17:44:13 -126.353790 1.4864 BFGS: 40 17:44:13 -126.519331 1.3662 BFGS: 41 17:44:13 -126.626747 1.2728 BFGS: 42 17:44:13 -126.688028 1.0154 BFGS: 43 17:44:13 -126.703753 0.9162 BFGS: 44 17:44:13 -126.769804 0.8913 BFGS: 45 17:44:13 -126.844578 0.8545 BFGS: 46 17:44:13 -126.901927 0.8802 BFGS: 47 17:44:13 -126.913781 0.8922 BFGS: 48 17:44:13 -126.916336 0.8958 BFGS: 49 17:44:13 -126.917401 0.8977 BFGS: 50 17:44:13 -126.917806 0.8987 BFGS: 51 17:44:13 -126.917954 0.8994 BFGS: 52 17:44:13 -126.917995 0.8995 BFGS: 53 17:44:13 -126.918145 0.9001 BFGS: 54 17:44:13 -126.918328 0.9005 BFGS: 55 17:44:13 -126.919024 0.9014 BFGS: 56 17:44:13 -126.920632 0.9028 BFGS: 57 17:44:13 -126.925060 0.9051 BFGS: 58 17:44:13 -126.936422 0.9086 BFGS: 59 17:44:13 -126.966399 0.9154 BFGS: 60 17:44:13 -127.063892 0.9277 BFGS: 61 17:44:13 -127.204578 1.0132 BFGS: 62 17:44:13 -127.401906 1.2071 BFGS: 63 17:44:13 -127.576024 1.1021 BFGS: 64 17:44:13 -127.803182 0.8418 BFGS: 65 17:44:13 -127.956047 0.2685 BFGS: 66 17:44:13 -127.970301 0.0843 BFGS: 67 17:44:13 -127.972184 0.0083 BFGS: 68 17:44:13 -127.972208 0.0014 BFGS: 69 17:44:13 -127.972209 0.0004 BFGS: 70 17:44:13 -127.972209 0.0000 BFGS: 71 17:44:13 -127.972209 0.0000 BFGS: 72 17:44:13 -127.972209 0.0000 BFGS: 73 17:44:13 -127.972209 0.0000 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.