element(s): ['Fe', 'N'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3423', '1.3936881', '0.90365573', '0.039142557', '0.20512271', '0.33229085', '0.95393657', '0.84694788', '0.56542871', '0.30502517'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'N'] representative atom coordinates = [[0.03914256 0.25 0.20512271] [0.84694788 0.56542871 0.30502517] [0.33229085 0.25 0.95393657]] spacegroup = 62 cell = [[5.3423, 0, 0], [0, 7.4455, 0], [0, 0, 4.8276]] ========================================= Step Time Energy fmax BFGS: 0 15:27:50 -187.362672 12.426129 BFGS: 1 15:27:50 -190.616742 12.003518 BFGS: 2 15:27:50 -193.236545 11.844707 BFGS: 3 15:27:50 -195.663911 11.678390 BFGS: 4 15:27:50 -197.905670 11.492799 BFGS: 5 15:27:50 -199.969316 11.252749 BFGS: 6 15:27:51 -201.901566 11.024143 BFGS: 7 15:27:51 -203.726875 10.778181 BFGS: 8 15:27:51 -205.479880 10.545747 BFGS: 9 15:27:51 -207.174458 10.317657 BFGS: 10 15:27:51 -208.828525 10.134838 BFGS: 11 15:27:51 -210.445047 10.016674 BFGS: 12 15:27:51 -212.031144 9.878303 BFGS: 13 15:27:51 -213.586652 9.714145 BFGS: 14 15:27:51 -215.109320 9.524507 BFGS: 15 15:27:51 -216.595725 9.319806 BFGS: 16 15:27:51 -218.042643 9.078340 BFGS: 17 15:27:51 -219.441101 8.807441 BFGS: 18 15:27:51 -220.782799 8.510418 BFGS: 19 15:27:51 -222.057107 8.176231 BFGS: 20 15:27:51 -223.255246 7.809174 BFGS: 21 15:27:51 -224.369613 7.523139 BFGS: 22 15:27:51 -225.393935 7.231721 BFGS: 23 15:27:51 -226.324792 6.899922 BFGS: 24 15:27:51 -227.164921 6.544229 BFGS: 25 15:27:51 -227.914440 6.163895 BFGS: 26 15:27:51 -228.577874 5.764742 BFGS: 27 15:27:51 -229.159474 5.339840 BFGS: 28 15:27:51 -229.664798 4.898422 BFGS: 29 15:27:51 -230.098377 4.424216 BFGS: 30 15:27:51 -230.465049 3.934657 BFGS: 31 15:27:51 -230.769360 3.422387 BFGS: 32 15:27:51 -231.016928 2.911273 BFGS: 33 15:27:52 -231.211599 2.371931 BFGS: 34 15:27:52 -231.359476 1.838864 BFGS: 35 15:27:52 -231.464973 1.292171 BFGS: 36 15:27:52 -231.535772 0.784139 BFGS: 37 15:27:52 -231.578507 1.055919 BFGS: 38 15:27:52 -231.605115 1.225296 BFGS: 39 15:27:52 -231.629432 1.202188 BFGS: 40 15:27:52 -231.665711 0.908732 BFGS: 41 15:27:52 -231.692641 0.512988 BFGS: 42 15:27:52 -231.702392 0.139478 BFGS: 43 15:27:52 -231.703726 0.202421 BFGS: 44 15:27:52 -231.704604 0.168042 BFGS: 45 15:27:52 -231.705940 0.086534 BFGS: 46 15:27:52 -231.706617 0.051963 BFGS: 47 15:27:52 -231.706995 0.024931 BFGS: 48 15:27:52 -231.707046 0.007456 BFGS: 49 15:27:52 -231.707051 0.001995 BFGS: 50 15:27:52 -231.707052 0.001099 BFGS: 51 15:27:52 -231.707052 0.001029 BFGS: 52 15:27:52 -231.707052 0.000816 BFGS: 53 15:27:52 -231.707052 0.000369 BFGS: 54 15:27:52 -231.707052 0.000076 BFGS: 55 15:27:53 -231.707052 0.000011 BFGS: 56 15:27:53 -231.707052 0.000002 BFGS: 57 15:27:53 -231.707052 0.000000 BFGS: 58 15:27:53 -231.707052 0.000000 Minimization converged after 58 steps. Maximum force component: 9.940582624569632e-09 eV/Angstrom Maximum stress component: 2.8440351357774727e-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'] basis = [[0.03082097 0.25 0.1390246 ] [0.46917903 0.75 0.6390246 ] [0.96917903 0.75 0.8609754 ] [0.53082097 0.25 0.3609754 ] [0.81746284 0.56138337 0.34339931] [0.68253716 0.43861663 0.84339931] [0.18253716 0.06138337 0.65660069] [0.31746284 0.93861663 0.15660069] [0.18253716 0.43861663 0.65660069] [0.31746284 0.56138337 0.15660069] [0.81746284 0.93861663 0.34339931] [0.68253716 0.06138337 0.84339931] [0.3816327 0.25 0.93967388] [0.1183673 0.75 0.43967388] [0.6183673 0.75 0.06032612] [0.8816327 0.25 0.56032612]] cellpar = Cell([[5.083259715016653, -1.0121237960783568e-35, 0.0], [-4.231235957859519e-36, 6.518723050035348, 0.0], [0.0, 0.0, 4.408745305189969]]) forces = [[ 3.44922955e-09 -4.49957005e-30 2.48736562e-09] [-3.44922955e-09 1.02847315e-29 2.48736562e-09] [-3.44922955e-09 -1.02847315e-29 -2.48736562e-09] [ 3.44922955e-09 -2.57118288e-30 -2.48736562e-09] [-6.25616169e-10 3.66461473e-09 -1.80640417e-09] [ 6.25616169e-10 -3.66461473e-09 -1.80640417e-09] [ 6.25616169e-10 3.66461473e-09 1.80640417e-09] [-6.25616169e-10 -3.66461473e-09 1.80640417e-09] [ 6.25616169e-10 -3.66461473e-09 1.80640417e-09] [-6.25616169e-10 3.66461473e-09 1.80640417e-09] [-6.25616169e-10 -3.66461473e-09 -1.80640417e-09] [ 6.25616169e-10 3.66461473e-09 -1.80640417e-09] [ 9.94058262e-09 -6.42795721e-31 -2.11265514e-09] [-9.94058262e-09 -1.02847315e-29 -2.11265514e-09] [-9.94058262e-09 -1.02847315e-29 2.11265514e-09] [ 9.94058262e-09 -3.21397860e-30 2.11265514e-09]] stress = [-7.93133260e-11 9.92957463e-12 -2.84403514e-10 0.00000000e+00 0.00000000e+00 -4.76130058e-32] energy per atom = -14.481690746842862 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0