element(s): ['Fe', 'P'] AFLOW prototype label: A3B_tI32_82_3g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4505', '0.51276652', '0.42073006', '0.89643838', '0.47456702', '0.63998625', '0.45892798', '0.73273467', '0.33410507', '0.78383957', '0.021590765', '0.71116935', '0.44810548', '0.23778968'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'P'] representative atom coordinates = [[0.42073006 0.39643838 0.22456702] [0.13998625 0.45892798 0.98273467] [0.33410507 0.28383957 0.77159077] [0.21116935 0.44810548 0.48778968]] spacegroup = 82 cell = [[9.4505, 0, 0], [0, 9.4505, 0], [0, 0, 4.8459]] ========================================= Step Time Energy fmax BFGS: 0 15:27:50 -368.241935 11.655468 BFGS: 1 15:27:50 -371.468134 11.725912 BFGS: 2 15:27:50 -373.916358 11.766181 BFGS: 3 15:27:50 -376.069966 11.760211 BFGS: 4 15:27:50 -378.055834 11.734520 BFGS: 5 15:27:50 -379.927353 11.694867 BFGS: 6 15:27:50 -381.710881 11.636243 BFGS: 7 15:27:50 -383.423266 11.560580 BFGS: 8 15:27:50 -385.075516 11.477621 BFGS: 9 15:27:50 -386.674765 11.384787 BFGS: 10 15:27:50 -388.225482 11.282843 BFGS: 11 15:27:50 -389.731399 11.173656 BFGS: 12 15:27:50 -391.195199 11.057509 BFGS: 13 15:27:50 -392.619179 10.935177 BFGS: 14 15:27:50 -394.005182 10.809090 BFGS: 15 15:27:50 -395.353523 10.675806 BFGS: 16 15:27:50 -396.666300 10.534098 BFGS: 17 15:27:50 -397.942940 10.387913 BFGS: 18 15:27:50 -399.183607 10.234572 BFGS: 19 15:27:50 -400.389547 10.082525 BFGS: 20 15:27:50 -401.561898 9.917661 BFGS: 21 15:27:50 -402.699841 9.750601 BFGS: 22 15:27:50 -403.802889 9.577396 BFGS: 23 15:27:50 -404.871217 9.394811 BFGS: 24 15:27:50 -405.905966 9.206038 BFGS: 25 15:27:50 -406.907250 9.019658 BFGS: 26 15:27:50 -407.874551 8.819395 BFGS: 27 15:27:50 -408.808911 8.613619 BFGS: 28 15:27:50 -409.710248 8.401775 BFGS: 29 15:27:50 -410.578670 8.181357 BFGS: 30 15:27:50 -411.414130 7.953968 BFGS: 31 15:27:50 -412.216090 7.721326 BFGS: 32 15:27:50 -412.984395 7.481870 BFGS: 33 15:27:50 -413.719318 7.230198 BFGS: 34 15:27:51 -414.420885 6.974222 BFGS: 35 15:27:51 -415.089368 6.718729 BFGS: 36 15:27:51 -415.724008 6.448337 BFGS: 37 15:27:51 -416.324938 6.159470 BFGS: 38 15:27:51 -416.892730 5.887417 BFGS: 39 15:27:51 -417.426174 5.575831 BFGS: 40 15:27:51 -417.925811 5.278325 BFGS: 41 15:27:51 -418.392019 4.950918 BFGS: 42 15:27:51 -418.823492 4.629093 BFGS: 43 15:27:51 -419.221292 4.290839 BFGS: 44 15:27:51 -419.583919 3.941553 BFGS: 45 15:27:51 -419.912770 3.591487 BFGS: 46 15:27:51 -420.205742 3.211459 BFGS: 47 15:27:51 -420.463670 2.837566 BFGS: 48 15:27:51 -420.685453 2.439396 BFGS: 49 15:27:51 -420.871337 2.045368 BFGS: 50 15:27:51 -421.020722 1.622812 BFGS: 51 15:27:51 -421.133551 1.204270 BFGS: 52 15:27:51 -421.208765 0.753315 BFGS: 53 15:27:51 -421.247578 0.315071 BFGS: 54 15:27:51 -421.253745 0.196386 BFGS: 55 15:27:51 -421.255157 0.047495 BFGS: 56 15:27:51 -421.255355 0.048652 BFGS: 57 15:27:51 -421.255701 0.046031 BFGS: 58 15:27:51 -421.255962 0.021568 BFGS: 59 15:27:51 -421.256011 0.020613 BFGS: 60 15:27:51 -421.256070 0.016531 BFGS: 61 15:27:51 -421.256131 0.011736 BFGS: 62 15:27:51 -421.256144 0.006459 BFGS: 63 15:27:51 -421.256150 0.005577 BFGS: 64 15:27:52 -421.256155 0.004476 BFGS: 65 15:27:52 -421.256156 0.001545 BFGS: 66 15:27:52 -421.256156 0.000563 BFGS: 67 15:27:52 -421.256156 0.000259 BFGS: 68 15:27:52 -421.256156 0.000130 BFGS: 69 15:27:52 -421.256156 0.000009 BFGS: 70 15:27:52 -421.256156 0.000002 BFGS: 71 15:27:52 -421.256156 0.000001 BFGS: 72 15:27:52 -421.256156 0.000000 BFGS: 73 15:27:52 -421.256156 0.000000 BFGS: 74 15:27:52 -421.256156 0.000000 BFGS: 75 15:27:52 -421.256156 0.000000 BFGS: 76 15:27:52 -421.256156 0.000000 BFGS: 77 15:27:52 -421.256156 0.000000 BFGS: 78 15:27:52 -421.256156 0.000000 BFGS: 79 15:27:52 -421.256156 0.000000 Minimization converged after 79 steps. Maximum force component: 6.697345981131263e-09 eV/Angstrom Maximum stress component: 7.845810847331695e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.42461707 0.3859879 0.23378265] [0.57538293 0.6140121 0.23378265] [0.3859879 0.57538293 0.76621735] [0.6140121 0.42461707 0.76621735] [0.92461707 0.8859879 0.73378265] [0.07538293 0.1140121 0.73378265] [0.8859879 0.07538293 0.26621735] [0.1140121 0.92461707 0.26621735] [0.14103494 0.47303841 0.96470913] [0.85896506 0.52696159 0.96470913] [0.47303841 0.85896506 0.03529087] [0.52696159 0.14103494 0.03529087] [0.64103494 0.97303841 0.46470913] [0.35896506 0.02696159 0.46470913] [0.97303841 0.35896506 0.53529087] [0.02696159 0.64103494 0.53529087] [0.31615318 0.27904986 0.75483407] [0.68384682 0.72095014 0.75483407] [0.27904986 0.68384682 0.24516593] [0.72095014 0.31615318 0.24516593] [0.81615318 0.77904986 0.25483407] [0.18384682 0.22095014 0.25483407] [0.77904986 0.18384682 0.74516593] [0.22095014 0.81615318 0.74516593] [0.20638573 0.46116369 0.46213371] [0.79361427 0.53883631 0.46213371] [0.46116369 0.79361427 0.53786629] [0.53883631 0.20638573 0.53786629] [0.70638573 0.96116369 0.96213371] [0.29361427 0.03883631 0.96213371] [0.96116369 0.29361427 0.03786629] [0.03883631 0.70638573 0.03786629]] cellpar = Cell([[8.935331347744356, 9.819494178207089e-18, -3.639340190926441e-36], [-9.819494178207081e-18, 8.935331347744352, -2.3285080178822333e-18], [1.2811586976354224e-36, -1.207168199090128e-18, 4.438333235143539]]) forces = [[-4.16856137e-10 -3.05838983e-09 -5.20292669e-09] [ 4.16856137e-10 3.05838983e-09 -5.20292669e-09] [-3.05838983e-09 4.16856137e-10 5.20292669e-09] [ 3.05838983e-09 -4.16856137e-10 5.20292669e-09] [-4.16856137e-10 -3.05838983e-09 -5.20292669e-09] [ 4.16856137e-10 3.05838983e-09 -5.20292669e-09] [-3.05838983e-09 4.16856137e-10 5.20292669e-09] [ 3.05838983e-09 -4.16856137e-10 5.20292669e-09] [-8.71587180e-10 -1.09094488e-09 -4.78765212e-10] [ 8.71587180e-10 1.09094488e-09 -4.78765212e-10] [-1.09094488e-09 8.71587180e-10 4.78765212e-10] [ 1.09094488e-09 -8.71587180e-10 4.78765212e-10] [-8.71587180e-10 -1.09094488e-09 -4.78765212e-10] [ 8.71587180e-10 1.09094488e-09 -4.78765212e-10] [-1.09094488e-09 8.71587180e-10 4.78765212e-10] [ 1.09094488e-09 -8.71587180e-10 4.78765212e-10] [ 3.82211264e-10 -2.53025440e-09 -6.69734598e-09] [-3.82211264e-10 2.53025440e-09 -6.69734598e-09] [-2.53025440e-09 -3.82211264e-10 6.69734598e-09] [ 2.53025440e-09 3.82211264e-10 6.69734598e-09] [ 3.82211264e-10 -2.53025440e-09 -6.69734598e-09] [-3.82211264e-10 2.53025440e-09 -6.69734598e-09] [-2.53025440e-09 -3.82211264e-10 6.69734598e-09] [ 2.53025440e-09 3.82211264e-10 6.69734598e-09] [ 1.65072327e-09 -2.24716507e-09 -9.40920159e-10] [-1.65072327e-09 2.24716507e-09 -9.40920159e-10] [-2.24716507e-09 -1.65072327e-09 9.40920159e-10] [ 2.24716507e-09 1.65072327e-09 9.40920159e-10] [ 1.65072327e-09 -2.24716507e-09 -9.40920159e-10] [-1.65072327e-09 2.24716507e-09 -9.40920159e-10] [-2.24716507e-09 -1.65072327e-09 9.40920159e-10] [ 2.24716507e-09 1.65072327e-09 9.40920159e-10]] stress = [1.53328243e-11 1.53328243e-11 7.84581085e-11 2.44487864e-29 1.15637908e-48 7.53167038e-47] energy per atom = -13.164254888220857 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0