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 03:25:06 -368.241935 11.6555 BFGS: 1 03:25:06 -371.468134 11.7259 BFGS: 2 03:25:06 -373.916358 11.7662 BFGS: 3 03:25:06 -376.069966 11.7602 BFGS: 4 03:25:06 -378.055834 11.7345 BFGS: 5 03:25:06 -379.927353 11.6949 BFGS: 6 03:25:06 -381.710881 11.6362 BFGS: 7 03:25:07 -383.423266 11.5606 BFGS: 8 03:25:07 -385.075516 11.4776 BFGS: 9 03:25:07 -386.674765 11.3848 BFGS: 10 03:25:07 -388.225482 11.2828 BFGS: 11 03:25:07 -389.731399 11.1737 BFGS: 12 03:25:07 -391.195199 11.0575 BFGS: 13 03:25:07 -392.619179 10.9352 BFGS: 14 03:25:07 -394.005182 10.8091 BFGS: 15 03:25:07 -395.353523 10.6758 BFGS: 16 03:25:07 -396.666300 10.5341 BFGS: 17 03:25:07 -397.942940 10.3879 BFGS: 18 03:25:07 -399.183607 10.2346 BFGS: 19 03:25:07 -400.389547 10.0825 BFGS: 20 03:25:07 -401.561898 9.9177 BFGS: 21 03:25:07 -402.699841 9.7506 BFGS: 22 03:25:07 -403.802889 9.5774 BFGS: 23 03:25:07 -404.871217 9.3948 BFGS: 24 03:25:07 -405.905966 9.2060 BFGS: 25 03:25:07 -406.907250 9.0197 BFGS: 26 03:25:07 -407.874551 8.8194 BFGS: 27 03:25:07 -408.808911 8.6136 BFGS: 28 03:25:07 -409.710248 8.4018 BFGS: 29 03:25:07 -410.578670 8.1814 BFGS: 30 03:25:07 -411.414130 7.9540 BFGS: 31 03:25:07 -412.216090 7.7213 BFGS: 32 03:25:07 -412.984395 7.4819 BFGS: 33 03:25:07 -413.719318 7.2302 BFGS: 34 03:25:07 -414.420885 6.9742 BFGS: 35 03:25:07 -415.089368 6.7187 BFGS: 36 03:25:07 -415.724008 6.4483 BFGS: 37 03:25:07 -416.324938 6.1595 BFGS: 38 03:25:07 -416.892730 5.8874 BFGS: 39 03:25:07 -417.426174 5.5758 BFGS: 40 03:25:07 -417.925811 5.2783 BFGS: 41 03:25:07 -418.392019 4.9509 BFGS: 42 03:25:07 -418.823492 4.6291 BFGS: 43 03:25:07 -419.221292 4.2908 BFGS: 44 03:25:07 -419.583919 3.9416 BFGS: 45 03:25:07 -419.912770 3.5915 BFGS: 46 03:25:07 -420.205742 3.2115 BFGS: 47 03:25:08 -420.463670 2.8376 BFGS: 48 03:25:08 -420.685453 2.4394 BFGS: 49 03:25:08 -420.871337 2.0454 BFGS: 50 03:25:08 -421.020722 1.6228 BFGS: 51 03:25:08 -421.133551 1.2043 BFGS: 52 03:25:08 -421.208765 0.7533 BFGS: 53 03:25:08 -421.247578 0.3151 BFGS: 54 03:25:08 -421.253745 0.1964 BFGS: 55 03:25:08 -421.255157 0.0475 BFGS: 56 03:25:08 -421.255355 0.0487 BFGS: 57 03:25:08 -421.255701 0.0460 BFGS: 58 03:25:08 -421.255962 0.0216 BFGS: 59 03:25:08 -421.256011 0.0206 BFGS: 60 03:25:08 -421.256070 0.0165 BFGS: 61 03:25:08 -421.256131 0.0117 BFGS: 62 03:25:08 -421.256144 0.0065 BFGS: 63 03:25:08 -421.256150 0.0056 BFGS: 64 03:25:08 -421.256155 0.0045 BFGS: 65 03:25:08 -421.256156 0.0015 BFGS: 66 03:25:08 -421.256156 0.0006 BFGS: 67 03:25:08 -421.256156 0.0003 BFGS: 68 03:25:08 -421.256156 0.0001 BFGS: 69 03:25:08 -421.256156 0.0000 BFGS: 70 03:25:08 -421.256156 0.0000 BFGS: 71 03:25:08 -421.256156 0.0000 BFGS: 72 03:25:08 -421.256156 0.0000 BFGS: 73 03:25:08 -421.256156 0.0000 BFGS: 74 03:25:08 -421.256156 0.0000 BFGS: 75 03:25:08 -421.256156 0.0000 BFGS: 76 03:25:08 -421.256156 0.0000 BFGS: 77 03:25:08 -421.256156 0.0000 BFGS: 78 03:25:08 -421.256156 0.0000 BFGS: 79 03:25:08 -421.256156 0.0000 Minimization converged after 79 steps. Maximum force component: 6.697359343867136e-09 eV/Angstrom Maximum stress component: 7.845212181830794e-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, -2.4015369345719812e-18, -2.1320460689308583e-35], [2.4015369345719812e-18, 8.935331347744356, 2.147491576860194e-19], [1.345888957094192e-35, 9.888689620416398e-20, 4.438333235143538]]) forces = [[-4.16719053e-10 -3.05825988e-09 -5.20291403e-09] [ 4.16719053e-10 3.05825988e-09 -5.20291403e-09] [-3.05825988e-09 4.16719053e-10 5.20291403e-09] [ 3.05825988e-09 -4.16719053e-10 5.20291403e-09] [-4.16719053e-10 -3.05825988e-09 -5.20291403e-09] [ 4.16719053e-10 3.05825988e-09 -5.20291403e-09] [-3.05825988e-09 4.16719053e-10 5.20291403e-09] [ 3.05825988e-09 -4.16719053e-10 5.20291403e-09] [-8.71726155e-10 -1.09096262e-09 -4.78792369e-10] [ 8.71726155e-10 1.09096262e-09 -4.78792369e-10] [-1.09096262e-09 8.71726155e-10 4.78792369e-10] [ 1.09096262e-09 -8.71726155e-10 4.78792369e-10] [-8.71726155e-10 -1.09096262e-09 -4.78792369e-10] [ 8.71726155e-10 1.09096262e-09 -4.78792369e-10] [-1.09096262e-09 8.71726155e-10 4.78792369e-10] [ 1.09096262e-09 -8.71726155e-10 4.78792369e-10] [ 3.82266015e-10 -2.53026146e-09 -6.69735934e-09] [-3.82266015e-10 2.53026146e-09 -6.69735934e-09] [-2.53026146e-09 -3.82266015e-10 6.69735934e-09] [ 2.53026146e-09 3.82266015e-10 6.69735934e-09] [ 3.82266015e-10 -2.53026146e-09 -6.69735934e-09] [-3.82266015e-10 2.53026146e-09 -6.69735934e-09] [-2.53026146e-09 -3.82266015e-10 6.69735934e-09] [ 2.53026146e-09 3.82266015e-10 6.69735934e-09] [ 1.65065065e-09 -2.24704643e-09 -9.40885209e-10] [-1.65065065e-09 2.24704643e-09 -9.40885209e-10] [-2.24704643e-09 -1.65065065e-09 9.40885209e-10] [ 2.24704643e-09 1.65065065e-09 9.40885209e-10] [ 1.65065065e-09 -2.24704643e-09 -9.40885209e-10] [-1.65065065e-09 2.24704643e-09 -9.40885209e-10] [-2.24704643e-09 -1.65065065e-09 9.40885209e-10] [ 2.24704643e-09 1.65065065e-09 9.40885209e-10]] stress = [ 1.53385256e-11 1.53385256e-11 7.84521218e-11 -1.00596465e-27 1.21820213e-47 -1.93986403e-45] energy per atom = -13.16425488822084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0