element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 10:54:25 -381.216495 1.425505 BFGS: 1 10:54:25 -381.351064 1.406537 BFGS: 2 10:54:26 -381.629631 1.353746 BFGS: 3 10:54:26 -381.858218 1.296579 BFGS: 4 10:54:26 -382.051650 1.237918 BFGS: 5 10:54:27 -382.220613 1.179179 BFGS: 6 10:54:27 -382.372460 1.120988 BFGS: 7 10:54:27 -382.512085 1.063546 BFGS: 8 10:54:27 -382.642640 1.006841 BFGS: 9 10:54:28 -382.766079 0.950751 BFGS: 10 10:54:28 -382.883529 0.895097 BFGS: 11 10:54:28 -382.995556 0.839674 BFGS: 12 10:54:29 -383.102344 0.784281 BFGS: 13 10:54:29 -383.203825 0.728753 BFGS: 14 10:54:29 -383.299758 0.672954 BFGS: 15 10:54:29 -383.389793 0.616773 BFGS: 16 10:54:30 -383.473503 0.560119 BFGS: 17 10:54:30 -383.550415 0.502920 BFGS: 18 10:54:30 -383.620030 0.445116 BFGS: 19 10:54:31 -383.681827 0.386648 BFGS: 20 10:54:31 -383.735276 0.327456 BFGS: 21 10:54:31 -383.779828 0.267475 BFGS: 22 10:54:32 -383.814927 0.206633 BFGS: 23 10:54:32 -383.840026 0.173231 BFGS: 24 10:54:32 -383.854717 0.132594 BFGS: 25 10:54:33 -383.859707 0.125885 BFGS: 26 10:54:33 -383.865864 0.128430 BFGS: 27 10:54:33 -383.872073 0.110404 BFGS: 28 10:54:34 -383.875604 0.086557 BFGS: 29 10:54:34 -383.878314 0.096690 BFGS: 30 10:54:34 -383.882166 0.101866 BFGS: 31 10:54:34 -383.887808 0.088071 BFGS: 32 10:54:35 -383.893345 0.116820 BFGS: 33 10:54:35 -383.896842 0.112444 BFGS: 34 10:54:35 -383.898698 0.079006 BFGS: 35 10:54:36 -383.900106 0.079038 BFGS: 36 10:54:36 -383.901300 0.068775 BFGS: 37 10:54:36 -383.901895 0.055852 BFGS: 38 10:54:37 -383.902155 0.048012 BFGS: 39 10:54:37 -383.902384 0.042773 BFGS: 40 10:54:37 -383.902679 0.038647 BFGS: 41 10:54:38 -383.902974 0.036801 BFGS: 42 10:54:38 -383.903243 0.036198 BFGS: 43 10:54:39 -383.903541 0.034366 BFGS: 44 10:54:39 -383.903933 0.028253 BFGS: 45 10:54:40 -383.904328 0.016665 BFGS: 46 10:54:40 -383.904545 0.012544 BFGS: 47 10:54:40 -383.904610 0.009221 BFGS: 48 10:54:41 -383.904636 0.009368 BFGS: 49 10:54:41 -383.904660 0.007020 BFGS: 50 10:54:41 -383.904676 0.002893 BFGS: 51 10:54:42 -383.904680 0.000829 BFGS: 52 10:54:42 -383.904680 0.000270 BFGS: 53 10:54:42 -383.904680 0.000188 BFGS: 54 10:54:43 -383.904680 0.000108 BFGS: 55 10:54:43 -383.904680 0.000054 BFGS: 56 10:54:43 -383.904680 0.000042 BFGS: 57 10:54:44 -383.904680 0.000019 BFGS: 58 10:54:44 -383.904680 0.000005 BFGS: 59 10:54:45 -383.904680 0.000001 BFGS: 60 10:54:45 -383.904680 0.000000 BFGS: 61 10:54:45 -383.904680 0.000000 BFGS: 62 10:54:46 -383.904680 0.000000 Minimization converged after 62 steps. Maximum force component: 3.5553267864474313e-09 eV/Angstrom Maximum stress component: 6.626175849902441e-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', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.00761198e-01 4.00761198e-01 5.11347418e-33] [5.99238802e-01 5.99238802e-01 0.00000000e+00] [9.92388023e-02 9.00761198e-01 5.00000000e-01] [9.00761198e-01 9.92388023e-02 5.00000000e-01] [4.69028433e-01 1.32661584e-01 7.42278510e-34] [5.30971567e-01 8.67338416e-01 1.31960624e-33] [3.67338416e-01 9.69028433e-01 5.00000000e-01] [6.32661584e-01 3.09715668e-02 5.00000000e-01] [3.09715668e-02 6.32661584e-01 5.00000000e-01] [9.69028433e-01 3.67338416e-01 5.00000000e-01] [1.32661584e-01 4.69028433e-01 9.89704680e-34] [8.67338416e-01 5.30971567e-01 9.89704680e-34] [7.49306133e-01 5.58917224e-02 5.44337574e-33] [2.50693867e-01 9.44108278e-01 0.00000000e+00] [4.44108278e-01 2.49306133e-01 5.00000000e-01] [5.55891722e-01 7.50693867e-01 5.00000000e-01] [7.50693867e-01 5.55891722e-01 5.00000000e-01] [2.49306133e-01 4.44108278e-01 5.00000000e-01] [5.58917224e-02 7.49306133e-01 0.00000000e+00] [9.44108278e-01 2.50693867e-01 9.07229290e-33] [1.89233798e-01 1.89233798e-01 2.52303056e-01] [8.10766202e-01 8.10766202e-01 2.52303056e-01] [3.10766202e-01 6.89233798e-01 7.52303056e-01] [6.89233798e-01 3.10766202e-01 7.52303056e-01] [3.10766202e-01 6.89233798e-01 2.47696944e-01] [6.89233798e-01 3.10766202e-01 2.47696944e-01] [1.89233798e-01 1.89233798e-01 7.47696944e-01] [8.10766202e-01 8.10766202e-01 7.47696944e-01]] cellpar = Cell([[8.707725749690217, 1.7002082430518656e-36, -1.6989925661736002e-31], [-1.0468216518104061e-36, 8.707725749690223, 1.3866032935726093e-17], [-6.372755071161686e-32, 7.258298534331978e-18, 4.670314248109162]]) forces = [[ 2.59119600e-10 2.59119600e-10 4.12847866e-28] [-2.59119600e-10 -2.59119600e-10 -4.12617601e-28] [-2.59119600e-10 2.59119600e-10 4.12675167e-28] [ 2.59119600e-10 -2.59119600e-10 -4.12775908e-28] [-7.23847477e-10 2.30172357e-09 3.66497323e-27] [ 7.23847477e-10 -2.30172357e-09 -3.66568561e-27] [-2.30172357e-09 -7.23847477e-10 -1.15252716e-27] [ 2.30172357e-09 7.23847477e-10 1.15272864e-27] [ 7.23847477e-10 2.30172357e-09 3.66580074e-27] [-7.23847477e-10 -2.30172357e-09 -3.66493725e-27] [ 2.30172357e-09 -7.23847477e-10 -1.15261351e-27] [-2.30172357e-09 7.23847477e-10 1.15252716e-27] [ 1.03476192e-09 -4.92751669e-10 -7.84649295e-28] [-1.03476192e-09 4.92751669e-10 7.84419031e-28] [ 4.92751669e-10 1.03476192e-09 1.64773710e-27] [-4.92751669e-10 -1.03476192e-09 -1.64773710e-27] [-1.03476192e-09 -4.92751669e-10 -7.84879559e-28] [ 1.03476192e-09 4.92751669e-10 7.84706861e-28] [-4.92751669e-10 1.03476192e-09 1.64773710e-27] [ 4.92751669e-10 -1.03476192e-09 -1.64770832e-27] [-1.76563360e-10 -1.76563360e-10 -3.55532679e-09] [ 1.76563360e-10 1.76563360e-10 -3.55532679e-09] [ 1.76563360e-10 -1.76563360e-10 -3.55532679e-09] [-1.76563360e-10 1.76563360e-10 -3.55532679e-09] [ 1.76563360e-10 -1.76563360e-10 3.55532679e-09] [-1.76563360e-10 1.76563360e-10 3.55532679e-09] [-1.76563360e-10 -1.76563360e-10 3.55532679e-09] [ 1.76563360e-10 1.76563360e-10 3.55532679e-09]] stress = [-6.62617585e-11 -6.62617585e-11 1.98861612e-11 2.63441147e-26 2.42470887e-33 8.85854287e-49] energy per atom = -13.710881439416529 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions