element(s): ['Mn', 'Pd'] AFLOW prototype label: A11B21_tP32_123_aejk_bcdfst Parameter names: ['a', 'c/a', 'x7', 'x8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3294', '0.86685716', '0.73824836', '0.75514651', '0.75106747', '0.24407189', '0.75338709', '0.26123789'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.73824836 0.73824836 0. ] [0.75514651 0.75514651 0.5 ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0. ] [0.75106747 0. 0.24407189] [0.75338709 0.5 0.26123789]] spacegroup = 123 cell = [[8.3294, 0, 0], [0, 8.3294, 0], [0, 0, 7.2204]] ========================================= Step Time Energy fmax BFGS: 0 13:34:47 -267.669918 5.7776 BFGS: 1 13:34:48 -268.614142 5.6815 BFGS: 2 13:34:49 -269.463459 5.5673 BFGS: 3 13:34:49 -270.253058 5.4427 BFGS: 4 13:34:50 -270.996097 5.3120 BFGS: 5 13:34:50 -271.699169 5.1755 BFGS: 6 13:34:51 -272.366577 5.0413 BFGS: 7 13:34:51 -273.000428 4.8930 BFGS: 8 13:34:51 -273.602158 4.7399 BFGS: 9 13:34:52 -274.172708 4.5813 BFGS: 10 13:34:52 -274.713032 4.4186 BFGS: 11 13:34:52 -275.223749 4.2512 BFGS: 12 13:34:53 -275.705457 4.0802 BFGS: 13 13:34:53 -276.158825 3.9058 BFGS: 14 13:34:53 -276.584528 3.7285 BFGS: 15 13:34:54 -276.983295 3.5495 BFGS: 16 13:34:54 -277.355877 3.3671 BFGS: 17 13:34:54 -277.703096 3.1851 BFGS: 18 13:34:55 -278.026306 3.0048 BFGS: 19 13:34:55 -278.326627 2.8252 BFGS: 20 13:34:55 -278.604768 2.6377 BFGS: 21 13:34:55 -278.861390 2.4489 BFGS: 22 13:34:55 -279.097595 2.2600 BFGS: 23 13:34:55 -279.314663 2.0716 BFGS: 24 13:34:55 -279.513969 1.8841 BFGS: 25 13:34:55 -279.696977 1.6981 BFGS: 26 13:34:55 -279.865236 1.5141 BFGS: 27 13:34:55 -280.020362 1.3327 BFGS: 28 13:34:55 -280.164029 1.4409 BFGS: 29 13:34:56 -280.297933 1.6242 BFGS: 30 13:34:56 -280.423773 1.7990 BFGS: 31 13:34:57 -280.543205 1.9645 BFGS: 32 13:34:57 -280.657811 2.1199 BFGS: 33 13:34:58 -280.769061 2.2646 BFGS: 34 13:34:59 -280.878282 2.3980 BFGS: 35 13:34:59 -280.986641 2.5195 BFGS: 36 13:35:00 -281.095135 2.6286 BFGS: 37 13:35:00 -281.204597 2.7250 BFGS: 38 13:35:00 -281.312294 2.8056 BFGS: 39 13:35:01 -281.415072 2.8684 BFGS: 40 13:35:01 -281.514289 2.9157 BFGS: 41 13:35:01 -281.610885 2.9491 BFGS: 42 13:35:02 -281.705726 2.9693 BFGS: 43 13:35:02 -281.800551 2.9788 BFGS: 44 13:35:03 -281.893144 2.9835 BFGS: 45 13:35:03 -281.985010 2.9784 BFGS: 46 13:35:03 -282.075556 2.9659 BFGS: 47 13:35:04 -282.165186 2.9447 BFGS: 48 13:35:04 -282.253962 2.9154 BFGS: 49 13:35:05 -282.341904 2.8787 BFGS: 50 13:35:05 -282.428997 2.8351 BFGS: 51 13:35:05 -282.515202 2.7849 BFGS: 52 13:35:05 -282.600454 2.7285 BFGS: 53 13:35:05 -282.684672 2.6663 BFGS: 54 13:35:06 -282.767756 2.5986 BFGS: 55 13:35:06 -282.849594 2.5257 BFGS: 56 13:35:07 -282.930057 2.4479 BFGS: 57 13:35:07 -283.009006 2.3653 BFGS: 58 13:35:07 -283.086290 2.2784 BFGS: 59 13:35:08 -283.161747 2.1872 BFGS: 60 13:35:09 -283.235206 2.0921 BFGS: 61 13:35:09 -283.306485 1.9932 BFGS: 62 13:35:09 -283.375394 1.8907 BFGS: 63 13:35:09 -283.441736 1.7847 BFGS: 64 13:35:09 -283.505304 1.6756 BFGS: 65 13:35:09 -283.565888 1.5634 BFGS: 66 13:35:09 -283.623267 1.4483 BFGS: 67 13:35:10 -283.677217 1.3305 BFGS: 68 13:35:10 -283.727506 1.2100 BFGS: 69 13:35:10 -283.773898 1.0870 BFGS: 70 13:35:10 -283.816146 0.9615 BFGS: 71 13:35:10 -283.853998 0.8336 BFGS: 72 13:35:10 -283.887186 0.7033 BFGS: 73 13:35:10 -283.915428 0.5704 BFGS: 74 13:35:10 -283.938413 0.4347 BFGS: 75 13:35:10 -283.955780 0.2956 BFGS: 76 13:35:10 -283.967073 0.1642 BFGS: 77 13:35:11 -283.971527 0.0531 BFGS: 78 13:35:11 -283.971787 0.0388 BFGS: 79 13:35:11 -283.972292 0.0071 BFGS: 80 13:35:11 -283.972304 0.0016 BFGS: 81 13:35:12 -283.972305 0.0001 BFGS: 82 13:35:12 -283.972305 0.0000 BFGS: 83 13:35:13 -283.972305 0.0000 BFGS: 84 13:35:13 -283.972305 0.0000 BFGS: 85 13:35:14 -283.972305 0.0000 BFGS: 86 13:35:14 -283.972305 0.0000 BFGS: 87 13:35:14 -283.972305 0.0000 BFGS: 88 13:35:14 -283.972305 0.0000 BFGS: 89 13:35:14 -283.972305 0.0000 BFGS: 90 13:35:15 -283.972305 0.0000 Minimization converged after 90 steps. Maximum force component: 2.748452954391828e-09 eV/Angstrom Maximum stress component: 1.2300186451716335e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.50564762e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50334421e-01 7.50334421e-01 8.07595931e-34] [2.49665579e-01 2.49665579e-01 1.00949491e-33] [2.49665579e-01 7.50334421e-01 4.03797966e-34] [7.50334421e-01 2.49665579e-01 1.41329288e-33] [7.50138998e-01 7.50138998e-01 5.00000000e-01] [2.49861002e-01 2.49861002e-01 5.00000000e-01] [2.49861002e-01 7.50138998e-01 5.00000000e-01] [7.50138998e-01 2.49861002e-01 5.00000000e-01] [1.07332185e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.21139390e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.63775916e-52 5.00000000e-01 8.07595931e-34] [5.00000000e-01 0.00000000e+00 3.58644639e-49] [7.50064657e-01 0.00000000e+00 2.49960848e-01] [2.49935343e-01 0.00000000e+00 2.49960848e-01] [6.51648246e-36 7.50064657e-01 2.49960848e-01] [0.00000000e+00 2.49935343e-01 2.49960848e-01] [2.49935343e-01 2.81972359e-33 7.50039152e-01] [7.50064657e-01 2.81972359e-33 7.50039152e-01] [4.59579817e-36 7.50064657e-01 7.50039152e-01] [1.55694307e-35 2.49935343e-01 7.50039152e-01] [7.50475736e-01 5.00000000e-01 2.50674139e-01] [2.49524264e-01 5.00000000e-01 2.50674139e-01] [5.00000000e-01 7.50475736e-01 2.50674139e-01] [5.00000000e-01 2.49524264e-01 2.50674139e-01] [2.49524264e-01 5.00000000e-01 7.49325861e-01] [7.50475736e-01 5.00000000e-01 7.49325861e-01] [5.00000000e-01 7.50475736e-01 7.49325861e-01] [5.00000000e-01 2.49524264e-01 7.49325861e-01]] cellpar = Cell([[7.6498332956199135, 1.5370117106766612e-36, -4.6809552969110905e-32], [1.4403838377146848e-36, 7.649833295619939, 3.3365996763691646e-17], [4.2094540556260685e-32, 2.6909321171260864e-17, 7.6312616063436876]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.21062165e-10 -9.21062165e-10 -4.01736300e-27] [ 9.21062165e-10 9.21062165e-10 4.01736300e-27] [ 9.21062165e-10 -9.21062165e-10 -4.01736300e-27] [-9.21062165e-10 9.21062165e-10 4.01736300e-27] [-2.74845295e-09 -2.74845295e-09 -1.19878262e-26] [ 2.74845295e-09 2.74845295e-09 1.19874500e-26] [ 2.74845295e-09 -2.74845295e-09 -1.19874500e-26] [-2.74845295e-09 2.74845295e-09 1.19878262e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.43281361e-09 3.97748066e-27 1.12798072e-09] [-1.43281361e-09 3.97597200e-27 1.12798072e-09] [ 7.54331802e-31 1.43281361e-09 1.12798072e-09] [-3.77165901e-31 -1.43281361e-09 1.12798072e-09] [-1.43281361e-09 -3.97748066e-27 -1.12798072e-09] [ 1.43281361e-09 -3.97597200e-27 -1.12798072e-09] [ 3.77165901e-31 1.43281361e-09 -1.12798072e-09] [-7.54331802e-31 -1.43281361e-09 -1.12798072e-09] [ 2.28171598e-10 5.80213948e-27 1.64522499e-09] [-2.28171598e-10 5.80195090e-27 1.64522499e-09] [ 9.07521216e-42 2.28171598e-10 1.64522499e-09] [ 9.07512623e-42 -2.28171598e-10 1.64522499e-09] [-2.28171598e-10 -5.80157373e-27 -1.64522499e-09] [ 2.28171598e-10 -5.80119657e-27 -1.64522499e-09] [-7.54331802e-31 2.28171598e-10 -1.64522499e-09] [-9.07521216e-42 -2.28171598e-10 -1.64522499e-09]] stress = [ 1.23001865e-10 1.23001865e-10 3.41146390e-11 -2.85654302e-28 -1.68912634e-33 -1.43824497e-49] energy per atom = -8.874134520020709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0