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 14:45:56 -267.669918 5.7776 BFGS: 1 14:45:57 -268.614142 5.6815 BFGS: 2 14:45:57 -269.463459 5.5673 BFGS: 3 14:45:57 -270.253058 5.4427 BFGS: 4 14:45:57 -270.996097 5.3120 BFGS: 5 14:45:57 -271.699169 5.1755 BFGS: 6 14:45:57 -272.366577 5.0413 BFGS: 7 14:45:57 -273.000428 4.8930 BFGS: 8 14:45:57 -273.602158 4.7399 BFGS: 9 14:45:57 -274.172708 4.5813 BFGS: 10 14:45:57 -274.713032 4.4186 BFGS: 11 14:45:58 -275.223749 4.2512 BFGS: 12 14:45:58 -275.705457 4.0802 BFGS: 13 14:45:58 -276.158825 3.9058 BFGS: 14 14:45:59 -276.584528 3.7285 BFGS: 15 14:45:59 -276.983295 3.5495 BFGS: 16 14:45:59 -277.355877 3.3671 BFGS: 17 14:45:59 -277.703096 3.1851 BFGS: 18 14:45:59 -278.026306 3.0048 BFGS: 19 14:45:59 -278.326627 2.8252 BFGS: 20 14:45:59 -278.604768 2.6377 BFGS: 21 14:45:59 -278.861390 2.4489 BFGS: 22 14:45:59 -279.097595 2.2600 BFGS: 23 14:45:59 -279.314663 2.0716 BFGS: 24 14:45:59 -279.513969 1.8841 BFGS: 25 14:45:59 -279.696977 1.6981 BFGS: 26 14:45:59 -279.865236 1.5141 BFGS: 27 14:46:00 -280.020362 1.3327 BFGS: 28 14:46:00 -280.164029 1.4409 BFGS: 29 14:46:00 -280.297933 1.6242 BFGS: 30 14:46:00 -280.423773 1.7990 BFGS: 31 14:46:00 -280.543205 1.9645 BFGS: 32 14:46:01 -280.657811 2.1199 BFGS: 33 14:46:01 -280.769061 2.2646 BFGS: 34 14:46:01 -280.878282 2.3980 BFGS: 35 14:46:02 -280.986641 2.5195 BFGS: 36 14:46:02 -281.095135 2.6286 BFGS: 37 14:46:02 -281.204597 2.7250 BFGS: 38 14:46:03 -281.312294 2.8056 BFGS: 39 14:46:03 -281.415072 2.8684 BFGS: 40 14:46:04 -281.514289 2.9157 BFGS: 41 14:46:04 -281.610885 2.9491 BFGS: 42 14:46:04 -281.705726 2.9693 BFGS: 43 14:46:05 -281.800551 2.9788 BFGS: 44 14:46:05 -281.893144 2.9835 BFGS: 45 14:46:05 -281.985010 2.9784 BFGS: 46 14:46:06 -282.075556 2.9659 BFGS: 47 14:46:06 -282.165186 2.9447 BFGS: 48 14:46:06 -282.253962 2.9154 BFGS: 49 14:46:06 -282.341904 2.8787 BFGS: 50 14:46:06 -282.428997 2.8351 BFGS: 51 14:46:07 -282.515202 2.7849 BFGS: 52 14:46:07 -282.600454 2.7285 BFGS: 53 14:46:07 -282.684672 2.6663 BFGS: 54 14:46:07 -282.767756 2.5986 BFGS: 55 14:46:08 -282.849594 2.5257 BFGS: 56 14:46:08 -282.930057 2.4479 BFGS: 57 14:46:08 -283.009006 2.3653 BFGS: 58 14:46:09 -283.086290 2.2784 BFGS: 59 14:46:09 -283.161747 2.1872 BFGS: 60 14:46:09 -283.235206 2.0921 BFGS: 61 14:46:10 -283.306485 1.9932 BFGS: 62 14:46:10 -283.375394 1.8907 BFGS: 63 14:46:10 -283.441736 1.7847 BFGS: 64 14:46:11 -283.505304 1.6756 BFGS: 65 14:46:11 -283.565888 1.5634 BFGS: 66 14:46:11 -283.623267 1.4483 BFGS: 67 14:46:12 -283.677217 1.3305 BFGS: 68 14:46:12 -283.727506 1.2100 BFGS: 69 14:46:12 -283.773898 1.0870 BFGS: 70 14:46:12 -283.816146 0.9615 BFGS: 71 14:46:13 -283.853998 0.8336 BFGS: 72 14:46:13 -283.887186 0.7033 BFGS: 73 14:46:13 -283.915428 0.5704 BFGS: 74 14:46:13 -283.938413 0.4347 BFGS: 75 14:46:14 -283.955780 0.2956 BFGS: 76 14:46:14 -283.967073 0.1642 BFGS: 77 14:46:14 -283.971527 0.0531 BFGS: 78 14:46:14 -283.971787 0.0388 BFGS: 79 14:46:15 -283.972292 0.0071 BFGS: 80 14:46:15 -283.972304 0.0016 BFGS: 81 14:46:15 -283.972305 0.0001 BFGS: 82 14:46:15 -283.972305 0.0000 BFGS: 83 14:46:16 -283.972305 0.0000 BFGS: 84 14:46:16 -283.972305 0.0000 BFGS: 85 14:46:16 -283.972305 0.0000 BFGS: 86 14:46:16 -283.972305 0.0000 BFGS: 87 14:46:16 -283.972305 0.0000 BFGS: 88 14:46:16 -283.972305 0.0000 BFGS: 89 14:46:16 -283.972305 0.0000 BFGS: 90 14:46:16 -283.972305 0.0000 Minimization converged after 90 steps. Maximum force component: 2.7484547431754868e-09 eV/Angstrom Maximum stress component: 1.2300271707710536e-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] [2.21355161e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50334421e-01 7.50334421e-01 2.42278779e-33] [2.49665579e-01 2.49665579e-01 8.07595931e-34] [2.49665579e-01 7.50334421e-01 3.23038372e-33] [7.50334421e-01 2.49665579e-01 8.07595931e-34] [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] [2.50441764e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.61519186e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.74694311e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.73471554e-53 8.60747133e-48] [7.50064657e-01 8.05635310e-34 2.49960848e-01] [2.49935343e-01 1.20845297e-33 2.49960848e-01] [1.06232786e-35 7.50064657e-01 2.49960848e-01] [7.34681593e-37 2.49935343e-01 2.49960848e-01] [2.49935343e-01 0.00000000e+00 7.50039152e-01] [7.50064657e-01 0.00000000e+00 7.50039152e-01] [0.00000000e+00 7.50064657e-01 7.50039152e-01] [6.62988094e-36 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([[7.649833295619935, -7.08080101450187e-36, -3.738692237492707e-31], [-6.786312243045329e-36, 7.649833295619919, 6.397581798747144e-17], [3.001431287080821e-32, 5.848950017236862e-17, 7.631261606343688]]) 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] [-9.21058080e-10 -9.21058080e-10 -7.70284028e-27] [ 9.21058080e-10 9.21058080e-10 7.70284028e-27] [ 9.21058080e-10 -9.21058080e-10 -7.70284028e-27] [-9.21058080e-10 9.21058080e-10 7.70284028e-27] [-2.74845474e-09 -2.74845474e-09 -2.29842924e-26] [ 2.74845474e-09 2.74845474e-09 2.29831637e-26] [ 2.74845474e-09 -2.74845474e-09 -2.29824112e-26] [-2.74845474e-09 2.74845474e-09 2.29839162e-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] [ 1.43281390e-09 8.64521797e-27 1.12796177e-09] [-1.43281390e-09 8.64521797e-27 1.12796177e-09] [ 7.54331802e-31 1.43281390e-09 1.12796177e-09] [ 1.50866360e-30 -1.43281390e-09 1.12796177e-09] [-1.43281390e-09 -8.64672663e-27 -1.12796177e-09] [ 1.43281390e-09 -8.64521797e-27 -1.12796177e-09] [ 7.54331802e-31 1.43281390e-09 -1.12796177e-09] [ 7.54331802e-31 -1.43281390e-09 -1.12796177e-09] [ 2.28150722e-10 1.26102161e-26 1.64518590e-09] [-2.28150722e-10 1.26087074e-26 1.64518590e-09] [-3.77165901e-31 2.28150722e-10 1.64518590e-09] [ 7.54331802e-31 -2.28150722e-10 1.64518590e-09] [-2.28150722e-10 -1.26102161e-26 -1.64518590e-09] [ 2.28150722e-10 -1.26087074e-26 -1.64518590e-09] [-9.42914753e-31 2.28150722e-10 -1.64518590e-09] [ 3.77165901e-31 -2.28150722e-10 -1.64518590e-09]] stress = [ 1.23002717e-10 1.23002717e-10 3.41158243e-11 3.46693819e-27 -1.68912634e-33 2.55863371e-49] energy per atom = -8.874134520020705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0