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 12:12:15 -267.669918 5.777565 BFGS: 1 12:12:16 -268.614142 5.681509 BFGS: 2 12:12:16 -269.463459 5.567344 BFGS: 3 12:12:16 -270.253058 5.442738 BFGS: 4 12:12:17 -270.996097 5.311982 BFGS: 5 12:12:17 -271.699169 5.175487 BFGS: 6 12:12:18 -272.366577 5.041329 BFGS: 7 12:12:18 -273.000428 4.893012 BFGS: 8 12:12:18 -273.602158 4.739891 BFGS: 9 12:12:19 -274.172708 4.581304 BFGS: 10 12:12:19 -274.713032 4.418553 BFGS: 11 12:12:20 -275.223749 4.251156 BFGS: 12 12:12:20 -275.705457 4.080152 BFGS: 13 12:12:21 -276.158825 3.905838 BFGS: 14 12:12:21 -276.584528 3.728514 BFGS: 15 12:12:21 -276.983295 3.549462 BFGS: 16 12:12:22 -277.355877 3.367052 BFGS: 17 12:12:22 -277.703096 3.185058 BFGS: 18 12:12:23 -278.026306 3.004811 BFGS: 19 12:12:23 -278.326627 2.825160 BFGS: 20 12:12:24 -278.604768 2.637730 BFGS: 21 12:12:24 -278.861390 2.448877 BFGS: 22 12:12:25 -279.097595 2.260004 BFGS: 23 12:12:25 -279.314663 2.071587 BFGS: 24 12:12:26 -279.513969 1.884124 BFGS: 25 12:12:26 -279.696977 1.698128 BFGS: 26 12:12:27 -279.865236 1.514127 BFGS: 27 12:12:28 -280.020362 1.332652 BFGS: 28 12:12:28 -280.164029 1.440948 BFGS: 29 12:12:28 -280.297933 1.624210 BFGS: 30 12:12:29 -280.423773 1.798994 BFGS: 31 12:12:30 -280.543205 1.964486 BFGS: 32 12:12:30 -280.657811 2.119928 BFGS: 33 12:12:31 -280.769061 2.264636 BFGS: 34 12:12:31 -280.878282 2.398001 BFGS: 35 12:12:32 -280.986641 2.519490 BFGS: 36 12:12:32 -281.095135 2.628637 BFGS: 37 12:12:33 -281.204597 2.725014 BFGS: 38 12:12:33 -281.312294 2.805569 BFGS: 39 12:12:34 -281.415072 2.868442 BFGS: 40 12:12:34 -281.514289 2.915698 BFGS: 41 12:12:35 -281.610885 2.949072 BFGS: 42 12:12:35 -281.705726 2.969276 BFGS: 43 12:12:36 -281.800551 2.978751 BFGS: 44 12:12:36 -281.893144 2.983472 BFGS: 45 12:12:37 -281.985010 2.978427 BFGS: 46 12:12:37 -282.075556 2.965888 BFGS: 47 12:12:38 -282.165186 2.944661 BFGS: 48 12:12:38 -282.253962 2.915439 BFGS: 49 12:12:39 -282.341904 2.878750 BFGS: 50 12:12:39 -282.428997 2.835087 BFGS: 51 12:12:39 -282.515202 2.784872 BFGS: 52 12:12:40 -282.600454 2.728493 BFGS: 53 12:12:40 -282.684672 2.666295 BFGS: 54 12:12:41 -282.767756 2.598598 BFGS: 55 12:12:41 -282.849594 2.525695 BFGS: 56 12:12:42 -282.930057 2.447859 BFGS: 57 12:12:42 -283.009006 2.365346 BFGS: 58 12:12:43 -283.086290 2.278397 BFGS: 59 12:12:43 -283.161747 2.187241 BFGS: 60 12:12:44 -283.235206 2.092095 BFGS: 61 12:12:44 -283.306485 1.993166 BFGS: 62 12:12:45 -283.375394 1.890651 BFGS: 63 12:12:45 -283.441736 1.784738 BFGS: 64 12:12:46 -283.505304 1.675604 BFGS: 65 12:12:46 -283.565888 1.563416 BFGS: 66 12:12:46 -283.623267 1.448329 BFGS: 67 12:12:47 -283.677217 1.330484 BFGS: 68 12:12:47 -283.727506 1.210006 BFGS: 69 12:12:48 -283.773898 1.086996 BFGS: 70 12:12:48 -283.816146 0.961530 BFGS: 71 12:12:49 -283.853998 0.833644 BFGS: 72 12:12:49 -283.887186 0.703315 BFGS: 73 12:12:50 -283.915428 0.570432 BFGS: 74 12:12:50 -283.938413 0.434724 BFGS: 75 12:12:50 -283.955780 0.295595 BFGS: 76 12:12:51 -283.967073 0.164221 BFGS: 77 12:12:51 -283.971527 0.053056 BFGS: 78 12:12:52 -283.971787 0.038782 BFGS: 79 12:12:52 -283.972292 0.007146 BFGS: 80 12:12:53 -283.972304 0.001572 BFGS: 81 12:12:53 -283.972305 0.000064 BFGS: 82 12:12:54 -283.972305 0.000011 BFGS: 83 12:12:54 -283.972305 0.000006 BFGS: 84 12:12:55 -283.972305 0.000003 BFGS: 85 12:12:56 -283.972305 0.000001 BFGS: 86 12:12:56 -283.972305 0.000001 BFGS: 87 12:12:56 -283.972305 0.000000 BFGS: 88 12:12:57 -283.972305 0.000000 BFGS: 89 12:12:57 -283.972305 0.000000 BFGS: 90 12:12:58 -283.972305 0.000000 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