element(s): ['Cr'] 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: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 17:37:47 -75.498753 3.4493 BFGS: 1 17:37:47 -76.061905 3.4500 BFGS: 2 17:37:47 -76.630860 3.4502 BFGS: 3 17:37:47 -77.197572 3.4498 BFGS: 4 17:37:47 -77.762228 3.4489 BFGS: 5 17:37:47 -78.324971 3.4474 BFGS: 6 17:37:47 -78.885910 3.4454 BFGS: 7 17:37:47 -79.445116 3.4428 BFGS: 8 17:37:47 -80.002629 3.4397 BFGS: 9 17:37:47 -80.558448 3.4361 BFGS: 10 17:37:47 -81.112534 3.4320 BFGS: 11 17:37:47 -81.664821 3.4276 BFGS: 12 17:37:47 -82.215216 3.4227 BFGS: 13 17:37:47 -82.763607 3.4175 BFGS: 14 17:37:47 -83.309858 3.4118 BFGS: 15 17:37:48 -83.853810 3.4058 BFGS: 16 17:37:48 -84.395286 3.3993 BFGS: 17 17:37:48 -84.934086 3.3925 BFGS: 18 17:37:48 -85.469995 3.3853 BFGS: 19 17:37:48 -86.002779 3.3777 BFGS: 20 17:37:48 -86.532201 3.3697 BFGS: 21 17:37:48 -87.058019 3.3613 BFGS: 22 17:37:48 -87.579994 3.3524 BFGS: 23 17:37:48 -88.097893 3.3431 BFGS: 24 17:37:48 -88.611497 3.3333 BFGS: 25 17:37:48 -89.120599 3.3230 BFGS: 26 17:37:48 -89.625013 3.3122 BFGS: 27 17:37:48 -90.124576 3.3008 BFGS: 28 17:37:48 -90.619147 3.2888 BFGS: 29 17:37:48 -91.108615 3.2762 BFGS: 30 17:37:48 -91.592897 3.2630 BFGS: 31 17:37:48 -92.071936 3.2492 BFGS: 32 17:37:48 -92.545707 3.2347 BFGS: 33 17:37:48 -93.014211 3.2195 BFGS: 34 17:37:48 -93.477471 3.2036 BFGS: 35 17:37:48 -93.935536 3.1869 BFGS: 36 17:37:48 -94.388474 3.1695 BFGS: 37 17:37:48 -94.836368 3.1514 BFGS: 38 17:37:48 -95.279318 3.1325 BFGS: 39 17:37:49 -95.717434 3.1128 BFGS: 40 17:37:49 -96.150833 3.0923 BFGS: 41 17:37:49 -96.579638 3.0711 BFGS: 42 17:37:49 -97.003975 3.0490 BFGS: 43 17:37:49 -97.423972 3.0261 BFGS: 44 17:37:49 -97.839754 3.0024 BFGS: 45 17:37:49 -98.251442 2.9779 BFGS: 46 17:37:49 -98.659156 2.9525 BFGS: 47 17:37:49 -99.063007 2.9263 BFGS: 48 17:37:49 -99.463100 2.8992 BFGS: 49 17:37:49 -99.859532 2.8713 BFGS: 50 17:37:49 -100.252392 2.8425 BFGS: 51 17:37:49 -100.641758 2.8128 BFGS: 52 17:37:49 -101.027700 2.7823 BFGS: 53 17:37:49 -101.410277 2.7509 BFGS: 54 17:37:49 -101.789536 2.7185 BFGS: 55 17:37:49 -102.165516 2.6853 BFGS: 56 17:37:49 -102.538242 2.6511 BFGS: 57 17:37:49 -102.907729 2.6160 BFGS: 58 17:37:50 -103.273982 2.5800 BFGS: 59 17:37:50 -103.636992 2.5430 BFGS: 60 17:37:50 -103.996740 2.5051 BFGS: 61 17:37:50 -104.353195 2.4662 BFGS: 62 17:37:50 -104.706315 2.4264 BFGS: 63 17:37:50 -105.056045 2.3856 BFGS: 64 17:37:50 -105.402320 2.3438 BFGS: 65 17:37:50 -105.745063 2.3010 BFGS: 66 17:37:50 -106.084181 2.2572 BFGS: 67 17:37:50 -106.419575 2.2124 BFGS: 68 17:37:50 -106.751128 2.1667 BFGS: 69 17:37:50 -107.078715 2.1199 BFGS: 70 17:37:50 -107.402197 2.0721 BFGS: 71 17:37:50 -107.721425 2.0234 BFGS: 72 17:37:50 -108.036241 1.9736 BFGS: 73 17:37:50 -108.346473 1.9228 BFGS: 74 17:37:50 -108.651943 1.8710 BFGS: 75 17:37:50 -108.952459 1.8181 BFGS: 76 17:37:50 -109.247822 1.7643 BFGS: 77 17:37:50 -109.537823 1.7094 BFGS: 78 17:37:50 -109.822244 1.6535 BFGS: 79 17:37:50 -110.100858 1.5966 BFGS: 80 17:37:50 -110.373428 1.5387 BFGS: 81 17:37:50 -110.639709 1.4797 BFGS: 82 17:37:50 -110.899447 1.4197 BFGS: 83 17:37:50 -111.152378 1.3586 BFGS: 84 17:37:50 -111.398226 1.2964 BFGS: 85 17:37:50 -111.636699 1.2331 BFGS: 86 17:37:50 -111.867473 1.1685 BFGS: 87 17:37:50 -112.090190 1.1026 BFGS: 88 17:37:50 -112.304452 1.0353 BFGS: 89 17:37:50 -112.509820 0.9663 BFGS: 90 17:37:50 -112.705814 0.8956 BFGS: 91 17:37:50 -112.891911 0.8229 BFGS: 92 17:37:50 -113.067557 0.7483 BFGS: 93 17:37:50 -113.232170 0.6717 BFGS: 94 17:37:50 -113.385144 0.5929 BFGS: 95 17:37:50 -113.525845 0.5553 BFGS: 96 17:37:50 -113.653615 0.5203 BFGS: 97 17:37:50 -113.767766 0.4815 BFGS: 98 17:37:50 -113.867581 0.4387 BFGS: 99 17:37:50 -113.952306 0.3915 BFGS: 100 17:37:50 -114.021155 0.3396 BFGS: 101 17:37:50 -114.073326 0.2822 BFGS: 102 17:37:50 -114.108108 0.2174 BFGS: 103 17:37:50 -114.125101 0.2113 BFGS: 104 17:37:50 -114.133319 0.2145 BFGS: 105 17:37:50 -114.165841 0.1628 BFGS: 106 17:37:50 -114.179538 0.0791 BFGS: 107 17:37:50 -114.183714 0.0527 BFGS: 108 17:37:50 -114.184536 0.0478 BFGS: 109 17:37:50 -114.185445 0.0450 BFGS: 110 17:37:50 -114.186319 0.0322 BFGS: 111 17:37:50 -114.186795 0.0159 BFGS: 112 17:37:50 -114.186923 0.0131 BFGS: 113 17:37:50 -114.186984 0.0144 BFGS: 114 17:37:50 -114.187106 0.0158 BFGS: 115 17:37:50 -114.187336 0.0168 BFGS: 116 17:37:50 -114.187661 0.0158 BFGS: 117 17:37:50 -114.187916 0.0151 BFGS: 118 17:37:50 -114.188022 0.0157 BFGS: 119 17:37:50 -114.188065 0.0141 BFGS: 120 17:37:50 -114.188110 0.0108 BFGS: 121 17:37:50 -114.188162 0.0057 BFGS: 122 17:37:50 -114.188195 0.0060 BFGS: 123 17:37:50 -114.188206 0.0057 BFGS: 124 17:37:50 -114.188212 0.0050 BFGS: 125 17:37:51 -114.188220 0.0053 BFGS: 126 17:37:51 -114.188230 0.0051 BFGS: 127 17:37:51 -114.188237 0.0043 BFGS: 128 17:37:51 -114.188239 0.0035 BFGS: 129 17:37:51 -114.188240 0.0032 BFGS: 130 17:37:51 -114.188241 0.0029 BFGS: 131 17:37:51 -114.188243 0.0023 BFGS: 132 17:37:51 -114.188247 0.0019 BFGS: 133 17:37:51 -114.188250 0.0015 BFGS: 134 17:37:51 -114.188252 0.0015 BFGS: 135 17:37:51 -114.188253 0.0014 BFGS: 136 17:37:51 -114.188253 0.0013 BFGS: 137 17:37:51 -114.188254 0.0013 BFGS: 138 17:37:51 -114.188256 0.0010 BFGS: 139 17:37:51 -114.188257 0.0006 BFGS: 140 17:37:51 -114.188257 0.0004 BFGS: 141 17:37:51 -114.188257 0.0003 BFGS: 142 17:37:51 -114.188257 0.0002 BFGS: 143 17:37:51 -114.188257 0.0002 BFGS: 144 17:37:51 -114.188257 0.0001 BFGS: 145 17:37:51 -114.188257 0.0000 BFGS: 146 17:37:51 -114.188257 0.0000 BFGS: 147 17:37:51 -114.188257 0.0000 BFGS: 148 17:37:51 -114.188257 0.0000 BFGS: 149 17:37:51 -114.188257 0.0000 Minimization converged after 149 steps. Maximum force component: 1.0354220961530954e-09 eV/Angstrom Maximum stress component: 2.2480096875694943e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[4.00881025e-01 4.00881025e-01 0.00000000e+00] [5.99118975e-01 5.99118975e-01 0.00000000e+00] [9.91189751e-02 9.00881025e-01 5.00000000e-01] [9.00881025e-01 9.91189751e-02 5.00000000e-01] [4.69124238e-01 1.27556455e-01 9.78983649e-33] [5.30875762e-01 8.72443545e-01 0.00000000e+00] [3.72443545e-01 9.69124238e-01 5.00000000e-01] [6.27556455e-01 3.08757621e-02 5.00000000e-01] [3.08757621e-02 6.27556455e-01 5.00000000e-01] [9.69124238e-01 3.72443545e-01 5.00000000e-01] [1.27556455e-01 4.69124238e-01 1.75885198e-32] [8.72443545e-01 5.30875762e-01 0.00000000e+00] [7.58258215e-01 6.04369810e-02 0.00000000e+00] [2.41741785e-01 9.39563019e-01 1.46017900e-32] [4.39563019e-01 2.58258215e-01 5.00000000e-01] [5.60436981e-01 7.41741785e-01 5.00000000e-01] [7.41741785e-01 5.60436981e-01 5.00000000e-01] [2.58258215e-01 4.39563019e-01 5.00000000e-01] [6.04369810e-02 7.58258215e-01 1.32743546e-33] [9.39563019e-01 2.41741785e-01 0.00000000e+00] [1.84660406e-01 1.84660406e-01 2.54299911e-01] [8.15339594e-01 8.15339594e-01 2.54299911e-01] [3.15339594e-01 6.84660406e-01 7.54299911e-01] [6.84660406e-01 3.15339594e-01 7.54299911e-01] [3.15339594e-01 6.84660406e-01 2.45700089e-01] [6.84660406e-01 3.15339594e-01 2.45700089e-01] [1.84660406e-01 1.84660406e-01 7.45700089e-01] [8.15339594e-01 8.15339594e-01 7.45700089e-01]] cellpar = Cell([[8.678381621338156, 6.774997848097984e-36, -3.180203675968506e-31], [-1.1558996602552665e-36, 8.678381621338124, 2.4498686707044194e-17], [-4.331703582813299e-32, 1.2913801604584897e-17, 4.642768723773235]]) forces = [[-2.89801287e-10 -2.89801287e-10 -8.18099767e-28] [ 2.89801287e-10 2.89801287e-10 8.18114074e-28] [ 2.89801287e-10 -2.89801287e-10 -8.18099767e-28] [-2.89801287e-10 2.89801287e-10 8.18099767e-28] [ 2.75203235e-10 1.03542210e-09 2.92292208e-27] [-2.75203235e-10 -1.03542210e-09 -2.92295471e-27] [-1.03542210e-09 2.75203235e-10 7.76918725e-28] [ 1.03542210e-09 -2.75203235e-10 -7.76872228e-28] [-2.75203235e-10 1.03542210e-09 2.92296500e-27] [ 2.75203235e-10 -1.03542210e-09 -2.92293012e-27] [ 1.03542210e-09 2.75203235e-10 7.76865075e-28] [-1.03542210e-09 -2.75203235e-10 -7.76893688e-28] [-6.74724372e-10 6.85054309e-10 1.93389137e-27] [ 6.74724372e-10 -6.85054309e-10 -1.93389181e-27] [-6.85054309e-10 -6.74724372e-10 -1.90472415e-27] [ 6.85054309e-10 6.74724372e-10 1.90472415e-27] [ 6.74724372e-10 6.85054309e-10 1.93388511e-27] [-6.74724372e-10 -6.85054309e-10 -1.93388511e-27] [ 6.85054309e-10 -6.74724372e-10 -1.90472415e-27] [-6.85054309e-10 6.74724372e-10 1.90472415e-27] [ 4.32298345e-10 4.32298345e-10 -5.03321881e-11] [-4.32298345e-10 -4.32298345e-10 -5.03321881e-11] [-4.32298345e-10 4.32298345e-10 -5.03321881e-11] [ 4.32298345e-10 -4.32298345e-10 -5.03321881e-11] [-4.32298345e-10 4.32298345e-10 5.03321881e-11] [ 4.32298345e-10 -4.32298345e-10 5.03321881e-11] [ 4.32298345e-10 4.32298345e-10 5.03321881e-11] [-4.32298345e-10 -4.32298345e-10 5.03321881e-11]] stress = [-2.24800969e-11 -2.24800969e-11 -1.34233118e-11 2.23342953e-27 -1.73895197e-43 -7.62682093e-60] energy per atom = -4.078152039674821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0