element(s): ['Co', 'Fe'] AFLOW prototype label: A5B11_tP16_123_aef_bcdr Parameter names: ['a', 'c/a', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8237', '1.0293284', '0.24731855', '0.24663768'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.24731855 0.24731855 0.24663768]] spacegroup = 123 cell = [[5.8237, 0, 0], [0, 5.8237, 0], [0, 0, 5.9945]] ========================================= Step Time Energy fmax BFGS: 0 16:49:32 -150.857996 4.833678 BFGS: 1 16:49:32 -151.521631 4.403151 BFGS: 2 16:49:32 -152.112666 3.942873 BFGS: 3 16:49:33 -152.628824 3.446765 BFGS: 4 16:49:33 -153.066803 2.919434 BFGS: 5 16:49:33 -153.422628 2.361179 BFGS: 6 16:49:34 -153.692867 1.773856 BFGS: 7 16:49:34 -153.875535 1.166930 BFGS: 8 16:49:35 -153.971191 0.546086 BFGS: 9 16:49:35 -153.991125 0.488907 BFGS: 10 16:49:35 -153.995347 0.524163 BFGS: 11 16:49:36 -154.031521 0.767672 BFGS: 12 16:49:36 -154.071325 0.822043 BFGS: 13 16:49:36 -154.115386 0.854516 BFGS: 14 16:49:37 -154.163671 0.890092 BFGS: 15 16:49:37 -154.216243 0.927538 BFGS: 16 16:49:38 -154.273352 0.975266 BFGS: 17 16:49:38 -154.334836 1.017374 BFGS: 18 16:49:38 -154.400914 1.066982 BFGS: 19 16:49:39 -154.471377 1.109931 BFGS: 20 16:49:39 -154.546278 1.155966 BFGS: 21 16:49:40 -154.625476 1.202731 BFGS: 22 16:49:40 -154.708901 1.249654 BFGS: 23 16:49:41 -154.796483 1.296402 BFGS: 24 16:49:41 -154.888142 1.343628 BFGS: 25 16:49:42 -154.983805 1.389049 BFGS: 26 16:49:42 -155.083380 1.433928 BFGS: 27 16:49:43 -155.186741 1.477884 BFGS: 28 16:49:43 -155.293764 1.520724 BFGS: 29 16:49:44 -155.404322 1.562295 BFGS: 30 16:49:45 -155.518275 1.602457 BFGS: 31 16:49:45 -155.635524 1.641927 BFGS: 32 16:49:46 -155.756246 1.681133 BFGS: 33 16:49:46 -155.879767 1.717890 BFGS: 34 16:49:47 -156.006017 1.750595 BFGS: 35 16:49:47 -156.134891 1.781722 BFGS: 36 16:49:48 -156.266147 1.810781 BFGS: 37 16:49:48 -156.399577 1.837619 BFGS: 38 16:49:49 -156.534970 1.862114 BFGS: 39 16:49:49 -156.672110 1.884163 BFGS: 40 16:49:50 -156.810798 1.901823 BFGS: 41 16:49:50 -156.951120 1.920679 BFGS: 42 16:49:51 -157.092225 1.935125 BFGS: 43 16:49:51 -157.234089 1.944559 BFGS: 44 16:49:52 -157.376865 1.954889 BFGS: 45 16:49:52 -157.519708 1.961981 BFGS: 46 16:49:53 -157.663254 1.971420 BFGS: 47 16:49:54 -157.806397 1.984050 BFGS: 48 16:49:54 -157.948491 1.973133 BFGS: 49 16:49:55 -158.090683 1.962223 BFGS: 50 16:49:55 -158.232220 1.952364 BFGS: 51 16:49:56 -158.372047 1.937068 BFGS: 52 16:49:56 -158.510203 1.915886 BFGS: 53 16:49:57 -158.647290 1.897266 BFGS: 54 16:49:57 -158.781442 1.870820 BFGS: 55 16:49:58 -158.912947 1.839949 BFGS: 56 16:49:58 -159.041657 1.804750 BFGS: 57 16:49:59 -159.168084 1.768485 BFGS: 58 16:49:59 -159.292190 1.741078 BFGS: 59 16:50:00 -159.412133 1.699709 BFGS: 60 16:50:00 -159.528065 1.647229 BFGS: 61 16:50:01 -159.640284 1.594192 BFGS: 62 16:50:02 -159.747747 1.535297 BFGS: 63 16:50:02 -159.850445 1.472277 BFGS: 64 16:50:02 -159.948226 1.408958 BFGS: 65 16:50:03 -160.040602 1.336161 BFGS: 66 16:50:03 -160.127701 1.260930 BFGS: 67 16:50:04 -160.209137 1.181997 BFGS: 68 16:50:05 -160.284677 1.099211 BFGS: 69 16:50:05 -160.354116 1.012611 BFGS: 70 16:50:06 -160.417262 0.922231 BFGS: 71 16:50:06 -160.473936 0.828133 BFGS: 72 16:50:07 -160.523969 0.730358 BFGS: 73 16:50:07 -160.567260 0.628625 BFGS: 74 16:50:08 -160.604201 0.525550 BFGS: 75 16:50:08 -160.634962 0.427732 BFGS: 76 16:50:09 -160.658206 0.321710 BFGS: 77 16:50:09 -160.673927 0.205348 BFGS: 78 16:50:10 -160.682275 0.083569 BFGS: 79 16:50:10 -160.683744 0.003729 BFGS: 80 16:50:11 -160.683746 0.001015 BFGS: 81 16:50:11 -160.683746 0.000535 BFGS: 82 16:50:12 -160.683746 0.000010 BFGS: 83 16:50:12 -160.683746 0.000005 BFGS: 84 16:50:13 -160.683746 0.000000 Minimization converged after 84 steps. Maximum force component: 4.229496273627388e-10 eV/Angstrom Maximum stress component: 3.86643097566192e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.24613957e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.30558986e-52 0.00000000e+00] [5.53233964e-69 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.49112176e-01 2.49112176e-01 2.48408272e-01] [7.50887824e-01 7.50887824e-01 2.48408272e-01] [7.50887824e-01 2.49112176e-01 2.48408272e-01] [2.49112176e-01 7.50887824e-01 2.48408272e-01] [7.50887824e-01 2.49112176e-01 7.51591728e-01] [2.49112176e-01 7.50887824e-01 7.51591728e-01] [2.49112176e-01 2.49112176e-01 7.51591728e-01] [7.50887824e-01 7.50887824e-01 7.51591728e-01]] cellpar = Cell([[5.071737085791711, 2.3333223295038734e-36, -2.0111467616823368e-31], [4.618084018847302e-36, 5.071737085791691, -1.5779831511827643e-17], [5.842839886590296e-32, -2.9141216198654086e-17, 7.152913750783492]]) 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] [ 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] [-4.22949627e-10 -4.22949627e-10 -7.64936624e-11] [ 4.22949627e-10 4.22949627e-10 -7.64936624e-11] [ 4.22949627e-10 -4.22949627e-10 -7.64936624e-11] [-4.22949627e-10 4.22949627e-10 -7.64936624e-11] [ 4.22949627e-10 -4.22949627e-10 7.64936624e-11] [-4.22949627e-10 4.22949627e-10 7.64936624e-11] [-4.22949627e-10 -4.22949627e-10 7.64936624e-11] [ 4.22949627e-10 4.22949627e-10 7.64936624e-11]] stress = [-1.82873744e-10 -1.82873744e-10 -3.86643098e-10 2.88029903e-25 2.71813314e-33 -1.98858172e-48] energy per atom = -10.042734096823699 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0