element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 12:33:52 -127.383705 10.900686 BFGS: 1 12:33:53 -129.233013 10.412498 BFGS: 2 12:33:53 -130.863922 10.019551 BFGS: 3 12:33:53 -132.349807 9.689894 BFGS: 4 12:33:54 -133.720316 9.409863 BFGS: 5 12:33:54 -134.992193 9.167705 BFGS: 6 12:33:54 -136.177763 8.948042 BFGS: 7 12:33:54 -137.287510 8.732506 BFGS: 8 12:33:55 -138.330368 8.506043 BFGS: 9 12:33:55 -139.313818 8.263579 BFGS: 10 12:33:55 -140.244105 8.009439 BFGS: 11 12:33:56 -141.126184 7.750917 BFGS: 12 12:33:56 -141.963959 7.493534 BFGS: 13 12:33:56 -142.760737 7.240289 BFGS: 14 12:33:56 -143.519447 6.992432 BFGS: 15 12:33:56 -144.242663 6.750226 BFGS: 16 12:33:57 -144.932602 6.513520 BFGS: 17 12:33:57 -145.591189 6.281985 BFGS: 18 12:33:57 -146.220089 6.055273 BFGS: 19 12:33:57 -146.820755 5.833078 BFGS: 20 12:33:58 -147.394470 5.615153 BFGS: 21 12:33:58 -147.942372 5.401309 BFGS: 22 12:33:58 -148.465482 5.191401 BFGS: 23 12:33:58 -148.964716 4.985322 BFGS: 24 12:33:59 -149.440909 4.782991 BFGS: 25 12:33:59 -149.894820 4.584345 BFGS: 26 12:33:59 -150.327146 4.389338 BFGS: 27 12:33:59 -150.738537 4.197938 BFGS: 28 12:34:00 -151.129596 4.010128 BFGS: 29 12:34:00 -151.500896 3.825828 BFGS: 30 12:34:00 -151.852952 3.644874 BFGS: 31 12:34:00 -152.186256 3.467325 BFGS: 32 12:34:01 -152.501285 3.293144 BFGS: 33 12:34:01 -152.798496 3.122296 BFGS: 34 12:34:01 -153.078329 2.954747 BFGS: 35 12:34:01 -153.341211 2.790468 BFGS: 36 12:34:02 -153.587555 2.629432 BFGS: 37 12:34:02 -153.817765 2.471613 BFGS: 38 12:34:02 -154.032236 2.316993 BFGS: 39 12:34:03 -154.231356 2.165554 BFGS: 40 12:34:03 -154.415508 2.017286 BFGS: 41 12:34:03 -154.585071 1.872185 BFGS: 42 12:34:04 -154.740421 1.730250 BFGS: 43 12:34:04 -154.881933 1.591491 BFGS: 44 12:34:04 -155.009982 1.455926 BFGS: 45 12:34:04 -155.124946 1.323581 BFGS: 46 12:34:05 -155.227207 1.194496 BFGS: 47 12:34:05 -155.317155 1.068727 BFGS: 48 12:34:05 -155.395191 0.946345 BFGS: 49 12:34:05 -155.461731 0.827449 BFGS: 50 12:34:06 -155.517213 0.712164 BFGS: 51 12:34:06 -155.562109 0.600666 BFGS: 52 12:34:06 -155.596939 0.493195 BFGS: 53 12:34:06 -155.622301 0.390108 BFGS: 54 12:34:07 -155.638928 0.292002 BFGS: 55 12:34:07 -155.647863 0.200105 BFGS: 56 12:34:07 -155.650938 0.187957 BFGS: 57 12:34:07 -155.652893 0.205603 BFGS: 58 12:34:08 -155.659607 0.235086 BFGS: 59 12:34:08 -155.667602 0.247900 BFGS: 60 12:34:08 -155.676867 0.244877 BFGS: 61 12:34:08 -155.687119 0.225188 BFGS: 62 12:34:09 -155.697865 0.185628 BFGS: 63 12:34:09 -155.708140 0.117602 BFGS: 64 12:34:09 -155.714244 0.083695 BFGS: 65 12:34:09 -155.715652 0.056985 BFGS: 66 12:34:10 -155.716609 0.028656 BFGS: 67 12:34:10 -155.716796 0.018092 BFGS: 68 12:34:10 -155.716928 0.012591 BFGS: 69 12:34:11 -155.716955 0.010762 BFGS: 70 12:34:11 -155.716963 0.007448 BFGS: 71 12:34:11 -155.716966 0.004059 BFGS: 72 12:34:11 -155.716968 0.001193 BFGS: 73 12:34:12 -155.716968 0.000658 BFGS: 74 12:34:12 -155.716968 0.000420 BFGS: 75 12:34:12 -155.716968 0.000212 BFGS: 76 12:34:12 -155.716968 0.000097 BFGS: 77 12:34:13 -155.716968 0.000073 BFGS: 78 12:34:13 -155.716968 0.000046 BFGS: 79 12:34:13 -155.716968 0.000019 BFGS: 80 12:34:13 -155.716968 0.000009 BFGS: 81 12:34:14 -155.716968 0.000005 BFGS: 82 12:34:14 -155.716968 0.000003 BFGS: 83 12:34:14 -155.716968 0.000002 BFGS: 84 12:34:14 -155.716968 0.000001 BFGS: 85 12:34:15 -155.716968 0.000000 BFGS: 86 12:34:15 -155.716968 0.000000 BFGS: 87 12:34:15 -155.716968 0.000000 BFGS: 88 12:34:15 -155.716968 0.000000 BFGS: 89 12:34:16 -155.716968 0.000000 BFGS: 90 12:34:16 -155.716968 0.000000 BFGS: 91 12:34:16 -155.716968 0.000000 BFGS: 92 12:34:16 -155.716968 0.000000 Minimization converged after 92 steps. Maximum force component: 5.432843287009829e-09 eV/Angstrom Maximum stress component: 1.1338749198216691e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.18999158 0.81000842 0.68660449] [0.18999158 0.37998316 0.68660449] [0.62001684 0.81000842 0.68660449] [0.81000842 0.18999158 0.18660449] [0.81000842 0.62001684 0.18660449] [0.37998316 0.18999158 0.18660449] [0.33333333 0.66666667 0.92427127] [0.66666667 0.33333333 0.42427127] [0.54339833 0.45660167 0.89193788] [0.54339833 0.08679665 0.89193788] [0.91320335 0.45660167 0.89193788] [0.45660167 0.54339833 0.39193788] [0.45660167 0.91320335 0.39193788] [0.08679665 0.54339833 0.39193788] [0.12236842 0.87763158 0.09494239] [0.12236842 0.24473683 0.09494239] [0.75526317 0.87763158 0.09494239] [0.87763158 0.12236842 0.59494239] [0.87763158 0.75526317 0.59494239] [0.24473683 0.12236842 0.59494239]] cellpar = Cell([[7.94435400401059, -2.2386126945650028e-17, -3.568789822617686e-37], [-3.972177002005295, 6.8800123841297935, 9.283006253736657e-38], [-4.527106222237332e-37, 3.959797494609951e-37, 5.199736393473354]]) forces = [[ 1.26817575e-09 -7.32181611e-10 -5.34043285e-09] [-4.93080933e-26 1.46436322e-09 -5.34043285e-09] [-1.26817575e-09 -7.32181611e-10 -5.34043285e-09] [-1.26817575e-09 7.32181611e-10 -5.34043285e-09] [-1.56767852e-25 -1.46436322e-09 -5.34043285e-09] [ 1.26817575e-09 7.32181611e-10 -5.34043285e-09] [-1.30562298e-30 4.52281066e-31 -4.91523177e-09] [ 7.99694074e-31 -4.80548633e-31 -4.91523177e-09] [ 2.81967213e-09 -1.62793846e-09 3.55364425e-09] [ 4.68315534e-25 3.25587693e-09 3.55364425e-09] [-2.81967213e-09 -1.62793846e-09 3.55364425e-09] [-2.81967213e-09 1.62793846e-09 3.55364425e-09] [-8.79029009e-25 -3.25587693e-09 3.55364425e-09] [ 2.81967213e-09 1.62793846e-09 3.55364425e-09] [-4.70498030e-09 2.71642164e-09 3.42519909e-09] [ 8.79448789e-26 -5.43284329e-09 3.42519909e-09] [ 4.70498030e-09 2.71642164e-09 3.42519909e-09] [ 4.70498030e-09 -2.71642164e-09 3.42519909e-09] [-8.79448789e-26 5.43284329e-09 3.42519909e-09] [-4.70498030e-09 -2.71642164e-09 3.42519909e-09]] stress = [-5.35793928e-11 -5.35793928e-11 -1.13387492e-10 -1.14849381e-34 1.98924963e-34 3.29096819e-27] energy per atom = -7.785848411141126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0