element(s): ['Ni', 'Zr'] AFLOW prototype label: A23B6_cF116_225_ad2f_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3747', '0.71461642', '0.87979312', '0.67041534'] model name: EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.25 ] [0.87979312 0.87979312 0.87979312] [0.67041534 0.67041534 0.67041534] [0.71461642 0. 0. ]] spacegroup = 225 cell = [[11.3747, 0, 0], [0, 11.3747, 0], [0, 0, 11.3747]] ========================================= Step Time Energy fmax BFGS: 0 11:05:43 -603.768687 0.7459 BFGS: 1 11:05:43 -603.993675 0.7373 BFGS: 2 11:05:44 -604.614745 0.7040 BFGS: 3 11:05:45 -604.744956 0.6796 BFGS: 4 11:05:47 -604.776717 0.6712 BFGS: 5 11:05:48 -604.887057 0.6415 BFGS: 6 11:05:49 -604.979562 0.6141 BFGS: 7 11:05:50 -605.059677 0.5888 BFGS: 8 11:05:52 -605.131606 0.5654 BFGS: 9 11:05:53 -605.198413 0.5436 BFGS: 10 11:05:54 -605.262207 0.5232 BFGS: 11 11:05:55 -605.324371 0.5041 BFGS: 12 11:05:56 -605.385772 0.4859 BFGS: 13 11:05:56 -605.446929 0.4686 BFGS: 14 11:05:57 -605.508136 0.4522 BFGS: 15 11:05:58 -605.569543 0.4364 BFGS: 16 11:05:59 -605.631210 0.4212 BFGS: 17 11:06:00 -605.693141 0.4067 BFGS: 18 11:06:01 -605.755303 0.3927 BFGS: 19 11:06:02 -605.817648 0.3792 BFGS: 20 11:06:03 -605.880113 0.3662 BFGS: 21 11:06:05 -605.942633 0.3536 BFGS: 22 11:06:06 -606.005146 0.3416 BFGS: 23 11:06:07 -606.067592 0.3300 BFGS: 24 11:06:08 -606.129919 0.3189 BFGS: 25 11:06:09 -606.192082 0.3082 BFGS: 26 11:06:10 -606.254046 0.3088 BFGS: 27 11:06:11 -606.315782 0.3115 BFGS: 28 11:06:12 -606.377273 0.3142 BFGS: 29 11:06:13 -606.438508 0.3168 BFGS: 30 11:06:14 -606.499492 0.3194 BFGS: 31 11:06:15 -606.560235 0.3221 BFGS: 32 11:06:16 -606.620761 0.3249 BFGS: 33 11:06:17 -606.681101 0.3280 BFGS: 34 11:06:18 -606.741301 0.3312 BFGS: 35 11:06:19 -606.801411 0.3348 BFGS: 36 11:06:20 -606.861493 0.3388 BFGS: 37 11:06:20 -606.921616 0.3431 BFGS: 38 11:06:21 -606.981849 0.3478 BFGS: 39 11:06:23 -607.042266 0.3529 BFGS: 40 11:06:24 -607.102932 0.3585 BFGS: 41 11:06:25 -607.163900 0.3645 BFGS: 42 11:06:26 -607.225068 0.3711 BFGS: 43 11:06:28 -607.286702 0.3782 BFGS: 44 11:06:29 -607.349035 0.3857 BFGS: 45 11:06:30 -607.412276 0.3935 BFGS: 46 11:06:31 -607.476618 0.4015 BFGS: 47 11:06:32 -607.542239 0.4097 BFGS: 48 11:06:33 -607.609297 0.4180 BFGS: 49 11:06:34 -607.677936 0.4263 BFGS: 50 11:06:34 -607.748274 0.4345 BFGS: 51 11:06:35 -607.820412 0.4426 BFGS: 52 11:06:36 -607.894423 0.4505 BFGS: 53 11:06:36 -607.970354 0.4580 BFGS: 54 11:06:37 -608.048219 0.4653 BFGS: 55 11:06:38 -608.128004 0.4721 BFGS: 56 11:06:38 -608.209655 0.4783 BFGS: 57 11:06:39 -608.293084 0.4840 BFGS: 58 11:06:40 -608.378162 0.4890 BFGS: 59 11:06:40 -608.464719 0.4932 BFGS: 60 11:06:41 -608.552544 0.4966 BFGS: 61 11:06:42 -608.641389 0.4992 BFGS: 62 11:06:43 -608.730963 0.5008 BFGS: 63 11:06:44 -608.820944 0.5014 BFGS: 64 11:06:45 -608.910972 0.5011 BFGS: 65 11:06:45 -609.000802 0.4996 BFGS: 66 11:06:46 -609.090312 0.4971 BFGS: 67 11:06:47 -609.179352 0.4934 BFGS: 68 11:06:47 -609.267755 0.4886 BFGS: 69 11:06:48 -609.355337 0.4825 BFGS: 70 11:06:49 -609.441904 0.4753 BFGS: 71 11:06:49 -609.527253 0.4669 BFGS: 72 11:06:50 -609.611177 0.4572 BFGS: 73 11:06:51 -609.693464 0.4464 BFGS: 74 11:06:51 -609.773894 0.4343 BFGS: 75 11:06:52 -609.852245 0.4210 BFGS: 76 11:06:53 -609.928286 0.4065 BFGS: 77 11:06:53 -610.001781 0.3908 BFGS: 78 11:06:54 -610.072489 0.3739 BFGS: 79 11:06:54 -610.140163 0.3557 BFGS: 80 11:06:55 -610.204548 0.3363 BFGS: 81 11:06:56 -610.265384 0.3157 BFGS: 82 11:06:56 -610.322403 0.2939 BFGS: 83 11:06:57 -610.375332 0.2708 BFGS: 84 11:06:57 -610.423892 0.2465 BFGS: 85 11:06:58 -610.467794 0.2210 BFGS: 86 11:06:59 -610.506742 0.1942 BFGS: 87 11:06:59 -610.540425 0.1660 BFGS: 88 11:07:00 -610.568517 0.1366 BFGS: 89 11:07:00 -610.590658 0.1056 BFGS: 90 11:07:01 -610.606443 0.0730 BFGS: 91 11:07:01 -610.615360 0.0382 BFGS: 92 11:07:01 -610.617205 0.0188 BFGS: 93 11:07:02 -610.617470 0.0181 BFGS: 94 11:07:02 -610.618537 0.0096 BFGS: 95 11:07:03 -610.618602 0.0087 BFGS: 96 11:07:04 -610.618656 0.0089 BFGS: 97 11:07:04 -610.618730 0.0077 BFGS: 98 11:07:05 -610.618823 0.0043 BFGS: 99 11:07:05 -610.618871 0.0011 BFGS: 100 11:07:06 -610.618880 0.0003 BFGS: 101 11:07:06 -610.618881 0.0000 BFGS: 102 11:07:07 -610.618881 0.0000 BFGS: 103 11:07:07 -610.618881 0.0000 BFGS: 104 11:07:08 -610.618881 0.0000 BFGS: 105 11:07:09 -610.618881 0.0000 Minimization converged after 105 steps. Maximum force component: 3.393801427197368e-09 eV/Angstrom Maximum stress component: 9.684595244188165e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] 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] [5.00000000e-01 5.00000000e-01 3.05719638e-35] [1.61399243e-36 2.50000000e-01 2.50000000e-01] [8.80364206e-37 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [2.27845287e-36 7.50000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 1.63050474e-35 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [2.50000000e-01 2.50000000e-01 1.52859819e-35] [7.50000000e-01 2.50000000e-01 3.87244875e-35] [2.50000000e-01 7.50000000e-01 4.07626184e-36] [7.50000000e-01 7.50000000e-01 2.03813092e-36] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [8.78095816e-01 8.78095816e-01 8.78095816e-01] [1.21904184e-01 1.21904184e-01 8.78095816e-01] [1.21904184e-01 8.78095816e-01 1.21904184e-01] [8.78095816e-01 1.21904184e-01 1.21904184e-01] [8.78095816e-01 8.78095816e-01 1.21904184e-01] [1.21904184e-01 1.21904184e-01 1.21904184e-01] [8.78095816e-01 1.21904184e-01 8.78095816e-01] [1.21904184e-01 8.78095816e-01 8.78095816e-01] [8.78095816e-01 3.78095816e-01 3.78095816e-01] [1.21904184e-01 6.21904184e-01 3.78095816e-01] [1.21904184e-01 3.78095816e-01 6.21904184e-01] [8.78095816e-01 6.21904184e-01 6.21904184e-01] [8.78095816e-01 3.78095816e-01 6.21904184e-01] [1.21904184e-01 6.21904184e-01 6.21904184e-01] [8.78095816e-01 6.21904184e-01 3.78095816e-01] [1.21904184e-01 3.78095816e-01 3.78095816e-01] [3.78095816e-01 8.78095816e-01 3.78095816e-01] [6.21904184e-01 1.21904184e-01 3.78095816e-01] [6.21904184e-01 8.78095816e-01 6.21904184e-01] [3.78095816e-01 1.21904184e-01 6.21904184e-01] [3.78095816e-01 8.78095816e-01 6.21904184e-01] [6.21904184e-01 1.21904184e-01 6.21904184e-01] [3.78095816e-01 1.21904184e-01 3.78095816e-01] [6.21904184e-01 8.78095816e-01 3.78095816e-01] [3.78095816e-01 3.78095816e-01 8.78095816e-01] [6.21904184e-01 6.21904184e-01 8.78095816e-01] [6.21904184e-01 3.78095816e-01 1.21904184e-01] [3.78095816e-01 6.21904184e-01 1.21904184e-01] [3.78095816e-01 3.78095816e-01 1.21904184e-01] [6.21904184e-01 6.21904184e-01 1.21904184e-01] [3.78095816e-01 6.21904184e-01 8.78095816e-01] [6.21904184e-01 3.78095816e-01 8.78095816e-01] [6.71420374e-01 6.71420374e-01 6.71420374e-01] [3.28579626e-01 3.28579626e-01 6.71420374e-01] [3.28579626e-01 6.71420374e-01 3.28579626e-01] [6.71420374e-01 3.28579626e-01 3.28579626e-01] [6.71420374e-01 6.71420374e-01 3.28579626e-01] [3.28579626e-01 3.28579626e-01 3.28579626e-01] [6.71420374e-01 3.28579626e-01 6.71420374e-01] [3.28579626e-01 6.71420374e-01 6.71420374e-01] [6.71420374e-01 1.71420374e-01 1.71420374e-01] [3.28579626e-01 8.28579626e-01 1.71420374e-01] [3.28579626e-01 1.71420374e-01 8.28579626e-01] [6.71420374e-01 8.28579626e-01 8.28579626e-01] [6.71420374e-01 1.71420374e-01 8.28579626e-01] [3.28579626e-01 8.28579626e-01 8.28579626e-01] [6.71420374e-01 8.28579626e-01 1.71420374e-01] [3.28579626e-01 1.71420374e-01 1.71420374e-01] [1.71420374e-01 6.71420374e-01 1.71420374e-01] [8.28579626e-01 3.28579626e-01 1.71420374e-01] [8.28579626e-01 6.71420374e-01 8.28579626e-01] [1.71420374e-01 3.28579626e-01 8.28579626e-01] [1.71420374e-01 6.71420374e-01 8.28579626e-01] [8.28579626e-01 3.28579626e-01 8.28579626e-01] [1.71420374e-01 3.28579626e-01 1.71420374e-01] [8.28579626e-01 6.71420374e-01 1.71420374e-01] [1.71420374e-01 1.71420374e-01 6.71420374e-01] [8.28579626e-01 8.28579626e-01 6.71420374e-01] [8.28579626e-01 1.71420374e-01 3.28579626e-01] [1.71420374e-01 8.28579626e-01 3.28579626e-01] [1.71420374e-01 1.71420374e-01 3.28579626e-01] [8.28579626e-01 8.28579626e-01 3.28579626e-01] [1.71420374e-01 8.28579626e-01 6.71420374e-01] [8.28579626e-01 1.71420374e-01 6.71420374e-01] [7.40537718e-01 2.37539332e-37 0.00000000e+00] [2.59462282e-01 0.00000000e+00 4.67495414e-37] [0.00000000e+00 7.40537718e-01 8.56014987e-35] [0.00000000e+00 2.59462282e-01 0.00000000e+00] [3.82454634e-37 0.00000000e+00 7.40537718e-01] [0.00000000e+00 0.00000000e+00 2.59462282e-01] [7.40537718e-01 5.00000000e-01 5.00000000e-01] [2.59462282e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.40537718e-01 5.00000000e-01] [6.61837405e-37 7.59462282e-01 5.00000000e-01] [3.56359359e-37 5.00000000e-01 2.40537718e-01] [5.16972022e-37 5.00000000e-01 7.59462282e-01] [2.40537718e-01 0.00000000e+00 5.00000000e-01] [7.59462282e-01 3.46482256e-35 5.00000000e-01] [5.00000000e-01 7.40537718e-01 5.00000000e-01] [5.00000000e-01 2.59462282e-01 5.00000000e-01] [5.00000000e-01 6.72583204e-35 2.40537718e-01] [5.00000000e-01 0.00000000e+00 7.59462282e-01] [2.40537718e-01 5.00000000e-01 3.66863566e-35] [7.59462282e-01 5.00000000e-01 1.08020939e-34] [5.00000000e-01 2.40537718e-01 1.03944677e-34] [5.00000000e-01 7.59462282e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.40537718e-01] [5.00000000e-01 5.00000000e-01 2.59462282e-01]] cellpar = Cell([[11.811863537182555, 1.7892072037674295e-31, 9.827435873381395e-32], [1.4552895001766175e-31, 11.811863537182555, -2.770655678459267e-19], [-1.66713032625932e-32, -2.7706556784579307e-19, 11.811863537182555]]) 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] [ 2.42654098e-32 -4.36777376e-31 -1.36219944e-29] [-1.21327049e-32 -2.49327086e-30 -1.41220894e-29] [-1.21327049e-32 5.09573606e-30 1.49474924e-29] [-3.16172563e-62 -1.03734627e-30 1.33459754e-29] [-2.23241770e-30 1.36492930e-32 -3.43355549e-30] [-1.16473967e-30 -6.06635245e-33 -3.88246557e-30] [ 4.02805803e-30 -2.65402920e-32 2.81478754e-30] [ 2.07469254e-30 9.09952867e-33 1.26180131e-30] [-2.23241770e-30 8.00758523e-30 2.42654098e-32] [ 6.11488327e-30 8.34730097e-30 -1.21327049e-32] [-3.59128065e-30 -7.49801163e-30 -3.63981147e-32] [ 1.68644598e-30 -6.83071286e-30 1.60224958e-49] [ 8.25023933e-31 -8.65157854e-50 3.68834229e-30] [-4.22218130e-30 -2.42654098e-32 -3.04834211e-30] [ 5.49611532e-30 -3.18742367e-50 1.35886295e-30] [ 3.58824747e-30 -2.42654098e-32 -2.20511912e-30] [ 4.95014360e-30 -7.75279843e-30 1.81853904e-49] [-4.94559383e-30 -8.42919673e-30 -2.42654098e-32] [ 5.19279770e-30 7.61933868e-30 -1.78723399e-49] [-3.59279724e-30 6.55166065e-30 2.42654098e-32] [-1.21327049e-32 1.06282495e-29 3.49421901e-30] [-2.12322336e-32 4.95014360e-30 -3.88246557e-30] [-1.21327049e-32 -3.00891081e-30 4.92587819e-30] [ 3.63981147e-32 -7.53440974e-30 -2.49933721e-30] [-3.21342404e-09 -3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 -3.21342404e-09 3.21342404e-09] [-3.21342404e-09 3.21342404e-09 3.21342404e-09] [-3.21342404e-09 -3.21342404e-09 3.21342404e-09] [ 3.21342404e-09 3.21342404e-09 3.21342404e-09] [-3.21342404e-09 3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 -3.21342404e-09 -3.21342404e-09] [-3.21342404e-09 -3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 -3.21342404e-09 3.21342404e-09] [-3.21342404e-09 3.21342404e-09 3.21342404e-09] [-3.21342404e-09 -3.21342404e-09 3.21342404e-09] [ 3.21342404e-09 3.21342404e-09 3.21342404e-09] [-3.21342404e-09 3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 -3.21342404e-09 -3.21342404e-09] [-3.21342404e-09 -3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 -3.21342404e-09 3.21342404e-09] [-3.21342404e-09 3.21342404e-09 3.21342404e-09] [-3.21342404e-09 -3.21342404e-09 3.21342404e-09] [ 3.21342404e-09 3.21342404e-09 3.21342404e-09] [-3.21342404e-09 3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 -3.21342404e-09 -3.21342404e-09] [-3.21342404e-09 -3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 -3.21342404e-09 3.21342404e-09] [-3.21342404e-09 3.21342404e-09 3.21342404e-09] [-3.21342404e-09 -3.21342404e-09 3.21342404e-09] [ 3.21342404e-09 3.21342404e-09 3.21342404e-09] [-3.21342404e-09 3.21342404e-09 -3.21342404e-09] [ 3.21342404e-09 -3.21342404e-09 -3.21342404e-09] [ 6.79693958e-10 6.79693958e-10 6.79693958e-10] [-6.79693958e-10 -6.79693958e-10 6.79693958e-10] [-6.79693958e-10 6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 -6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 6.79693958e-10 -6.79693958e-10] [-6.79693958e-10 -6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 -6.79693958e-10 6.79693958e-10] [-6.79693958e-10 6.79693958e-10 6.79693958e-10] [ 6.79693958e-10 6.79693958e-10 6.79693958e-10] [-6.79693958e-10 -6.79693958e-10 6.79693958e-10] [-6.79693958e-10 6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 -6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 6.79693958e-10 -6.79693958e-10] [-6.79693958e-10 -6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 -6.79693958e-10 6.79693958e-10] [-6.79693958e-10 6.79693958e-10 6.79693958e-10] [ 6.79693958e-10 6.79693958e-10 6.79693958e-10] [-6.79693958e-10 -6.79693958e-10 6.79693958e-10] [-6.79693958e-10 6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 -6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 6.79693958e-10 -6.79693958e-10] [-6.79693958e-10 -6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 -6.79693958e-10 6.79693958e-10] [-6.79693958e-10 6.79693958e-10 6.79693958e-10] [ 6.79693958e-10 6.79693958e-10 6.79693958e-10] [-6.79693958e-10 -6.79693958e-10 6.79693958e-10] [-6.79693958e-10 6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 -6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 6.79693958e-10 -6.79693958e-10] [-6.79693958e-10 -6.79693958e-10 -6.79693958e-10] [ 6.79693958e-10 -6.79693958e-10 6.79693958e-10] [-6.79693958e-10 6.79693958e-10 6.79693958e-10] [ 3.39380143e-09 5.14077558e-41 2.82363285e-41] [-3.39380143e-09 -5.14077558e-41 -2.82363285e-41] [ 4.18135849e-41 3.39380143e-09 -7.96068729e-29] [-4.18135849e-41 -3.39380143e-09 7.96068729e-29] [-4.79002256e-42 -7.96068729e-29 3.39380143e-09] [ 4.79002256e-42 7.96068729e-29 -3.39380143e-09] [ 3.39380143e-09 5.14077558e-41 2.82363285e-41] [-3.39380143e-09 -5.14077558e-41 -2.82363285e-41] [ 4.18135849e-41 3.39380143e-09 -7.96068729e-29] [-4.18135849e-41 -3.39380143e-09 7.96068729e-29] [-4.79002256e-42 -7.96068729e-29 3.39380143e-09] [ 4.79002256e-42 7.96068729e-29 -3.39380143e-09] [ 3.39380143e-09 5.14077558e-41 2.82363285e-41] [-3.39380143e-09 -5.14077558e-41 -2.82363285e-41] [ 4.18135849e-41 3.39380143e-09 -7.96068729e-29] [-4.18135849e-41 -3.39380143e-09 7.96068729e-29] [-4.79002256e-42 -7.96068729e-29 3.39380143e-09] [ 4.79002256e-42 7.96068729e-29 -3.39380143e-09] [ 3.39380143e-09 5.14077558e-41 2.82363285e-41] [-3.39380143e-09 -5.14077558e-41 -2.82363285e-41] [ 4.18135849e-41 3.39380143e-09 -7.96068729e-29] [-4.18135849e-41 -3.39380143e-09 7.96068729e-29] [-4.79002256e-42 -7.96068729e-29 3.39380143e-09] [ 4.79002256e-42 7.96068729e-29 -3.39380143e-09]] stress = [ 9.68459524e-11 9.68459524e-11 9.68459524e-11 -4.98009453e-27 -6.78865753e-59 -1.67762172e-58] energy per atom = -5.26395587026719 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0