element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 22:13:07 -135.860411 2.319614 BFGS: 1 22:13:07 -136.092918 2.304056 BFGS: 2 22:13:07 -136.430308 2.278759 BFGS: 3 22:13:07 -136.753208 2.251474 BFGS: 4 22:13:07 -137.062224 2.222411 BFGS: 5 22:13:08 -137.357894 2.191777 BFGS: 6 22:13:08 -137.640734 2.159781 BFGS: 7 22:13:08 -137.911261 2.126633 BFGS: 8 22:13:08 -138.170017 2.092534 BFGS: 9 22:13:08 -138.417567 2.057675 BFGS: 10 22:13:08 -138.654502 2.022229 BFGS: 11 22:13:08 -138.881428 1.986346 BFGS: 12 22:13:08 -139.098958 1.950147 BFGS: 13 22:13:08 -139.307693 1.913728 BFGS: 14 22:13:08 -139.508214 1.877150 BFGS: 15 22:13:09 -139.701072 1.840449 BFGS: 16 22:13:09 -139.886774 1.803633 BFGS: 17 22:13:09 -140.065780 1.766685 BFGS: 18 22:13:09 -140.238499 1.729570 BFGS: 19 22:13:09 -140.405282 1.692235 BFGS: 20 22:13:09 -140.566428 1.654614 BFGS: 21 22:13:09 -140.722178 1.616633 BFGS: 22 22:13:09 -140.872723 1.578217 BFGS: 23 22:13:09 -141.018202 1.539291 BFGS: 24 22:13:10 -141.158714 1.499775 BFGS: 25 22:13:10 -141.294315 1.459587 BFGS: 26 22:13:10 -141.425027 1.418646 BFGS: 27 22:13:10 -141.550848 1.376879 BFGS: 28 22:13:10 -141.671756 1.334213 BFGS: 29 22:13:10 -141.787720 1.290586 BFGS: 30 22:13:10 -141.898708 1.245948 BFGS: 31 22:13:10 -142.004694 1.200256 BFGS: 32 22:13:10 -142.105667 1.153482 BFGS: 33 22:13:11 -142.201640 1.105615 BFGS: 34 22:13:11 -142.292652 1.056660 BFGS: 35 22:13:11 -142.378773 1.006637 BFGS: 36 22:13:11 -142.460104 0.955582 BFGS: 37 22:13:11 -142.536777 0.903547 BFGS: 38 22:13:11 -142.608956 0.850598 BFGS: 39 22:13:11 -142.676828 0.796810 BFGS: 40 22:13:11 -142.740603 0.742273 BFGS: 41 22:13:12 -142.800506 0.687081 BFGS: 42 22:13:12 -142.856771 0.631340 BFGS: 43 22:13:12 -142.909636 0.575159 BFGS: 44 22:13:12 -142.959335 0.518655 BFGS: 45 22:13:12 -143.006098 0.461956 BFGS: 46 22:13:12 -143.050140 0.405195 BFGS: 47 22:13:12 -143.091659 0.349669 BFGS: 48 22:13:12 -143.130834 0.337755 BFGS: 49 22:13:12 -143.167822 0.322372 BFGS: 50 22:13:13 -143.202751 0.303003 BFGS: 51 22:13:13 -143.235725 0.278968 BFGS: 52 22:13:13 -143.266820 0.263095 BFGS: 53 22:13:13 -143.296099 0.281952 BFGS: 54 22:13:13 -143.323635 0.297372 BFGS: 55 22:13:13 -143.349668 0.307084 BFGS: 56 22:13:13 -143.375003 0.303632 BFGS: 57 22:13:13 -143.392054 0.276902 BFGS: 58 22:13:13 -143.414219 0.210505 BFGS: 59 22:13:14 -143.423458 0.163224 BFGS: 60 22:13:14 -143.426426 0.143876 BFGS: 61 22:13:14 -143.428732 0.143591 BFGS: 62 22:13:14 -143.434196 0.151195 BFGS: 63 22:13:14 -143.442133 0.136903 BFGS: 64 22:13:14 -143.449882 0.105766 BFGS: 65 22:13:14 -143.454828 0.106779 BFGS: 66 22:13:14 -143.457608 0.109305 BFGS: 67 22:13:15 -143.459594 0.108301 BFGS: 68 22:13:15 -143.463156 0.098497 BFGS: 69 22:13:15 -143.466539 0.079111 BFGS: 70 22:13:15 -143.469385 0.059291 BFGS: 71 22:13:15 -143.470923 0.047553 BFGS: 72 22:13:15 -143.471875 0.039194 BFGS: 73 22:13:15 -143.472802 0.039171 BFGS: 74 22:13:15 -143.473729 0.042364 BFGS: 75 22:13:15 -143.474403 0.036720 BFGS: 76 22:13:16 -143.474813 0.023475 BFGS: 77 22:13:16 -143.475053 0.015455 BFGS: 78 22:13:16 -143.475195 0.017785 BFGS: 79 22:13:16 -143.475312 0.015915 BFGS: 80 22:13:16 -143.475426 0.015769 BFGS: 81 22:13:16 -143.475522 0.011363 BFGS: 82 22:13:16 -143.475581 0.009337 BFGS: 83 22:13:16 -143.475612 0.007365 BFGS: 84 22:13:17 -143.475631 0.006818 BFGS: 85 22:13:17 -143.475641 0.006612 BFGS: 86 22:13:17 -143.475646 0.006624 BFGS: 87 22:13:17 -143.475650 0.006641 BFGS: 88 22:13:17 -143.475655 0.006545 BFGS: 89 22:13:17 -143.475665 0.006112 BFGS: 90 22:13:17 -143.475680 0.005099 BFGS: 91 22:13:18 -143.475695 0.004341 BFGS: 92 22:13:18 -143.475704 0.004059 BFGS: 93 22:13:18 -143.475709 0.003360 BFGS: 94 22:13:18 -143.475715 0.002669 BFGS: 95 22:13:18 -143.475721 0.002660 BFGS: 96 22:13:18 -143.475726 0.002910 BFGS: 97 22:13:18 -143.475729 0.002689 BFGS: 98 22:13:18 -143.475733 0.002846 BFGS: 99 22:13:19 -143.475737 0.002698 BFGS: 100 22:13:19 -143.475742 0.002032 BFGS: 101 22:13:19 -143.475744 0.001960 BFGS: 102 22:13:19 -143.475745 0.001656 BFGS: 103 22:13:19 -143.475746 0.001152 BFGS: 104 22:13:19 -143.475747 0.000521 BFGS: 105 22:13:19 -143.475747 0.000354 BFGS: 106 22:13:19 -143.475747 0.000422 BFGS: 107 22:13:20 -143.475747 0.000434 BFGS: 108 22:13:20 -143.475747 0.000433 BFGS: 109 22:13:20 -143.475748 0.000407 BFGS: 110 22:13:20 -143.475748 0.000346 BFGS: 111 22:13:20 -143.475748 0.000320 BFGS: 112 22:13:20 -143.475748 0.000335 BFGS: 113 22:13:20 -143.475748 0.000346 BFGS: 114 22:13:21 -143.475748 0.000377 BFGS: 115 22:13:21 -143.475748 0.000296 BFGS: 116 22:13:21 -143.475748 0.000124 BFGS: 117 22:13:21 -143.475748 0.000040 BFGS: 118 22:13:21 -143.475748 0.000007 BFGS: 119 22:13:21 -143.475748 0.000001 BFGS: 120 22:13:21 -143.475748 0.000000 BFGS: 121 22:13:22 -143.475748 0.000000 Minimization converged after 121 steps. Maximum force component: 8.688981673956657e-09 eV/Angstrom Maximum stress component: 9.869380802396589e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.18689096e-01 2.00944238e-01 9.19292892e-01] [3.81310904e-01 2.00944238e-01 5.80707108e-01] [1.18689096e-01 7.00944238e-01 9.19292892e-01] [8.81310904e-01 7.00944238e-01 5.80707108e-01] [3.81310904e-01 7.99055762e-01 8.07071077e-02] [6.18689096e-01 7.99055762e-01 4.19292892e-01] [8.81310904e-01 2.99055762e-01 8.07071077e-02] [1.18689096e-01 2.99055762e-01 4.19292892e-01] [2.18622254e-17 5.76709386e-01 2.50000000e-01] [5.00000000e-01 7.67093858e-02 2.50000000e-01] [1.00000000e+00 4.23290614e-01 7.50000000e-01] [5.00000000e-01 9.23290614e-01 7.50000000e-01] [5.96888557e-01 4.16149790e-01 5.92861562e-01] [4.03111443e-01 4.16149790e-01 9.07138438e-01] [9.68885571e-02 9.16149790e-01 5.92861562e-01] [9.03111443e-01 9.16149790e-01 9.07138438e-01] [4.03111443e-01 5.83850210e-01 4.07138438e-01] [5.96888557e-01 5.83850210e-01 9.28615617e-02] [9.03111443e-01 8.38502099e-02 4.07138438e-01] [9.68885571e-02 8.38502099e-02 9.28615617e-02] [7.17678350e-01 9.03330535e-01 7.03891265e-01] [2.82321650e-01 9.03330535e-01 7.96108735e-01] [2.17678350e-01 4.03330535e-01 7.03891265e-01] [7.82321650e-01 4.03330535e-01 7.96108735e-01] [2.82321650e-01 9.66694647e-02 2.96108735e-01] [7.17678350e-01 9.66694647e-02 2.03891265e-01] [7.82321650e-01 5.96669465e-01 2.96108735e-01] [2.17678350e-01 5.96669465e-01 2.03891265e-01]] cellpar = Cell([[11.433459103419883, -6.667600168545381e-19, 0.06715006303919319], [-2.7861466410526685e-19, 4.530572097839156, 7.5171186292834525e-19], [0.7849218571258201, 7.230676101746941e-19, 4.853187648046958]]) forces = [[ 1.55723159e-09 -2.04081629e-09 2.95700966e-09] [-1.55723159e-09 -2.04081629e-09 -2.95700966e-09] [ 1.55723159e-09 -2.04081629e-09 2.95700966e-09] [-1.55723159e-09 -2.04081629e-09 -2.95700966e-09] [-1.55723159e-09 2.04081629e-09 -2.95700966e-09] [ 1.55723159e-09 2.04081629e-09 2.95700966e-09] [-1.55723159e-09 2.04081629e-09 -2.95700966e-09] [ 1.55723159e-09 2.04081629e-09 2.95700966e-09] [ 2.63274767e-28 -4.29946213e-09 -7.13372752e-28] [ 2.63274767e-28 -4.29946213e-09 -7.13372752e-28] [-2.63274767e-28 4.29946213e-09 7.13372752e-28] [-2.63197367e-28 4.29946213e-09 7.13851313e-28] [ 8.68898167e-09 -8.92112510e-11 -2.92217227e-09] [-8.68898167e-09 -8.92112510e-11 2.92217227e-09] [ 8.68898167e-09 -8.92112510e-11 -2.92217227e-09] [-8.68898167e-09 -8.92112510e-11 2.92217227e-09] [-8.68898167e-09 8.92112510e-11 2.92217227e-09] [ 8.68898167e-09 8.92112510e-11 -2.92217227e-09] [-8.68898167e-09 8.92112510e-11 2.92217227e-09] [ 8.68898167e-09 8.92112510e-11 -2.92217227e-09] [-6.52160785e-10 -1.62632601e-09 -3.75847372e-10] [ 6.52160785e-10 -1.62632601e-09 3.75847372e-10] [-6.52160785e-10 -1.62632601e-09 -3.75847372e-10] [ 6.52160785e-10 -1.62632601e-09 3.75847372e-10] [ 6.52160785e-10 1.62632601e-09 3.75847372e-10] [-6.52160785e-10 1.62632601e-09 -3.75847372e-10] [ 6.52160785e-10 1.62632601e-09 3.75847372e-10] [-6.52160785e-10 1.62632601e-09 -3.75847372e-10]] stress = [-1.97740783e-10 -4.85450006e-10 9.86938080e-10 -1.54934228e-29 -2.65889108e-10 -7.81482013e-30] energy per atom = -5.1241338554843425 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 22:13:36 -136.472824 2.148187 BFGS: 1 22:13:36 -136.684845 2.135508 BFGS: 2 22:13:36 -137.016548 2.111873 BFGS: 3 22:13:36 -137.333344 2.084961 BFGS: 4 22:13:36 -137.636146 2.055100 BFGS: 5 22:13:36 -137.925831 2.022653 BFGS: 6 22:13:36 -138.203263 1.988005 BFGS: 7 22:13:36 -138.469280 1.951534 BFGS: 8 22:13:37 -138.724674 1.913598 BFGS: 9 22:13:37 -138.970162 1.874506 BFGS: 10 22:13:37 -139.206372 1.834510 BFGS: 11 22:13:37 -139.433825 1.793798 BFGS: 12 22:13:37 -139.652943 1.752498 BFGS: 13 22:13:37 -139.864054 1.710685 BFGS: 14 22:13:37 -140.067411 1.668403 BFGS: 15 22:13:37 -140.263215 1.625659 BFGS: 16 22:13:37 -140.451632 1.582440 BFGS: 17 22:13:38 -140.632809 1.538719 BFGS: 18 22:13:38 -140.806884 1.494461 BFGS: 19 22:13:38 -140.973993 1.449631 BFGS: 20 22:13:38 -141.134275 1.404194 BFGS: 21 22:13:38 -141.287872 1.358119 BFGS: 22 22:13:38 -141.434925 1.311378 BFGS: 23 22:13:38 -141.575573 1.263946 BFGS: 24 22:13:38 -141.709953 1.215803 BFGS: 25 22:13:39 -141.838197 1.166927 BFGS: 26 22:13:39 -141.960431 1.117302 BFGS: 27 22:13:39 -142.076774 1.066914 BFGS: 28 22:13:39 -142.187345 1.015752 BFGS: 29 22:13:39 -142.292255 0.963805 BFGS: 30 22:13:39 -142.391617 0.911071 BFGS: 31 22:13:39 -142.485541 0.857549 BFGS: 32 22:13:39 -142.574140 0.803248 BFGS: 33 22:13:40 -142.657529 0.748182 BFGS: 34 22:13:40 -142.735826 0.692372 BFGS: 35 22:13:40 -142.809153 0.635850 BFGS: 36 22:13:40 -142.877631 0.578658 BFGS: 37 22:13:40 -142.941379 0.520849 BFGS: 38 22:13:40 -143.000520 0.462492 BFGS: 39 22:13:40 -143.055183 0.403670 BFGS: 40 22:13:40 -143.105506 0.344490 BFGS: 41 22:13:40 -143.151633 0.285084 BFGS: 42 22:13:41 -143.193719 0.255688 BFGS: 43 22:13:41 -143.231930 0.243184 BFGS: 44 22:13:41 -143.266454 0.228259 BFGS: 45 22:13:41 -143.297521 0.209969 BFGS: 46 22:13:41 -143.325449 0.187894 BFGS: 47 22:13:41 -143.350815 0.228776 BFGS: 48 22:13:41 -143.374984 0.259074 BFGS: 49 22:13:41 -143.391179 0.240255 BFGS: 50 22:13:42 -143.413002 0.165055 BFGS: 51 22:13:42 -143.419412 0.119987 BFGS: 52 22:13:42 -143.421138 0.106282 BFGS: 53 22:13:42 -143.422785 0.101761 BFGS: 54 22:13:42 -143.426448 0.105848 BFGS: 55 22:13:42 -143.431701 0.108523 BFGS: 56 22:13:42 -143.437026 0.106025 BFGS: 57 22:13:42 -143.440455 0.101641 BFGS: 58 22:13:43 -143.443023 0.108701 BFGS: 59 22:13:43 -143.445884 0.113884 BFGS: 60 22:13:43 -143.449571 0.112139 BFGS: 61 22:13:43 -143.453143 0.098347 BFGS: 62 22:13:43 -143.455809 0.078665 BFGS: 63 22:13:43 -143.457978 0.068914 BFGS: 64 22:13:43 -143.460481 0.071215 BFGS: 65 22:13:43 -143.463625 0.077733 BFGS: 66 22:13:43 -143.466857 0.079493 BFGS: 67 22:13:44 -143.469646 0.068570 BFGS: 68 22:13:44 -143.471965 0.051110 BFGS: 69 22:13:44 -143.473518 0.032539 BFGS: 70 22:13:44 -143.474196 0.031235 BFGS: 71 22:13:44 -143.474479 0.024250 BFGS: 72 22:13:44 -143.474669 0.016829 BFGS: 73 22:13:44 -143.474856 0.018209 BFGS: 74 22:13:44 -143.475017 0.019110 BFGS: 75 22:13:44 -143.475127 0.014503 BFGS: 76 22:13:44 -143.475198 0.016063 BFGS: 77 22:13:45 -143.475246 0.016469 BFGS: 78 22:13:45 -143.475274 0.015427 BFGS: 79 22:13:45 -143.475293 0.014024 BFGS: 80 22:13:45 -143.475315 0.012580 BFGS: 81 22:13:45 -143.475346 0.011226 BFGS: 82 22:13:45 -143.475385 0.010273 BFGS: 83 22:13:45 -143.475432 0.010909 BFGS: 84 22:13:45 -143.475494 0.011085 BFGS: 85 22:13:45 -143.475575 0.009681 BFGS: 86 22:13:45 -143.475659 0.008457 BFGS: 87 22:13:46 -143.475709 0.005312 BFGS: 88 22:13:46 -143.475726 0.004128 BFGS: 89 22:13:46 -143.475733 0.003395 BFGS: 90 22:13:46 -143.475737 0.002034 BFGS: 91 22:13:46 -143.475741 0.001740 BFGS: 92 22:13:46 -143.475742 0.001518 BFGS: 93 22:13:46 -143.475743 0.001347 BFGS: 94 22:13:46 -143.475743 0.001175 BFGS: 95 22:13:46 -143.475745 0.001050 BFGS: 96 22:13:46 -143.475746 0.001046 BFGS: 97 22:13:47 -143.475746 0.001097 BFGS: 98 22:13:47 -143.475746 0.001104 BFGS: 99 22:13:47 -143.475747 0.001028 BFGS: 100 22:13:47 -143.475747 0.000845 BFGS: 101 22:13:47 -143.475747 0.000671 BFGS: 102 22:13:47 -143.475747 0.000604 BFGS: 103 22:13:47 -143.475747 0.000578 BFGS: 104 22:13:47 -143.475747 0.000528 BFGS: 105 22:13:47 -143.475747 0.000433 BFGS: 106 22:13:47 -143.475748 0.000338 BFGS: 107 22:13:48 -143.475748 0.000321 BFGS: 108 22:13:48 -143.475748 0.000154 BFGS: 109 22:13:48 -143.475748 0.000029 BFGS: 110 22:13:48 -143.475748 0.000003 BFGS: 111 22:13:48 -143.475748 0.000000 BFGS: 112 22:13:48 -143.475748 0.000000 Minimization converged after 112 steps. Maximum force component: 9.330758653714714e-09 eV/Angstrom Maximum stress component: 7.409125849251413e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.8813109 0.70094424 0.08070711] [0.1186891 0.70094424 0.41929289] [0.3813109 0.20094424 0.08070711] [0.6186891 0.20094424 0.41929289] [0.1186891 0.29905576 0.91929289] [0.8813109 0.29905576 0.58070711] [0.6186891 0.79905576 0.91929289] [0.3813109 0.79905576 0.58070711] [1. 0.42329061 0.25 ] [0.5 0.92329061 0.25 ] [1. 0.57670939 0.75 ] [0.5 0.07670939 0.75 ] [0.90311144 0.91614979 0.40713844] [0.09688856 0.91614979 0.09286156] [0.40311144 0.41614979 0.40713844] [0.59688856 0.41614979 0.09286156] [0.09688856 0.08385021 0.59286156] [0.90311144 0.08385021 0.90713844] [0.59688856 0.58385021 0.59286156] [0.40311144 0.58385021 0.90713844] [0.78232165 0.40333053 0.29610873] [0.21767835 0.40333053 0.20389127] [0.28232165 0.90333053 0.29610873] [0.71767835 0.90333053 0.20389127] [0.21767835 0.59666947 0.70389127] [0.78232165 0.59666947 0.79610873] [0.71767835 0.09666947 0.70389127] [0.28232165 0.09666947 0.79610873]] cellpar = Cell([[11.431109067251636, 4.499808442215323e-19, -0.2413333720153116], [2.4874422790434875e-19, 4.53057210291925, -4.361356956765983e-18], [0.9155684807189953, -4.328314642059128e-18, 4.830245022361524]]) forces = [[ 2.65365722e-09 -5.07636702e-09 4.13882609e-09] [-2.65365722e-09 -5.07636702e-09 -4.13882609e-09] [ 2.65365722e-09 -5.07636702e-09 4.13882609e-09] [-2.65365722e-09 -5.07636702e-09 -4.13882609e-09] [-2.65365722e-09 5.07636702e-09 -4.13882609e-09] [ 2.65365722e-09 5.07636702e-09 4.13882609e-09] [-2.65365722e-09 5.07636702e-09 -4.13882609e-09] [ 2.65365722e-09 5.07636702e-09 4.13882609e-09] [-4.64278315e-28 -8.43573160e-09 8.12068403e-27] [-4.65405509e-28 -8.43573160e-09 8.12070783e-27] [ 4.63714717e-28 8.43573160e-09 -8.12067213e-27] [ 4.63151120e-28 8.43573160e-09 -8.12066023e-27] [-2.70331636e-09 -2.24388790e-09 9.43558855e-10] [ 2.70331636e-09 -2.24388790e-09 -9.43558855e-10] [-2.70331636e-09 -2.24388790e-09 9.43558855e-10] [ 2.70331636e-09 -2.24388790e-09 -9.43558855e-10] [ 2.70331636e-09 2.24388790e-09 -9.43558855e-10] [-2.70331636e-09 2.24388790e-09 9.43558855e-10] [ 2.70331636e-09 2.24388790e-09 -9.43558855e-10] [-2.70331636e-09 2.24388790e-09 9.43558855e-10] [-9.33075865e-09 -6.60712548e-10 -5.10333701e-10] [ 9.33075865e-09 -6.60712548e-10 5.10333701e-10] [-9.33075865e-09 -6.60712548e-10 -5.10333701e-10] [ 9.33075865e-09 -6.60712548e-10 5.10333701e-10] [ 9.33075865e-09 6.60712548e-10 5.10333701e-10] [-9.33075865e-09 6.60712548e-10 -5.10333701e-10] [ 9.33075865e-09 6.60712548e-10 5.10333701e-10] [-9.33075865e-09 6.60712548e-10 -5.10333701e-10]] stress = [ 1.36767640e-10 7.40912585e-10 3.47411806e-10 1.06832921e-29 -2.04091548e-10 -1.19930209e-30] energy per atom = -5.124133855484346 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0