element(s): ['H', 'Mg'] AFLOW prototype label: A2B_oP24_61_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7275', '1.960973', '1.0326811', '0.16793656', '0.7991738', '0.38421068', '0.51121093', '0.97365317', '0.74190157', '0.27095201', '0.88331291', '0.030396216'] model name: Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'Mg'] representative atom coordinates = [[0.16793656 0.7991738 0.38421068] [0.51121093 0.97365317 0.74190157] [0.27095201 0.88331291 0.03039622]] spacegroup = 61 cell = [[4.7275, 0, 0], [0, 9.2705, 0], [0, 0, 4.882]] ========================================= Step Time Energy fmax BFGS: 0 15:47:29 -70.144666 0.2642 BFGS: 1 15:47:30 -70.159694 0.2611 BFGS: 2 15:47:30 -70.274039 0.2046 BFGS: 3 15:47:30 -70.285147 0.1864 BFGS: 4 15:47:30 -70.292724 0.1800 BFGS: 5 15:47:31 -70.317500 0.1672 BFGS: 6 15:47:32 -70.333324 0.1666 BFGS: 7 15:47:32 -70.343632 0.1709 BFGS: 8 15:47:33 -70.348911 0.1721 BFGS: 9 15:47:34 -70.358013 0.1678 BFGS: 10 15:47:34 -70.371575 0.1518 BFGS: 11 15:47:35 -70.384325 0.1296 BFGS: 12 15:47:36 -70.394919 0.1236 BFGS: 13 15:47:36 -70.403413 0.1222 BFGS: 14 15:47:36 -70.410903 0.1501 BFGS: 15 15:47:37 -70.421847 0.1564 BFGS: 16 15:47:38 -70.437230 0.1252 BFGS: 17 15:47:39 -70.448630 0.0944 BFGS: 18 15:47:39 -70.453242 0.0935 BFGS: 19 15:47:40 -70.457124 0.0947 BFGS: 20 15:47:40 -70.462131 0.0865 BFGS: 21 15:47:41 -70.468101 0.0623 BFGS: 22 15:47:42 -70.471825 0.0569 BFGS: 23 15:47:42 -70.473306 0.0546 BFGS: 24 15:47:42 -70.474398 0.0543 BFGS: 25 15:47:43 -70.476164 0.0521 BFGS: 26 15:47:43 -70.477996 0.0477 BFGS: 27 15:47:43 -70.479127 0.0446 BFGS: 28 15:47:43 -70.479590 0.0420 BFGS: 29 15:47:43 -70.479959 0.0414 BFGS: 30 15:47:44 -70.480596 0.0389 BFGS: 31 15:47:44 -70.481515 0.0361 BFGS: 32 15:47:45 -70.482250 0.0331 BFGS: 33 15:47:45 -70.482517 0.0320 BFGS: 34 15:47:46 -70.482604 0.0317 BFGS: 35 15:47:47 -70.482709 0.0311 BFGS: 36 15:47:48 -70.482930 0.0291 BFGS: 37 15:47:48 -70.483294 0.0247 BFGS: 38 15:47:49 -70.483676 0.0184 BFGS: 39 15:47:50 -70.483880 0.0147 BFGS: 40 15:47:51 -70.483953 0.0155 BFGS: 41 15:47:52 -70.484015 0.0157 BFGS: 42 15:47:52 -70.484144 0.0154 BFGS: 43 15:47:53 -70.484348 0.0144 BFGS: 44 15:47:54 -70.484563 0.0128 BFGS: 45 15:47:55 -70.484673 0.0124 BFGS: 46 15:47:56 -70.484710 0.0122 BFGS: 47 15:47:57 -70.484740 0.0121 BFGS: 48 15:47:58 -70.484804 0.0118 BFGS: 49 15:47:58 -70.484905 0.0114 BFGS: 50 15:47:59 -70.485012 0.0110 BFGS: 51 15:48:00 -70.485063 0.0107 BFGS: 52 15:48:00 -70.485077 0.0106 BFGS: 53 15:48:00 -70.485085 0.0105 BFGS: 54 15:48:01 -70.485103 0.0100 BFGS: 55 15:48:02 -70.485137 0.0089 BFGS: 56 15:48:02 -70.485187 0.0067 BFGS: 57 15:48:04 -70.485226 0.0045 BFGS: 58 15:48:04 -70.485239 0.0043 BFGS: 59 15:48:06 -70.485241 0.0044 BFGS: 60 15:48:06 -70.485243 0.0043 BFGS: 61 15:48:07 -70.485247 0.0043 BFGS: 62 15:48:08 -70.485257 0.0046 BFGS: 63 15:48:09 -70.485282 0.0049 BFGS: 64 15:48:09 -70.485335 0.0054 BFGS: 65 15:48:11 -70.485425 0.0064 BFGS: 66 15:48:12 -70.485517 0.0049 BFGS: 67 15:48:13 -70.485562 0.0018 BFGS: 68 15:48:13 -70.485568 0.0002 BFGS: 69 15:48:14 -70.485568 0.0000 BFGS: 70 15:48:15 -70.485568 0.0000 BFGS: 71 15:48:15 -70.485568 0.0000 BFGS: 72 15:48:16 -70.485568 0.0000 BFGS: 73 15:48:17 -70.485568 0.0000 BFGS: 74 15:48:18 -70.485568 0.0000 Minimization converged after 74 steps. Maximum force component: 1.5508513718023864e-09 eV/Angstrom Maximum stress component: 2.0474345998191312e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.12657876 0.78276104 0.36197281] [0.37342124 0.21723896 0.86197281] [0.87342124 0.28276104 0.13802719] [0.62657876 0.71723896 0.63802719] [0.87342124 0.21723896 0.63802719] [0.62657876 0.78276104 0.13802719] [0.12657876 0.71723896 0.86197281] [0.37342124 0.28276104 0.36197281] [0.4938808 0.97771732 0.74090634] [0.0061192 0.02228268 0.24090634] [0.5061192 0.47771732 0.75909366] [0.9938808 0.52228268 0.25909366] [0.5061192 0.02228268 0.25909366] [0.9938808 0.97771732 0.75909366] [0.4938808 0.52228268 0.24090634] [0.0061192 0.47771732 0.74090634] [0.26629992 0.88495025 0.02853686] [0.23370008 0.11504975 0.52853686] [0.73370008 0.38495025 0.47146314] [0.76629992 0.61504975 0.97146314] [0.73370008 0.11504975 0.97146314] [0.76629992 0.88495025 0.47146314] [0.26629992 0.61504975 0.52853686] [0.23370008 0.38495025 0.02853686]] cellpar = Cell([[4.746453702206882, -1.4400493568024072e-36, 0.0], [-1.952376693892763e-35, 9.539358085651257, 0.0], [0.0, 0.0, 4.942954255511034]]) forces = [[ 1.00892896e-09 6.93922285e-11 5.71878045e-10] [-1.00892896e-09 -6.93922285e-11 5.71878045e-10] [-1.00892896e-09 6.93922285e-11 -5.71878045e-10] [ 1.00892896e-09 -6.93922285e-11 -5.71878045e-10] [-1.00892896e-09 -6.93922285e-11 -5.71878045e-10] [ 1.00892896e-09 6.93922285e-11 -5.71878045e-10] [ 1.00892896e-09 -6.93922285e-11 5.71878045e-10] [-1.00892896e-09 6.93922285e-11 5.71878045e-10] [-3.36030188e-10 -7.77229529e-10 9.37846454e-10] [ 3.36030188e-10 7.77229529e-10 9.37846454e-10] [ 3.36030188e-10 -7.77229529e-10 -9.37846454e-10] [-3.36030188e-10 7.77229529e-10 -9.37846454e-10] [ 3.36030188e-10 7.77229529e-10 -9.37846454e-10] [-3.36030188e-10 -7.77229529e-10 -9.37846454e-10] [-3.36030188e-10 7.77229529e-10 9.37846454e-10] [ 3.36030188e-10 -7.77229529e-10 9.37846454e-10] [-1.55085137e-09 1.09662646e-09 -5.23469116e-10] [ 1.55085137e-09 -1.09662646e-09 -5.23469116e-10] [ 1.55085137e-09 1.09662646e-09 5.23469116e-10] [-1.55085137e-09 -1.09662646e-09 5.23469116e-10] [ 1.55085137e-09 -1.09662646e-09 5.23469116e-10] [-1.55085137e-09 1.09662646e-09 5.23469116e-10] [-1.55085137e-09 -1.09662646e-09 -5.23469116e-10] [ 1.55085137e-09 1.09662646e-09 -5.23469116e-10]] stress = [-5.13619908e-11 -6.22103481e-11 2.04743460e-10 0.00000000e+00 0.00000000e+00 -8.71128129e-33] energy per atom = -2.9368986814042337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0