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 12:00:25 -70.144666 0.264156 BFGS: 1 12:00:26 -70.159694 0.261113 BFGS: 2 12:00:26 -70.274039 0.204621 BFGS: 3 12:00:26 -70.285147 0.186357 BFGS: 4 12:00:26 -70.292724 0.180044 BFGS: 5 12:00:26 -70.317500 0.167159 BFGS: 6 12:00:26 -70.333324 0.166553 BFGS: 7 12:00:26 -70.343632 0.170896 BFGS: 8 12:00:27 -70.348911 0.172124 BFGS: 9 12:00:27 -70.358013 0.167818 BFGS: 10 12:00:27 -70.371575 0.151762 BFGS: 11 12:00:27 -70.384325 0.129591 BFGS: 12 12:00:27 -70.394919 0.123634 BFGS: 13 12:00:27 -70.403413 0.122158 BFGS: 14 12:00:27 -70.410903 0.150108 BFGS: 15 12:00:28 -70.421847 0.156364 BFGS: 16 12:00:28 -70.437230 0.125210 BFGS: 17 12:00:28 -70.448630 0.094449 BFGS: 18 12:00:28 -70.453242 0.093452 BFGS: 19 12:00:28 -70.457124 0.094738 BFGS: 20 12:00:28 -70.462131 0.086493 BFGS: 21 12:00:28 -70.468101 0.062329 BFGS: 22 12:00:28 -70.471825 0.056874 BFGS: 23 12:00:29 -70.473306 0.054572 BFGS: 24 12:00:29 -70.474398 0.054345 BFGS: 25 12:00:29 -70.476164 0.052095 BFGS: 26 12:00:29 -70.477996 0.047654 BFGS: 27 12:00:29 -70.479127 0.044554 BFGS: 28 12:00:29 -70.479590 0.042040 BFGS: 29 12:00:29 -70.479959 0.041354 BFGS: 30 12:00:30 -70.480596 0.038934 BFGS: 31 12:00:30 -70.481515 0.036139 BFGS: 32 12:00:30 -70.482250 0.033116 BFGS: 33 12:00:30 -70.482517 0.031968 BFGS: 34 12:00:30 -70.482604 0.031702 BFGS: 35 12:00:30 -70.482709 0.031109 BFGS: 36 12:00:30 -70.482930 0.029133 BFGS: 37 12:00:31 -70.483294 0.024657 BFGS: 38 12:00:31 -70.483676 0.018407 BFGS: 39 12:00:31 -70.483880 0.014730 BFGS: 40 12:00:31 -70.483953 0.015481 BFGS: 41 12:00:31 -70.484015 0.015665 BFGS: 42 12:00:31 -70.484144 0.015449 BFGS: 43 12:00:31 -70.484348 0.014350 BFGS: 44 12:00:32 -70.484563 0.012761 BFGS: 45 12:00:32 -70.484673 0.012371 BFGS: 46 12:00:32 -70.484710 0.012193 BFGS: 47 12:00:33 -70.484740 0.012063 BFGS: 48 12:00:33 -70.484804 0.011816 BFGS: 49 12:00:33 -70.484905 0.011426 BFGS: 50 12:00:33 -70.485012 0.010984 BFGS: 51 12:00:34 -70.485063 0.010737 BFGS: 52 12:00:34 -70.485077 0.010638 BFGS: 53 12:00:34 -70.485085 0.010503 BFGS: 54 12:00:35 -70.485103 0.010031 BFGS: 55 12:00:35 -70.485137 0.008850 BFGS: 56 12:00:35 -70.485187 0.006657 BFGS: 57 12:00:36 -70.485226 0.004508 BFGS: 58 12:00:36 -70.485239 0.004329 BFGS: 59 12:00:37 -70.485241 0.004366 BFGS: 60 12:00:37 -70.485243 0.004281 BFGS: 61 12:00:38 -70.485247 0.004264 BFGS: 62 12:00:38 -70.485257 0.004580 BFGS: 63 12:00:39 -70.485282 0.004930 BFGS: 64 12:00:39 -70.485335 0.005370 BFGS: 65 12:00:40 -70.485425 0.006371 BFGS: 66 12:00:40 -70.485517 0.004868 BFGS: 67 12:00:41 -70.485562 0.001806 BFGS: 68 12:00:42 -70.485568 0.000246 BFGS: 69 12:00:42 -70.485568 0.000036 BFGS: 70 12:00:43 -70.485568 0.000009 BFGS: 71 12:00:43 -70.485568 0.000001 BFGS: 72 12:00:44 -70.485568 0.000000 BFGS: 73 12:00:45 -70.485568 0.000000 BFGS: 74 12:00:45 -70.485568 0.000000 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