element(s): ['H'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['4.651', '0.79916147'] Parameter values for parameter set 1: ['3.302', '1.6282556'] Parameter values for parameter set 2: ['3.446', '1.6268717'] Parameter values for parameter set 3: ['3.5577', '1.6337803'] model name: Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]] ========================================= Step Time Energy fmax BFGS: 0 14:57:00 -0.766215 2.1130 BFGS: 1 14:57:00 -0.853744 2.1938 BFGS: 2 14:57:00 -0.990791 1.9652 BFGS: 3 14:57:00 -1.109287 1.7201 BFGS: 4 14:57:00 -1.231205 2.0077 BFGS: 5 14:57:00 -1.381072 2.4789 BFGS: 6 14:57:00 -1.541150 2.3291 BFGS: 7 14:57:00 -1.669753 1.7974 BFGS: 8 14:57:00 -1.743397 0.8131 BFGS: 9 14:57:00 -1.752773 0.3791 BFGS: 10 14:57:00 -1.753863 0.3661 BFGS: 11 14:57:00 -1.776717 0.3736 BFGS: 12 14:57:00 -1.781541 0.2777 BFGS: 13 14:57:00 -1.797577 0.4960 BFGS: 14 14:57:00 -1.828011 0.6618 BFGS: 15 14:57:00 -1.859747 0.5246 BFGS: 16 14:57:00 -1.889391 0.6032 BFGS: 17 14:57:00 -1.931447 0.9947 BFGS: 18 14:57:00 -1.997948 1.6350 BFGS: 19 14:57:00 -2.135887 3.9296 BFGS: 20 14:57:00 -2.367874 5.3610 BFGS: 21 14:57:00 -2.679693 7.0374 BFGS: 22 14:57:00 -3.057686 7.6140 BFGS: 23 14:57:00 -3.435609 7.2861 BFGS: 24 14:57:00 -3.759651 5.6664 BFGS: 25 14:57:00 -3.994460 4.0057 BFGS: 26 14:57:00 -4.144690 1.4792 BFGS: 27 14:57:00 -4.145904 1.1604 BFGS: 28 14:57:00 -4.154868 0.1748 BFGS: 29 14:57:00 -4.155036 0.0460 BFGS: 30 14:57:00 -4.155053 0.0124 BFGS: 31 14:57:00 -4.155077 0.0202 BFGS: 32 14:57:00 -4.155412 0.2755 BFGS: 33 14:57:00 -4.156387 1.0407 BFGS: 34 14:57:01 -4.164960 1.4123 BFGS: 35 14:57:01 -4.185169 1.6754 BFGS: 36 14:57:01 -4.209723 1.8768 BFGS: 37 14:57:01 -4.290226 1.6441 BFGS: 38 14:57:01 -4.392558 0.9984 BFGS: 39 14:57:01 -4.469098 0.6374 BFGS: 40 14:57:01 -4.509519 1.1243 BFGS: 41 14:57:01 -4.530192 1.5796 BFGS: 42 14:57:01 -4.592383 2.0470 BFGS: 43 14:57:01 -4.642880 1.8485 BFGS: 44 14:57:01 -4.645827 1.6537 BFGS: 45 14:57:01 -4.647380 1.7029 BFGS: 46 14:57:01 -4.669118 2.2584 BFGS: 47 14:57:01 -4.721876 1.9665 BFGS: 48 14:57:01 -4.760868 1.7178 BFGS: 49 14:57:01 -4.767257 2.8921 BFGS: 50 14:57:01 -4.780241 0.3403 BFGS: 51 14:57:01 -4.781047 1.1159 BFGS: 52 14:57:01 -4.785803 0.0330 BFGS: 53 14:57:01 -4.785857 0.0049 BFGS: 54 14:57:01 -4.785857 0.0003 BFGS: 55 14:57:01 -4.785857 0.0000 BFGS: 56 14:57:01 -4.785857 0.0000 BFGS: 57 14:57:01 -4.785857 0.0000 BFGS: 58 14:57:01 -4.785857 0.0000 Minimization converged after 58 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.8079142642780852e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.6734243788461716, 2.0104485889549302e-16, -2.9823698359916563e-38], [-1.8367121894230858, 3.1812788309618565, 4.609378508231731e-35], [-4.630974535563046e-35, -6.583078420657665e-36, 1.3097805218985352]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 2.28158400e-11 2.28158400e-11 2.80791426e-11 -1.72558752e-33 4.26972179e-34 -8.27343961e-27] energy per atom = -2.3929286722875927 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.302, 0, 0], [-1.651, 2.8596158832962, 0], [0, 0, 5.3765]] ========================================= Step Time Energy fmax BFGS: 0 14:57:02 -1.135656 1.2194 BFGS: 1 14:57:02 -1.194579 1.4048 BFGS: 2 14:57:02 -1.473947 2.4876 BFGS: 3 14:57:02 -1.747547 1.8582 BFGS: 4 14:57:02 -1.968495 1.2636 BFGS: 5 14:57:02 -2.069691 0.8434 BFGS: 6 14:57:02 -2.116899 1.3903 BFGS: 7 14:57:02 -2.194428 1.5806 BFGS: 8 14:57:02 -2.266009 1.1648 BFGS: 9 14:57:02 -2.303522 0.3317 BFGS: 10 14:57:02 -2.307818 0.1273 BFGS: 11 14:57:02 -2.310518 0.2516 BFGS: 12 14:57:02 -2.315946 0.5120 BFGS: 13 14:57:02 -2.343172 1.0910 BFGS: 14 14:57:02 -2.443629 1.8172 BFGS: 15 14:57:02 -2.648398 2.0863 BFGS: 16 14:57:02 -2.801046 1.7177 BFGS: 17 14:57:02 -2.990754 2.5291 BFGS: 18 14:57:02 -3.267134 3.1097 BFGS: 19 14:57:02 -3.596933 4.0164 BFGS: 20 14:57:02 -4.039555 3.9610 BFGS: 21 14:57:02 -4.392678 2.7090 BFGS: 22 14:57:02 -4.680742 2.4501 BFGS: 23 14:57:02 -4.911785 1.6706 BFGS: 24 14:57:02 -5.001740 0.6241 BFGS: 25 14:57:02 -5.004759 0.6936 BFGS: 26 14:57:02 -5.028055 0.7252 BFGS: 27 14:57:02 -5.039711 0.7705 BFGS: 28 14:57:02 -5.054334 0.5170 BFGS: 29 14:57:02 -5.058658 0.4734 BFGS: 30 14:57:02 -5.077979 0.4920 BFGS: 31 14:57:02 -5.081506 0.6878 BFGS: 32 14:57:02 -5.084933 0.5397 BFGS: 33 14:57:02 -5.088280 0.4108 BFGS: 34 14:57:02 -5.093630 0.1752 BFGS: 35 14:57:02 -5.096791 0.2012 BFGS: 36 14:57:02 -5.099231 0.1043 BFGS: 37 14:57:02 -5.099590 0.0281 BFGS: 38 14:57:02 -5.099620 0.0046 BFGS: 39 14:57:02 -5.099621 0.0001 BFGS: 40 14:57:02 -5.099621 0.0000 BFGS: 41 14:57:02 -5.099621 0.0000 Minimization converged after 41 steps. Maximum force component: 2.817334294462152e-32 eV/Angstrom Maximum stress component: 6.429211923482432e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[1.9267531597007788, -2.792910519549635e-17, 3.6045877759989e-34], [-0.9633765798503894, 1.6686171831228116, 6.333885907250483e-34], [7.193340767554303e-34, 2.039834682723064e-33, 3.428539689041781]]) forces = [[ 5.93726657e-33 -8.60632000e-50 2.81733429e-32] [-1.18745331e-32 6.85576490e-33 -2.81733429e-32]] stress = [-6.42921192e-11 -6.42921192e-11 -6.11890736e-12 1.99743815e-33 -2.72108433e-34 -7.66571968e-27] energy per atom = -2.5498105954359938 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.446, 0, 0], [-1.723, 2.9843235414412, 0], [0, 0, 5.6062]] ========================================= Step Time Energy fmax BFGS: 0 14:57:03 -0.817462 1.8083 BFGS: 1 14:57:03 -0.920554 1.4611 BFGS: 2 14:57:03 -1.089354 1.2371 BFGS: 3 14:57:03 -1.273336 1.8016 BFGS: 4 14:57:03 -1.576549 2.6261 BFGS: 5 14:57:03 -1.868502 1.7714 BFGS: 6 14:57:03 -2.028903 0.6620 BFGS: 7 14:57:03 -2.058001 0.7239 BFGS: 8 14:57:03 -2.094933 1.2981 BFGS: 9 14:57:03 -2.172673 1.6993 BFGS: 10 14:57:03 -2.254963 1.3381 BFGS: 11 14:57:03 -2.318879 0.8741 BFGS: 12 14:57:03 -2.402768 1.7072 BFGS: 13 14:57:03 -2.583237 2.5033 BFGS: 14 14:57:03 -2.930025 3.8972 BFGS: 15 14:57:03 -3.221481 2.8980 BFGS: 16 14:57:03 -3.494717 3.8894 BFGS: 17 14:57:03 -3.932922 5.3560 BFGS: 18 14:57:03 -4.339043 3.9358 BFGS: 19 14:57:03 -4.662153 3.2755 BFGS: 20 14:57:03 -4.910011 1.8277 BFGS: 21 14:57:03 -5.057803 0.5404 BFGS: 22 14:57:03 -5.076802 0.5885 BFGS: 23 14:57:03 -5.088878 0.3533 BFGS: 24 14:57:03 -5.090786 0.3705 BFGS: 25 14:57:03 -5.093279 0.3472 BFGS: 26 14:57:03 -5.098859 0.0959 BFGS: 27 14:57:03 -5.099272 0.0175 BFGS: 28 14:57:03 -5.099285 0.0058 BFGS: 29 14:57:03 -5.099287 0.0005 BFGS: 30 14:57:03 -5.099287 0.0000 BFGS: 31 14:57:03 -5.099287 0.0000 BFGS: 32 14:57:03 -5.099287 0.0000 Minimization converged after 32 steps. Maximum force component: 1.3763853942490362e-32 eV/Angstrom Maximum stress component: 3.366754836194928e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.2333129870914035, -4.0202848360560865e-17, 7.881253746885311e-36], [-1.1166564935457017, 1.9341057814228602, 8.22430520515149e-35], [6.667394580537414e-36, -9.252579017774212e-35, 2.7435243634747013]]) forces = [[-1.37638539e-32 7.94656478e-33 -7.04511430e-34] [ 1.37638539e-32 -7.94656478e-33 -3.05526643e-67]] stress = [-4.46816781e-14 -4.46816781e-14 3.36675484e-13 2.51648022e-33 3.35282431e-34 -1.76486170e-29] energy per atom = -2.549643265167429 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5577, 0, 0], [-1.77885, 3.0810585790439, 0], [0, 0, 5.8125]] ========================================= Step Time Energy fmax BFGS: 0 14:57:04 -0.481139 1.7839 BFGS: 1 14:57:04 -0.598323 2.0676 BFGS: 2 14:57:04 -0.831755 1.7485 BFGS: 3 14:57:04 -1.010487 1.2818 BFGS: 4 14:57:04 -1.179084 1.4279 BFGS: 5 14:57:04 -1.392392 2.0216 BFGS: 6 14:57:04 -1.717572 2.7204 BFGS: 7 14:57:04 -1.975825 1.3326 BFGS: 8 14:57:04 -2.035175 0.5988 BFGS: 9 14:57:04 -2.044922 0.6339 BFGS: 10 14:57:04 -2.086581 1.2742 BFGS: 11 14:57:04 -2.165299 1.7588 BFGS: 12 14:57:04 -2.250114 1.4273 BFGS: 13 14:57:04 -2.304689 0.5320 BFGS: 14 14:57:04 -2.345378 1.2089 BFGS: 15 14:57:04 -2.426084 2.0044 BFGS: 16 14:57:04 -2.693814 4.0893 BFGS: 17 14:57:04 -3.034998 3.4575 BFGS: 18 14:57:04 -3.306013 3.6827 BFGS: 19 14:57:04 -3.626388 5.2178 BFGS: 20 14:57:04 -4.008546 4.5963 BFGS: 21 14:57:04 -4.379299 4.5478 BFGS: 22 14:57:04 -4.688457 3.0740 BFGS: 23 14:57:04 -4.849608 1.2202 BFGS: 24 14:57:04 -4.939401 0.9819 BFGS: 25 14:57:04 -5.011662 1.1535 BFGS: 26 14:57:04 -5.125659 1.3733 BFGS: 27 14:57:04 -5.149973 0.8067 BFGS: 28 14:57:04 -5.159469 0.6285 BFGS: 29 14:57:04 -5.161404 0.3970 BFGS: 30 14:57:04 -5.161988 0.3535 BFGS: 31 14:57:04 -5.162663 0.3672 BFGS: 32 14:57:04 -5.165668 0.3270 BFGS: 33 14:57:04 -5.167798 0.2344 BFGS: 34 14:57:04 -5.168988 0.0452 BFGS: 35 14:57:04 -5.169005 0.0031 BFGS: 36 14:57:04 -5.169006 0.0001 BFGS: 37 14:57:04 -5.169006 0.0000 BFGS: 38 14:57:04 -5.169006 0.0000 BFGS: 39 14:57:04 -5.169006 0.0000 Minimization converged after 39 steps. Maximum force component: 1.2422653643529796e-32 eV/Angstrom Maximum stress component: 1.1812661399899258e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.3036466245702143, 6.903301724432212e-17, -2.172760957134687e-35], [-1.1518233122851071, 1.9950164982200784, -5.670390786924634e-35], [9.110356156502444e-35, 2.9162153686560857e-34, 2.354906495399594]]) forces = [[ 1.24226536e-32 -5.12301602e-33 1.20943598e-33] [-1.24226536e-32 5.12301602e-33 -1.20943598e-33]] stress = [ 1.52931168e-11 1.52931168e-11 1.18126614e-10 -5.24723236e-33 5.88305815e-45 -3.87536364e-28] energy per atom = -2.5845027915718743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3