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 10:44:08 -0.766215 2.113022 BFGS: 1 10:44:08 -0.853744 2.193830 BFGS: 2 10:44:08 -0.990791 1.965152 BFGS: 3 10:44:08 -1.109287 1.720127 BFGS: 4 10:44:08 -1.231205 2.007656 BFGS: 5 10:44:08 -1.381072 2.478938 BFGS: 6 10:44:08 -1.541150 2.329085 BFGS: 7 10:44:09 -1.669753 1.797390 BFGS: 8 10:44:09 -1.743397 0.813062 BFGS: 9 10:44:09 -1.752773 0.379092 BFGS: 10 10:44:09 -1.753863 0.366101 BFGS: 11 10:44:09 -1.776717 0.373594 BFGS: 12 10:44:09 -1.781541 0.277682 BFGS: 13 10:44:09 -1.797577 0.496004 BFGS: 14 10:44:09 -1.828011 0.661756 BFGS: 15 10:44:09 -1.859747 0.524611 BFGS: 16 10:44:10 -1.889391 0.603190 BFGS: 17 10:44:10 -1.931447 0.994748 BFGS: 18 10:44:10 -1.997948 1.634962 BFGS: 19 10:44:10 -2.135887 3.929630 BFGS: 20 10:44:10 -2.367874 5.360967 BFGS: 21 10:44:10 -2.679693 7.037392 BFGS: 22 10:44:10 -3.057686 7.613981 BFGS: 23 10:44:10 -3.435609 7.286122 BFGS: 24 10:44:10 -3.759651 5.666408 BFGS: 25 10:44:11 -3.994460 4.005711 BFGS: 26 10:44:11 -4.144690 1.479221 BFGS: 27 10:44:11 -4.145904 1.160402 BFGS: 28 10:44:11 -4.154868 0.174768 BFGS: 29 10:44:11 -4.155036 0.046036 BFGS: 30 10:44:11 -4.155053 0.012352 BFGS: 31 10:44:11 -4.155077 0.020165 BFGS: 32 10:44:11 -4.155412 0.275517 BFGS: 33 10:44:11 -4.156387 1.040730 BFGS: 34 10:44:12 -4.164960 1.412320 BFGS: 35 10:44:12 -4.185169 1.675363 BFGS: 36 10:44:12 -4.209723 1.876753 BFGS: 37 10:44:12 -4.290226 1.644063 BFGS: 38 10:44:12 -4.392558 0.998403 BFGS: 39 10:44:12 -4.469098 0.637390 BFGS: 40 10:44:12 -4.509519 1.124296 BFGS: 41 10:44:13 -4.530192 1.579553 BFGS: 42 10:44:13 -4.592383 2.047046 BFGS: 43 10:44:13 -4.642880 1.848493 BFGS: 44 10:44:13 -4.645827 1.653674 BFGS: 45 10:44:13 -4.647380 1.702888 BFGS: 46 10:44:13 -4.669118 2.258381 BFGS: 47 10:44:13 -4.721876 1.966538 BFGS: 48 10:44:13 -4.760868 1.717821 BFGS: 49 10:44:14 -4.767257 2.892099 BFGS: 50 10:44:14 -4.780241 0.340307 BFGS: 51 10:44:14 -4.781047 1.115932 BFGS: 52 10:44:14 -4.785803 0.032970 BFGS: 53 10:44:14 -4.785857 0.004909 BFGS: 54 10:44:14 -4.785857 0.000328 BFGS: 55 10:44:14 -4.785857 0.000018 BFGS: 56 10:44:14 -4.785857 0.000000 BFGS: 57 10:44:14 -4.785857 0.000000 BFGS: 58 10:44:15 -4.785857 0.000000 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 10:44:27 -1.135656 1.219422 BFGS: 1 10:44:27 -1.194579 1.404820 BFGS: 2 10:44:27 -1.473947 2.487611 BFGS: 3 10:44:27 -1.747547 1.858189 BFGS: 4 10:44:28 -1.968495 1.263646 BFGS: 5 10:44:28 -2.069691 0.843447 BFGS: 6 10:44:28 -2.116899 1.390349 BFGS: 7 10:44:28 -2.194428 1.580615 BFGS: 8 10:44:29 -2.266009 1.164752 BFGS: 9 10:44:29 -2.303522 0.331719 BFGS: 10 10:44:29 -2.307818 0.127297 BFGS: 11 10:44:29 -2.310518 0.251593 BFGS: 12 10:44:30 -2.315946 0.512023 BFGS: 13 10:44:30 -2.343172 1.090980 BFGS: 14 10:44:30 -2.443629 1.817218 BFGS: 15 10:44:30 -2.648398 2.086341 BFGS: 16 10:44:31 -2.801046 1.717681 BFGS: 17 10:44:31 -2.990754 2.529060 BFGS: 18 10:44:31 -3.267134 3.109650 BFGS: 19 10:44:31 -3.596933 4.016377 BFGS: 20 10:44:32 -4.039555 3.960976 BFGS: 21 10:44:32 -4.392678 2.708959 BFGS: 22 10:44:32 -4.680742 2.450142 BFGS: 23 10:44:32 -4.911785 1.670620 BFGS: 24 10:44:33 -5.001740 0.624094 BFGS: 25 10:44:33 -5.004759 0.693615 BFGS: 26 10:44:33 -5.028055 0.725239 BFGS: 27 10:44:33 -5.039711 0.770546 BFGS: 28 10:44:33 -5.054334 0.516985 BFGS: 29 10:44:34 -5.058658 0.473416 BFGS: 30 10:44:34 -5.077979 0.491984 BFGS: 31 10:44:34 -5.081506 0.687846 BFGS: 32 10:44:34 -5.084933 0.539737 BFGS: 33 10:44:35 -5.088280 0.410805 BFGS: 34 10:44:35 -5.093630 0.175190 BFGS: 35 10:44:35 -5.096791 0.201178 BFGS: 36 10:44:35 -5.099231 0.104310 BFGS: 37 10:44:35 -5.099590 0.028081 BFGS: 38 10:44:36 -5.099620 0.004564 BFGS: 39 10:44:36 -5.099621 0.000139 BFGS: 40 10:44:36 -5.099621 0.000005 BFGS: 41 10:44:36 -5.099621 0.000000 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 10:44:47 -0.817462 1.808296 BFGS: 1 10:44:47 -0.920554 1.461068 BFGS: 2 10:44:48 -1.089354 1.237082 BFGS: 3 10:44:48 -1.273336 1.801551 BFGS: 4 10:44:48 -1.576549 2.626087 BFGS: 5 10:44:48 -1.868502 1.771413 BFGS: 6 10:44:48 -2.028903 0.661954 BFGS: 7 10:44:48 -2.058001 0.723877 BFGS: 8 10:44:48 -2.094933 1.298149 BFGS: 9 10:44:48 -2.172673 1.699299 BFGS: 10 10:44:49 -2.254963 1.338093 BFGS: 11 10:44:49 -2.318879 0.874065 BFGS: 12 10:44:49 -2.402768 1.707223 BFGS: 13 10:44:49 -2.583237 2.503321 BFGS: 14 10:44:49 -2.930025 3.897203 BFGS: 15 10:44:49 -3.221481 2.898029 BFGS: 16 10:44:49 -3.494717 3.889385 BFGS: 17 10:44:49 -3.932922 5.356014 BFGS: 18 10:44:50 -4.339043 3.935846 BFGS: 19 10:44:50 -4.662153 3.275457 BFGS: 20 10:44:50 -4.910011 1.827683 BFGS: 21 10:44:50 -5.057803 0.540375 BFGS: 22 10:44:50 -5.076802 0.588481 BFGS: 23 10:44:50 -5.088878 0.353292 BFGS: 24 10:44:50 -5.090786 0.370503 BFGS: 25 10:44:50 -5.093279 0.347237 BFGS: 26 10:44:50 -5.098859 0.095901 BFGS: 27 10:44:51 -5.099272 0.017482 BFGS: 28 10:44:51 -5.099285 0.005845 BFGS: 29 10:44:51 -5.099287 0.000474 BFGS: 30 10:44:51 -5.099287 0.000016 BFGS: 31 10:44:51 -5.099287 0.000000 BFGS: 32 10:44:51 -5.099287 0.000000 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 10:45:00 -0.481139 1.783884 BFGS: 1 10:45:01 -0.598323 2.067639 BFGS: 2 10:45:01 -0.831755 1.748457 BFGS: 3 10:45:01 -1.010487 1.281830 BFGS: 4 10:45:01 -1.179084 1.427895 BFGS: 5 10:45:01 -1.392392 2.021575 BFGS: 6 10:45:01 -1.717572 2.720353 BFGS: 7 10:45:01 -1.975825 1.332646 BFGS: 8 10:45:01 -2.035175 0.598843 BFGS: 9 10:45:02 -2.044922 0.633942 BFGS: 10 10:45:02 -2.086581 1.274190 BFGS: 11 10:45:02 -2.165299 1.758816 BFGS: 12 10:45:02 -2.250114 1.427338 BFGS: 13 10:45:02 -2.304689 0.531959 BFGS: 14 10:45:02 -2.345378 1.208862 BFGS: 15 10:45:02 -2.426084 2.004403 BFGS: 16 10:45:02 -2.693814 4.089309 BFGS: 17 10:45:02 -3.034998 3.457520 BFGS: 18 10:45:03 -3.306013 3.682658 BFGS: 19 10:45:03 -3.626388 5.217829 BFGS: 20 10:45:03 -4.008546 4.596289 BFGS: 21 10:45:03 -4.379299 4.547756 BFGS: 22 10:45:03 -4.688457 3.073975 BFGS: 23 10:45:03 -4.849608 1.220207 BFGS: 24 10:45:03 -4.939401 0.981867 BFGS: 25 10:45:03 -5.011662 1.153533 BFGS: 26 10:45:03 -5.125659 1.373275 BFGS: 27 10:45:03 -5.149973 0.806743 BFGS: 28 10:45:04 -5.159469 0.628480 BFGS: 29 10:45:04 -5.161404 0.396955 BFGS: 30 10:45:04 -5.161988 0.353486 BFGS: 31 10:45:04 -5.162663 0.367210 BFGS: 32 10:45:04 -5.165668 0.327035 BFGS: 33 10:45:04 -5.167798 0.234436 BFGS: 34 10:45:04 -5.168988 0.045195 BFGS: 35 10:45:04 -5.169005 0.003137 BFGS: 36 10:45:04 -5.169006 0.000093 BFGS: 37 10:45:05 -5.169006 0.000004 BFGS: 38 10:45:05 -5.169006 0.000000 BFGS: 39 10:45:05 -5.169006 0.000000 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