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 13:59:48 -0.766215 2.113022 BFGS: 1 13:59:48 -0.853744 2.193830 BFGS: 2 13:59:48 -0.990791 1.965152 BFGS: 3 13:59:48 -1.109287 1.720127 BFGS: 4 13:59:48 -1.231205 2.007656 BFGS: 5 13:59:48 -1.381072 2.478938 BFGS: 6 13:59:48 -1.541150 2.329085 BFGS: 7 13:59:48 -1.669753 1.797390 BFGS: 8 13:59:48 -1.743397 0.813062 BFGS: 9 13:59:48 -1.752773 0.379092 BFGS: 10 13:59:48 -1.753863 0.366101 BFGS: 11 13:59:48 -1.776717 0.373594 BFGS: 12 13:59:48 -1.781541 0.277682 BFGS: 13 13:59:48 -1.797577 0.496004 BFGS: 14 13:59:48 -1.828011 0.661756 BFGS: 15 13:59:48 -1.859747 0.524611 BFGS: 16 13:59:48 -1.889391 0.603190 BFGS: 17 13:59:48 -1.931447 0.994748 BFGS: 18 13:59:48 -1.997948 1.634962 BFGS: 19 13:59:48 -2.135887 3.929630 BFGS: 20 13:59:48 -2.367874 5.360967 BFGS: 21 13:59:48 -2.679693 7.037392 BFGS: 22 13:59:48 -3.057686 7.613981 BFGS: 23 13:59:48 -3.435609 7.286122 BFGS: 24 13:59:48 -3.759651 5.666408 BFGS: 25 13:59:48 -3.994460 4.005711 BFGS: 26 13:59:48 -4.144690 1.479221 BFGS: 27 13:59:48 -4.145904 1.160402 BFGS: 28 13:59:48 -4.154868 0.174768 BFGS: 29 13:59:48 -4.155036 0.046036 BFGS: 30 13:59:48 -4.155053 0.012352 BFGS: 31 13:59:48 -4.155077 0.020165 BFGS: 32 13:59:48 -4.155412 0.275517 BFGS: 33 13:59:48 -4.156387 1.040730 BFGS: 34 13:59:48 -4.164960 1.412320 BFGS: 35 13:59:48 -4.185169 1.675363 BFGS: 36 13:59:48 -4.209723 1.876753 BFGS: 37 13:59:48 -4.290226 1.644063 BFGS: 38 13:59:48 -4.392558 0.998403 BFGS: 39 13:59:49 -4.469098 0.637390 BFGS: 40 13:59:49 -4.509519 1.124296 BFGS: 41 13:59:49 -4.530192 1.579553 BFGS: 42 13:59:49 -4.592383 2.047046 BFGS: 43 13:59:49 -4.642880 1.848493 BFGS: 44 13:59:49 -4.645827 1.653674 BFGS: 45 13:59:49 -4.647380 1.702888 BFGS: 46 13:59:49 -4.669118 2.258381 BFGS: 47 13:59:49 -4.721876 1.966538 BFGS: 48 13:59:49 -4.760868 1.717821 BFGS: 49 13:59:49 -4.767257 2.892099 BFGS: 50 13:59:49 -4.780241 0.340307 BFGS: 51 13:59:49 -4.781047 1.115932 BFGS: 52 13:59:49 -4.785803 0.032970 BFGS: 53 13:59:49 -4.785857 0.004909 BFGS: 54 13:59:49 -4.785857 0.000328 BFGS: 55 13:59:49 -4.785857 0.000018 BFGS: 56 13:59:49 -4.785857 0.000000 BFGS: 57 13:59:49 -4.785857 0.000000 BFGS: 58 13:59:49 -4.785857 0.000000 Minimization converged after 58 steps. Maximum force component: 6.037126834911511e-32 eV/Angstrom Maximum stress component: 2.808063955356182e-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([[3.6734243788461733, 2.101464043488289e-16, -1.151404059461835e-35], [-1.8367121894230867, 3.181278830961855, -5.502464931944771e-35], [7.135175739063171e-35, 7.454804816261853e-35, 1.3097805218985354]]) forces = [[ 0.00000000e+00 3.92122890e-32 -7.49191921e-67] [-6.03712683e-32 1.30707630e-32 -6.05019634e-68]] stress = [ 2.28161532e-11 2.28161532e-11 2.80806396e-11 -7.39537507e-34 -1.28091654e-33 8.22278634e-28] 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 13:59:50 -1.135656 1.219422 BFGS: 1 13:59:50 -1.194579 1.404820 BFGS: 2 13:59:50 -1.473947 2.487611 BFGS: 3 13:59:50 -1.747547 1.858189 BFGS: 4 13:59:50 -1.968495 1.263646 BFGS: 5 13:59:50 -2.069691 0.843447 BFGS: 6 13:59:50 -2.116899 1.390349 BFGS: 7 13:59:50 -2.194428 1.580615 BFGS: 8 13:59:50 -2.266009 1.164752 BFGS: 9 13:59:50 -2.303522 0.331719 BFGS: 10 13:59:50 -2.307818 0.127297 BFGS: 11 13:59:50 -2.310518 0.251593 BFGS: 12 13:59:50 -2.315946 0.512023 BFGS: 13 13:59:50 -2.343172 1.090980 BFGS: 14 13:59:50 -2.443629 1.817218 BFGS: 15 13:59:50 -2.648398 2.086341 BFGS: 16 13:59:50 -2.801046 1.717681 BFGS: 17 13:59:50 -2.990754 2.529060 BFGS: 18 13:59:50 -3.267134 3.109650 BFGS: 19 13:59:50 -3.596933 4.016377 BFGS: 20 13:59:50 -4.039555 3.960976 BFGS: 21 13:59:50 -4.392678 2.708959 BFGS: 22 13:59:50 -4.680742 2.450142 BFGS: 23 13:59:50 -4.911785 1.670620 BFGS: 24 13:59:50 -5.001740 0.624094 BFGS: 25 13:59:50 -5.004759 0.693615 BFGS: 26 13:59:50 -5.028055 0.725239 BFGS: 27 13:59:50 -5.039711 0.770546 BFGS: 28 13:59:50 -5.054334 0.516985 BFGS: 29 13:59:50 -5.058658 0.473416 BFGS: 30 13:59:50 -5.077979 0.491984 BFGS: 31 13:59:50 -5.081506 0.687846 BFGS: 32 13:59:50 -5.084933 0.539737 BFGS: 33 13:59:50 -5.088280 0.410805 BFGS: 34 13:59:50 -5.093630 0.175190 BFGS: 35 13:59:50 -5.096791 0.201178 BFGS: 36 13:59:50 -5.099231 0.104310 BFGS: 37 13:59:50 -5.099590 0.028081 BFGS: 38 13:59:50 -5.099620 0.004564 BFGS: 39 13:59:50 -5.099621 0.000139 BFGS: 40 13:59:50 -5.099621 0.000005 BFGS: 41 13:59:50 -5.099621 0.000000 Minimization converged after 41 steps. Maximum force component: 2.817334294462152e-32 eV/Angstrom Maximum stress component: 6.429036565305581e-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([[1.9267531597007812, 3.709649538506211e-17, -3.034025843593483e-34], [-0.9633765798503906, 1.6686171831228114, -6.046916418781553e-34], [-6.74040686432247e-34, -1.6339954807074747e-33, 3.428539689041781]]) forces = [[ 9.89544428e-33 -3.42788245e-33 2.81733429e-32] [ 9.89544428e-33 3.42788245e-33 -2.81733429e-32]] stress = [-6.42903657e-11 -6.42903657e-11 -6.11777001e-12 5.38635007e-34 -3.10981066e-34 -8.05257300e-27] energy per atom = -2.5498105954359906 =============================================== ==== 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 13:59:51 -0.817462 1.808296 BFGS: 1 13:59:51 -0.920554 1.461068 BFGS: 2 13:59:51 -1.089354 1.237082 BFGS: 3 13:59:51 -1.273336 1.801551 BFGS: 4 13:59:51 -1.576549 2.626087 BFGS: 5 13:59:51 -1.868502 1.771413 BFGS: 6 13:59:51 -2.028903 0.661954 BFGS: 7 13:59:51 -2.058001 0.723877 BFGS: 8 13:59:51 -2.094933 1.298149 BFGS: 9 13:59:51 -2.172673 1.699299 BFGS: 10 13:59:51 -2.254963 1.338093 BFGS: 11 13:59:51 -2.318879 0.874065 BFGS: 12 13:59:51 -2.402768 1.707223 BFGS: 13 13:59:51 -2.583237 2.503321 BFGS: 14 13:59:51 -2.930025 3.897203 BFGS: 15 13:59:51 -3.221481 2.898029 BFGS: 16 13:59:51 -3.494717 3.889385 BFGS: 17 13:59:51 -3.932922 5.356014 BFGS: 18 13:59:51 -4.339043 3.935846 BFGS: 19 13:59:51 -4.662153 3.275457 BFGS: 20 13:59:51 -4.910011 1.827683 BFGS: 21 13:59:51 -5.057803 0.540375 BFGS: 22 13:59:51 -5.076802 0.588481 BFGS: 23 13:59:51 -5.088878 0.353292 BFGS: 24 13:59:51 -5.090786 0.370503 BFGS: 25 13:59:51 -5.093279 0.347237 BFGS: 26 13:59:51 -5.098859 0.095901 BFGS: 27 13:59:51 -5.099272 0.017482 BFGS: 28 13:59:51 -5.099285 0.005845 BFGS: 29 13:59:51 -5.099287 0.000474 BFGS: 30 13:59:51 -5.099287 0.000016 BFGS: 31 13:59:51 -5.099287 0.000000 BFGS: 32 13:59:51 -5.099287 0.000000 Minimization converged after 32 steps. Maximum force component: 1.892529917092423e-32 eV/Angstrom Maximum stress component: 3.3605569665049405e-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([[2.2333129870914012, -5.0745337710641177e-17, -8.73819213249557e-35], [-1.1166564935457006, 1.9341057814228617, -7.33332343566269e-35], [-1.4902950802407084e-34, -3.429742036260017e-34, 2.7435243634747004]]) forces = [[-1.89252992e-32 8.93988538e-33 1.40902286e-33] [-1.72048174e-33 1.09265266e-32 -1.40902286e-33]] stress = [-4.51011761e-14 -4.51011761e-14 3.36055697e-13 9.19483158e-34 -8.38206077e-35 1.08299244e-29] energy per atom = -2.5496432651674263 =============================================== ==== 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 13:59:52 -0.481139 1.783884 BFGS: 1 13:59:52 -0.598323 2.067639 BFGS: 2 13:59:52 -0.831755 1.748457 BFGS: 3 13:59:52 -1.010487 1.281830 BFGS: 4 13:59:52 -1.179084 1.427895 BFGS: 5 13:59:52 -1.392392 2.021575 BFGS: 6 13:59:52 -1.717572 2.720353 BFGS: 7 13:59:52 -1.975825 1.332646 BFGS: 8 13:59:52 -2.035175 0.598843 BFGS: 9 13:59:52 -2.044922 0.633942 BFGS: 10 13:59:52 -2.086581 1.274190 BFGS: 11 13:59:52 -2.165299 1.758816 BFGS: 12 13:59:52 -2.250114 1.427338 BFGS: 13 13:59:52 -2.304689 0.531959 BFGS: 14 13:59:52 -2.345378 1.208862 BFGS: 15 13:59:52 -2.426084 2.004403 BFGS: 16 13:59:52 -2.693814 4.089309 BFGS: 17 13:59:52 -3.034998 3.457520 BFGS: 18 13:59:52 -3.306013 3.682658 BFGS: 19 13:59:52 -3.626388 5.217829 BFGS: 20 13:59:53 -4.008546 4.596289 BFGS: 21 13:59:53 -4.379299 4.547756 BFGS: 22 13:59:53 -4.688457 3.073975 BFGS: 23 13:59:53 -4.849608 1.220207 BFGS: 24 13:59:53 -4.939401 0.981867 BFGS: 25 13:59:53 -5.011662 1.153533 BFGS: 26 13:59:53 -5.125659 1.373275 BFGS: 27 13:59:53 -5.149973 0.806743 BFGS: 28 13:59:53 -5.159469 0.628480 BFGS: 29 13:59:53 -5.161404 0.396955 BFGS: 30 13:59:53 -5.161988 0.353486 BFGS: 31 13:59:53 -5.162663 0.367210 BFGS: 32 13:59:53 -5.165668 0.327035 BFGS: 33 13:59:53 -5.167798 0.234436 BFGS: 34 13:59:53 -5.168988 0.045195 BFGS: 35 13:59:53 -5.169005 0.003137 BFGS: 36 13:59:53 -5.169006 0.000093 BFGS: 37 13:59:53 -5.169006 0.000004 BFGS: 38 13:59:53 -5.169006 0.000000 BFGS: 39 13:59:53 -5.169006 0.000000 Minimization converged after 39 steps. Maximum force component: 1.2094359828592216e-33 eV/Angstrom Maximum stress component: 1.181283931679106e-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([[2.303646624570213, 5.4312105297241247e-17, -9.256142838320701e-36], [-1.1518233122851065, 1.9950164982200809, 6.452593904569456e-36], [-2.4131415969922363e-35, -5.364596220594529e-35, 2.3549064953995944]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.23934444e-68 -2.75515640e-68 1.20943598e-33]] stress = [ 1.52950715e-11 1.52950715e-11 1.18128393e-10 -1.80521004e-45 -1.51474551e-33 -6.73838727e-27] energy per atom = -2.5845027915718717 =============================================== 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