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: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 ==== 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 14:57:32 -0.006879 0.0128 BFGS: 1 14:57:32 -0.006886 0.0128 BFGS: 2 14:57:32 -0.009021 0.0166 BFGS: 3 14:57:32 -0.011787 0.0215 BFGS: 4 14:57:32 -0.015353 0.0276 BFGS: 5 14:57:32 -0.019930 0.0353 BFGS: 6 14:57:32 -0.025775 0.0450 BFGS: 7 14:57:32 -0.033189 0.0568 BFGS: 8 14:57:32 -0.042524 0.0712 BFGS: 9 14:57:32 -0.054175 0.0884 BFGS: 10 14:57:32 -0.068555 0.1084 BFGS: 11 14:57:32 -0.086067 0.1309 BFGS: 12 14:57:32 -0.107020 0.1550 BFGS: 13 14:57:32 -0.131516 0.1786 BFGS: 14 14:57:32 -0.159238 0.1978 BFGS: 15 14:57:32 -0.189124 0.2063 BFGS: 16 14:57:32 -0.218848 0.1930 BFGS: 17 14:57:32 -0.244012 0.1403 BFGS: 18 14:57:32 -0.256922 0.0206 BFGS: 19 14:57:32 -0.257070 0.0098 BFGS: 20 14:57:32 -0.257107 0.0006 BFGS: 21 14:57:32 -0.257107 0.0002 BFGS: 22 14:57:32 -0.257107 0.0002 BFGS: 23 14:57:32 -0.257107 0.0002 BFGS: 24 14:57:32 -0.257107 0.0004 BFGS: 25 14:57:32 -0.257107 0.0006 BFGS: 26 14:57:32 -0.257108 0.0008 BFGS: 27 14:57:32 -0.257108 0.0008 BFGS: 28 14:57:32 -0.257108 0.0004 BFGS: 29 14:57:32 -0.257108 0.0001 BFGS: 30 14:57:32 -0.257108 0.0000 BFGS: 31 14:57:32 -0.257108 0.0000 BFGS: 32 14:57:32 -0.257108 0.0000 BFGS: 33 14:57:32 -0.257108 0.0000 Minimization converged after 33 steps. Maximum force component: 1.7531784027667947e-31 eV/Angstrom Maximum stress component: 1.5162894059037468e-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([[2.666901185489395, -4.86669056032135e-17, 4.72006347568972e-36], [-1.3334505927446976, 2.3096041760166517, -7.680706969781566e-37], [-4.029442247638715e-36, -2.971495690168808e-35, 2.177515708252255]]) forces = [[ 1.75317840e-31 -7.59148517e-32 2.57962969e-67] [-7.67015551e-32 3.79574259e-32 -1.09588393e-67]] stress = [ 1.36885224e-10 1.36885224e-10 1.51628941e-10 1.63391834e-33 -8.21858315e-46 3.12732716e-26] energy per atom = -0.12855416149102747 =============================================== ==== 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 14:57:33 -0.008927 0.0157 BFGS: 1 14:57:33 -0.008938 0.0157 BFGS: 2 14:57:33 -0.011515 0.0199 BFGS: 3 14:57:33 -0.014758 0.0250 BFGS: 4 14:57:33 -0.018797 0.0311 BFGS: 5 14:57:33 -0.023768 0.0382 BFGS: 6 14:57:33 -0.029793 0.0461 BFGS: 7 14:57:33 -0.036952 0.0545 BFGS: 8 14:57:33 -0.045231 0.0625 BFGS: 9 14:57:33 -0.054443 0.0687 BFGS: 10 14:57:33 -0.064096 0.0704 BFGS: 11 14:57:33 -0.073186 0.0632 BFGS: 12 14:57:33 -0.079886 0.0403 BFGS: 13 14:57:33 -0.081081 0.0266 BFGS: 14 14:57:33 -0.081537 0.0148 BFGS: 15 14:57:33 -0.081562 0.0114 BFGS: 16 14:57:33 -0.081565 0.0109 BFGS: 17 14:57:33 -0.081579 0.0102 BFGS: 18 14:57:33 -0.081623 0.0139 BFGS: 19 14:57:33 -0.081892 0.0431 BFGS: 20 14:57:33 -0.083239 0.1203 BFGS: 21 14:57:33 -0.098788 0.5953 BFGS: 22 14:57:33 -0.153092 1.1689 BFGS: 23 14:57:33 -0.203478 0.5445 BFGS: 24 14:57:33 -0.219132 0.3492 BFGS: 25 14:57:33 -0.235380 0.2918 BFGS: 26 14:57:33 -0.247924 0.2003 BFGS: 27 14:57:33 -0.254851 0.0675 BFGS: 28 14:57:33 -0.255509 0.0179 BFGS: 29 14:57:33 -0.255557 0.0080 BFGS: 30 14:57:33 -0.255559 0.0082 BFGS: 31 14:57:33 -0.255631 0.0128 BFGS: 32 14:57:33 -0.255751 0.0237 BFGS: 33 14:57:33 -0.256131 0.0396 BFGS: 34 14:57:33 -0.256603 0.0389 BFGS: 35 14:57:33 -0.256964 0.0259 BFGS: 36 14:57:33 -0.228203 2.2197 BFGS: 37 14:57:33 -0.257049 0.0155 BFGS: 38 14:57:33 -0.257081 0.0092 BFGS: 39 14:57:33 -0.257101 0.0007 BFGS: 40 14:57:33 -0.257101 0.0009 BFGS: 41 14:57:33 -0.257102 0.0012 BFGS: 42 14:57:33 -0.257102 0.0016 BFGS: 43 14:57:33 -0.257102 0.0023 BFGS: 44 14:57:33 -0.257103 0.0030 BFGS: 45 14:57:33 -0.257105 0.0033 BFGS: 46 14:57:33 -0.257107 0.0026 BFGS: 47 14:57:33 -0.257108 0.0010 BFGS: 48 14:57:33 -0.257108 0.0001 BFGS: 49 14:57:33 -0.257108 0.0000 BFGS: 50 14:57:33 -0.257108 0.0000 BFGS: 51 14:57:33 -0.257108 0.0000 BFGS: 52 14:57:33 -0.257108 0.0000 Minimization converged after 52 steps. Maximum force component: 6.574419007823909e-32 eV/Angstrom Maximum stress component: 7.033464115053581e-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([[2.6669011844543546, 9.990147579021263e-17, 1.410843629596239e-35], [-1.3334505922271773, 2.3096041751202807, 1.1341456874663006e-35], [5.199044110495254e-35, 9.48518476281317e-38, 2.1775157061658414]]) forces = [[-6.57441901e-32 3.79574258e-32 -4.54742061e-68] [ 6.57441901e-32 -3.79574258e-32 4.54742061e-68]] stress = [-7.03346412e-11 -7.03346412e-11 -5.77120826e-11 -8.16959172e-34 -1.41501479e-33 1.54914072e-26] energy per atom = -0.12855416149102739 =============================================== ==== 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 14:57:34 -0.005657 0.0107 BFGS: 1 14:57:34 -0.005661 0.0107 BFGS: 2 14:57:34 -0.007426 0.0139 BFGS: 3 14:57:34 -0.009695 0.0179 BFGS: 4 14:57:34 -0.012593 0.0228 BFGS: 5 14:57:34 -0.016259 0.0289 BFGS: 6 14:57:34 -0.020843 0.0361 BFGS: 7 14:57:34 -0.026493 0.0444 BFGS: 8 14:57:34 -0.033329 0.0536 BFGS: 9 14:57:34 -0.041399 0.0630 BFGS: 10 14:57:34 -0.050596 0.0713 BFGS: 11 14:57:34 -0.060536 0.0760 BFGS: 12 14:57:34 -0.070353 0.0731 BFGS: 13 14:57:34 -0.078376 0.0556 BFGS: 14 14:57:34 -0.081646 0.0126 BFGS: 15 14:57:34 -0.081665 0.0176 BFGS: 16 14:57:34 -0.081673 0.0171 BFGS: 17 14:57:34 -0.081730 0.0158 BFGS: 18 14:57:34 -0.081911 0.0277 BFGS: 19 14:57:34 -0.082890 0.0884 BFGS: 20 14:57:34 -0.097333 0.5268 BFGS: 21 14:57:34 -0.155174 1.0488 BFGS: 22 14:57:34 -0.195340 0.4325 BFGS: 23 14:57:34 -0.213654 0.3741 BFGS: 24 14:57:34 -0.233601 0.3129 BFGS: 25 14:57:34 -0.248641 0.1996 BFGS: 26 14:57:34 -0.255143 0.0167 BFGS: 27 14:57:34 -0.255169 0.0094 BFGS: 28 14:57:34 -0.255177 0.0088 BFGS: 29 14:57:34 -0.255320 0.0203 BFGS: 30 14:57:34 -0.255540 0.0364 BFGS: 31 14:57:34 -0.255930 0.0526 BFGS: 32 14:57:34 -0.256331 0.0522 BFGS: 33 14:57:34 -0.256864 0.0313 BFGS: 34 14:57:34 -0.257086 0.0043 BFGS: 35 14:57:34 -0.257107 0.0015 BFGS: 36 14:57:34 -0.257108 0.0001 BFGS: 37 14:57:34 -0.257108 0.0000 BFGS: 38 14:57:34 -0.257108 0.0000 BFGS: 39 14:57:34 -0.257108 0.0000 BFGS: 40 14:57:34 -0.257108 0.0000 Minimization converged after 40 steps. Maximum force component: 1.0957365039535383e-32 eV/Angstrom Maximum stress component: 1.1402899889864148e-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([[2.6669011909030744, -1.2518709672241783e-16, -2.480483616962239e-36], [-1.3334505954515372, 2.3096041807050356, -5.43170359209182e-36], [4.298150056872584e-36, 1.2475632624703533e-35, 2.1775156988536417]]) forces = [[ 1.09573650e-32 -5.14350034e-49 -1.01914404e-68] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.14028999e-10 1.14028999e-10 1.05158913e-10 -1.63391834e-33 1.39962450e-47 -7.00911656e-27] energy per atom = -0.12855416149102727 =============================================== ==== 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 14:57:35 -0.003864 0.0076 BFGS: 1 14:57:35 -0.003867 0.0076 BFGS: 2 14:57:35 -0.005173 0.0100 BFGS: 3 14:57:35 -0.006890 0.0131 BFGS: 4 14:57:35 -0.009133 0.0171 BFGS: 5 14:57:35 -0.012039 0.0220 BFGS: 6 14:57:35 -0.015767 0.0281 BFGS: 7 14:57:35 -0.020490 0.0354 BFGS: 8 14:57:35 -0.026383 0.0437 BFGS: 9 14:57:35 -0.033586 0.0529 BFGS: 10 14:57:35 -0.042153 0.0619 BFGS: 11 14:57:35 -0.051942 0.0690 BFGS: 12 14:57:35 -0.062450 0.0711 BFGS: 13 14:57:35 -0.072526 0.0624 BFGS: 14 14:57:35 -0.079916 0.0336 BFGS: 15 14:57:35 -0.080531 0.0347 BFGS: 16 14:57:35 -0.081428 0.0069 BFGS: 17 14:57:35 -0.081466 0.0020 BFGS: 18 14:57:35 -0.081467 0.0026 BFGS: 19 14:57:35 -0.081467 0.0027 BFGS: 20 14:57:35 -0.081505 0.0192 BFGS: 21 14:57:35 -0.081542 0.0622 BFGS: 22 14:57:35 -0.081699 0.0200 BFGS: 23 14:57:35 -0.081791 0.0347 BFGS: 24 14:57:35 -0.081871 0.0479 BFGS: 25 14:57:35 -0.082332 0.1197 BFGS: 26 14:57:35 -0.082869 0.2453 BFGS: 27 14:57:35 -0.084975 0.4295 BFGS: 28 14:57:35 -0.107562 0.6209 BFGS: 29 14:57:35 -0.139728 0.6682 BFGS: 30 14:57:35 -0.163250 0.5740 BFGS: 31 14:57:35 -0.171747 0.4416 BFGS: 32 14:57:35 -0.186656 0.3624 BFGS: 33 14:57:35 -0.209280 0.2519 BFGS: 34 14:57:35 -0.223594 0.1736 BFGS: 35 14:57:35 -0.232628 0.1184 BFGS: 36 14:57:35 -0.238266 0.0798 BFGS: 37 14:57:35 -0.241769 0.0530 BFGS: 38 14:57:35 -0.243958 0.0348 BFGS: 39 14:57:35 -0.245345 0.0225 BFGS: 40 14:57:35 -0.246238 0.0143 BFGS: 41 14:57:35 -0.246814 0.0096 BFGS: 42 14:57:35 -0.247180 0.0062 BFGS: 43 14:57:35 -0.247409 0.0035 BFGS: 44 14:57:35 -0.247549 0.0022 BFGS: 45 14:57:35 -0.247636 0.0013 BFGS: 46 14:57:35 -0.247689 0.0008 BFGS: 47 14:57:35 -0.247721 0.0007 BFGS: 48 14:57:35 -0.247742 0.0003 BFGS: 49 14:57:35 -0.247754 0.0002 BFGS: 50 14:57:35 -0.247762 0.0001 BFGS: 51 14:57:35 -0.247766 0.0002 BFGS: 52 14:57:35 -0.247769 0.0002 BFGS: 53 14:57:35 -0.247771 0.0001 BFGS: 54 14:57:35 -0.247772 0.0000 BFGS: 55 14:57:35 -0.247773 0.0000 BFGS: 56 14:57:35 -0.247773 0.0000 BFGS: 57 14:57:35 -0.247773 0.0000 BFGS: 58 14:57:35 -0.247773 0.0000 BFGS: 59 14:57:35 -0.247773 0.0000 BFGS: 60 14:57:35 -0.247773 0.0000 BFGS: 61 14:57:35 -0.247774 0.0000 BFGS: 62 14:57:35 -0.247774 0.0000 BFGS: 63 14:57:35 -0.247774 0.0000 BFGS: 64 14:57:35 -0.247774 0.0000 BFGS: 65 14:57:35 -0.247774 0.0000 BFGS: 66 14:57:35 -0.247774 0.0000 BFGS: 67 14:57:35 -0.247774 0.0000 BFGS: 68 14:57:35 -0.247774 0.0000 BFGS: 69 14:57:35 -0.247774 0.0000 Minimization converged after 69 steps. Maximum force component: 8.33872370244258e-52 eV/Angstrom Maximum stress component: 5.497493519168613e-15 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([[1.890350711262842, 2.2072832523052298e-16, -1.6863671479557888e-18], [-0.945175355631421, 1.637091738015605, -3.3727342959116423e-18], [-8.601201859121154e-18, -2.4829531043589527e-17, 9.763323931174918]]) forces = [[-7.34617087e-70 -2.12065686e-69 8.33872370e-52] [-1.69668776e-52 4.89791568e-52 -1.10997475e-69]] stress = [-5.49749352e-15 -5.49749352e-15 -2.98290467e-48 -1.39809134e-32 -4.84313046e-33 -3.64765344e-31] energy per atom = -0.12388678783717527 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3