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_KoShimLee_2011_AlH__MO_127847080751_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 14:57:31 -0.006879 0.0128 BFGS: 1 14:57:31 -0.006886 0.0128 BFGS: 2 14:57:31 -0.009021 0.0166 BFGS: 3 14:57:31 -0.011787 0.0215 BFGS: 4 14:57:31 -0.015353 0.0276 BFGS: 5 14:57:31 -0.019930 0.0353 BFGS: 6 14:57:31 -0.025775 0.0450 BFGS: 7 14:57:31 -0.033189 0.0568 BFGS: 8 14:57:31 -0.042524 0.0712 BFGS: 9 14:57:31 -0.054175 0.0884 BFGS: 10 14:57:31 -0.068555 0.1084 BFGS: 11 14:57:31 -0.086067 0.1309 BFGS: 12 14:57:31 -0.107020 0.1550 BFGS: 13 14:57:31 -0.131516 0.1786 BFGS: 14 14:57:31 -0.159238 0.1978 BFGS: 15 14:57:31 -0.189124 0.2063 BFGS: 16 14:57:31 -0.218848 0.1930 BFGS: 17 14:57:31 -0.244012 0.1403 BFGS: 18 14:57:31 -0.256922 0.0206 BFGS: 19 14:57:31 -0.257070 0.0098 BFGS: 20 14:57:31 -0.257107 0.0006 BFGS: 21 14:57:31 -0.257107 0.0002 BFGS: 22 14:57:31 -0.257107 0.0002 BFGS: 23 14:57:31 -0.257107 0.0002 BFGS: 24 14:57:31 -0.257107 0.0004 BFGS: 25 14:57:31 -0.257107 0.0006 BFGS: 26 14:57:31 -0.257108 0.0008 BFGS: 27 14:57:31 -0.257108 0.0008 BFGS: 28 14:57:31 -0.257108 0.0004 BFGS: 29 14:57:31 -0.257108 0.0001 BFGS: 30 14:57:31 -0.257108 0.0000 BFGS: 31 14:57:31 -0.257108 0.0000 BFGS: 32 14:57:31 -0.257108 0.0000 BFGS: 33 14:57:31 -0.257108 0.0000 Minimization converged after 33 steps. Maximum force component: 8.76589200586153e-32 eV/Angstrom Maximum stress component: 1.5176574585599302e-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([[2.6669011830638896, 1.0738912774876312e-16, 6.6104582490666525e-37], [-1.3334505915319448, 2.3096041739161035, -8.82528544673284e-37], [1.1365891592386625e-36, 5.6556399246183465e-37, 2.1775157062765182]]) forces = [[-8.76589201e-32 3.79574258e-32 -3.08000433e-68] [-8.76589201e-32 7.59148516e-32 -3.98720363e-68]] stress = [ 1.37014033e-10 1.37014033e-10 1.51765746e-10 1.14374284e-32 -1.04403509e-46 -3.22572179e-26] energy per atom = -0.128554161489148 =============================================== ==== 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 14:57:32 -0.008927 0.0157 BFGS: 1 14:57:32 -0.008938 0.0157 BFGS: 2 14:57:32 -0.011515 0.0199 BFGS: 3 14:57:32 -0.014758 0.0250 BFGS: 4 14:57:32 -0.018797 0.0311 BFGS: 5 14:57:32 -0.023768 0.0382 BFGS: 6 14:57:32 -0.029793 0.0461 BFGS: 7 14:57:32 -0.036952 0.0545 BFGS: 8 14:57:32 -0.045231 0.0625 BFGS: 9 14:57:32 -0.054443 0.0687 BFGS: 10 14:57:32 -0.064096 0.0704 BFGS: 11 14:57:32 -0.073186 0.0632 BFGS: 12 14:57:32 -0.079886 0.0403 BFGS: 13 14:57:32 -0.081081 0.0266 BFGS: 14 14:57:32 -0.081537 0.0148 BFGS: 15 14:57:32 -0.081562 0.0114 BFGS: 16 14:57:32 -0.081565 0.0109 BFGS: 17 14:57:32 -0.081579 0.0102 BFGS: 18 14:57:32 -0.081623 0.0139 BFGS: 19 14:57:32 -0.081892 0.0431 BFGS: 20 14:57:32 -0.083239 0.1203 BFGS: 21 14:57:32 -0.098793 0.5954 BFGS: 22 14:57:32 -0.153103 1.1689 BFGS: 23 14:57:32 -0.203481 0.5443 BFGS: 24 14:57:32 -0.219126 0.3493 BFGS: 25 14:57:32 -0.235377 0.2918 BFGS: 26 14:57:32 -0.247921 0.2003 BFGS: 27 14:57:32 -0.254850 0.0675 BFGS: 28 14:57:32 -0.255509 0.0179 BFGS: 29 14:57:32 -0.255556 0.0080 BFGS: 30 14:57:32 -0.255559 0.0082 BFGS: 31 14:57:32 -0.255631 0.0128 BFGS: 32 14:57:32 -0.255751 0.0237 BFGS: 33 14:57:32 -0.256128 0.0396 BFGS: 34 14:57:32 -0.256601 0.0390 BFGS: 35 14:57:32 -0.256962 0.0260 BFGS: 36 14:57:32 -0.228756 2.1980 BFGS: 37 14:57:32 -0.257048 0.0156 BFGS: 38 14:57:32 -0.257081 0.0093 BFGS: 39 14:57:32 -0.257101 0.0007 BFGS: 40 14:57:32 -0.257101 0.0009 BFGS: 41 14:57:32 -0.257101 0.0012 BFGS: 42 14:57:33 -0.257101 0.0017 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 0.0034 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: 1.8627520506556168e-31 eV/Angstrom Maximum stress component: 6.495815598131122e-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([[2.6669011822192465, -2.3089255275611846e-16, -3.291917544661788e-37], [-1.3334505911096233, 2.30960417318462, 3.509130048807056e-36], [-8.411699317062635e-36, -2.1886707136744237e-35, 2.177515703970621]]) forces = [[-1.86275205e-31 9.48935645e-32 1.60408298e-67] [ 1.64360475e-31 -5.69361387e-32 -1.02737141e-67]] stress = [-6.49581560e-11 -6.49581560e-11 -5.29683049e-11 1.63391835e-33 -6.72770627e-47 -1.06178473e-26] energy per atom = -0.12855416148914806 =============================================== ==== 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 14:57:33 -0.005657 0.0107 BFGS: 1 14:57:33 -0.005661 0.0107 BFGS: 2 14:57:33 -0.007426 0.0139 BFGS: 3 14:57:33 -0.009695 0.0179 BFGS: 4 14:57:33 -0.012593 0.0228 BFGS: 5 14:57:33 -0.016259 0.0289 BFGS: 6 14:57:33 -0.020843 0.0361 BFGS: 7 14:57:33 -0.026493 0.0444 BFGS: 8 14:57:33 -0.033329 0.0536 BFGS: 9 14:57:33 -0.041399 0.0630 BFGS: 10 14:57:33 -0.050596 0.0713 BFGS: 11 14:57:33 -0.060536 0.0760 BFGS: 12 14:57:33 -0.070353 0.0731 BFGS: 13 14:57:33 -0.078376 0.0556 BFGS: 14 14:57:33 -0.081646 0.0126 BFGS: 15 14:57:33 -0.081665 0.0176 BFGS: 16 14:57:33 -0.081673 0.0171 BFGS: 17 14:57:33 -0.081730 0.0158 BFGS: 18 14:57:33 -0.081911 0.0277 BFGS: 19 14:57:33 -0.082890 0.0884 BFGS: 20 14:57:33 -0.097333 0.5268 BFGS: 21 14:57:33 -0.155174 1.0488 BFGS: 22 14:57:33 -0.195338 0.4324 BFGS: 23 14:57:33 -0.213655 0.3741 BFGS: 24 14:57:33 -0.233603 0.3128 BFGS: 25 14:57:33 -0.248642 0.1996 BFGS: 26 14:57:33 -0.255143 0.0166 BFGS: 27 14:57:33 -0.255169 0.0094 BFGS: 28 14:57:33 -0.255177 0.0088 BFGS: 29 14:57:33 -0.255323 0.0205 BFGS: 30 14:57:34 -0.255548 0.0367 BFGS: 31 14:57:34 -0.255940 0.0528 BFGS: 32 14:57:34 -0.256342 0.0519 BFGS: 33 14:57:34 -0.256875 0.0305 BFGS: 34 14:57:34 -0.257087 0.0041 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: 9.861628515545185e-32 eV/Angstrom Maximum stress component: 7.9586045598048e-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([[2.6669011854845177, -3.2317284184465547e-17, -1.7846766845972033e-36], [-1.3334505927422589, 2.309604176012428, -1.384049182810812e-36], [1.6606750386204648e-37, 2.4149408109819743e-36, 2.1775156997573353]]) forces = [[ 3.28720951e-32 -1.89787129e-32 -3.29207681e-69] [ 9.86162852e-32 -5.69361388e-32 -9.87623043e-69]] stress = [ 5.61536457e-13 5.61536457e-13 7.95860456e-13 2.04239793e-33 7.07507398e-34 -2.44105306e-28] energy per atom = -0.12855416148914833 =============================================== ==== 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 14:57:34 -0.003864 0.0076 BFGS: 1 14:57:34 -0.003867 0.0076 BFGS: 2 14:57:34 -0.005173 0.0100 BFGS: 3 14:57:34 -0.006890 0.0131 BFGS: 4 14:57:34 -0.009133 0.0171 BFGS: 5 14:57:34 -0.012039 0.0220 BFGS: 6 14:57:34 -0.015767 0.0281 BFGS: 7 14:57:34 -0.020490 0.0354 BFGS: 8 14:57:34 -0.026383 0.0437 BFGS: 9 14:57:34 -0.033586 0.0529 BFGS: 10 14:57:34 -0.042153 0.0619 BFGS: 11 14:57:34 -0.051942 0.0690 BFGS: 12 14:57:34 -0.062450 0.0711 BFGS: 13 14:57:34 -0.072526 0.0624 BFGS: 14 14:57:34 -0.079916 0.0336 BFGS: 15 14:57:34 -0.080531 0.0347 BFGS: 16 14:57:34 -0.081428 0.0069 BFGS: 17 14:57:34 -0.081466 0.0020 BFGS: 18 14:57:34 -0.081467 0.0026 BFGS: 19 14:57:34 -0.081467 0.0027 BFGS: 20 14:57:34 -0.081506 0.0193 BFGS: 21 14:57:34 -0.081544 0.0614 BFGS: 22 14:57:34 -0.081689 0.0210 BFGS: 23 14:57:34 -0.081773 0.0351 BFGS: 24 14:57:34 -0.081875 0.0524 BFGS: 25 14:57:34 -0.082433 0.1528 BFGS: 26 14:57:34 -0.083017 0.2913 BFGS: 27 14:57:34 -0.085074 0.4962 BFGS: 28 14:57:34 -0.097000 0.7223 BFGS: 29 14:57:34 -0.115161 0.8357 BFGS: 30 14:57:35 -0.114173 0.7471 BFGS: 31 14:57:35 -0.127378 0.7822 BFGS: 32 14:57:35 -0.137782 0.7286 BFGS: 33 14:57:35 -0.172868 0.5296 BFGS: 34 14:57:35 -0.196143 0.3854 BFGS: 35 14:57:35 -0.212597 0.2753 BFGS: 36 14:57:35 -0.224186 0.1922 BFGS: 37 14:57:35 -0.232189 0.1312 BFGS: 38 14:57:35 -0.237609 0.0880 BFGS: 39 14:57:35 -0.241219 0.0581 BFGS: 40 14:57:35 -0.243589 0.0379 BFGS: 41 14:57:35 -0.245123 0.0245 BFGS: 42 14:57:35 -0.246106 0.0156 BFGS: 43 14:57:35 -0.246731 0.0099 BFGS: 44 14:57:35 -0.247125 0.0062 BFGS: 45 14:57:35 -0.247372 0.0039 BFGS: 46 14:57:35 -0.247526 0.0024 BFGS: 47 14:57:35 -0.247621 0.0015 BFGS: 48 14:57:35 -0.247680 0.0009 BFGS: 49 14:57:35 -0.247716 0.0006 BFGS: 50 14:57:35 -0.247738 0.0003 BFGS: 51 14:57:35 -0.247752 0.0002 BFGS: 52 14:57:35 -0.247760 0.0001 BFGS: 53 14:57:35 -0.247765 0.0001 BFGS: 54 14:57:35 -0.247769 0.0000 BFGS: 55 14:57:35 -0.247771 0.0000 BFGS: 56 14:57:35 -0.247772 0.0000 BFGS: 57 14:57:35 -0.247772 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 -0.247773 0.0000 BFGS: 62 14:57:35 -0.247773 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 Minimization converged after 68 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.2618342165719245e-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([[1.8903507127794807, 1.0814358072320745e-16, 1.4663433722805628e-26], [-0.9451753563897404, 1.6370917393290514, 2.9326867662842325e-26], [7.009258312592766e-26, 2.0233985891093752e-25, 9.152354356139584]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 3.26183422e-10 3.26183422e-10 3.37810144e-51 -7.21125017e-36 -2.49805175e-36 -1.03483178e-25] energy per atom = -0.12388678783907575 =============================================== 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