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_001 ==== 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 11:01:33 -0.006879 0.012781 BFGS: 1 11:01:33 -0.006886 0.012793 BFGS: 2 11:01:33 -0.009021 0.016599 BFGS: 3 11:01:33 -0.011787 0.021453 BFGS: 4 11:01:33 -0.015353 0.027604 BFGS: 5 11:01:33 -0.019930 0.035338 BFGS: 6 11:01:34 -0.025775 0.044971 BFGS: 7 11:01:34 -0.033189 0.056837 BFGS: 8 11:01:34 -0.042524 0.071247 BFGS: 9 11:01:34 -0.054175 0.088432 BFGS: 10 11:01:34 -0.068555 0.108434 BFGS: 11 11:01:34 -0.086067 0.130939 BFGS: 12 11:01:34 -0.107020 0.154989 BFGS: 13 11:01:35 -0.131516 0.178554 BFGS: 14 11:01:35 -0.159238 0.197849 BFGS: 15 11:01:35 -0.189124 0.206299 BFGS: 16 11:01:35 -0.218848 0.192989 BFGS: 17 11:01:35 -0.244012 0.140328 BFGS: 18 11:01:35 -0.256922 0.020602 BFGS: 19 11:01:35 -0.257070 0.009799 BFGS: 20 11:01:36 -0.257107 0.000590 BFGS: 21 11:01:36 -0.257107 0.000232 BFGS: 22 11:01:36 -0.257107 0.000222 BFGS: 23 11:01:36 -0.257107 0.000242 BFGS: 24 11:01:36 -0.257107 0.000372 BFGS: 25 11:01:36 -0.257107 0.000584 BFGS: 26 11:01:36 -0.257108 0.000773 BFGS: 27 11:01:37 -0.257108 0.000768 BFGS: 28 11:01:37 -0.257108 0.000440 BFGS: 29 11:01:37 -0.257108 0.000126 BFGS: 30 11:01:37 -0.257108 0.000010 BFGS: 31 11:01:37 -0.257108 0.000001 BFGS: 32 11:01:37 -0.257108 0.000000 BFGS: 33 11:01:37 -0.257108 0.000000 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 11:01:48 -0.008927 0.015675 BFGS: 1 11:01:49 -0.008938 0.015692 BFGS: 2 11:01:49 -0.011515 0.019891 BFGS: 3 11:01:49 -0.014758 0.024998 BFGS: 4 11:01:49 -0.018797 0.031091 BFGS: 5 11:01:49 -0.023768 0.038174 BFGS: 6 11:01:49 -0.029793 0.046106 BFGS: 7 11:01:49 -0.036952 0.054497 BFGS: 8 11:01:50 -0.045231 0.062530 BFGS: 9 11:01:50 -0.054443 0.068694 BFGS: 10 11:01:50 -0.064096 0.070378 BFGS: 11 11:01:50 -0.073186 0.063249 BFGS: 12 11:01:50 -0.079886 0.040341 BFGS: 13 11:01:50 -0.081081 0.026622 BFGS: 14 11:01:50 -0.081537 0.014836 BFGS: 15 11:01:50 -0.081562 0.011430 BFGS: 16 11:01:51 -0.081565 0.010926 BFGS: 17 11:01:51 -0.081579 0.010223 BFGS: 18 11:01:51 -0.081623 0.013853 BFGS: 19 11:01:51 -0.081892 0.043082 BFGS: 20 11:01:51 -0.083239 0.120295 BFGS: 21 11:01:51 -0.098793 0.595373 BFGS: 22 11:01:51 -0.153103 1.168893 BFGS: 23 11:01:52 -0.203481 0.544322 BFGS: 24 11:01:52 -0.219126 0.349250 BFGS: 25 11:01:52 -0.235377 0.291834 BFGS: 26 11:01:52 -0.247921 0.200341 BFGS: 27 11:01:52 -0.254850 0.067519 BFGS: 28 11:01:52 -0.255509 0.017919 BFGS: 29 11:01:52 -0.255556 0.007980 BFGS: 30 11:01:53 -0.255559 0.008215 BFGS: 31 11:01:53 -0.255631 0.012759 BFGS: 32 11:01:53 -0.255751 0.023706 BFGS: 33 11:01:53 -0.256128 0.039607 BFGS: 34 11:01:53 -0.256601 0.038969 BFGS: 35 11:01:53 -0.256962 0.026013 BFGS: 36 11:01:53 -0.228756 2.197961 BFGS: 37 11:01:53 -0.257048 0.015551 BFGS: 38 11:01:54 -0.257081 0.009285 BFGS: 39 11:01:54 -0.257101 0.000741 BFGS: 40 11:01:54 -0.257101 0.000942 BFGS: 41 11:01:54 -0.257101 0.001228 BFGS: 42 11:01:54 -0.257101 0.001677 BFGS: 43 11:01:54 -0.257102 0.002306 BFGS: 44 11:01:54 -0.257103 0.003022 BFGS: 45 11:01:55 -0.257105 0.003350 BFGS: 46 11:01:55 -0.257107 0.002574 BFGS: 47 11:01:55 -0.257108 0.000971 BFGS: 48 11:01:55 -0.257108 0.000102 BFGS: 49 11:01:55 -0.257108 0.000004 BFGS: 50 11:01:55 -0.257108 0.000002 BFGS: 51 11:01:55 -0.257108 0.000000 BFGS: 52 11:01:55 -0.257108 0.000000 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 11:02:04 -0.005657 0.010701 BFGS: 1 11:02:04 -0.005661 0.010710 BFGS: 2 11:02:04 -0.007426 0.013884 BFGS: 3 11:02:05 -0.009695 0.017876 BFGS: 4 11:02:05 -0.012593 0.022832 BFGS: 5 11:02:05 -0.016259 0.028877 BFGS: 6 11:02:05 -0.020843 0.036088 BFGS: 7 11:02:05 -0.026493 0.044422 BFGS: 8 11:02:05 -0.033329 0.053615 BFGS: 9 11:02:05 -0.041399 0.063012 BFGS: 10 11:02:05 -0.050596 0.071291 BFGS: 11 11:02:05 -0.060536 0.076046 BFGS: 12 11:02:05 -0.070353 0.073122 BFGS: 13 11:02:05 -0.078376 0.055631 BFGS: 14 11:02:06 -0.081646 0.012599 BFGS: 15 11:02:06 -0.081665 0.017583 BFGS: 16 11:02:06 -0.081673 0.017050 BFGS: 17 11:02:06 -0.081730 0.015801 BFGS: 18 11:02:06 -0.081911 0.027673 BFGS: 19 11:02:06 -0.082890 0.088392 BFGS: 20 11:02:06 -0.097333 0.526812 BFGS: 21 11:02:06 -0.155174 1.048792 BFGS: 22 11:02:06 -0.195338 0.432444 BFGS: 23 11:02:06 -0.213655 0.374138 BFGS: 24 11:02:07 -0.233603 0.312842 BFGS: 25 11:02:07 -0.248642 0.199563 BFGS: 26 11:02:07 -0.255143 0.016627 BFGS: 27 11:02:07 -0.255169 0.009371 BFGS: 28 11:02:07 -0.255177 0.008794 BFGS: 29 11:02:07 -0.255323 0.020484 BFGS: 30 11:02:07 -0.255548 0.036703 BFGS: 31 11:02:07 -0.255940 0.052765 BFGS: 32 11:02:07 -0.256342 0.051924 BFGS: 33 11:02:08 -0.256875 0.030473 BFGS: 34 11:02:08 -0.257087 0.004096 BFGS: 35 11:02:08 -0.257107 0.001457 BFGS: 36 11:02:08 -0.257108 0.000107 BFGS: 37 11:02:08 -0.257108 0.000003 BFGS: 38 11:02:08 -0.257108 0.000000 BFGS: 39 11:02:08 -0.257108 0.000000 BFGS: 40 11:02:08 -0.257108 0.000000 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 11:02:17 -0.003864 0.007564 BFGS: 1 11:02:17 -0.003867 0.007568 BFGS: 2 11:02:17 -0.005173 0.009989 BFGS: 3 11:02:17 -0.006890 0.013102 BFGS: 4 11:02:17 -0.009133 0.017056 BFGS: 5 11:02:17 -0.012039 0.022006 BFGS: 6 11:02:17 -0.015767 0.028085 BFGS: 7 11:02:17 -0.020490 0.035358 BFGS: 8 11:02:18 -0.026383 0.043746 BFGS: 9 11:02:18 -0.033586 0.052882 BFGS: 10 11:02:18 -0.042153 0.061894 BFGS: 11 11:02:18 -0.051942 0.069028 BFGS: 12 11:02:18 -0.062450 0.071072 BFGS: 13 11:02:18 -0.072526 0.062422 BFGS: 14 11:02:18 -0.079916 0.033645 BFGS: 15 11:02:18 -0.080531 0.034719 BFGS: 16 11:02:18 -0.081428 0.006943 BFGS: 17 11:02:18 -0.081466 0.002036 BFGS: 18 11:02:19 -0.081467 0.002562 BFGS: 19 11:02:19 -0.081467 0.002655 BFGS: 20 11:02:19 -0.081506 0.019272 BFGS: 21 11:02:19 -0.081544 0.061446 BFGS: 22 11:02:19 -0.081689 0.020973 BFGS: 23 11:02:19 -0.081773 0.035107 BFGS: 24 11:02:19 -0.081875 0.052419 BFGS: 25 11:02:19 -0.082433 0.152836 BFGS: 26 11:02:19 -0.083017 0.291267 BFGS: 27 11:02:19 -0.085074 0.496220 BFGS: 28 11:02:20 -0.097000 0.722323 BFGS: 29 11:02:20 -0.115161 0.835747 BFGS: 30 11:02:20 -0.114173 0.747055 BFGS: 31 11:02:20 -0.127378 0.782196 BFGS: 32 11:02:20 -0.137782 0.728635 BFGS: 33 11:02:20 -0.172868 0.529612 BFGS: 34 11:02:20 -0.196143 0.385424 BFGS: 35 11:02:20 -0.212597 0.275344 BFGS: 36 11:02:20 -0.224186 0.192169 BFGS: 37 11:02:20 -0.232189 0.131237 BFGS: 38 11:02:21 -0.237609 0.088008 BFGS: 39 11:02:21 -0.241219 0.058139 BFGS: 40 11:02:21 -0.243589 0.037917 BFGS: 41 11:02:21 -0.245123 0.024450 BFGS: 42 11:02:21 -0.246106 0.015607 BFGS: 43 11:02:21 -0.246731 0.009873 BFGS: 44 11:02:21 -0.247125 0.006197 BFGS: 45 11:02:21 -0.247372 0.003865 BFGS: 46 11:02:21 -0.247526 0.002399 BFGS: 47 11:02:22 -0.247621 0.001483 BFGS: 48 11:02:22 -0.247680 0.000914 BFGS: 49 11:02:22 -0.247716 0.000562 BFGS: 50 11:02:22 -0.247738 0.000345 BFGS: 51 11:02:22 -0.247752 0.000212 BFGS: 52 11:02:22 -0.247760 0.000130 BFGS: 53 11:02:22 -0.247765 0.000079 BFGS: 54 11:02:22 -0.247769 0.000049 BFGS: 55 11:02:22 -0.247771 0.000047 BFGS: 56 11:02:22 -0.247772 0.000043 BFGS: 57 11:02:22 -0.247772 0.000029 BFGS: 58 11:02:23 -0.247773 0.000015 BFGS: 59 11:02:23 -0.247773 0.000004 BFGS: 60 11:02:23 -0.247773 0.000003 BFGS: 61 11:02:23 -0.247773 0.000005 BFGS: 62 11:02:23 -0.247773 0.000004 BFGS: 63 11:02:23 -0.247774 0.000003 BFGS: 64 11:02:23 -0.247774 0.000001 BFGS: 65 11:02:23 -0.247774 0.000000 BFGS: 66 11:02:23 -0.247774 0.000000 BFGS: 67 11:02:23 -0.247774 0.000000 BFGS: 68 11:02:24 -0.247774 0.000000 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