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_NiVH__MO_612225165948_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 10:48:25 -0.006879 0.012781 BFGS: 1 10:48:25 -0.006886 0.012793 BFGS: 2 10:48:25 -0.009021 0.016599 BFGS: 3 10:48:25 -0.011787 0.021453 BFGS: 4 10:48:25 -0.015353 0.027604 BFGS: 5 10:48:25 -0.019930 0.035338 BFGS: 6 10:48:25 -0.025775 0.044971 BFGS: 7 10:48:26 -0.033189 0.056837 BFGS: 8 10:48:26 -0.042524 0.071247 BFGS: 9 10:48:26 -0.054175 0.088432 BFGS: 10 10:48:26 -0.068555 0.108434 BFGS: 11 10:48:26 -0.086067 0.130939 BFGS: 12 10:48:26 -0.107020 0.154989 BFGS: 13 10:48:26 -0.131516 0.178554 BFGS: 14 10:48:26 -0.159238 0.197849 BFGS: 15 10:48:27 -0.189124 0.206299 BFGS: 16 10:48:27 -0.218848 0.192989 BFGS: 17 10:48:27 -0.244012 0.140328 BFGS: 18 10:48:27 -0.256922 0.020602 BFGS: 19 10:48:27 -0.257070 0.009799 BFGS: 20 10:48:27 -0.257107 0.000590 BFGS: 21 10:48:27 -0.257107 0.000232 BFGS: 22 10:48:28 -0.257107 0.000222 BFGS: 23 10:48:28 -0.257107 0.000242 BFGS: 24 10:48:28 -0.257107 0.000372 BFGS: 25 10:48:28 -0.257107 0.000584 BFGS: 26 10:48:28 -0.257108 0.000773 BFGS: 27 10:48:28 -0.257108 0.000768 BFGS: 28 10:48:28 -0.257108 0.000440 BFGS: 29 10:48:28 -0.257108 0.000126 BFGS: 30 10:48:29 -0.257108 0.000010 BFGS: 31 10:48:29 -0.257108 0.000001 BFGS: 32 10:48:29 -0.257108 0.000000 BFGS: 33 10:48:29 -0.257108 0.000000 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 10:48:37 -0.008927 0.015675 BFGS: 1 10:48:37 -0.008938 0.015692 BFGS: 2 10:48:37 -0.011515 0.019891 BFGS: 3 10:48:37 -0.014758 0.024998 BFGS: 4 10:48:37 -0.018797 0.031091 BFGS: 5 10:48:38 -0.023768 0.038174 BFGS: 6 10:48:38 -0.029793 0.046106 BFGS: 7 10:48:38 -0.036952 0.054497 BFGS: 8 10:48:38 -0.045231 0.062530 BFGS: 9 10:48:38 -0.054443 0.068694 BFGS: 10 10:48:38 -0.064096 0.070378 BFGS: 11 10:48:38 -0.073186 0.063249 BFGS: 12 10:48:39 -0.079886 0.040341 BFGS: 13 10:48:39 -0.081081 0.026622 BFGS: 14 10:48:39 -0.081537 0.014836 BFGS: 15 10:48:39 -0.081562 0.011430 BFGS: 16 10:48:39 -0.081565 0.010926 BFGS: 17 10:48:39 -0.081579 0.010223 BFGS: 18 10:48:39 -0.081623 0.013854 BFGS: 19 10:48:40 -0.081892 0.043077 BFGS: 20 10:48:40 -0.083239 0.120278 BFGS: 21 10:48:40 -0.098788 0.595269 BFGS: 22 10:48:40 -0.153092 1.168916 BFGS: 23 10:48:40 -0.203478 0.544480 BFGS: 24 10:48:40 -0.219132 0.349238 BFGS: 25 10:48:41 -0.235380 0.291815 BFGS: 26 10:48:41 -0.247924 0.200316 BFGS: 27 10:48:41 -0.254851 0.067490 BFGS: 28 10:48:41 -0.255509 0.017907 BFGS: 29 10:48:41 -0.255557 0.007981 BFGS: 30 10:48:41 -0.255559 0.008215 BFGS: 31 10:48:41 -0.255631 0.012768 BFGS: 32 10:48:42 -0.255751 0.023744 BFGS: 33 10:48:42 -0.256131 0.039632 BFGS: 34 10:48:42 -0.256603 0.038926 BFGS: 35 10:48:42 -0.256964 0.025930 BFGS: 36 10:48:42 -0.228203 2.219694 BFGS: 37 10:48:42 -0.257049 0.015483 BFGS: 38 10:48:42 -0.257081 0.009234 BFGS: 39 10:48:43 -0.257101 0.000728 BFGS: 40 10:48:43 -0.257101 0.000926 BFGS: 41 10:48:43 -0.257102 0.001203 BFGS: 42 10:48:43 -0.257102 0.001641 BFGS: 43 10:48:43 -0.257102 0.002256 BFGS: 44 10:48:43 -0.257103 0.002961 BFGS: 45 10:48:43 -0.257105 0.003297 BFGS: 46 10:48:43 -0.257107 0.002555 BFGS: 47 10:48:44 -0.257108 0.000981 BFGS: 48 10:48:44 -0.257108 0.000107 BFGS: 49 10:48:44 -0.257108 0.000004 BFGS: 50 10:48:44 -0.257108 0.000002 BFGS: 51 10:48:44 -0.257108 0.000000 BFGS: 52 10:48:44 -0.257108 0.000000 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 10:48:52 -0.005657 0.010701 BFGS: 1 10:48:52 -0.005661 0.010710 BFGS: 2 10:48:52 -0.007426 0.013884 BFGS: 3 10:48:52 -0.009695 0.017876 BFGS: 4 10:48:53 -0.012593 0.022832 BFGS: 5 10:48:53 -0.016259 0.028877 BFGS: 6 10:48:53 -0.020843 0.036088 BFGS: 7 10:48:53 -0.026493 0.044422 BFGS: 8 10:48:53 -0.033329 0.053616 BFGS: 9 10:48:53 -0.041399 0.063012 BFGS: 10 10:48:53 -0.050596 0.071291 BFGS: 11 10:48:53 -0.060536 0.076046 BFGS: 12 10:48:54 -0.070353 0.073122 BFGS: 13 10:48:54 -0.078376 0.055631 BFGS: 14 10:48:54 -0.081646 0.012599 BFGS: 15 10:48:54 -0.081665 0.017583 BFGS: 16 10:48:54 -0.081673 0.017050 BFGS: 17 10:48:54 -0.081730 0.015801 BFGS: 18 10:48:54 -0.081911 0.027674 BFGS: 19 10:48:55 -0.082890 0.088396 BFGS: 20 10:48:55 -0.097333 0.526813 BFGS: 21 10:48:55 -0.155174 1.048829 BFGS: 22 10:48:55 -0.195340 0.432454 BFGS: 23 10:48:55 -0.213654 0.374141 BFGS: 24 10:48:55 -0.233601 0.312850 BFGS: 25 10:48:55 -0.248641 0.199584 BFGS: 26 10:48:55 -0.255143 0.016670 BFGS: 27 10:48:56 -0.255169 0.009376 BFGS: 28 10:48:56 -0.255177 0.008792 BFGS: 29 10:48:56 -0.255320 0.020276 BFGS: 30 10:48:56 -0.255540 0.036412 BFGS: 31 10:48:56 -0.255930 0.052631 BFGS: 32 10:48:56 -0.256331 0.052158 BFGS: 33 10:48:56 -0.256864 0.031272 BFGS: 34 10:48:57 -0.257086 0.004341 BFGS: 35 10:48:57 -0.257107 0.001490 BFGS: 36 10:48:57 -0.257108 0.000122 BFGS: 37 10:48:57 -0.257108 0.000002 BFGS: 38 10:48:57 -0.257108 0.000000 BFGS: 39 10:48:57 -0.257108 0.000000 BFGS: 40 10:48:57 -0.257108 0.000000 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 10:49:06 -0.003864 0.007564 BFGS: 1 10:49:06 -0.003867 0.007568 BFGS: 2 10:49:06 -0.005173 0.009989 BFGS: 3 10:49:06 -0.006890 0.013102 BFGS: 4 10:49:06 -0.009133 0.017056 BFGS: 5 10:49:06 -0.012039 0.022006 BFGS: 6 10:49:06 -0.015767 0.028085 BFGS: 7 10:49:06 -0.020490 0.035358 BFGS: 8 10:49:07 -0.026383 0.043746 BFGS: 9 10:49:07 -0.033586 0.052882 BFGS: 10 10:49:07 -0.042153 0.061894 BFGS: 11 10:49:07 -0.051942 0.069028 BFGS: 12 10:49:07 -0.062450 0.071072 BFGS: 13 10:49:07 -0.072526 0.062422 BFGS: 14 10:49:08 -0.079916 0.033645 BFGS: 15 10:49:08 -0.080531 0.034719 BFGS: 16 10:49:08 -0.081428 0.006943 BFGS: 17 10:49:08 -0.081466 0.002037 BFGS: 18 10:49:08 -0.081467 0.002562 BFGS: 19 10:49:08 -0.081467 0.002655 BFGS: 20 10:49:08 -0.081505 0.019216 BFGS: 21 10:49:09 -0.081542 0.062200 BFGS: 22 10:49:09 -0.081699 0.020048 BFGS: 23 10:49:09 -0.081791 0.034744 BFGS: 24 10:49:09 -0.081871 0.047863 BFGS: 25 10:49:09 -0.082332 0.119701 BFGS: 26 10:49:09 -0.082869 0.245291 BFGS: 27 10:49:09 -0.084975 0.429482 BFGS: 28 10:49:09 -0.107562 0.620948 BFGS: 29 10:49:10 -0.139728 0.668221 BFGS: 30 10:49:10 -0.163250 0.573954 BFGS: 31 10:49:10 -0.171747 0.441578 BFGS: 32 10:49:10 -0.186656 0.362351 BFGS: 33 10:49:10 -0.209280 0.251923 BFGS: 34 10:49:10 -0.223594 0.173635 BFGS: 35 10:49:10 -0.232628 0.118431 BFGS: 36 10:49:11 -0.238266 0.079798 BFGS: 37 10:49:11 -0.241769 0.053043 BFGS: 38 10:49:11 -0.243958 0.034759 BFGS: 39 10:49:11 -0.245345 0.022456 BFGS: 40 10:49:11 -0.246238 0.014320 BFGS: 41 10:49:11 -0.246814 0.009566 BFGS: 42 10:49:11 -0.247180 0.006206 BFGS: 43 10:49:11 -0.247409 0.003510 BFGS: 44 10:49:12 -0.247549 0.002172 BFGS: 45 10:49:12 -0.247636 0.001341 BFGS: 46 10:49:12 -0.247689 0.000826 BFGS: 47 10:49:12 -0.247721 0.000651 BFGS: 48 10:49:12 -0.247742 0.000319 BFGS: 49 10:49:12 -0.247754 0.000191 BFGS: 50 10:49:12 -0.247762 0.000148 BFGS: 51 10:49:13 -0.247766 0.000198 BFGS: 52 10:49:13 -0.247769 0.000167 BFGS: 53 10:49:13 -0.247771 0.000103 BFGS: 54 10:49:13 -0.247772 0.000042 BFGS: 55 10:49:13 -0.247773 0.000010 BFGS: 56 10:49:13 -0.247773 0.000020 BFGS: 57 10:49:13 -0.247773 0.000023 BFGS: 58 10:49:14 -0.247773 0.000016 BFGS: 59 10:49:14 -0.247773 0.000008 BFGS: 60 10:49:14 -0.247773 0.000001 BFGS: 61 10:49:14 -0.247774 0.000003 BFGS: 62 10:49:14 -0.247774 0.000004 BFGS: 63 10:49:14 -0.247774 0.000003 BFGS: 64 10:49:14 -0.247774 0.000002 BFGS: 65 10:49:14 -0.247774 0.000001 BFGS: 66 10:49:15 -0.247774 0.000000 BFGS: 67 10:49:15 -0.247774 0.000001 BFGS: 68 10:49:15 -0.247774 0.000000 BFGS: 69 10:49:15 -0.247774 0.000000 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