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_NiH__MO_091278480940_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 14:00:19 -0.006879 0.012781 BFGS: 1 14:00:19 -0.006886 0.012793 BFGS: 2 14:00:19 -0.009021 0.016599 BFGS: 3 14:00:19 -0.011787 0.021453 BFGS: 4 14:00:19 -0.015353 0.027604 BFGS: 5 14:00:19 -0.019930 0.035338 BFGS: 6 14:00:19 -0.025775 0.044971 BFGS: 7 14:00:19 -0.033189 0.056837 BFGS: 8 14:00:19 -0.042524 0.071247 BFGS: 9 14:00:19 -0.054175 0.088432 BFGS: 10 14:00:19 -0.068555 0.108434 BFGS: 11 14:00:19 -0.086067 0.130939 BFGS: 12 14:00:19 -0.107020 0.154989 BFGS: 13 14:00:19 -0.131516 0.178554 BFGS: 14 14:00:19 -0.159238 0.197849 BFGS: 15 14:00:19 -0.189124 0.206299 BFGS: 16 14:00:19 -0.218848 0.192989 BFGS: 17 14:00:19 -0.244012 0.140328 BFGS: 18 14:00:19 -0.256922 0.020602 BFGS: 19 14:00:19 -0.257070 0.009799 BFGS: 20 14:00:19 -0.257107 0.000590 BFGS: 21 14:00:19 -0.257107 0.000232 BFGS: 22 14:00:19 -0.257107 0.000222 BFGS: 23 14:00:19 -0.257107 0.000242 BFGS: 24 14:00:19 -0.257107 0.000372 BFGS: 25 14:00:19 -0.257107 0.000584 BFGS: 26 14:00:19 -0.257108 0.000773 BFGS: 27 14:00:19 -0.257108 0.000768 BFGS: 28 14:00:19 -0.257108 0.000440 BFGS: 29 14:00:19 -0.257108 0.000126 BFGS: 30 14:00:19 -0.257108 0.000010 BFGS: 31 14:00:19 -0.257108 0.000001 BFGS: 32 14:00:19 -0.257108 0.000000 BFGS: 33 14:00:19 -0.257108 0.000000 Minimization converged after 33 steps. Maximum force component: 1.0957364994250945e-32 eV/Angstrom Maximum stress component: 1.517542498471636e-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([[2.6669011798813442, 1.9917671166327645e-16, -2.4140971968081984e-37], [-1.3334505899406721, 2.3096041711599367, 1.8897130422286157e-36], [1.1723897772805216e-36, 2.5978092062228378e-36, 2.177515703677592]]) forces = [[-1.09573650e-32 -8.18347506e-49 9.91868177e-70] [ 1.09573650e-32 8.18347506e-49 -9.91868177e-70]] stress = [ 1.37003200e-10 1.37003200e-10 1.51754250e-10 4.59539535e-34 8.84384248e-35 -1.12495615e-25] energy per atom = -0.1285541614920268 =============================================== ==== 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 14:00:20 -0.008927 0.015675 BFGS: 1 14:00:20 -0.008938 0.015692 BFGS: 2 14:00:20 -0.011515 0.019891 BFGS: 3 14:00:20 -0.014758 0.024998 BFGS: 4 14:00:20 -0.018797 0.031091 BFGS: 5 14:00:20 -0.023768 0.038174 BFGS: 6 14:00:20 -0.029793 0.046106 BFGS: 7 14:00:20 -0.036952 0.054497 BFGS: 8 14:00:20 -0.045231 0.062530 BFGS: 9 14:00:20 -0.054443 0.068694 BFGS: 10 14:00:20 -0.064096 0.070379 BFGS: 11 14:00:20 -0.073186 0.063249 BFGS: 12 14:00:20 -0.079886 0.040341 BFGS: 13 14:00:20 -0.081081 0.026622 BFGS: 14 14:00:20 -0.081537 0.014836 BFGS: 15 14:00:20 -0.081562 0.011430 BFGS: 16 14:00:20 -0.081565 0.010927 BFGS: 17 14:00:20 -0.081579 0.010223 BFGS: 18 14:00:20 -0.081623 0.013853 BFGS: 19 14:00:20 -0.081892 0.043087 BFGS: 20 14:00:20 -0.083239 0.120308 BFGS: 21 14:00:20 -0.098795 0.595440 BFGS: 22 14:00:20 -0.153108 1.168903 BFGS: 23 14:00:20 -0.203483 0.544270 BFGS: 24 14:00:20 -0.219126 0.349251 BFGS: 25 14:00:20 -0.235376 0.291835 BFGS: 26 14:00:20 -0.247921 0.200341 BFGS: 27 14:00:20 -0.254850 0.067517 BFGS: 28 14:00:20 -0.255509 0.017918 BFGS: 29 14:00:20 -0.255556 0.007980 BFGS: 30 14:00:20 -0.255559 0.008215 BFGS: 31 14:00:20 -0.255631 0.012760 BFGS: 32 14:00:20 -0.255751 0.023706 BFGS: 33 14:00:20 -0.256128 0.039608 BFGS: 34 14:00:20 -0.256601 0.038970 BFGS: 35 14:00:20 -0.256962 0.026014 BFGS: 36 14:00:20 -0.228767 2.197516 BFGS: 37 14:00:20 -0.257048 0.015552 BFGS: 38 14:00:20 -0.257081 0.009286 BFGS: 39 14:00:20 -0.257101 0.000741 BFGS: 40 14:00:20 -0.257101 0.000942 BFGS: 41 14:00:20 -0.257101 0.001229 BFGS: 42 14:00:20 -0.257101 0.001677 BFGS: 43 14:00:20 -0.257102 0.002308 BFGS: 44 14:00:20 -0.257103 0.003024 BFGS: 45 14:00:20 -0.257105 0.003351 BFGS: 46 14:00:20 -0.257107 0.002574 BFGS: 47 14:00:20 -0.257108 0.000970 BFGS: 48 14:00:20 -0.257108 0.000102 BFGS: 49 14:00:20 -0.257108 0.000004 BFGS: 50 14:00:20 -0.257108 0.000002 BFGS: 51 14:00:20 -0.257108 0.000000 BFGS: 52 14:00:20 -0.257108 0.000000 Minimization converged after 52 steps. Maximum force component: 1.0957364990809753e-31 eV/Angstrom Maximum stress component: 6.476341491380811e-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([[2.666901179043796, 9.48857774994755e-18, -7.485114835725152e-38], [-1.333450589521898, 2.3096041704345995, -7.579841652452216e-36], [8.976837925603085e-36, -1.0257387358118856e-34, 2.177515701363699]]) forces = [[ 1.09573650e-31 -3.79574258e-32 1.22111385e-67] [-1.09573650e-31 3.79574258e-32 -1.22111385e-67]] stress = [-6.47634149e-11 -6.47634149e-11 -5.27977900e-11 -1.14374285e-32 1.27095673e-45 -6.10305414e-27] energy per atom = -0.12855416149202747 =============================================== ==== 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 14:00:21 -0.005657 0.010701 BFGS: 1 14:00:21 -0.005661 0.010710 BFGS: 2 14:00:21 -0.007426 0.013884 BFGS: 3 14:00:21 -0.009695 0.017876 BFGS: 4 14:00:21 -0.012593 0.022832 BFGS: 5 14:00:21 -0.016259 0.028877 BFGS: 6 14:00:21 -0.020843 0.036088 BFGS: 7 14:00:21 -0.026493 0.044422 BFGS: 8 14:00:21 -0.033329 0.053615 BFGS: 9 14:00:21 -0.041399 0.063012 BFGS: 10 14:00:21 -0.050596 0.071291 BFGS: 11 14:00:21 -0.060536 0.076046 BFGS: 12 14:00:21 -0.070353 0.073122 BFGS: 13 14:00:21 -0.078376 0.055631 BFGS: 14 14:00:21 -0.081646 0.012599 BFGS: 15 14:00:21 -0.081665 0.017583 BFGS: 16 14:00:21 -0.081673 0.017050 BFGS: 17 14:00:21 -0.081730 0.015801 BFGS: 18 14:00:21 -0.081911 0.027672 BFGS: 19 14:00:21 -0.082890 0.088389 BFGS: 20 14:00:21 -0.097333 0.526803 BFGS: 21 14:00:21 -0.155174 1.048767 BFGS: 22 14:00:21 -0.195337 0.432439 BFGS: 23 14:00:21 -0.213656 0.374136 BFGS: 24 14:00:21 -0.233604 0.312836 BFGS: 25 14:00:21 -0.248643 0.199549 BFGS: 26 14:00:21 -0.255143 0.016597 BFGS: 27 14:00:21 -0.255168 0.009368 BFGS: 28 14:00:21 -0.255176 0.008796 BFGS: 29 14:00:21 -0.255326 0.020627 BFGS: 30 14:00:21 -0.255552 0.036903 BFGS: 31 14:00:21 -0.255947 0.052852 BFGS: 32 14:00:21 -0.256349 0.051760 BFGS: 33 14:00:21 -0.256883 0.029923 BFGS: 34 14:00:21 -0.257087 0.003942 BFGS: 35 14:00:21 -0.257107 0.001435 BFGS: 36 14:00:21 -0.257108 0.000098 BFGS: 37 14:00:21 -0.257108 0.000004 BFGS: 38 14:00:21 -0.257108 0.000000 BFGS: 39 14:00:21 -0.257108 0.000000 BFGS: 40 14:00:21 -0.257108 0.000000 Minimization converged after 40 steps. Maximum force component: 8.765892001463402e-32 eV/Angstrom Maximum stress component: 9.012654970980676e-12 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([[2.66690118172582, -3.534476948377847e-17, 9.203256082089126e-37], [-1.33345059086291, 2.3096041727573, -5.4986795431557617e-36], [-1.1333553173763489e-36, 3.239906088630102e-36, 2.1775156982170727]]) forces = [[ 8.76589200e-32 -7.59148516e-32 1.95862407e-67] [-8.76589200e-32 7.59148516e-32 -1.95862407e-67]] stress = [ 6.16607184e-12 6.16607184e-12 9.01265497e-12 -5.10599485e-35 8.84384250e-35 -8.67999597e-28] energy per atom = -0.1285541614920272 =============================================== ==== 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 14:00:22 -0.003864 0.007564 BFGS: 1 14:00:22 -0.003867 0.007568 BFGS: 2 14:00:22 -0.005173 0.009989 BFGS: 3 14:00:22 -0.006890 0.013102 BFGS: 4 14:00:22 -0.009133 0.017056 BFGS: 5 14:00:22 -0.012039 0.022006 BFGS: 6 14:00:22 -0.015767 0.028085 BFGS: 7 14:00:22 -0.020490 0.035358 BFGS: 8 14:00:22 -0.026383 0.043746 BFGS: 9 14:00:22 -0.033586 0.052882 BFGS: 10 14:00:22 -0.042153 0.061894 BFGS: 11 14:00:22 -0.051942 0.069028 BFGS: 12 14:00:22 -0.062450 0.071072 BFGS: 13 14:00:22 -0.072526 0.062422 BFGS: 14 14:00:22 -0.079916 0.033645 BFGS: 15 14:00:22 -0.080531 0.034719 BFGS: 16 14:00:22 -0.081428 0.006943 BFGS: 17 14:00:22 -0.081466 0.002036 BFGS: 18 14:00:22 -0.081467 0.002562 BFGS: 19 14:00:22 -0.081467 0.002655 BFGS: 20 14:00:22 -0.081505 0.019252 BFGS: 21 14:00:22 -0.081544 0.061591 BFGS: 22 14:00:22 -0.081691 0.020727 BFGS: 23 14:00:22 -0.081777 0.034997 BFGS: 24 14:00:22 -0.081873 0.051123 BFGS: 25 14:00:22 -0.082409 0.143263 BFGS: 26 14:00:22 -0.082945 0.277669 BFGS: 27 14:00:22 -0.085079 0.476794 BFGS: 28 14:00:22 -0.100503 0.693645 BFGS: 29 14:00:22 -0.125283 0.780919 BFGS: 30 14:00:22 -0.130374 0.667285 BFGS: 31 14:00:22 -0.141304 0.699191 BFGS: 32 14:00:22 -0.154131 0.636064 BFGS: 33 14:00:22 -0.184775 0.457359 BFGS: 34 14:00:22 -0.204594 0.329446 BFGS: 35 14:00:22 -0.218478 0.233450 BFGS: 36 14:00:22 -0.228236 0.161792 BFGS: 37 14:00:23 -0.234957 0.109681 BFGS: 38 14:00:23 -0.239476 0.072947 BFGS: 39 14:00:23 -0.242456 0.047773 BFGS: 40 14:00:23 -0.244394 0.030904 BFGS: 41 14:00:23 -0.245641 0.019792 BFGS: 42 14:00:23 -0.246437 0.012568 BFGS: 43 14:00:23 -0.246940 0.007922 BFGS: 44 14:00:23 -0.247256 0.004961 BFGS: 45 14:00:23 -0.247453 0.003089 BFGS: 46 14:00:23 -0.247576 0.001914 BFGS: 47 14:00:23 -0.247652 0.001182 BFGS: 48 14:00:23 -0.247699 0.000728 BFGS: 49 14:00:23 -0.247728 0.000447 BFGS: 50 14:00:23 -0.247746 0.000274 BFGS: 51 14:00:23 -0.247756 0.000168 BFGS: 52 14:00:23 -0.247763 0.000103 BFGS: 53 14:00:23 -0.247767 0.000072 BFGS: 54 14:00:23 -0.247771 0.000124 BFGS: 55 14:00:23 -0.247774 0.000007 BFGS: 56 14:00:23 -0.247774 0.000004 BFGS: 57 14:00:23 -0.247774 0.000000 Minimization converged after 57 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3428830159095665e-12 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([[1.8903507101561858, 5.1651610498885804e-17, -2.1937538344641206e-32], [-0.9451753550780929, 1.6370917370572107, -4.3883198661574366e-32], [-8.89972982474781e-32, -2.5686123074179183e-31, 7.767495858319989]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.34288302e-12 -1.34288302e-12 -2.56385838e-34 -4.73460700e-44 -1.53862921e-44 3.20738187e-28] energy per atom = -0.12388678784277957 =============================================== 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