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_LeeLee_2014_ZrH__MO_946208788356_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 2.967740 2.4420 BFGS: 1 14:57:31 2.750001 2.2146 BFGS: 2 14:57:31 2.457797 1.9548 BFGS: 3 14:57:31 2.192768 1.7351 BFGS: 4 14:57:31 1.954041 1.5434 BFGS: 5 14:57:31 1.739752 1.3756 BFGS: 6 14:57:31 1.547814 1.2312 BFGS: 7 14:57:31 1.376158 1.1006 BFGS: 8 14:57:31 1.222824 0.9829 BFGS: 9 14:57:31 1.085989 0.8771 BFGS: 10 14:57:31 0.963981 0.7820 BFGS: 11 14:57:31 0.855273 0.6967 BFGS: 12 14:57:31 0.758481 0.6203 BFGS: 13 14:57:31 0.672351 0.5520 BFGS: 14 14:57:31 0.595730 0.4926 BFGS: 15 14:57:31 0.527590 0.4378 BFGS: 16 14:57:31 0.467051 0.3888 BFGS: 17 14:57:31 0.413307 0.3450 BFGS: 18 14:57:31 0.365615 0.3061 BFGS: 19 14:57:31 0.323313 0.2714 BFGS: 20 14:57:31 0.285807 0.2406 BFGS: 21 14:57:31 0.249255 0.4733 BFGS: 22 14:57:31 0.000000 0.0000 Minimization converged after 22 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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([[7.114190906852539, 8.911282077735742e-17, 1.646997116821954e-35], [-3.5570954534262693, 6.1610700527065525, -9.900407052516532e-36], [1.8464558200075634e-35, 1.4511937886368436e-34, 5.733105470934539]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== ==== 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 6.464639 5.2139 BFGS: 1 14:57:32 5.727066 4.6375 BFGS: 2 14:57:32 5.071428 4.1223 BFGS: 3 14:57:32 4.488956 3.6622 BFGS: 4 14:57:32 3.971764 3.2516 BFGS: 5 14:57:32 3.512773 2.8855 BFGS: 6 14:57:32 3.105632 2.5594 BFGS: 7 14:57:32 2.744654 2.2690 BFGS: 8 14:57:32 2.424751 2.0107 BFGS: 9 14:57:32 2.141373 1.7809 BFGS: 10 14:57:32 1.890456 1.5768 BFGS: 11 14:57:32 1.668373 1.3955 BFGS: 12 14:57:32 1.471889 1.2345 BFGS: 13 14:57:32 1.298121 1.0917 BFGS: 14 14:57:32 1.144501 0.9650 BFGS: 15 14:57:32 1.008743 0.8527 BFGS: 16 14:57:32 0.888814 0.7532 BFGS: 17 14:57:32 0.782907 0.6651 BFGS: 18 14:57:32 0.689413 0.5870 BFGS: 19 14:57:32 0.606907 0.5180 BFGS: 20 14:57:32 0.478360 3.2018 BFGS: 21 14:57:32 0.000000 0.0000 Minimization converged after 21 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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([[5.032836815684057, -2.540548915237905e-16, -1.712813497344163e-35], [-2.5164184078420284, 4.358564535483974, -1.304864604462145e-35], [2.088547219533668e-35, -8.450593728443479e-35, 8.16841537447024]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== ==== 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 5.238855 4.4391 BFGS: 1 14:57:33 4.613250 3.9242 BFGS: 2 14:57:33 4.060567 3.4669 BFGS: 3 14:57:33 3.572573 3.0612 BFGS: 4 14:57:33 3.141924 2.7014 BFGS: 5 14:57:33 2.762072 2.3827 BFGS: 6 14:57:33 2.427189 2.1006 BFGS: 7 14:57:33 2.132089 1.8509 BFGS: 8 14:57:33 1.872165 1.6302 BFGS: 9 14:57:33 1.643325 1.4351 BFGS: 10 14:57:33 1.441938 1.2629 BFGS: 11 14:57:33 1.264784 1.1108 BFGS: 12 14:57:33 1.109012 0.9767 BFGS: 13 14:57:33 0.972095 0.8584 BFGS: 14 14:57:33 0.851798 0.7541 BFGS: 15 14:57:33 0.746144 0.6623 BFGS: 16 14:57:33 0.653385 0.5814 BFGS: 17 14:57:33 0.571958 0.5170 BFGS: 18 14:57:33 0.062892 6.0054 BFGS: 19 14:57:33 0.000000 0.0000 Minimization converged after 19 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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([[5.061899223427184, 7.45174880524437e-17, 3.9966458335537715e-36], [-2.530949611713592, 4.383733318884665, 7.485499787291965e-38], [5.445708674315715e-36, 4.3459484503976857e-35, 8.269131870689163]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== ==== 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 4.408620 3.8792 BFGS: 1 14:57:34 3.862625 3.4112 BFGS: 2 14:57:34 3.382658 2.9978 BFGS: 3 14:57:34 2.960984 2.6330 BFGS: 4 14:57:34 2.590734 2.3113 BFGS: 5 14:57:34 2.265813 2.0278 BFGS: 6 14:57:34 1.980817 1.7782 BFGS: 7 14:57:34 1.730968 1.5585 BFGS: 8 14:57:34 1.512034 1.3654 BFGS: 9 14:57:34 1.320282 1.1956 BFGS: 10 14:57:34 1.152411 1.0465 BFGS: 11 14:57:34 1.005513 0.9155 BFGS: 12 14:57:34 0.877023 0.8006 BFGS: 13 14:57:34 0.764680 0.6999 BFGS: 14 14:57:34 0.666496 0.6115 BFGS: 15 14:57:34 0.580721 0.5342 BFGS: 16 14:57:34 0.137331 7.2718 BFGS: 17 14:57:34 0.000000 0.0000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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([[5.069116954959706, -8.651714050628366e-17, -1.0989294247441812e-36], [-2.534558477479853, 4.389984057749523, 3.0597169156581986e-34], [-3.477852059905091e-36, -2.148333139458934e-34, 8.282121867066735]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1, 2, 3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1