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 14:00:19 2.967740 2.441986 BFGS: 1 14:00:19 2.750001 2.214608 BFGS: 2 14:00:19 2.457797 1.954788 BFGS: 3 14:00:19 2.192768 1.735126 BFGS: 4 14:00:19 1.954041 1.543351 BFGS: 5 14:00:19 1.739752 1.375570 BFGS: 6 14:00:19 1.547814 1.231195 BFGS: 7 14:00:19 1.376158 1.100647 BFGS: 8 14:00:19 1.222824 0.982949 BFGS: 9 14:00:19 1.085989 0.877065 BFGS: 10 14:00:19 0.963981 0.781975 BFGS: 11 14:00:19 0.855273 0.696696 BFGS: 12 14:00:19 0.758481 0.620310 BFGS: 13 14:00:19 0.672351 0.551960 BFGS: 14 14:00:19 0.595730 0.492602 BFGS: 15 14:00:19 0.527590 0.437836 BFGS: 16 14:00:19 0.467051 0.388768 BFGS: 17 14:00:19 0.413307 0.345045 BFGS: 18 14:00:19 0.365615 0.306105 BFGS: 19 14:00:19 0.323313 0.271444 BFGS: 20 14:00:19 0.285807 0.240608 BFGS: 21 14:00:19 0.249255 0.473318 BFGS: 22 14:00:19 0.000000 0.000000 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, 8.758120090941641e-17, 9.800840453909931e-36], [-3.5570954534262693, 6.1610700527065525, 6.107345674685818e-36], [5.9199909550840084e-36, 4.2828195135966843e-35, 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 14:00:20 6.464639 5.213906 BFGS: 1 14:00:20 5.727066 4.637540 BFGS: 2 14:00:20 5.071428 4.122306 BFGS: 3 14:00:20 4.488956 3.662163 BFGS: 4 14:00:20 3.971764 3.251579 BFGS: 5 14:00:20 3.512773 2.885508 BFGS: 6 14:00:20 3.105632 2.559368 BFGS: 7 14:00:20 2.744654 2.269003 BFGS: 8 14:00:20 2.424751 2.010655 BFGS: 9 14:00:20 2.141373 1.780933 BFGS: 10 14:00:20 1.890456 1.576782 BFGS: 11 14:00:20 1.668373 1.395454 BFGS: 12 14:00:20 1.471889 1.234482 BFGS: 13 14:00:20 1.298121 1.091651 BFGS: 14 14:00:20 1.144501 0.964977 BFGS: 15 14:00:20 1.008743 0.852686 BFGS: 16 14:00:20 0.888814 0.753187 BFGS: 17 14:00:20 0.782907 0.665062 BFGS: 18 14:00:20 0.689413 0.587043 BFGS: 19 14:00:20 0.606907 0.518000 BFGS: 20 14:00:20 0.478360 3.201811 BFGS: 21 14:00:20 0.000000 0.000000 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([[5.032836815684084, -1.8579108030691584e-16, 1.5125102571105135e-35], [-2.516418407842042, 4.358564535484, 1.866491456662224e-35], [1.9937325889077802e-35, 1.175227701880832e-34, 8.168415374470166]]) 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 14:00:21 5.238855 4.439149 BFGS: 1 14:00:21 4.613250 3.924236 BFGS: 2 14:00:21 4.060567 3.466945 BFGS: 3 14:00:21 3.572573 3.061184 BFGS: 4 14:00:21 3.141924 2.701437 BFGS: 5 14:00:21 2.762072 2.382725 BFGS: 6 14:00:21 2.427189 2.100563 BFGS: 7 14:00:21 2.132089 1.850925 BFGS: 8 14:00:21 1.872165 1.630198 BFGS: 9 14:00:21 1.643325 1.435149 BFGS: 10 14:00:21 1.441938 1.262886 BFGS: 11 14:00:21 1.264784 1.110830 BFGS: 12 14:00:21 1.109012 0.976679 BFGS: 13 14:00:21 0.972095 0.858384 BFGS: 14 14:00:21 0.851798 0.754120 BFGS: 15 14:00:21 0.746144 0.662266 BFGS: 16 14:00:21 0.653385 0.581382 BFGS: 17 14:00:21 0.571958 0.516994 BFGS: 18 14:00:21 0.062892 6.005372 BFGS: 19 14:00:21 0.000000 0.000000 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, -6.366023649848611e-36], [-2.530949611713592, 4.383733318884665, 2.3518230813265155e-35], [-1.9197004096526567e-34, -5.951966472778166e-34, 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 14:00:22 4.408620 3.879233 BFGS: 1 14:00:22 3.862625 3.411217 BFGS: 2 14:00:22 3.382658 2.997825 BFGS: 3 14:00:22 2.960984 2.632998 BFGS: 4 14:00:22 2.590734 2.311288 BFGS: 5 14:00:22 2.265813 2.027810 BFGS: 6 14:00:22 1.980817 1.778193 BFGS: 7 14:00:22 1.730968 1.558537 BFGS: 8 14:00:22 1.512034 1.365367 BFGS: 9 14:00:22 1.320282 1.195588 BFGS: 10 14:00:22 1.152411 1.046452 BFGS: 11 14:00:22 1.005513 0.915521 BFGS: 12 14:00:22 0.877023 0.800632 BFGS: 13 14:00:22 0.764680 0.699871 BFGS: 14 14:00:22 0.666496 0.611543 BFGS: 15 14:00:22 0.580721 0.534151 BFGS: 16 14:00:22 0.137331 7.271775 BFGS: 17 14:00:22 0.000000 0.000000 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([[5.069116954959703, -8.330052273659771e-17, 6.264979689840906e-37], [-2.5345584774798513, 4.389984057749521, 4.1189478483503304e-36], [9.09578942499929e-35, -1.4698514541850146e-34, 8.282121867066763]]) 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