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 14:57:32 -0.006879 0.0128 BFGS: 1 14:57:32 -0.006886 0.0128 BFGS: 2 14:57:32 -0.009021 0.0166 BFGS: 3 14:57:32 -0.011787 0.0215 BFGS: 4 14:57:32 -0.015353 0.0276 BFGS: 5 14:57:32 -0.019930 0.0353 BFGS: 6 14:57:32 -0.025775 0.0450 BFGS: 7 14:57:32 -0.033189 0.0568 BFGS: 8 14:57:32 -0.042524 0.0712 BFGS: 9 14:57:32 -0.054175 0.0884 BFGS: 10 14:57:32 -0.068555 0.1084 BFGS: 11 14:57:32 -0.086067 0.1309 BFGS: 12 14:57:32 -0.107020 0.1550 BFGS: 13 14:57:32 -0.131516 0.1786 BFGS: 14 14:57:32 -0.159238 0.1978 BFGS: 15 14:57:32 -0.189124 0.2063 BFGS: 16 14:57:32 -0.218848 0.1930 BFGS: 17 14:57:32 -0.244012 0.1403 BFGS: 18 14:57:32 -0.256922 0.0206 BFGS: 19 14:57:32 -0.257070 0.0098 BFGS: 20 14:57:32 -0.257107 0.0006 BFGS: 21 14:57:32 -0.257107 0.0002 BFGS: 22 14:57:32 -0.257107 0.0002 BFGS: 23 14:57:32 -0.257107 0.0002 BFGS: 24 14:57:32 -0.257107 0.0004 BFGS: 25 14:57:32 -0.257107 0.0006 BFGS: 26 14:57:32 -0.257108 0.0008 BFGS: 27 14:57:32 -0.257108 0.0008 BFGS: 28 14:57:32 -0.257108 0.0004 BFGS: 29 14:57:32 -0.257108 0.0001 BFGS: 30 14:57:32 -0.257108 0.0000 BFGS: 31 14:57:32 -0.257108 0.0000 BFGS: 32 14:57:32 -0.257108 0.0000 BFGS: 33 14:57:32 -0.257108 0.0000 Minimization converged after 33 steps. Maximum force component: 1.1505233243963496e-31 eV/Angstrom Maximum stress component: 1.5175422844294537e-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([[2.6669011798813447, 1.9900836695470168e-16, -5.147661360226334e-37], [-1.3334505899406723, 2.309604171159936, -2.295489012070446e-37], [9.498707997134394e-37, -7.273207342148549e-37, 2.1775157036775923]]) forces = [[ 1.15052332e-31 -4.74467822e-32 -1.22042722e-68] [-1.15052332e-31 4.74467822e-32 1.22042722e-68]] stress = [ 1.37003178e-10 1.37003178e-10 1.51754228e-10 -5.66446302e-35 -9.67295271e-36 4.97276065e-27] energy per atom = -0.12855416149202692 =============================================== ==== 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 14:57:33 -0.008927 0.0157 BFGS: 1 14:57:33 -0.008938 0.0157 BFGS: 2 14:57:33 -0.011515 0.0199 BFGS: 3 14:57:33 -0.014758 0.0250 BFGS: 4 14:57:33 -0.018797 0.0311 BFGS: 5 14:57:33 -0.023768 0.0382 BFGS: 6 14:57:33 -0.029793 0.0461 BFGS: 7 14:57:33 -0.036952 0.0545 BFGS: 8 14:57:33 -0.045231 0.0625 BFGS: 9 14:57:33 -0.054443 0.0687 BFGS: 10 14:57:33 -0.064096 0.0704 BFGS: 11 14:57:33 -0.073186 0.0632 BFGS: 12 14:57:33 -0.079886 0.0403 BFGS: 13 14:57:33 -0.081081 0.0266 BFGS: 14 14:57:33 -0.081537 0.0148 BFGS: 15 14:57:33 -0.081562 0.0114 BFGS: 16 14:57:33 -0.081565 0.0109 BFGS: 17 14:57:33 -0.081579 0.0102 BFGS: 18 14:57:33 -0.081623 0.0139 BFGS: 19 14:57:33 -0.081892 0.0431 BFGS: 20 14:57:33 -0.083239 0.1203 BFGS: 21 14:57:33 -0.098795 0.5954 BFGS: 22 14:57:33 -0.153108 1.1689 BFGS: 23 14:57:33 -0.203483 0.5443 BFGS: 24 14:57:33 -0.219126 0.3493 BFGS: 25 14:57:33 -0.235376 0.2918 BFGS: 26 14:57:33 -0.247921 0.2003 BFGS: 27 14:57:33 -0.254850 0.0675 BFGS: 28 14:57:33 -0.255509 0.0179 BFGS: 29 14:57:33 -0.255556 0.0080 BFGS: 30 14:57:33 -0.255559 0.0082 BFGS: 31 14:57:33 -0.255631 0.0128 BFGS: 32 14:57:33 -0.255751 0.0237 BFGS: 33 14:57:33 -0.256128 0.0396 BFGS: 34 14:57:33 -0.256601 0.0390 BFGS: 35 14:57:33 -0.256962 0.0260 BFGS: 36 14:57:33 -0.228767 2.1975 BFGS: 37 14:57:33 -0.257048 0.0156 BFGS: 38 14:57:33 -0.257081 0.0093 BFGS: 39 14:57:33 -0.257101 0.0007 BFGS: 40 14:57:33 -0.257101 0.0009 BFGS: 41 14:57:33 -0.257101 0.0012 BFGS: 42 14:57:33 -0.257101 0.0017 BFGS: 43 14:57:33 -0.257102 0.0023 BFGS: 44 14:57:33 -0.257103 0.0030 BFGS: 45 14:57:33 -0.257105 0.0034 BFGS: 46 14:57:33 -0.257107 0.0026 BFGS: 47 14:57:33 -0.257108 0.0010 BFGS: 48 14:57:33 -0.257108 0.0001 BFGS: 49 14:57:33 -0.257108 0.0000 BFGS: 50 14:57:33 -0.257108 0.0000 BFGS: 51 14:57:33 -0.257108 0.0000 BFGS: 52 14:57:33 -0.257108 0.0000 Minimization converged after 52 steps. Maximum force component: 6.57441899448585e-32 eV/Angstrom Maximum stress component: 6.476352741171867e-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([[2.666901179043795, -8.556345301622561e-18, 1.3289658532359113e-36], [-1.3334505895218975, 2.3096041704345986, 3.979302093435647e-35], [2.6049322188321836e-36, 1.2539352169928732e-35, 2.177515701363699]]) forces = [[-6.57441899e-32 3.79574258e-32 6.32141444e-67] [ 6.57441899e-32 -3.79574258e-32 -6.32141444e-67]] stress = [-6.47635274e-11 -6.47635274e-11 -5.27979007e-11 2.24663773e-33 3.53753700e-34 -1.36194193e-26] energy per atom = -0.12855416149202725 =============================================== ==== 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 14:57:34 -0.005657 0.0107 BFGS: 1 14:57:34 -0.005661 0.0107 BFGS: 2 14:57:34 -0.007426 0.0139 BFGS: 3 14:57:34 -0.009695 0.0179 BFGS: 4 14:57:34 -0.012593 0.0228 BFGS: 5 14:57:34 -0.016259 0.0289 BFGS: 6 14:57:34 -0.020843 0.0361 BFGS: 7 14:57:34 -0.026493 0.0444 BFGS: 8 14:57:34 -0.033329 0.0536 BFGS: 9 14:57:34 -0.041399 0.0630 BFGS: 10 14:57:34 -0.050596 0.0713 BFGS: 11 14:57:34 -0.060536 0.0760 BFGS: 12 14:57:34 -0.070353 0.0731 BFGS: 13 14:57:34 -0.078376 0.0556 BFGS: 14 14:57:34 -0.081646 0.0126 BFGS: 15 14:57:34 -0.081665 0.0176 BFGS: 16 14:57:34 -0.081673 0.0171 BFGS: 17 14:57:34 -0.081730 0.0158 BFGS: 18 14:57:34 -0.081911 0.0277 BFGS: 19 14:57:34 -0.082890 0.0884 BFGS: 20 14:57:34 -0.097333 0.5268 BFGS: 21 14:57:34 -0.155174 1.0488 BFGS: 22 14:57:34 -0.195337 0.4324 BFGS: 23 14:57:34 -0.213656 0.3741 BFGS: 24 14:57:34 -0.233604 0.3128 BFGS: 25 14:57:34 -0.248643 0.1995 BFGS: 26 14:57:34 -0.255143 0.0166 BFGS: 27 14:57:34 -0.255168 0.0094 BFGS: 28 14:57:34 -0.255176 0.0088 BFGS: 29 14:57:34 -0.255326 0.0206 BFGS: 30 14:57:34 -0.255552 0.0369 BFGS: 31 14:57:34 -0.255947 0.0529 BFGS: 32 14:57:34 -0.256349 0.0518 BFGS: 33 14:57:34 -0.256883 0.0299 BFGS: 34 14:57:34 -0.257087 0.0039 BFGS: 35 14:57:34 -0.257107 0.0014 BFGS: 36 14:57:34 -0.257108 0.0001 BFGS: 37 14:57:34 -0.257108 0.0000 BFGS: 38 14:57:34 -0.257108 0.0000 BFGS: 39 14:57:34 -0.257108 0.0000 BFGS: 40 14:57:34 -0.257108 0.0000 Minimization converged after 40 steps. Maximum force component: 1.5340311002560956e-31 eV/Angstrom Maximum stress component: 9.012728759206434e-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([[2.6669011817258204, -1.0845625494984208e-17, -1.1593536968092853e-35], [-1.3334505908629102, 2.3096041727572993, -1.5571410349460946e-36], [-1.8649092232193674e-35, -2.546063325406752e-35, 2.177515698217073]]) forces = [[ 1.53403110e-31 -1.13872277e-31 -3.04297356e-67] [-1.53403110e-31 1.13872277e-31 3.04297356e-67]] stress = [ 6.16614467e-12 6.16614467e-12 9.01272876e-12 -5.21198043e-47 3.90181825e-47 1.43376844e-27] energy per atom = -0.12855416149202709 =============================================== ==== 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 14:57:35 -0.003864 0.0076 BFGS: 1 14:57:35 -0.003867 0.0076 BFGS: 2 14:57:35 -0.005173 0.0100 BFGS: 3 14:57:35 -0.006890 0.0131 BFGS: 4 14:57:35 -0.009133 0.0171 BFGS: 5 14:57:35 -0.012039 0.0220 BFGS: 6 14:57:35 -0.015767 0.0281 BFGS: 7 14:57:35 -0.020490 0.0354 BFGS: 8 14:57:35 -0.026383 0.0437 BFGS: 9 14:57:35 -0.033586 0.0529 BFGS: 10 14:57:35 -0.042153 0.0619 BFGS: 11 14:57:35 -0.051942 0.0690 BFGS: 12 14:57:35 -0.062450 0.0711 BFGS: 13 14:57:35 -0.072526 0.0624 BFGS: 14 14:57:35 -0.079916 0.0336 BFGS: 15 14:57:35 -0.080531 0.0347 BFGS: 16 14:57:35 -0.081428 0.0069 BFGS: 17 14:57:35 -0.081466 0.0020 BFGS: 18 14:57:35 -0.081467 0.0026 BFGS: 19 14:57:35 -0.081467 0.0027 BFGS: 20 14:57:35 -0.081505 0.0193 BFGS: 21 14:57:35 -0.081544 0.0616 BFGS: 22 14:57:35 -0.081691 0.0207 BFGS: 23 14:57:35 -0.081777 0.0350 BFGS: 24 14:57:35 -0.081873 0.0511 BFGS: 25 14:57:35 -0.082409 0.1433 BFGS: 26 14:57:35 -0.082945 0.2777 BFGS: 27 14:57:35 -0.085079 0.4768 BFGS: 28 14:57:35 -0.100503 0.6936 BFGS: 29 14:57:35 -0.125283 0.7809 BFGS: 30 14:57:35 -0.130374 0.6673 BFGS: 31 14:57:35 -0.141304 0.6992 BFGS: 32 14:57:35 -0.154131 0.6361 BFGS: 33 14:57:35 -0.184775 0.4574 BFGS: 34 14:57:35 -0.204594 0.3294 BFGS: 35 14:57:35 -0.218478 0.2335 BFGS: 36 14:57:35 -0.228236 0.1618 BFGS: 37 14:57:35 -0.234957 0.1097 BFGS: 38 14:57:35 -0.239476 0.0729 BFGS: 39 14:57:35 -0.242456 0.0478 BFGS: 40 14:57:35 -0.244394 0.0309 BFGS: 41 14:57:35 -0.245641 0.0198 BFGS: 42 14:57:35 -0.246437 0.0126 BFGS: 43 14:57:35 -0.246940 0.0079 BFGS: 44 14:57:35 -0.247256 0.0050 BFGS: 45 14:57:35 -0.247453 0.0031 BFGS: 46 14:57:35 -0.247576 0.0019 BFGS: 47 14:57:35 -0.247652 0.0012 BFGS: 48 14:57:35 -0.247699 0.0007 BFGS: 49 14:57:35 -0.247728 0.0004 BFGS: 50 14:57:35 -0.247746 0.0003 BFGS: 51 14:57:35 -0.247756 0.0002 BFGS: 52 14:57:35 -0.247763 0.0001 BFGS: 53 14:57:35 -0.247767 0.0001 BFGS: 54 14:57:35 -0.247771 0.0001 BFGS: 55 14:57:35 -0.247774 0.0000 BFGS: 56 14:57:35 -0.247774 0.0000 BFGS: 57 14:57:35 -0.247774 0.0000 Minimization converged after 57 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3428108409644266e-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, 2.0308261766522648e-17, 7.749918033371382e-32], [-0.9451753550780929, 1.6370917370572111, 1.5500013843770738e-31], [3.1454030184925085e-31, 9.079962278865066e-31, 7.767495865807239]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.34281084e-12 -1.34281084e-12 8.90920694e-60 1.54619525e-43 5.43763569e-44 -4.30562507e-28] energy per atom = -0.1238867878427794 =============================================== 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