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_LeeJang_2007_FeH__MO_095610951957_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 -0.006879 0.0128 BFGS: 1 14:57:31 -0.006886 0.0128 BFGS: 2 14:57:31 -0.009019 0.0166 BFGS: 3 14:57:31 -0.011782 0.0214 BFGS: 4 14:57:31 -0.015343 0.0276 BFGS: 5 14:57:31 -0.019915 0.0353 BFGS: 6 14:57:31 -0.025750 0.0449 BFGS: 7 14:57:31 -0.033151 0.0568 BFGS: 8 14:57:31 -0.042469 0.0711 BFGS: 9 14:57:31 -0.054096 0.0883 BFGS: 10 14:57:31 -0.068447 0.1083 BFGS: 11 14:57:31 -0.085922 0.1307 BFGS: 12 14:57:31 -0.106832 0.1547 BFGS: 13 14:57:31 -0.131281 0.1783 BFGS: 14 14:57:32 -0.158957 0.1976 BFGS: 15 14:57:32 -0.188811 0.2062 BFGS: 16 14:57:32 -0.218534 0.1932 BFGS: 17 14:57:32 -0.243769 0.1412 BFGS: 18 14:57:32 -0.256882 0.0227 BFGS: 19 14:57:32 -0.257059 0.0110 BFGS: 20 14:57:32 -0.257107 0.0007 BFGS: 21 14:57:32 -0.257107 0.0003 BFGS: 22 14:57:32 -0.257107 0.0003 BFGS: 23 14:57:32 -0.257107 0.0003 BFGS: 24 14:57:32 -0.257107 0.0004 BFGS: 25 14:57:32 -0.257107 0.0007 BFGS: 26 14:57:32 -0.257107 0.0009 BFGS: 27 14:57:32 -0.257108 0.0010 BFGS: 28 14:57:32 -0.257108 0.0006 BFGS: 29 14:57:32 -0.257108 0.0002 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: 3.2872094949678883e-32 eV/Angstrom Maximum stress component: 3.441737841626354e-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([[2.666901177198066, 2.1371448309872238e-16, 3.0490012016587225e-37], [-1.333450588599033, 2.309604168836152, -5.756345527830545e-37], [1.1329413827826557e-36, 1.9718460592435574e-36, 2.177515707688807]]) forces = [[-3.28720949e-32 1.89787129e-32 -7.23561853e-69] [-3.28720949e-32 1.89787129e-32 -7.23561853e-69]] stress = [ 3.18824523e-10 3.18824523e-10 3.44173784e-10 -1.63391835e-33 -3.53753699e-34 4.23382726e-26] energy per atom = -0.12855416149638604 =============================================== ==== 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 -0.008927 0.0157 BFGS: 1 14:57:32 -0.008938 0.0157 BFGS: 2 14:57:32 -0.011515 0.0199 BFGS: 3 14:57:32 -0.014758 0.0250 BFGS: 4 14:57:32 -0.018797 0.0311 BFGS: 5 14:57:32 -0.023768 0.0382 BFGS: 6 14:57:32 -0.029793 0.0461 BFGS: 7 14:57:32 -0.036952 0.0545 BFGS: 8 14:57:32 -0.045231 0.0625 BFGS: 9 14:57:32 -0.054443 0.0687 BFGS: 10 14:57:32 -0.064096 0.0704 BFGS: 11 14:57:32 -0.073186 0.0632 BFGS: 12 14:57:32 -0.079886 0.0403 BFGS: 13 14:57:32 -0.081081 0.0266 BFGS: 14 14:57:32 -0.081537 0.0148 BFGS: 15 14:57:32 -0.081562 0.0114 BFGS: 16 14:57:32 -0.081565 0.0109 BFGS: 17 14:57:32 -0.081579 0.0102 BFGS: 18 14:57:32 -0.081623 0.0139 BFGS: 19 14:57:32 -0.081892 0.0431 BFGS: 20 14:57:32 -0.083240 0.1203 BFGS: 21 14:57:32 -0.098796 0.5955 BFGS: 22 14:57:32 -0.153110 1.1689 BFGS: 23 14:57:32 -0.203484 0.5442 BFGS: 24 14:57:33 -0.219125 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 -0.255750 0.0237 BFGS: 33 14:57:33 -0.256128 0.0396 BFGS: 34 14:57:33 -0.256600 0.0390 BFGS: 35 14:57:33 -0.256962 0.0260 BFGS: 36 14:57:33 -0.228856 2.1940 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: 5.930847772032044e-33 eV/Angstrom Maximum stress component: 6.397434893195118e-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([[2.666901177546346, -1.148027747774365e-16, 1.3571703213031618e-35], [-1.333450588773173, 2.30960416913777, 1.727463059118118e-35], [-2.3916706295158747e-36, 5.324386803716052e-35, 2.177515700085612]]) forces = [[ 3.42417656e-33 -5.93084777e-33 -4.43596378e-68] [ 2.05450593e-33 -3.55850866e-33 -2.66157827e-68]] stress = [-6.39743489e-11 -6.39743489e-11 -5.21034339e-11 -1.83815815e-33 -3.53753700e-34 6.42248690e-27] energy per atom = -0.1285541614963857 =============================================== ==== 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 -0.005657 0.0107 BFGS: 1 14:57:33 -0.005661 0.0107 BFGS: 2 14:57:33 -0.007426 0.0139 BFGS: 3 14:57:33 -0.009695 0.0179 BFGS: 4 14:57:33 -0.012593 0.0228 BFGS: 5 14:57:33 -0.016259 0.0289 BFGS: 6 14:57:33 -0.020843 0.0361 BFGS: 7 14:57:33 -0.026493 0.0444 BFGS: 8 14:57:33 -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 -0.097335 0.5268 BFGS: 21 14:57:34 -0.155177 1.0488 BFGS: 22 14:57:34 -0.195339 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 0.1996 BFGS: 26 14:57:34 -0.255143 0.0166 BFGS: 27 14:57:34 -0.255169 0.0094 BFGS: 28 14:57:34 -0.255176 0.0088 BFGS: 29 14:57:34 -0.255324 0.0205 BFGS: 30 14:57:34 -0.255550 0.0368 BFGS: 31 14:57:34 -0.255943 0.0528 BFGS: 32 14:57:34 -0.256345 0.0519 BFGS: 33 14:57:34 -0.256878 0.0303 BFGS: 34 14:57:34 -0.257087 0.0040 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: 3.287209499179905e-32 eV/Angstrom Maximum stress component: 3.195346118885098e-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([[2.6669011806152603, -2.676345928901585e-17, -2.2107599948574895e-36], [-1.3334505903076301, 2.309604171795527, -7.594619141202493e-36], [-4.847231035696813e-37, 1.3166657671196862e-35, 2.1775156962105293]]) forces = [[ 3.28720950e-32 -1.89787129e-32 4.42407917e-68] [ 3.28720950e-32 -1.89787129e-32 4.42407917e-68]] stress = [2.22806933e-12 2.22806933e-12 3.19534612e-12 4.08479588e-34 6.19027836e-48 1.00942019e-27] energy per atom = -0.1285541614963861 =============================================== ==== 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 -0.003356 0.0284 BFGS: 1 14:57:34 -0.003389 0.0276 BFGS: 2 14:57:34 -0.004197 0.0113 BFGS: 3 14:57:34 -0.004510 0.0089 BFGS: 4 14:57:34 -0.005717 0.0110 BFGS: 5 14:57:34 -0.007576 0.0144 BFGS: 6 14:57:34 -0.009991 0.0187 BFGS: 7 14:57:34 -0.013099 0.0240 BFGS: 8 14:57:34 -0.017061 0.0305 BFGS: 9 14:57:34 -0.022045 0.0383 BFGS: 10 14:57:34 -0.028214 0.0472 BFGS: 11 14:57:34 -0.035688 0.0568 BFGS: 12 14:57:35 -0.044478 0.0662 BFGS: 13 14:57:35 -0.054381 0.0733 BFGS: 14 14:57:35 -0.064793 0.0748 BFGS: 15 14:57:35 -0.074416 0.0646 BFGS: 16 14:57:35 -0.080786 0.0327 BFGS: 17 14:57:35 -0.081097 0.0269 BFGS: 18 14:57:35 -0.081529 0.0129 BFGS: 19 14:57:35 -0.081539 0.0107 BFGS: 20 14:57:35 -0.081542 0.0102 BFGS: 21 14:57:35 -0.081558 0.0096 BFGS: 22 14:57:35 -0.081611 0.0164 BFGS: 23 14:57:35 -0.082015 0.0673 BFGS: 24 14:57:35 -0.082603 0.0356 BFGS: 25 14:57:35 -0.086180 0.1490 BFGS: 26 14:57:35 -0.111967 0.7066 BFGS: 27 14:57:35 -0.158849 0.7102 BFGS: 28 14:57:35 -0.183986 0.4093 BFGS: 29 14:57:35 -0.207353 0.3934 BFGS: 30 14:57:35 -0.228949 0.3410 BFGS: 31 14:57:35 -0.246139 0.2364 BFGS: 32 14:57:35 -0.255170 0.0605 BFGS: 33 14:57:35 -0.255555 0.0154 BFGS: 34 14:57:35 -0.255607 0.0072 BFGS: 35 14:57:35 -0.255616 0.0069 BFGS: 36 14:57:35 -0.256208 0.0360 BFGS: 37 14:57:35 -0.256536 0.0448 BFGS: 38 14:57:35 -0.256850 0.0328 BFGS: 39 14:57:35 -0.257088 0.0045 BFGS: 40 14:57:35 -0.257107 0.0017 BFGS: 41 14:57:35 -0.257108 0.0000 BFGS: 42 14:57:35 -0.257108 0.0000 BFGS: 43 14:57:35 -0.257108 0.0000 BFGS: 44 14:57:35 -0.257108 0.0000 Minimization converged after 44 steps. Maximum force component: 9.861628440675345e-32 eV/Angstrom Maximum stress component: 1.5606615527148494e-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([[2.6669011652373076, -7.433648765034133e-17, 2.637199812452469e-36], [-1.3334505826186538, 2.3096041584778297, -4.929581920378443e-37], [-1.7966041318130122e-36, 2.126402121415019e-36, 2.1775157232793427]]) forces = [[ 9.86162844e-32 -1.89787128e-32 9.07334455e-68] [-9.86162844e-32 1.89787128e-32 -9.07334455e-68]] stress = [ 8.73875522e-11 8.73875522e-11 1.56066155e-10 -1.02119896e-33 -3.53753698e-34 1.36905430e-26] energy per atom = -0.12855416149638593 =============================================== Parameter sets [0, 1, 2, 3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0