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_001 ==== 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 10:48:25 -0.006879 0.012791 BFGS: 1 10:48:25 -0.006886 0.012803 BFGS: 2 10:48:25 -0.009019 0.016604 BFGS: 3 10:48:25 -0.011782 0.021445 BFGS: 4 10:48:26 -0.015343 0.027587 BFGS: 5 10:48:26 -0.019915 0.035308 BFGS: 6 10:48:26 -0.025750 0.044925 BFGS: 7 10:48:26 -0.033151 0.056768 BFGS: 8 10:48:26 -0.042469 0.071149 BFGS: 9 10:48:26 -0.054096 0.088298 BFGS: 10 10:48:26 -0.068447 0.108260 BFGS: 11 10:48:26 -0.085922 0.130723 BFGS: 12 10:48:27 -0.106832 0.154739 BFGS: 13 10:48:27 -0.131281 0.178293 BFGS: 14 10:48:27 -0.158957 0.197624 BFGS: 15 10:48:27 -0.188811 0.206209 BFGS: 16 10:48:27 -0.218534 0.193212 BFGS: 17 10:48:27 -0.243769 0.141179 BFGS: 18 10:48:27 -0.256882 0.022683 BFGS: 19 10:48:27 -0.257059 0.011000 BFGS: 20 10:48:27 -0.257107 0.000724 BFGS: 21 10:48:27 -0.257107 0.000282 BFGS: 22 10:48:27 -0.257107 0.000269 BFGS: 23 10:48:28 -0.257107 0.000280 BFGS: 24 10:48:28 -0.257107 0.000429 BFGS: 25 10:48:28 -0.257107 0.000674 BFGS: 26 10:48:28 -0.257107 0.000913 BFGS: 27 10:48:28 -0.257108 0.000959 BFGS: 28 10:48:28 -0.257108 0.000604 BFGS: 29 10:48:28 -0.257108 0.000195 BFGS: 30 10:48:28 -0.257108 0.000021 BFGS: 31 10:48:28 -0.257108 0.000002 BFGS: 32 10:48:28 -0.257108 0.000000 BFGS: 33 10:48:29 -0.257108 0.000000 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 10:48:36 -0.008927 0.015675 BFGS: 1 10:48:36 -0.008938 0.015692 BFGS: 2 10:48:36 -0.011515 0.019891 BFGS: 3 10:48:36 -0.014758 0.024998 BFGS: 4 10:48:36 -0.018797 0.031091 BFGS: 5 10:48:37 -0.023768 0.038174 BFGS: 6 10:48:37 -0.029793 0.046106 BFGS: 7 10:48:37 -0.036952 0.054497 BFGS: 8 10:48:37 -0.045231 0.062530 BFGS: 9 10:48:37 -0.054443 0.068694 BFGS: 10 10:48:37 -0.064096 0.070378 BFGS: 11 10:48:37 -0.073186 0.063249 BFGS: 12 10:48:37 -0.079886 0.040341 BFGS: 13 10:48:37 -0.081081 0.026622 BFGS: 14 10:48:37 -0.081537 0.014836 BFGS: 15 10:48:38 -0.081562 0.011430 BFGS: 16 10:48:38 -0.081565 0.010926 BFGS: 17 10:48:38 -0.081579 0.010223 BFGS: 18 10:48:38 -0.081623 0.013853 BFGS: 19 10:48:38 -0.081892 0.043088 BFGS: 20 10:48:38 -0.083240 0.120311 BFGS: 21 10:48:38 -0.098796 0.595459 BFGS: 22 10:48:38 -0.153110 1.168900 BFGS: 23 10:48:38 -0.203484 0.544242 BFGS: 24 10:48:38 -0.219125 0.349254 BFGS: 25 10:48:38 -0.235376 0.291838 BFGS: 26 10:48:39 -0.247921 0.200346 BFGS: 27 10:48:39 -0.254850 0.067522 BFGS: 28 10:48:39 -0.255509 0.017920 BFGS: 29 10:48:39 -0.255556 0.007980 BFGS: 30 10:48:39 -0.255559 0.008215 BFGS: 31 10:48:39 -0.255631 0.012758 BFGS: 32 10:48:39 -0.255750 0.023700 BFGS: 33 10:48:39 -0.256128 0.039604 BFGS: 34 10:48:39 -0.256600 0.038977 BFGS: 35 10:48:39 -0.256962 0.026027 BFGS: 36 10:48:40 -0.228856 2.193995 BFGS: 37 10:48:40 -0.257048 0.015563 BFGS: 38 10:48:40 -0.257081 0.009294 BFGS: 39 10:48:40 -0.257101 0.000744 BFGS: 40 10:48:40 -0.257101 0.000945 BFGS: 41 10:48:40 -0.257101 0.001233 BFGS: 42 10:48:40 -0.257101 0.001683 BFGS: 43 10:48:40 -0.257102 0.002316 BFGS: 44 10:48:40 -0.257103 0.003034 BFGS: 45 10:48:40 -0.257105 0.003360 BFGS: 46 10:48:40 -0.257107 0.002577 BFGS: 47 10:48:41 -0.257108 0.000969 BFGS: 48 10:48:41 -0.257108 0.000101 BFGS: 49 10:48:41 -0.257108 0.000004 BFGS: 50 10:48:41 -0.257108 0.000002 BFGS: 51 10:48:41 -0.257108 0.000000 BFGS: 52 10:48:41 -0.257108 0.000000 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 10:48:49 -0.005657 0.010701 BFGS: 1 10:48:49 -0.005661 0.010710 BFGS: 2 10:48:49 -0.007426 0.013884 BFGS: 3 10:48:49 -0.009695 0.017876 BFGS: 4 10:48:49 -0.012593 0.022832 BFGS: 5 10:48:49 -0.016259 0.028877 BFGS: 6 10:48:49 -0.020843 0.036088 BFGS: 7 10:48:49 -0.026493 0.044422 BFGS: 8 10:48:49 -0.033329 0.053615 BFGS: 9 10:48:50 -0.041399 0.063012 BFGS: 10 10:48:50 -0.050596 0.071291 BFGS: 11 10:48:50 -0.060536 0.076046 BFGS: 12 10:48:50 -0.070353 0.073122 BFGS: 13 10:48:50 -0.078376 0.055631 BFGS: 14 10:48:50 -0.081646 0.012599 BFGS: 15 10:48:50 -0.081665 0.017583 BFGS: 16 10:48:50 -0.081673 0.017050 BFGS: 17 10:48:50 -0.081730 0.015801 BFGS: 18 10:48:50 -0.081911 0.027674 BFGS: 19 10:48:50 -0.082890 0.088396 BFGS: 20 10:48:51 -0.097335 0.526840 BFGS: 21 10:48:51 -0.155177 1.048783 BFGS: 22 10:48:51 -0.195339 0.432432 BFGS: 23 10:48:51 -0.213656 0.374137 BFGS: 24 10:48:51 -0.233604 0.312839 BFGS: 25 10:48:51 -0.248643 0.199557 BFGS: 26 10:48:51 -0.255143 0.016615 BFGS: 27 10:48:51 -0.255169 0.009370 BFGS: 28 10:48:51 -0.255176 0.008795 BFGS: 29 10:48:51 -0.255324 0.020541 BFGS: 30 10:48:51 -0.255550 0.036782 BFGS: 31 10:48:52 -0.255943 0.052800 BFGS: 32 10:48:52 -0.256345 0.051860 BFGS: 33 10:48:52 -0.256878 0.030257 BFGS: 34 10:48:52 -0.257087 0.004034 BFGS: 35 10:48:52 -0.257107 0.001448 BFGS: 36 10:48:52 -0.257108 0.000103 BFGS: 37 10:48:52 -0.257108 0.000003 BFGS: 38 10:48:52 -0.257108 0.000000 BFGS: 39 10:48:52 -0.257108 0.000000 BFGS: 40 10:48:52 -0.257108 0.000000 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 10:49:00 -0.003356 0.028357 BFGS: 1 10:49:00 -0.003389 0.027637 BFGS: 2 10:49:00 -0.004197 0.011349 BFGS: 3 10:49:00 -0.004510 0.008919 BFGS: 4 10:49:00 -0.005717 0.010987 BFGS: 5 10:49:00 -0.007576 0.014370 BFGS: 6 10:49:01 -0.009991 0.018652 BFGS: 7 10:49:01 -0.013099 0.023993 BFGS: 8 10:49:01 -0.017061 0.030522 BFGS: 9 10:49:01 -0.022045 0.038296 BFGS: 10 10:49:01 -0.028214 0.047203 BFGS: 11 10:49:01 -0.035688 0.056822 BFGS: 12 10:49:01 -0.044478 0.066176 BFGS: 13 10:49:01 -0.054381 0.073343 BFGS: 14 10:49:01 -0.064793 0.074840 BFGS: 15 10:49:01 -0.074416 0.064646 BFGS: 16 10:49:02 -0.080786 0.032747 BFGS: 17 10:49:02 -0.081097 0.026927 BFGS: 18 10:49:02 -0.081529 0.012886 BFGS: 19 10:49:02 -0.081539 0.010693 BFGS: 20 10:49:02 -0.081542 0.010236 BFGS: 21 10:49:02 -0.081558 0.009590 BFGS: 22 10:49:02 -0.081611 0.016392 BFGS: 23 10:49:02 -0.082015 0.067324 BFGS: 24 10:49:02 -0.082603 0.035617 BFGS: 25 10:49:02 -0.086180 0.149021 BFGS: 26 10:49:03 -0.111967 0.706552 BFGS: 27 10:49:03 -0.158849 0.710180 BFGS: 28 10:49:03 -0.183986 0.409297 BFGS: 29 10:49:03 -0.207353 0.393432 BFGS: 30 10:49:03 -0.228949 0.341006 BFGS: 31 10:49:03 -0.246139 0.236407 BFGS: 32 10:49:03 -0.255170 0.060524 BFGS: 33 10:49:03 -0.255555 0.015424 BFGS: 34 10:49:03 -0.255607 0.007218 BFGS: 35 10:49:04 -0.255616 0.006933 BFGS: 36 10:49:04 -0.256208 0.036028 BFGS: 37 10:49:04 -0.256536 0.044842 BFGS: 38 10:49:04 -0.256850 0.032804 BFGS: 39 10:49:04 -0.257088 0.004475 BFGS: 40 10:49:04 -0.257107 0.001681 BFGS: 41 10:49:04 -0.257108 0.000043 BFGS: 42 10:49:04 -0.257108 0.000015 BFGS: 43 10:49:04 -0.257108 0.000002 BFGS: 44 10:49:04 -0.257108 0.000000 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