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: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 15:47:51 -0.012611 0.008206 BFGS: 1 15:47:51 -0.012613 0.008205 BFGS: 2 15:47:51 -0.013504 0.007680 BFGS: 3 15:47:51 -0.014314 0.006666 BFGS: 4 15:47:51 -0.014985 0.004989 BFGS: 5 15:47:51 -0.015438 0.002421 BFGS: 6 15:47:51 -0.015566 0.001333 BFGS: 7 15:47:51 -0.015573 0.000486 BFGS: 8 15:47:51 -0.015573 0.000590 BFGS: 9 15:47:51 -0.015573 0.000597 BFGS: 10 15:47:51 -0.015573 0.000654 BFGS: 11 15:47:51 -0.015573 0.000718 BFGS: 12 15:47:51 -0.015574 0.000840 BFGS: 13 15:47:51 -0.015576 0.001026 BFGS: 14 15:47:51 -0.015581 0.001341 BFGS: 15 15:47:51 -0.015594 0.001937 BFGS: 16 15:47:51 -0.015643 0.003536 BFGS: 17 15:47:51 -0.015771 0.004741 BFGS: 18 15:47:51 -0.015990 0.005556 BFGS: 19 15:47:51 -0.016292 0.006192 BFGS: 20 15:47:51 -0.016675 0.006734 BFGS: 21 15:47:51 -0.017140 0.007218 BFGS: 22 15:47:51 -0.017688 0.007652 BFGS: 23 15:47:51 -0.018316 0.008028 BFGS: 24 15:47:51 -0.019014 0.008320 BFGS: 25 15:47:51 -0.019757 0.008484 BFGS: 26 15:47:51 -0.020503 0.008459 BFGS: 27 15:47:51 -0.021195 0.008169 BFGS: 28 15:47:51 -0.021768 0.007530 BFGS: 29 15:47:51 -0.022179 0.006474 BFGS: 30 15:47:51 -0.022433 0.004983 BFGS: 31 15:47:51 -0.022586 0.003119 BFGS: 32 15:47:51 -0.022685 0.001939 BFGS: 33 15:47:51 -0.022710 0.000534 BFGS: 34 15:47:51 -0.022712 0.000057 BFGS: 35 15:47:51 -0.022712 0.000006 BFGS: 36 15:47:51 -0.022712 0.000001 BFGS: 37 15:47:51 -0.022712 0.000000 BFGS: 38 15:47:51 -0.022712 0.000000 Minimization converged after 38 steps. Maximum force component: 4.831933107022237e-34 eV/Angstrom Maximum stress component: 3.7396570335639286e-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([[3.0106597310690386, -4.1569269399219915e-17, 1.2429324330578723e-36], [-1.5053298655345193, 2.6073078092566098, 3.074522932502516e-36], [1.4642115752538443e-36, 9.405316391925107e-36, 4.915059842667085]]) forces = [[-4.83193311e-34 3.34766146e-34 2.75064346e-70] [ 9.66386621e-35 -1.33432501e-51 3.98966799e-71]] stress = [ 3.73965703e-11 3.73965703e-11 -8.17771706e-12 5.47918774e-36 8.13448419e-37 5.77775256e-27] energy per atom = -0.011355785360641005 =============================================== ==== 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 15:47:52 -0.019537 0.009605 BFGS: 1 15:47:52 -0.019541 0.009603 BFGS: 2 15:47:52 -0.020884 0.008307 BFGS: 3 15:47:52 -0.021966 0.006057 BFGS: 4 15:47:52 -0.022616 0.002500 BFGS: 5 15:47:52 -0.022698 0.001114 BFGS: 6 15:47:52 -0.022711 0.000157 BFGS: 7 15:47:52 -0.022711 0.000122 BFGS: 8 15:47:52 -0.022711 0.000126 BFGS: 9 15:47:52 -0.022711 0.000129 BFGS: 10 15:47:52 -0.022711 0.000134 BFGS: 11 15:47:52 -0.022711 0.000141 BFGS: 12 15:47:52 -0.022711 0.000146 BFGS: 13 15:47:52 -0.022711 0.000141 BFGS: 14 15:47:52 -0.022711 0.000110 BFGS: 15 15:47:52 -0.022712 0.000051 BFGS: 16 15:47:52 -0.022712 0.000017 BFGS: 17 15:47:52 -0.022712 0.000003 BFGS: 18 15:47:52 -0.022712 0.000000 BFGS: 19 15:47:52 -0.022712 0.000000 BFGS: 20 15:47:52 -0.022712 0.000000 Minimization converged after 20 steps. Maximum force component: 7.85189128124804e-35 eV/Angstrom Maximum stress component: 2.655306967549831e-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([[3.010659724296458, -6.696510940529209e-17, -1.0592901485851358e-39], [-1.505329862148229, 2.607307803391386, 5.010137264377118e-38], [-2.959565179686413e-38, -1.1330271128715e-37, 4.915059867459644]]) forces = [[-6.64390801e-35 3.13843261e-35 6.20074325e-73] [ 7.85189128e-35 -3.13843261e-35 -6.24324572e-73]] stress = [ 2.65530697e-11 2.65530697e-11 1.86091109e-11 -9.39289325e-37 -5.42298944e-37 -8.38372793e-28] energy per atom = -0.011355785360641 =============================================== ==== 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 15:47:53 -0.016918 0.010791 BFGS: 1 15:47:53 -0.016923 0.010790 BFGS: 2 15:47:53 -0.018521 0.010527 BFGS: 3 15:47:53 -0.020034 0.009648 BFGS: 4 15:47:53 -0.021352 0.007889 BFGS: 5 15:47:53 -0.022317 0.004900 BFGS: 6 15:47:53 -0.022711 0.000210 BFGS: 7 15:47:53 -0.022711 0.000226 BFGS: 8 15:47:53 -0.022711 0.000201 BFGS: 9 15:47:53 -0.022711 0.000199 BFGS: 10 15:47:53 -0.022711 0.000163 BFGS: 11 15:47:53 -0.022711 0.000139 BFGS: 12 15:47:53 -0.022711 0.000145 BFGS: 13 15:47:53 -0.022711 0.000113 BFGS: 14 15:47:53 -0.022712 0.000048 BFGS: 15 15:47:53 -0.022712 0.000019 BFGS: 16 15:47:53 -0.022712 0.000003 BFGS: 17 15:47:53 -0.022712 0.000000 BFGS: 18 15:47:53 -0.022712 0.000000 Minimization converged after 18 steps. Maximum force component: 1.6005777717263937e-34 eV/Angstrom Maximum stress component: 3.176073637441914e-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([[3.010659599447775, 3.6599235236661675e-17, -1.839880856377666e-38], [-1.5053297997238875, 2.6073076952692533, 9.256523747549446e-39], [7.114922697042054e-38, 7.790477204185529e-38, 4.9150598009656274]]) forces = [[ 1.60057777e-34 -1.09845137e-34 -9.80555003e-73] [-1.60057777e-34 1.09845137e-34 9.80555003e-73]] stress = [-3.17607364e-10 -3.17607364e-10 -1.81908919e-10 -8.61015262e-37 -1.49132218e-36 9.76574708e-26] energy per atom = -0.011355785360640754 =============================================== ==== 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 15:47:54 -0.014747 0.010864 BFGS: 1 15:47:54 -0.014752 0.010866 BFGS: 2 15:47:54 -0.016402 0.011146 BFGS: 3 15:47:54 -0.018064 0.011015 BFGS: 4 15:47:54 -0.019662 0.010267 BFGS: 5 15:47:54 -0.021086 0.008625 BFGS: 6 15:47:54 -0.022173 0.005712 BFGS: 7 15:47:54 -0.022699 0.001019 BFGS: 8 15:47:54 -0.022711 0.000301 BFGS: 9 15:47:54 -0.022712 0.000034 BFGS: 10 15:47:54 -0.022712 0.000024 BFGS: 11 15:47:54 -0.022712 0.000024 BFGS: 12 15:47:54 -0.022712 0.000020 BFGS: 13 15:47:54 -0.022712 0.000017 BFGS: 14 15:47:54 -0.022712 0.000017 BFGS: 15 15:47:54 -0.022712 0.000013 BFGS: 16 15:47:54 -0.022712 0.000005 BFGS: 17 15:47:54 -0.022712 0.000002 BFGS: 18 15:47:54 -0.022712 0.000000 BFGS: 19 15:47:54 -0.022712 0.000000 BFGS: 20 15:47:54 -0.022712 0.000000 Minimization converged after 20 steps. Maximum force component: 3.3219540051823404e-34 eV/Angstrom Maximum stress component: 3.003634611092688e-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([[3.010659725726043, 4.498893893532741e-17, 1.0549516641504426e-39], [-1.5053298628630214, 2.6073078046294436, 3.985836916926184e-39], [-2.3795181884499313e-39, -8.058568520232319e-38, 4.9150598665606395]]) forces = [[ 3.32195401e-34 -7.32300942e-35 -1.03599723e-74] [-3.32195401e-34 2.40613167e-34 3.00104111e-73]] stress = [ 3.00363461e-11 3.00363461e-11 1.87030952e-11 3.52233497e-37 6.10086312e-37 -6.21235529e-27] energy per atom = -0.011355785360641 =============================================== 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