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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 14:58:00 -0.012611 0.0082 BFGS: 1 14:58:00 -0.012613 0.0082 BFGS: 2 14:58:00 -0.013504 0.0077 BFGS: 3 14:58:00 -0.014314 0.0067 BFGS: 4 14:58:00 -0.014985 0.0050 BFGS: 5 14:58:00 -0.015438 0.0024 BFGS: 6 14:58:00 -0.015566 0.0013 BFGS: 7 14:58:00 -0.015573 0.0005 BFGS: 8 14:58:00 -0.015573 0.0006 BFGS: 9 14:58:00 -0.015573 0.0006 BFGS: 10 14:58:00 -0.015573 0.0007 BFGS: 11 14:58:00 -0.015573 0.0007 BFGS: 12 14:58:00 -0.015574 0.0008 BFGS: 13 14:58:00 -0.015576 0.0010 BFGS: 14 14:58:00 -0.015581 0.0013 BFGS: 15 14:58:00 -0.015594 0.0019 BFGS: 16 14:58:00 -0.015643 0.0035 BFGS: 17 14:58:00 -0.015771 0.0047 BFGS: 18 14:58:00 -0.015990 0.0056 BFGS: 19 14:58:00 -0.016292 0.0062 BFGS: 20 14:58:00 -0.016675 0.0067 BFGS: 21 14:58:00 -0.017140 0.0072 BFGS: 22 14:58:00 -0.017688 0.0077 BFGS: 23 14:58:00 -0.018316 0.0080 BFGS: 24 14:58:00 -0.019014 0.0083 BFGS: 25 14:58:00 -0.019757 0.0085 BFGS: 26 14:58:00 -0.020503 0.0085 BFGS: 27 14:58:00 -0.021195 0.0082 BFGS: 28 14:58:00 -0.021768 0.0075 BFGS: 29 14:58:00 -0.022179 0.0065 BFGS: 30 14:58:00 -0.022433 0.0050 BFGS: 31 14:58:00 -0.022586 0.0031 BFGS: 32 14:58:00 -0.022685 0.0019 BFGS: 33 14:58:00 -0.022710 0.0005 BFGS: 34 14:58:01 -0.022712 0.0001 BFGS: 35 14:58:01 -0.022712 0.0000 BFGS: 36 14:58:01 -0.022712 0.0000 BFGS: 37 14:58:01 -0.022712 0.0000 BFGS: 38 14:58:01 -0.022712 0.0000 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 14:58:01 -0.019537 0.0096 BFGS: 1 14:58:01 -0.019541 0.0096 BFGS: 2 14:58:01 -0.020884 0.0083 BFGS: 3 14:58:01 -0.021966 0.0061 BFGS: 4 14:58:01 -0.022616 0.0025 BFGS: 5 14:58:01 -0.022698 0.0011 BFGS: 6 14:58:01 -0.022711 0.0002 BFGS: 7 14:58:01 -0.022711 0.0001 BFGS: 8 14:58:01 -0.022711 0.0001 BFGS: 9 14:58:01 -0.022711 0.0001 BFGS: 10 14:58:01 -0.022711 0.0001 BFGS: 11 14:58:01 -0.022711 0.0001 BFGS: 12 14:58:01 -0.022711 0.0001 BFGS: 13 14:58:01 -0.022711 0.0001 BFGS: 14 14:58:01 -0.022711 0.0001 BFGS: 15 14:58:02 -0.022712 0.0001 BFGS: 16 14:58:02 -0.022712 0.0000 BFGS: 17 14:58:02 -0.022712 0.0000 BFGS: 18 14:58:02 -0.022712 0.0000 BFGS: 19 14:58:02 -0.022712 0.0000 BFGS: 20 14:58:02 -0.022712 0.0000 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 14:58:02 -0.016918 0.0108 BFGS: 1 14:58:02 -0.016923 0.0108 BFGS: 2 14:58:02 -0.018521 0.0105 BFGS: 3 14:58:02 -0.020034 0.0096 BFGS: 4 14:58:02 -0.021352 0.0079 BFGS: 5 14:58:02 -0.022317 0.0049 BFGS: 6 14:58:02 -0.022711 0.0002 BFGS: 7 14:58:02 -0.022711 0.0002 BFGS: 8 14:58:02 -0.022711 0.0002 BFGS: 9 14:58:02 -0.022711 0.0002 BFGS: 10 14:58:02 -0.022711 0.0002 BFGS: 11 14:58:02 -0.022711 0.0001 BFGS: 12 14:58:02 -0.022711 0.0001 BFGS: 13 14:58:02 -0.022711 0.0001 BFGS: 14 14:58:02 -0.022712 0.0000 BFGS: 15 14:58:02 -0.022712 0.0000 BFGS: 16 14:58:03 -0.022712 0.0000 BFGS: 17 14:58:03 -0.022712 0.0000 BFGS: 18 14:58:03 -0.022712 0.0000 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 14:58:03 -0.014747 0.0109 BFGS: 1 14:58:03 -0.014752 0.0109 BFGS: 2 14:58:03 -0.016402 0.0111 BFGS: 3 14:58:03 -0.018064 0.0110 BFGS: 4 14:58:03 -0.019662 0.0103 BFGS: 5 14:58:03 -0.021086 0.0086 BFGS: 6 14:58:03 -0.022173 0.0057 BFGS: 7 14:58:03 -0.022699 0.0010 BFGS: 8 14:58:03 -0.022711 0.0003 BFGS: 9 14:58:03 -0.022712 0.0000 BFGS: 10 14:58:03 -0.022712 0.0000 BFGS: 11 14:58:04 -0.022712 0.0000 BFGS: 12 14:58:04 -0.022712 0.0000 BFGS: 13 14:58:04 -0.022712 0.0000 BFGS: 14 14:58:04 -0.022712 0.0000 BFGS: 15 14:58:04 -0.022712 0.0000 BFGS: 16 14:58:04 -0.022712 0.0000 BFGS: 17 14:58:04 -0.022712 0.0000 BFGS: 18 14:58:04 -0.022712 0.0000 BFGS: 19 14:58:04 -0.022712 0.0000 BFGS: 20 14:58:04 -0.022712 0.0000 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