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 13:59:49 -0.012611 0.008206 BFGS: 1 13:59:49 -0.012613 0.008205 BFGS: 2 13:59:49 -0.013504 0.007680 BFGS: 3 13:59:49 -0.014314 0.006666 BFGS: 4 13:59:49 -0.014985 0.004989 BFGS: 5 13:59:49 -0.015438 0.002421 BFGS: 6 13:59:49 -0.015566 0.001333 BFGS: 7 13:59:49 -0.015573 0.000486 BFGS: 8 13:59:49 -0.015573 0.000590 BFGS: 9 13:59:49 -0.015573 0.000597 BFGS: 10 13:59:49 -0.015573 0.000654 BFGS: 11 13:59:49 -0.015573 0.000718 BFGS: 12 13:59:49 -0.015574 0.000840 BFGS: 13 13:59:49 -0.015576 0.001026 BFGS: 14 13:59:49 -0.015581 0.001341 BFGS: 15 13:59:49 -0.015594 0.001937 BFGS: 16 13:59:49 -0.015643 0.003536 BFGS: 17 13:59:49 -0.015771 0.004741 BFGS: 18 13:59:49 -0.015990 0.005556 BFGS: 19 13:59:49 -0.016292 0.006192 BFGS: 20 13:59:49 -0.016675 0.006734 BFGS: 21 13:59:49 -0.017140 0.007218 BFGS: 22 13:59:49 -0.017688 0.007652 BFGS: 23 13:59:49 -0.018316 0.008028 BFGS: 24 13:59:49 -0.019014 0.008320 BFGS: 25 13:59:49 -0.019757 0.008484 BFGS: 26 13:59:49 -0.020503 0.008459 BFGS: 27 13:59:49 -0.021195 0.008169 BFGS: 28 13:59:49 -0.021768 0.007530 BFGS: 29 13:59:49 -0.022179 0.006474 BFGS: 30 13:59:49 -0.022433 0.004983 BFGS: 31 13:59:49 -0.022586 0.003119 BFGS: 32 13:59:49 -0.022685 0.001939 BFGS: 33 13:59:49 -0.022710 0.000534 BFGS: 34 13:59:49 -0.022712 0.000057 BFGS: 35 13:59:49 -0.022712 0.000006 BFGS: 36 13:59:49 -0.022712 0.000001 BFGS: 37 13:59:49 -0.022712 0.000000 BFGS: 38 13:59:49 -0.022712 0.000000 Minimization converged after 38 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.739657220684758e-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([[3.0106597310690364, 1.557519979461641e-16, 4.477714048428131e-36], [-1.5053298655345182, 2.607307809256612, 1.1578450839359783e-35], [3.950149340406247e-36, 2.9892103900103944e-35, 4.915059842667085]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 3.73965722e-11 3.73965722e-11 -8.17771594e-12 -6.26192885e-37 -7.45135852e-47 -4.44300545e-27] energy per atom = -0.011355785360641007 =============================================== ==== 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 13:59:50 -0.019537 0.009605 BFGS: 1 13:59:50 -0.019541 0.009603 BFGS: 2 13:59:50 -0.020884 0.008307 BFGS: 3 13:59:50 -0.021966 0.006057 BFGS: 4 13:59:50 -0.022616 0.002500 BFGS: 5 13:59:50 -0.022698 0.001114 BFGS: 6 13:59:50 -0.022711 0.000157 BFGS: 7 13:59:50 -0.022711 0.000122 BFGS: 8 13:59:50 -0.022711 0.000126 BFGS: 9 13:59:50 -0.022711 0.000129 BFGS: 10 13:59:50 -0.022711 0.000134 BFGS: 11 13:59:50 -0.022711 0.000141 BFGS: 12 13:59:50 -0.022711 0.000146 BFGS: 13 13:59:50 -0.022711 0.000141 BFGS: 14 13:59:50 -0.022711 0.000110 BFGS: 15 13:59:50 -0.022712 0.000051 BFGS: 16 13:59:50 -0.022712 0.000017 BFGS: 17 13:59:50 -0.022712 0.000003 BFGS: 18 13:59:50 -0.022712 0.000000 BFGS: 19 13:59:50 -0.022712 0.000000 BFGS: 20 13:59:50 -0.022712 0.000000 Minimization converged after 20 steps. Maximum force component: 1.5776768295327478e-34 eV/Angstrom Maximum stress component: 2.655307082071452e-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([[3.0106597242964575, -7.183107588723205e-17, -6.918830575985826e-39], [-1.5053298621482287, 2.6073078033913877, 2.910433741404191e-39], [-1.0646838902567353e-38, -9.184812462522982e-38, 4.915059867459644]]) forces = [[-3.01995819e-35 1.04614420e-35 -1.57767683e-34] [ 3.01995819e-35 -1.04614420e-35 1.57767683e-34]] stress = [ 2.65530708e-11 2.65530708e-11 1.86091112e-11 -9.39289325e-36 -3.25379367e-36 2.34376310e-27] 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 13:59:51 -0.016918 0.010791 BFGS: 1 13:59:51 -0.016923 0.010790 BFGS: 2 13:59:51 -0.018521 0.010527 BFGS: 3 13:59:51 -0.020034 0.009648 BFGS: 4 13:59:51 -0.021352 0.007889 BFGS: 5 13:59:51 -0.022317 0.004900 BFGS: 6 13:59:51 -0.022711 0.000210 BFGS: 7 13:59:51 -0.022711 0.000226 BFGS: 8 13:59:51 -0.022711 0.000201 BFGS: 9 13:59:51 -0.022711 0.000199 BFGS: 10 13:59:51 -0.022711 0.000163 BFGS: 11 13:59:51 -0.022711 0.000139 BFGS: 12 13:59:51 -0.022711 0.000145 BFGS: 13 13:59:51 -0.022711 0.000113 BFGS: 14 13:59:51 -0.022712 0.000048 BFGS: 15 13:59:51 -0.022712 0.000019 BFGS: 16 13:59:51 -0.022712 0.000003 BFGS: 17 13:59:51 -0.022712 0.000000 BFGS: 18 13:59:51 -0.022712 0.000000 Minimization converged after 18 steps. Maximum force component: 2.1743698031000035e-34 eV/Angstrom Maximum stress component: 3.176073732193803e-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([[3.0106595994477705, 3.6545797976837096e-17, 9.632187192189079e-40], [-1.5053297997238853, 2.6073076952692515, 2.6877806526354652e-39], [-1.238207437908336e-38, 3.062432588967263e-38, 4.9150598009656274]]) forces = [[-1.20798322e-34 -4.18457664e-35 1.57767681e-34] [-2.17436980e-34 1.25537299e-34 -1.57767681e-34]] stress = [-3.17607373e-10 -3.17607373e-10 -1.81908922e-10 -7.51431501e-36 -5.74545624e-48 -2.22562533e-25] 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 13:59:52 -0.014747 0.010864 BFGS: 1 13:59:52 -0.014752 0.010866 BFGS: 2 13:59:52 -0.016402 0.011146 BFGS: 3 13:59:52 -0.018064 0.011015 BFGS: 4 13:59:52 -0.019662 0.010267 BFGS: 5 13:59:52 -0.021086 0.008625 BFGS: 6 13:59:52 -0.022173 0.005712 BFGS: 7 13:59:52 -0.022699 0.001019 BFGS: 8 13:59:52 -0.022711 0.000301 BFGS: 9 13:59:52 -0.022712 0.000034 BFGS: 10 13:59:52 -0.022712 0.000024 BFGS: 11 13:59:52 -0.022712 0.000024 BFGS: 12 13:59:52 -0.022712 0.000020 BFGS: 13 13:59:52 -0.022712 0.000017 BFGS: 14 13:59:52 -0.022712 0.000017 BFGS: 15 13:59:52 -0.022712 0.000013 BFGS: 16 13:59:52 -0.022712 0.000005 BFGS: 17 13:59:52 -0.022712 0.000002 BFGS: 18 13:59:52 -0.022712 0.000000 BFGS: 19 13:59:52 -0.022712 0.000000 BFGS: 20 13:59:52 -0.022712 0.000000 Minimization converged after 20 steps. Maximum force component: 1.932773239378815e-34 eV/Angstrom Maximum stress component: 3.003634001029829e-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([[3.0106597257260415, 4.2684121256040913e-17, -3.253078332062418e-39], [-1.5053298628630207, 2.6073078046294413, 8.810336572155123e-39], [5.362570517680436e-38, 6.732823098562616e-37, 4.915059866560639]]) forces = [[-1.93277324e-34 1.67383073e-34 6.70023050e-73] [ 1.93277324e-34 -1.67383073e-34 -6.70023050e-73]] stress = [3.00363400e-11 3.00363400e-11 1.87030923e-11 3.63506157e-48 2.39487047e-48 5.30281435e-27] energy per atom = -0.011355785360641002 =============================================== 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