!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 Supported species : C F H random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -100.38597098477804 2^p V(r_1,...,r_N) = -100.38597098476816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.57145820e+00 4.61464795e+00 4.97773703e+00 | -3.57145820e+00 4.61464795e+00 4.97773703e+00 1 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 | 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 2 6.38735373e-01 -5.37800128e+00 6.22624169e+00 | 6.38735373e-01 -5.37800128e+00 6.22624169e+00 3 -5.80693790e+00 3.57160444e+00 -6.25228127e+00 | -5.80693790e+00 3.57160444e+00 -6.25228127e+00 4 -3.57145820e+00 4.61464795e+00 4.97773703e+00 | -3.57145820e+00 4.61464795e+00 4.97773703e+00 5 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 | 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 6 6.38735373e-01 -5.37800128e+00 6.22624169e+00 | 6.38735373e-01 -5.37800128e+00 6.22624169e+00 7 -5.80693790e+00 3.57160444e+00 -6.25228127e+00 | -5.80693790e+00 3.57160444e+00 -6.25228127e+00 8 -3.57145820e+00 4.61464795e+00 4.97773703e+00 | -3.57145820e+00 4.61464795e+00 4.97773703e+00 9 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 | 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 10 6.38735373e-01 -5.37800128e+00 6.22624169e+00 | 6.38735373e-01 -5.37800128e+00 6.22624169e+00 11 -5.80693790e+00 3.57160444e+00 -6.25228127e+00 | -5.80693790e+00 3.57160444e+00 -6.25228127e+00 12 -3.57145820e+00 4.61464795e+00 4.97773703e+00 | -3.57145820e+00 4.61464795e+00 4.97773703e+00 13 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 | 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 14 6.38735373e-01 -5.37800128e+00 6.22624169e+00 | 6.38735373e-01 -5.37800128e+00 6.22624169e+00 15 -5.80693790e+00 3.57160444e+00 -6.25228127e+00 | -5.80693790e+00 3.57160444e+00 -6.25228127e+00 16 -3.57145820e+00 4.61464795e+00 4.97773703e+00 | -3.57145820e+00 4.61464795e+00 4.97773703e+00 17 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 | 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 18 6.38735373e-01 -5.37800128e+00 6.22624169e+00 | 6.38735373e-01 -5.37800128e+00 6.22624169e+00 19 -5.80693790e+00 3.57160444e+00 -6.25228127e+00 | -5.80693790e+00 3.57160444e+00 -6.25228127e+00 20 -3.57145820e+00 4.61464795e+00 4.97773703e+00 | -3.57145820e+00 4.61464795e+00 4.97773703e+00 21 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 | 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 22 6.38735373e-01 -5.37800128e+00 6.22624169e+00 | 6.38735373e-01 -5.37800128e+00 6.22624169e+00 23 -5.80693790e+00 3.57160444e+00 -6.25228127e+00 | -5.80693790e+00 3.57160444e+00 -6.25228127e+00 24 -3.57145820e+00 4.61464795e+00 4.97773703e+00 | -3.57145820e+00 4.61464795e+00 4.97773703e+00 25 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 | 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 26 6.38735373e-01 -5.37800128e+00 6.22624169e+00 | 6.38735373e-01 -5.37800128e+00 6.22624169e+00 27 -5.80693790e+00 3.57160444e+00 -6.25228127e+00 | -5.80693790e+00 3.57160444e+00 -6.25228127e+00 28 -3.57145820e+00 4.61464795e+00 4.97773703e+00 | -3.57145820e+00 4.61464795e+00 4.97773703e+00 29 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 | 8.73966072e+00 -2.80825111e+00 -4.95169745e+00 30 6.38735373e-01 -5.37800128e+00 6.22624169e+00 | 6.38735373e-01 -5.37800128e+00 6.22624169e+00 31 -5.80693790e+00 3.57160444e+00 -6.25228127e+00 | -5.80693790e+00 3.57160444e+00 -6.25228127e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -31.750365819169385 2^p V(r_1,...,r_N) = -31.750365819169577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.77675338e+00 5.59816609e+00 3.08479434e+00 | -1.77675338e+00 5.59816609e+00 3.08479434e+00 1 -4.30604060e+00 -9.53789816e+00 5.72646621e+00 | -4.30604060e+00 -9.53789816e+00 5.72646621e+00 2 4.02436096e+00 -1.90592709e+00 -5.23734983e+00 | 4.02436096e+00 -1.90592709e+00 -5.23734983e+00 3 2.05843301e+00 5.84565916e+00 -3.57391072e+00 | 2.05843301e+00 5.84565916e+00 -3.57391072e+00 4 -1.77675338e+00 5.59816609e+00 3.08479434e+00 | -1.77675338e+00 5.59816609e+00 3.08479434e+00 5 -4.30604060e+00 -9.53789816e+00 5.72646621e+00 | -4.30604060e+00 -9.53789816e+00 5.72646621e+00 6 4.02436096e+00 -1.90592709e+00 -5.23734983e+00 | 4.02436096e+00 -1.90592709e+00 -5.23734983e+00 7 2.05843301e+00 5.84565916e+00 -3.57391072e+00 | 2.05843301e+00 5.84565916e+00 -3.57391072e+00 8 -1.77675338e+00 5.59816609e+00 3.08479434e+00 | -1.77675338e+00 5.59816609e+00 3.08479434e+00 9 -4.30604060e+00 -9.53789816e+00 5.72646621e+00 | -4.30604060e+00 -9.53789816e+00 5.72646621e+00 10 4.02436096e+00 -1.90592709e+00 -5.23734983e+00 | 4.02436096e+00 -1.90592709e+00 -5.23734983e+00 11 2.05843301e+00 5.84565916e+00 -3.57391072e+00 | 2.05843301e+00 5.84565916e+00 -3.57391072e+00 12 -1.77675338e+00 5.59816609e+00 3.08479434e+00 | -1.77675338e+00 5.59816609e+00 3.08479434e+00 13 -4.30604060e+00 -9.53789816e+00 5.72646621e+00 | -4.30604060e+00 -9.53789816e+00 5.72646621e+00 14 4.02436096e+00 -1.90592709e+00 -5.23734983e+00 | 4.02436096e+00 -1.90592709e+00 -5.23734983e+00 15 2.05843301e+00 5.84565916e+00 -3.57391072e+00 | 2.05843301e+00 5.84565916e+00 -3.57391072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -40.747803304258994 2^p V(r_1,...,r_N) = -40.747803304258674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.30395973e+00 6.62015570e+00 -2.91865937e+00 | 7.30395973e+00 6.62015570e+00 -2.91865937e+00 1 -6.03469462e+00 -7.73575609e+00 -4.24795613e+00 | -6.03469462e+00 -7.73575609e+00 -4.24795613e+00 2 -8.55133736e+00 7.36381943e+00 3.25445289e+00 | -8.55133736e+00 7.36381943e+00 3.25445289e+00 3 7.28207226e+00 -6.24821903e+00 3.91216260e+00 | 7.28207226e+00 -6.24821903e+00 3.91216260e+00 4 7.30395973e+00 6.62015570e+00 -2.91865937e+00 | 7.30395973e+00 6.62015570e+00 -2.91865937e+00 5 -6.03469462e+00 -7.73575609e+00 -4.24795613e+00 | -6.03469462e+00 -7.73575609e+00 -4.24795613e+00 6 -8.55133736e+00 7.36381943e+00 3.25445289e+00 | -8.55133736e+00 7.36381943e+00 3.25445289e+00 7 7.28207226e+00 -6.24821903e+00 3.91216260e+00 | 7.28207226e+00 -6.24821903e+00 3.91216260e+00 8 7.30395973e+00 6.62015570e+00 -2.91865937e+00 | 7.30395973e+00 6.62015570e+00 -2.91865937e+00 9 -6.03469462e+00 -7.73575609e+00 -4.24795613e+00 | -6.03469462e+00 -7.73575609e+00 -4.24795613e+00 10 -8.55133736e+00 7.36381943e+00 3.25445289e+00 | -8.55133736e+00 7.36381943e+00 3.25445289e+00 11 7.28207226e+00 -6.24821903e+00 3.91216260e+00 | 7.28207226e+00 -6.24821903e+00 3.91216260e+00 12 7.30395973e+00 6.62015570e+00 -2.91865937e+00 | 7.30395973e+00 6.62015570e+00 -2.91865937e+00 13 -6.03469462e+00 -7.73575609e+00 -4.24795613e+00 | -6.03469462e+00 -7.73575609e+00 -4.24795613e+00 14 -8.55133736e+00 7.36381943e+00 3.25445289e+00 | -8.55133736e+00 7.36381943e+00 3.25445289e+00 15 7.28207226e+00 -6.24821903e+00 3.91216260e+00 | 7.28207226e+00 -6.24821903e+00 3.91216260e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.806859647152569 2^p V(r_1,...,r_N) = -8.806859647152583 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.11661369e+00 6.01117214e+00 3.44910248e+00 | -4.11661369e+00 6.01117214e+00 3.44910248e+00 1 3.80304180e+00 -3.61607238e+00 3.02469729e+00 | 3.80304180e+00 -3.61607238e+00 3.02469729e+00 2 8.14433952e-01 2.09837738e+00 -2.21795360e+00 | 8.14433952e-01 2.09837738e+00 -2.21795360e+00 3 -5.00862055e-01 -4.49347714e+00 -4.25584617e+00 | -5.00862055e-01 -4.49347714e+00 -4.25584617e+00 4 -4.11661369e+00 6.01117214e+00 3.44910248e+00 | -4.11661369e+00 6.01117214e+00 3.44910248e+00 5 3.80304180e+00 -3.61607238e+00 3.02469729e+00 | 3.80304180e+00 -3.61607238e+00 3.02469729e+00 6 8.14433952e-01 2.09837738e+00 -2.21795360e+00 | 8.14433952e-01 2.09837738e+00 -2.21795360e+00 7 -5.00862055e-01 -4.49347714e+00 -4.25584617e+00 | -5.00862055e-01 -4.49347714e+00 -4.25584617e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -45.24845124406084 2^p V(r_1,...,r_N) = -45.24845124406025 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.42762498e+00 9.32750902e-01 3.82235083e+00 | 6.42762498e+00 9.32750902e-01 3.82235083e+00 1 -7.78982269e+00 5.15053710e+00 -3.54723891e+00 | -7.78982269e+00 5.15053710e+00 -3.54723891e+00 2 -6.54290055e+00 -7.72748074e+00 7.00526412e+00 | -6.54290055e+00 -7.72748074e+00 7.00526412e+00 3 7.90509826e+00 1.64419274e+00 -7.28037605e+00 | 7.90509826e+00 1.64419274e+00 -7.28037605e+00 4 6.42762498e+00 9.32750902e-01 3.82235083e+00 | 6.42762498e+00 9.32750902e-01 3.82235083e+00 5 -7.78982269e+00 5.15053710e+00 -3.54723891e+00 | -7.78982269e+00 5.15053710e+00 -3.54723891e+00 6 -6.54290055e+00 -7.72748074e+00 7.00526412e+00 | -6.54290055e+00 -7.72748074e+00 7.00526412e+00 7 7.90509826e+00 1.64419274e+00 -7.28037605e+00 | 7.90509826e+00 1.64419274e+00 -7.28037605e+00 8 6.42762498e+00 9.32750902e-01 3.82235083e+00 | 6.42762498e+00 9.32750902e-01 3.82235083e+00 9 -7.78982269e+00 5.15053710e+00 -3.54723891e+00 | -7.78982269e+00 5.15053710e+00 -3.54723891e+00 10 -6.54290055e+00 -7.72748074e+00 7.00526412e+00 | -6.54290055e+00 -7.72748074e+00 7.00526412e+00 11 7.90509826e+00 1.64419274e+00 -7.28037605e+00 | 7.90509826e+00 1.64419274e+00 -7.28037605e+00 12 6.42762498e+00 9.32750902e-01 3.82235083e+00 | 6.42762498e+00 9.32750902e-01 3.82235083e+00 13 -7.78982269e+00 5.15053710e+00 -3.54723891e+00 | -7.78982269e+00 5.15053710e+00 -3.54723891e+00 14 -6.54290055e+00 -7.72748074e+00 7.00526412e+00 | -6.54290055e+00 -7.72748074e+00 7.00526412e+00 15 7.90509826e+00 1.64419274e+00 -7.28037605e+00 | 7.90509826e+00 1.64419274e+00 -7.28037605e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.570722421845414 2^p V(r_1,...,r_N) = -21.570722421845325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.54731861e+00 5.01964087e+00 7.24500446e+00 | 7.54731861e+00 5.01964087e+00 7.24500446e+00 1 -6.41091628e+00 2.22028959e+00 5.95268618e+00 | -6.41091628e+00 2.22028959e+00 5.95268618e+00 2 -8.29712433e+00 -4.74523872e+00 -6.32230661e+00 | -8.29712433e+00 -4.74523872e+00 -6.32230661e+00 3 7.16072200e+00 -2.49469174e+00 -6.87538402e+00 | 7.16072200e+00 -2.49469174e+00 -6.87538402e+00 4 7.54731861e+00 5.01964087e+00 7.24500446e+00 | 7.54731861e+00 5.01964087e+00 7.24500446e+00 5 -6.41091628e+00 2.22028959e+00 5.95268618e+00 | -6.41091628e+00 2.22028959e+00 5.95268618e+00 6 -8.29712433e+00 -4.74523872e+00 -6.32230661e+00 | -8.29712433e+00 -4.74523872e+00 -6.32230661e+00 7 7.16072200e+00 -2.49469174e+00 -6.87538402e+00 | 7.16072200e+00 -2.49469174e+00 -6.87538402e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.928007220699426 2^p V(r_1,...,r_N) = -14.928007220699415 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.21077964e+00 6.71418722e+00 -5.72144152e+00 | 7.21077964e+00 6.71418722e+00 -5.72144152e+00 1 -7.44991613e+00 -5.87732645e+00 5.76846144e+00 | -7.44991613e+00 -5.87732645e+00 5.76846144e+00 2 -3.00235270e+00 2.30915747e+00 -1.06876165e+00 | -3.00235270e+00 2.30915747e+00 -1.06876165e+00 3 3.24148919e+00 -3.14601824e+00 1.02174172e+00 | 3.24148919e+00 -3.14601824e+00 1.02174172e+00 4 7.21077964e+00 6.71418722e+00 -5.72144152e+00 | 7.21077964e+00 6.71418722e+00 -5.72144152e+00 5 -7.44991613e+00 -5.87732645e+00 5.76846144e+00 | -7.44991613e+00 -5.87732645e+00 5.76846144e+00 6 -3.00235270e+00 2.30915747e+00 -1.06876165e+00 | -3.00235270e+00 2.30915747e+00 -1.06876165e+00 7 3.24148919e+00 -3.14601824e+00 1.02174172e+00 | 3.24148919e+00 -3.14601824e+00 1.02174172e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTT (Configuration in file "config-F-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.53488746636332 2^p V(r_1,...,r_N) = 78.53488746636323 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.14032777e+00 4.24731345e+00 1.53216144e+01 | -5.14032777e+00 4.24731345e+00 1.53216144e+01 1 8.76385880e-01 3.77011512e+00 -7.66961728e+00 | 8.76385880e-01 3.77011512e+00 -7.66961728e+00 2 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 | 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 3 -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 | -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 4 -5.14032777e+00 4.24731345e+00 1.53216144e+01 | -5.14032777e+00 4.24731345e+00 1.53216144e+01 5 8.76385880e-01 3.77011512e+00 -7.66961728e+00 | 8.76385880e-01 3.77011512e+00 -7.66961728e+00 6 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 | 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 7 -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 | -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 8 -5.14032777e+00 4.24731345e+00 1.53216144e+01 | -5.14032777e+00 4.24731345e+00 1.53216144e+01 9 8.76385880e-01 3.77011512e+00 -7.66961728e+00 | 8.76385880e-01 3.77011512e+00 -7.66961728e+00 10 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 | 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 11 -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 | -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 12 -5.14032777e+00 4.24731345e+00 1.53216144e+01 | -5.14032777e+00 4.24731345e+00 1.53216144e+01 13 8.76385880e-01 3.77011512e+00 -7.66961728e+00 | 8.76385880e-01 3.77011512e+00 -7.66961728e+00 14 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 | 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 15 -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 | -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 16 -5.14032777e+00 4.24731345e+00 1.53216144e+01 | -5.14032777e+00 4.24731345e+00 1.53216144e+01 17 8.76385880e-01 3.77011512e+00 -7.66961728e+00 | 8.76385880e-01 3.77011512e+00 -7.66961728e+00 18 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 | 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 19 -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 | -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 20 -5.14032777e+00 4.24731345e+00 1.53216144e+01 | -5.14032777e+00 4.24731345e+00 1.53216144e+01 21 8.76385880e-01 3.77011512e+00 -7.66961728e+00 | 8.76385880e-01 3.77011512e+00 -7.66961728e+00 22 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 | 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 23 -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 | -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 24 -5.14032777e+00 4.24731345e+00 1.53216144e+01 | -5.14032777e+00 4.24731345e+00 1.53216144e+01 25 8.76385880e-01 3.77011512e+00 -7.66961728e+00 | 8.76385880e-01 3.77011512e+00 -7.66961728e+00 26 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 | 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 27 -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 | -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 28 -5.14032777e+00 4.24731345e+00 1.53216144e+01 | -5.14032777e+00 4.24731345e+00 1.53216144e+01 29 8.76385880e-01 3.77011512e+00 -7.66961728e+00 | 8.76385880e-01 3.77011512e+00 -7.66961728e+00 30 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 | 6.18679839e+00 -2.04250243e+00 -1.17583141e+00 31 -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 | -1.92285650e+00 -5.97492614e+00 -6.47616570e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTF (Configuration in file "config-F-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23.273923620905162 2^p V(r_1,...,r_N) = 23.27392362090502 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.30024295e+00 -1.15094156e+01 5.06715862e+00 | 1.30024295e+00 -1.15094156e+01 5.06715862e+00 1 -3.63147761e+00 8.82633670e+00 2.77078313e+00 | -3.63147761e+00 8.82633670e+00 2.77078313e+00 2 3.75000168e+00 -6.82002648e+00 -5.05660073e+00 | 3.75000168e+00 -6.82002648e+00 -5.05660073e+00 3 -1.41876702e+00 9.50310542e+00 -2.78134102e+00 | -1.41876702e+00 9.50310542e+00 -2.78134102e+00 4 1.30024295e+00 -1.15094156e+01 5.06715862e+00 | 1.30024295e+00 -1.15094156e+01 5.06715862e+00 5 -3.63147761e+00 8.82633670e+00 2.77078313e+00 | -3.63147761e+00 8.82633670e+00 2.77078313e+00 6 3.75000168e+00 -6.82002648e+00 -5.05660073e+00 | 3.75000168e+00 -6.82002648e+00 -5.05660073e+00 7 -1.41876702e+00 9.50310542e+00 -2.78134102e+00 | -1.41876702e+00 9.50310542e+00 -2.78134102e+00 8 1.30024295e+00 -1.15094156e+01 5.06715862e+00 | 1.30024295e+00 -1.15094156e+01 5.06715862e+00 9 -3.63147761e+00 8.82633670e+00 2.77078313e+00 | -3.63147761e+00 8.82633670e+00 2.77078313e+00 10 3.75000168e+00 -6.82002648e+00 -5.05660073e+00 | 3.75000168e+00 -6.82002648e+00 -5.05660073e+00 11 -1.41876702e+00 9.50310542e+00 -2.78134102e+00 | -1.41876702e+00 9.50310542e+00 -2.78134102e+00 12 1.30024295e+00 -1.15094156e+01 5.06715862e+00 | 1.30024295e+00 -1.15094156e+01 5.06715862e+00 13 -3.63147761e+00 8.82633670e+00 2.77078313e+00 | -3.63147761e+00 8.82633670e+00 2.77078313e+00 14 3.75000168e+00 -6.82002648e+00 -5.05660073e+00 | 3.75000168e+00 -6.82002648e+00 -5.05660073e+00 15 -1.41876702e+00 9.50310542e+00 -2.78134102e+00 | -1.41876702e+00 9.50310542e+00 -2.78134102e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFT (Configuration in file "config-F-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.012029126826665 2^p V(r_1,...,r_N) = 25.012029126826572 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.83224089e+00 1.18849475e+01 -7.58707178e+00 | 6.83224089e+00 1.18849475e+01 -7.58707178e+00 1 -6.12050095e+00 -1.15678622e+01 4.26038960e+00 | -6.12050095e+00 -1.15678622e+01 4.26038960e+00 2 -9.02553972e+00 1.02245460e+01 -2.39831539e+00 | -9.02553972e+00 1.02245460e+01 -2.39831539e+00 3 8.31379978e+00 -1.05416314e+01 5.72499757e+00 | 8.31379978e+00 -1.05416314e+01 5.72499757e+00 4 6.83224089e+00 1.18849475e+01 -7.58707178e+00 | 6.83224089e+00 1.18849475e+01 -7.58707178e+00 5 -6.12050095e+00 -1.15678622e+01 4.26038960e+00 | -6.12050095e+00 -1.15678622e+01 4.26038960e+00 6 -9.02553972e+00 1.02245460e+01 -2.39831539e+00 | -9.02553972e+00 1.02245460e+01 -2.39831539e+00 7 8.31379978e+00 -1.05416314e+01 5.72499757e+00 | 8.31379978e+00 -1.05416314e+01 5.72499757e+00 8 6.83224089e+00 1.18849475e+01 -7.58707178e+00 | 6.83224089e+00 1.18849475e+01 -7.58707178e+00 9 -6.12050095e+00 -1.15678622e+01 4.26038960e+00 | -6.12050095e+00 -1.15678622e+01 4.26038960e+00 10 -9.02553972e+00 1.02245460e+01 -2.39831539e+00 | -9.02553972e+00 1.02245460e+01 -2.39831539e+00 11 8.31379978e+00 -1.05416314e+01 5.72499757e+00 | 8.31379978e+00 -1.05416314e+01 5.72499757e+00 12 6.83224089e+00 1.18849475e+01 -7.58707178e+00 | 6.83224089e+00 1.18849475e+01 -7.58707178e+00 13 -6.12050095e+00 -1.15678622e+01 4.26038960e+00 | -6.12050095e+00 -1.15678622e+01 4.26038960e+00 14 -9.02553972e+00 1.02245460e+01 -2.39831539e+00 | -9.02553972e+00 1.02245460e+01 -2.39831539e+00 15 8.31379978e+00 -1.05416314e+01 5.72499757e+00 | 8.31379978e+00 -1.05416314e+01 5.72499757e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFF (Configuration in file "config-F-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.243120962117938 2^p V(r_1,...,r_N) = 9.24312096211794 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.06138478e+00 -9.47390397e-01 1.11719428e+00 | -6.06138478e+00 -9.47390397e-01 1.11719428e+00 1 1.08811981e+00 -7.15931970e+00 3.32190622e+00 | 1.08811981e+00 -7.15931970e+00 3.32190622e+00 2 6.09996554e+00 4.90661993e+00 -8.10140181e+00 | 6.09996554e+00 4.90661993e+00 -8.10140181e+00 3 -1.12670056e+00 3.20009017e+00 3.66230131e+00 | -1.12670056e+00 3.20009017e+00 3.66230131e+00 4 -6.06138478e+00 -9.47390397e-01 1.11719428e+00 | -6.06138478e+00 -9.47390397e-01 1.11719428e+00 5 1.08811981e+00 -7.15931970e+00 3.32190622e+00 | 1.08811981e+00 -7.15931970e+00 3.32190622e+00 6 6.09996554e+00 4.90661993e+00 -8.10140181e+00 | 6.09996554e+00 4.90661993e+00 -8.10140181e+00 7 -1.12670056e+00 3.20009017e+00 3.66230131e+00 | -1.12670056e+00 3.20009017e+00 3.66230131e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTT (Configuration in file "config-F-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37.081329878624835 2^p V(r_1,...,r_N) = 37.081329878624814 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.17342775e+00 3.05469139e-01 -1.23750071e+00 | -4.17342775e+00 3.05469139e-01 -1.23750071e+00 1 4.26728893e+00 4.97963997e+00 -9.34494296e-01 | 4.26728893e+00 4.97963997e+00 -9.34494296e-01 2 3.48445835e+00 -5.94889205e+00 1.13199171e+00 | 3.48445835e+00 -5.94889205e+00 1.13199171e+00 3 -3.57831953e+00 6.63782942e-01 1.04000330e+00 | -3.57831953e+00 6.63782942e-01 1.04000330e+00 4 -4.17342775e+00 3.05469139e-01 -1.23750071e+00 | -4.17342775e+00 3.05469139e-01 -1.23750071e+00 5 4.26728893e+00 4.97963997e+00 -9.34494296e-01 | 4.26728893e+00 4.97963997e+00 -9.34494296e-01 6 3.48445835e+00 -5.94889205e+00 1.13199171e+00 | 3.48445835e+00 -5.94889205e+00 1.13199171e+00 7 -3.57831953e+00 6.63782942e-01 1.04000330e+00 | -3.57831953e+00 6.63782942e-01 1.04000330e+00 8 -4.17342775e+00 3.05469139e-01 -1.23750071e+00 | -4.17342775e+00 3.05469139e-01 -1.23750071e+00 9 4.26728893e+00 4.97963997e+00 -9.34494296e-01 | 4.26728893e+00 4.97963997e+00 -9.34494296e-01 10 3.48445835e+00 -5.94889205e+00 1.13199171e+00 | 3.48445835e+00 -5.94889205e+00 1.13199171e+00 11 -3.57831953e+00 6.63782942e-01 1.04000330e+00 | -3.57831953e+00 6.63782942e-01 1.04000330e+00 12 -4.17342775e+00 3.05469139e-01 -1.23750071e+00 | -4.17342775e+00 3.05469139e-01 -1.23750071e+00 13 4.26728893e+00 4.97963997e+00 -9.34494296e-01 | 4.26728893e+00 4.97963997e+00 -9.34494296e-01 14 3.48445835e+00 -5.94889205e+00 1.13199171e+00 | 3.48445835e+00 -5.94889205e+00 1.13199171e+00 15 -3.57831953e+00 6.63782942e-01 1.04000330e+00 | -3.57831953e+00 6.63782942e-01 1.04000330e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTF (Configuration in file "config-F-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.99692405200324 2^p V(r_1,...,r_N) = 14.996924052004365 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.56094925e-01 -6.34988800e+00 3.81101292e+00 | -9.56094925e-01 -6.34988800e+00 3.81101292e+00 1 -3.14461920e+00 -1.69431190e+00 6.02421984e+00 | -3.14461920e+00 -1.69431190e+00 6.02421984e+00 2 1.40571184e+00 1.78569976e+00 -2.72415485e+00 | 1.40571184e+00 1.78569976e+00 -2.72415485e+00 3 2.69500228e+00 6.25850014e+00 -7.11107791e+00 | 2.69500228e+00 6.25850014e+00 -7.11107791e+00 4 -9.56094925e-01 -6.34988800e+00 3.81101292e+00 | -9.56094925e-01 -6.34988800e+00 3.81101292e+00 5 -3.14461920e+00 -1.69431190e+00 6.02421984e+00 | -3.14461920e+00 -1.69431190e+00 6.02421984e+00 6 1.40571184e+00 1.78569976e+00 -2.72415485e+00 | 1.40571184e+00 1.78569976e+00 -2.72415485e+00 7 2.69500228e+00 6.25850014e+00 -7.11107791e+00 | 2.69500228e+00 6.25850014e+00 -7.11107791e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FFT (Configuration in file "config-F-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.246066585985127 2^p V(r_1,...,r_N) = 7.246066585993352 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.60073284e+00 5.08936302e+00 -1.47071081e+01 | 5.60073284e+00 5.08936302e+00 -1.47071081e+01 1 4.38310990e+00 4.04129420e+00 3.85792725e-04 | 4.38310990e+00 4.04129420e+00 3.85792725e-04 2 -1.43539791e+01 3.68329285e+00 5.81723888e+00 | -1.43539791e+01 3.68329285e+00 5.81723888e+00 3 4.37013633e+00 -1.28139501e+01 8.88948347e+00 | 4.37013633e+00 -1.28139501e+01 8.88948347e+00 4 5.60073284e+00 5.08936302e+00 -1.47071081e+01 | 5.60073284e+00 5.08936302e+00 -1.47071081e+01 5 4.38310990e+00 4.04129420e+00 3.85792725e-04 | 4.38310990e+00 4.04129420e+00 3.85792725e-04 6 -1.43539791e+01 3.68329285e+00 5.81723888e+00 | -1.43539791e+01 3.68329285e+00 5.81723888e+00 7 4.37013633e+00 -1.28139501e+01 8.88948347e+00 | 4.37013633e+00 -1.28139501e+01 8.88948347e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.0389888156191276 2^p V(r_1,...,r_N) = 2.038988815619133 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.29494935e-02 9.50245249e-02 2.14190365e-01 | 6.29494935e-02 9.50245249e-02 2.14190365e-01 1 -8.43060210e-03 7.01950341e-01 4.33850232e-01 | -8.43060210e-03 7.01950341e-01 4.33850232e-01 2 -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 | -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 3 1.75631811e-01 7.37110644e-02 -1.79916187e-02 | 1.75631811e-01 7.37110644e-02 -1.79916187e-02 4 6.29494935e-02 9.50245249e-02 2.14190365e-01 | 6.29494935e-02 9.50245249e-02 2.14190365e-01 5 -8.43060210e-03 7.01950341e-01 4.33850232e-01 | -8.43060210e-03 7.01950341e-01 4.33850232e-01 6 -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 | -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 7 1.75631811e-01 7.37110644e-02 -1.79916187e-02 | 1.75631811e-01 7.37110644e-02 -1.79916187e-02 8 6.29494935e-02 9.50245249e-02 2.14190365e-01 | 6.29494935e-02 9.50245249e-02 2.14190365e-01 9 -8.43060210e-03 7.01950341e-01 4.33850232e-01 | -8.43060210e-03 7.01950341e-01 4.33850232e-01 10 -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 | -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 11 1.75631811e-01 7.37110644e-02 -1.79916187e-02 | 1.75631811e-01 7.37110644e-02 -1.79916187e-02 12 6.29494935e-02 9.50245249e-02 2.14190365e-01 | 6.29494935e-02 9.50245249e-02 2.14190365e-01 13 -8.43060210e-03 7.01950341e-01 4.33850232e-01 | -8.43060210e-03 7.01950341e-01 4.33850232e-01 14 -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 | -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 15 1.75631811e-01 7.37110644e-02 -1.79916187e-02 | 1.75631811e-01 7.37110644e-02 -1.79916187e-02 16 6.29494935e-02 9.50245249e-02 2.14190365e-01 | 6.29494935e-02 9.50245249e-02 2.14190365e-01 17 -8.43060210e-03 7.01950341e-01 4.33850232e-01 | -8.43060210e-03 7.01950341e-01 4.33850232e-01 18 -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 | -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 19 1.75631811e-01 7.37110644e-02 -1.79916187e-02 | 1.75631811e-01 7.37110644e-02 -1.79916187e-02 20 6.29494935e-02 9.50245249e-02 2.14190365e-01 | 6.29494935e-02 9.50245249e-02 2.14190365e-01 21 -8.43060210e-03 7.01950341e-01 4.33850232e-01 | -8.43060210e-03 7.01950341e-01 4.33850232e-01 22 -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 | -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 23 1.75631811e-01 7.37110644e-02 -1.79916187e-02 | 1.75631811e-01 7.37110644e-02 -1.79916187e-02 24 6.29494935e-02 9.50245249e-02 2.14190365e-01 | 6.29494935e-02 9.50245249e-02 2.14190365e-01 25 -8.43060210e-03 7.01950341e-01 4.33850232e-01 | -8.43060210e-03 7.01950341e-01 4.33850232e-01 26 -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 | -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 27 1.75631811e-01 7.37110644e-02 -1.79916187e-02 | 1.75631811e-01 7.37110644e-02 -1.79916187e-02 28 6.29494935e-02 9.50245249e-02 2.14190365e-01 | 6.29494935e-02 9.50245249e-02 2.14190365e-01 29 -8.43060210e-03 7.01950341e-01 4.33850232e-01 | -8.43060210e-03 7.01950341e-01 4.33850232e-01 30 -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 | -2.30150702e-01 -8.70685930e-01 -6.30048978e-01 31 1.75631811e-01 7.37110644e-02 -1.79916187e-02 | 1.75631811e-01 7.37110644e-02 -1.79916187e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.9450917989600259 2^p V(r_1,...,r_N) = 0.945091798960128 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.12233461e-01 2.19829662e-01 4.78380554e-01 | -4.12233461e-01 2.19829662e-01 4.78380554e-01 1 6.64559116e-02 -8.04661239e-02 -3.97390779e-02 | 6.64559116e-02 -8.04661239e-02 -3.97390779e-02 2 7.77425268e-01 6.92979925e-01 -1.80001465e-01 | 7.77425268e-01 6.92979925e-01 -1.80001465e-01 3 -4.31647719e-01 -8.32343462e-01 -2.58640011e-01 | -4.31647719e-01 -8.32343462e-01 -2.58640011e-01 4 -4.12233461e-01 2.19829662e-01 4.78380554e-01 | -4.12233461e-01 2.19829662e-01 4.78380554e-01 5 6.64559116e-02 -8.04661239e-02 -3.97390779e-02 | 6.64559116e-02 -8.04661239e-02 -3.97390779e-02 6 7.77425268e-01 6.92979925e-01 -1.80001465e-01 | 7.77425268e-01 6.92979925e-01 -1.80001465e-01 7 -4.31647719e-01 -8.32343462e-01 -2.58640011e-01 | -4.31647719e-01 -8.32343462e-01 -2.58640011e-01 8 -4.12233461e-01 2.19829662e-01 4.78380554e-01 | -4.12233461e-01 2.19829662e-01 4.78380554e-01 9 6.64559116e-02 -8.04661239e-02 -3.97390779e-02 | 6.64559116e-02 -8.04661239e-02 -3.97390779e-02 10 7.77425268e-01 6.92979925e-01 -1.80001465e-01 | 7.77425268e-01 6.92979925e-01 -1.80001465e-01 11 -4.31647719e-01 -8.32343462e-01 -2.58640011e-01 | -4.31647719e-01 -8.32343462e-01 -2.58640011e-01 12 -4.12233461e-01 2.19829662e-01 4.78380554e-01 | -4.12233461e-01 2.19829662e-01 4.78380554e-01 13 6.64559116e-02 -8.04661239e-02 -3.97390779e-02 | 6.64559116e-02 -8.04661239e-02 -3.97390779e-02 14 7.77425268e-01 6.92979925e-01 -1.80001465e-01 | 7.77425268e-01 6.92979925e-01 -1.80001465e-01 15 -4.31647719e-01 -8.32343462e-01 -2.58640011e-01 | -4.31647719e-01 -8.32343462e-01 -2.58640011e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.8032875088415755 2^p V(r_1,...,r_N) = -0.8032875088415801 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.16489156e+00 1.60094256e+00 1.67069045e+00 | 1.16489156e+00 1.60094256e+00 1.67069045e+00 1 -1.39399597e-01 -1.38215857e+00 -1.46422989e+00 | -1.39399597e-01 -1.38215857e+00 -1.46422989e+00 2 -2.53123854e+00 2.20216309e+00 3.94178189e-02 | -2.53123854e+00 2.20216309e+00 3.94178189e-02 3 1.50574657e+00 -2.42094708e+00 -2.45878381e-01 | 1.50574657e+00 -2.42094708e+00 -2.45878381e-01 4 1.16489156e+00 1.60094256e+00 1.67069045e+00 | 1.16489156e+00 1.60094256e+00 1.67069045e+00 5 -1.39399597e-01 -1.38215857e+00 -1.46422989e+00 | -1.39399597e-01 -1.38215857e+00 -1.46422989e+00 6 -2.53123854e+00 2.20216309e+00 3.94178189e-02 | -2.53123854e+00 2.20216309e+00 3.94178189e-02 7 1.50574657e+00 -2.42094708e+00 -2.45878381e-01 | 1.50574657e+00 -2.42094708e+00 -2.45878381e-01 8 1.16489156e+00 1.60094256e+00 1.67069045e+00 | 1.16489156e+00 1.60094256e+00 1.67069045e+00 9 -1.39399597e-01 -1.38215857e+00 -1.46422989e+00 | -1.39399597e-01 -1.38215857e+00 -1.46422989e+00 10 -2.53123854e+00 2.20216309e+00 3.94178189e-02 | -2.53123854e+00 2.20216309e+00 3.94178189e-02 11 1.50574657e+00 -2.42094708e+00 -2.45878381e-01 | 1.50574657e+00 -2.42094708e+00 -2.45878381e-01 12 1.16489156e+00 1.60094256e+00 1.67069045e+00 | 1.16489156e+00 1.60094256e+00 1.67069045e+00 13 -1.39399597e-01 -1.38215857e+00 -1.46422989e+00 | -1.39399597e-01 -1.38215857e+00 -1.46422989e+00 14 -2.53123854e+00 2.20216309e+00 3.94178189e-02 | -2.53123854e+00 2.20216309e+00 3.94178189e-02 15 1.50574657e+00 -2.42094708e+00 -2.45878381e-01 | 1.50574657e+00 -2.42094708e+00 -2.45878381e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.009663886530870578 2^p V(r_1,...,r_N) = -0.009663886530869768 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.16695221e-01 6.30301939e-01 1.40326206e-01 | -4.16695221e-01 6.30301939e-01 1.40326206e-01 1 3.87091421e-01 -4.49507517e-01 1.10224187e-02 | 3.87091421e-01 -4.49507517e-01 1.10224187e-02 2 2.01617607e+00 1.62053631e+00 5.66488068e-02 | 2.01617607e+00 1.62053631e+00 5.66488068e-02 3 -1.98657227e+00 -1.80133073e+00 -2.07997432e-01 | -1.98657227e+00 -1.80133073e+00 -2.07997432e-01 4 -4.16695221e-01 6.30301939e-01 1.40326206e-01 | -4.16695221e-01 6.30301939e-01 1.40326206e-01 5 3.87091421e-01 -4.49507517e-01 1.10224187e-02 | 3.87091421e-01 -4.49507517e-01 1.10224187e-02 6 2.01617607e+00 1.62053631e+00 5.66488068e-02 | 2.01617607e+00 1.62053631e+00 5.66488068e-02 7 -1.98657227e+00 -1.80133073e+00 -2.07997432e-01 | -1.98657227e+00 -1.80133073e+00 -2.07997432e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.8097107800133514 2^p V(r_1,...,r_N) = -0.8097107800133738 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.49520838e-01 -4.10751641e-02 -6.90450740e-02 | -2.49520838e-01 -4.10751641e-02 -6.90450740e-02 1 -1.72650825e+00 1.40949330e+00 -3.68641606e+00 | -1.72650825e+00 1.40949330e+00 -3.68641606e+00 2 1.86727806e-01 -1.91842378e+00 1.72991140e+00 | 1.86727806e-01 -1.91842378e+00 1.72991140e+00 3 1.78930128e+00 5.50005639e-01 2.02554974e+00 | 1.78930128e+00 5.50005639e-01 2.02554974e+00 4 -2.49520838e-01 -4.10751641e-02 -6.90450740e-02 | -2.49520838e-01 -4.10751641e-02 -6.90450740e-02 5 -1.72650825e+00 1.40949330e+00 -3.68641606e+00 | -1.72650825e+00 1.40949330e+00 -3.68641606e+00 6 1.86727806e-01 -1.91842378e+00 1.72991140e+00 | 1.86727806e-01 -1.91842378e+00 1.72991140e+00 7 1.78930128e+00 5.50005639e-01 2.02554974e+00 | 1.78930128e+00 5.50005639e-01 2.02554974e+00 8 -2.49520838e-01 -4.10751641e-02 -6.90450740e-02 | -2.49520838e-01 -4.10751641e-02 -6.90450740e-02 9 -1.72650825e+00 1.40949330e+00 -3.68641606e+00 | -1.72650825e+00 1.40949330e+00 -3.68641606e+00 10 1.86727806e-01 -1.91842378e+00 1.72991140e+00 | 1.86727806e-01 -1.91842378e+00 1.72991140e+00 11 1.78930128e+00 5.50005639e-01 2.02554974e+00 | 1.78930128e+00 5.50005639e-01 2.02554974e+00 12 -2.49520838e-01 -4.10751641e-02 -6.90450740e-02 | -2.49520838e-01 -4.10751641e-02 -6.90450740e-02 13 -1.72650825e+00 1.40949330e+00 -3.68641606e+00 | -1.72650825e+00 1.40949330e+00 -3.68641606e+00 14 1.86727806e-01 -1.91842378e+00 1.72991140e+00 | 1.86727806e-01 -1.91842378e+00 1.72991140e+00 15 1.78930128e+00 5.50005639e-01 2.02554974e+00 | 1.78930128e+00 5.50005639e-01 2.02554974e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.13205316601453904 2^p V(r_1,...,r_N) = -0.13205316601453776 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.45364064e-01 -2.18026906e+00 2.02173588e+00 | -3.45364064e-01 -2.18026906e+00 2.02173588e+00 1 2.39240940e-01 -9.39175669e-02 -1.71869223e-01 | 2.39240940e-01 -9.39175669e-02 -1.71869223e-01 2 -6.80099665e-02 -1.21558486e-01 1.52406019e-01 | -6.80099665e-02 -1.21558486e-01 1.52406019e-01 3 1.74133090e-01 2.39574511e+00 -2.00227268e+00 | 1.74133090e-01 2.39574511e+00 -2.00227268e+00 4 -3.45364064e-01 -2.18026906e+00 2.02173588e+00 | -3.45364064e-01 -2.18026906e+00 2.02173588e+00 5 2.39240940e-01 -9.39175669e-02 -1.71869223e-01 | 2.39240940e-01 -9.39175669e-02 -1.71869223e-01 6 -6.80099665e-02 -1.21558486e-01 1.52406019e-01 | -6.80099665e-02 -1.21558486e-01 1.52406019e-01 7 1.74133090e-01 2.39574511e+00 -2.00227268e+00 | 1.74133090e-01 2.39574511e+00 -2.00227268e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.22292642666177329 2^p V(r_1,...,r_N) = 0.22292642666177315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.34239403e-01 -1.21269024e-01 6.81257061e-02 | -1.34239403e-01 -1.21269024e-01 6.81257061e-02 1 1.23018220e-01 1.17034344e-01 4.76046532e-02 | 1.23018220e-01 1.17034344e-01 4.76046532e-02 2 1.24887069e-01 -1.14474197e-01 -5.50318260e-02 | 1.24887069e-01 -1.14474197e-01 -5.50318260e-02 3 -1.13665886e-01 1.18708877e-01 -6.06985333e-02 | -1.13665886e-01 1.18708877e-01 -6.06985333e-02 4 -1.34239403e-01 -1.21269024e-01 6.81257061e-02 | -1.34239403e-01 -1.21269024e-01 6.81257061e-02 5 1.23018220e-01 1.17034344e-01 4.76046532e-02 | 1.23018220e-01 1.17034344e-01 4.76046532e-02 6 1.24887069e-01 -1.14474197e-01 -5.50318260e-02 | 1.24887069e-01 -1.14474197e-01 -5.50318260e-02 7 -1.13665886e-01 1.18708877e-01 -6.06985333e-02 | -1.13665886e-01 1.18708877e-01 -6.06985333e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = TTT (Configuration in file "config-CFH-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 241.2713070162325 2^p V(r_1,...,r_N) = 241.27130701622053 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.77408201e+00 -7.37596438e+00 2.96239505e+00 | -6.77408201e+00 -7.37596438e+00 2.96239505e+00 1 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 | 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 2 2.20111032e+01 -7.85590152e-01 9.29797389e+00 | 2.20111032e+01 -7.85590152e-01 9.29797389e+00 3 -1.69682564e+01 1.77795370e+01 -9.99941060e+00 | -1.69682564e+01 1.77795370e+01 -9.99941060e+00 4 -6.77408201e+00 -7.37596438e+00 2.96239505e+00 | -6.77408201e+00 -7.37596438e+00 2.96239505e+00 5 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 | 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 6 2.20111032e+01 -7.85590152e-01 9.29797389e+00 | 2.20111032e+01 -7.85590152e-01 9.29797389e+00 7 -1.69682564e+01 1.77795370e+01 -9.99941060e+00 | -1.69682564e+01 1.77795370e+01 -9.99941060e+00 8 -6.77408201e+00 -7.37596438e+00 2.96239505e+00 | -6.77408201e+00 -7.37596438e+00 2.96239505e+00 9 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 | 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 10 2.20111032e+01 -7.85590152e-01 9.29797389e+00 | 2.20111032e+01 -7.85590152e-01 9.29797389e+00 11 -1.69682564e+01 1.77795370e+01 -9.99941060e+00 | -1.69682564e+01 1.77795370e+01 -9.99941060e+00 12 -6.77408201e+00 -7.37596438e+00 2.96239505e+00 | -6.77408201e+00 -7.37596438e+00 2.96239505e+00 13 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 | 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 14 2.20111032e+01 -7.85590152e-01 9.29797389e+00 | 2.20111032e+01 -7.85590152e-01 9.29797389e+00 15 -1.69682564e+01 1.77795370e+01 -9.99941060e+00 | -1.69682564e+01 1.77795370e+01 -9.99941060e+00 16 -6.77408201e+00 -7.37596438e+00 2.96239505e+00 | -6.77408201e+00 -7.37596438e+00 2.96239505e+00 17 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 | 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 18 2.20111032e+01 -7.85590152e-01 9.29797389e+00 | 2.20111032e+01 -7.85590152e-01 9.29797389e+00 19 -1.69682564e+01 1.77795370e+01 -9.99941060e+00 | -1.69682564e+01 1.77795370e+01 -9.99941060e+00 20 -6.77408201e+00 -7.37596438e+00 2.96239505e+00 | -6.77408201e+00 -7.37596438e+00 2.96239505e+00 21 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 | 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 22 2.20111032e+01 -7.85590152e-01 9.29797389e+00 | 2.20111032e+01 -7.85590152e-01 9.29797389e+00 23 -1.69682564e+01 1.77795370e+01 -9.99941060e+00 | -1.69682564e+01 1.77795370e+01 -9.99941060e+00 24 -6.77408201e+00 -7.37596438e+00 2.96239505e+00 | -6.77408201e+00 -7.37596438e+00 2.96239505e+00 25 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 | 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 26 2.20111032e+01 -7.85590152e-01 9.29797389e+00 | 2.20111032e+01 -7.85590152e-01 9.29797389e+00 27 -1.69682564e+01 1.77795370e+01 -9.99941060e+00 | -1.69682564e+01 1.77795370e+01 -9.99941060e+00 28 -6.77408201e+00 -7.37596438e+00 2.96239505e+00 | -6.77408201e+00 -7.37596438e+00 2.96239505e+00 29 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 | 1.73123526e+00 -9.61798244e+00 -2.26095833e+00 30 2.20111032e+01 -7.85590152e-01 9.29797389e+00 | 2.20111032e+01 -7.85590152e-01 9.29797389e+00 31 -1.69682564e+01 1.77795370e+01 -9.99941060e+00 | -1.69682564e+01 1.77795370e+01 -9.99941060e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = TTF (Configuration in file "config-CFH-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.58154790022077 2^p V(r_1,...,r_N) = -15.581547900220803 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12124412e+00 -6.82277868e+00 -3.21491150e+01 | -2.12124412e+00 -6.82277868e+00 -3.21491150e+01 1 2.35268445e+00 -4.33616573e+00 6.87074940e+00 | 2.35268445e+00 -4.33616573e+00 6.87074940e+00 2 6.95614218e+00 1.02301932e+01 8.76466416e+00 | 6.95614218e+00 1.02301932e+01 8.76466416e+00 3 -7.18758251e+00 9.28751205e-01 1.65137015e+01 | -7.18758251e+00 9.28751205e-01 1.65137015e+01 4 -2.12124412e+00 -6.82277868e+00 -3.21491150e+01 | -2.12124412e+00 -6.82277868e+00 -3.21491150e+01 5 2.35268445e+00 -4.33616573e+00 6.87074940e+00 | 2.35268445e+00 -4.33616573e+00 6.87074940e+00 6 6.95614218e+00 1.02301932e+01 8.76466416e+00 | 6.95614218e+00 1.02301932e+01 8.76466416e+00 7 -7.18758251e+00 9.28751205e-01 1.65137015e+01 | -7.18758251e+00 9.28751205e-01 1.65137015e+01 8 -2.12124412e+00 -6.82277868e+00 -3.21491150e+01 | -2.12124412e+00 -6.82277868e+00 -3.21491150e+01 9 2.35268445e+00 -4.33616573e+00 6.87074940e+00 | 2.35268445e+00 -4.33616573e+00 6.87074940e+00 10 6.95614218e+00 1.02301932e+01 8.76466416e+00 | 6.95614218e+00 1.02301932e+01 8.76466416e+00 11 -7.18758251e+00 9.28751205e-01 1.65137015e+01 | -7.18758251e+00 9.28751205e-01 1.65137015e+01 12 -2.12124412e+00 -6.82277868e+00 -3.21491150e+01 | -2.12124412e+00 -6.82277868e+00 -3.21491150e+01 13 2.35268445e+00 -4.33616573e+00 6.87074940e+00 | 2.35268445e+00 -4.33616573e+00 6.87074940e+00 14 6.95614218e+00 1.02301932e+01 8.76466416e+00 | 6.95614218e+00 1.02301932e+01 8.76466416e+00 15 -7.18758251e+00 9.28751205e-01 1.65137015e+01 | -7.18758251e+00 9.28751205e-01 1.65137015e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = TFT (Configuration in file "config-CFH-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54.248476632288074 2^p V(r_1,...,r_N) = 54.24847663228839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.31667083e+00 -1.02251028e+00 1.67866254e+00 | -7.31667083e+00 -1.02251028e+00 1.67866254e+00 1 -1.09059571e+01 4.31717226e+00 1.47397914e+01 | -1.09059571e+01 4.31717226e+00 1.47397914e+01 2 1.44832867e+01 -3.97718158e+00 -1.82251965e+01 | 1.44832867e+01 -3.97718158e+00 -1.82251965e+01 3 3.73934114e+00 6.82519589e-01 1.80674260e+00 | 3.73934114e+00 6.82519589e-01 1.80674260e+00 4 -7.31667083e+00 -1.02251028e+00 1.67866254e+00 | -7.31667083e+00 -1.02251028e+00 1.67866254e+00 5 -1.09059571e+01 4.31717226e+00 1.47397914e+01 | -1.09059571e+01 4.31717226e+00 1.47397914e+01 6 1.44832867e+01 -3.97718158e+00 -1.82251965e+01 | 1.44832867e+01 -3.97718158e+00 -1.82251965e+01 7 3.73934114e+00 6.82519589e-01 1.80674260e+00 | 3.73934114e+00 6.82519589e-01 1.80674260e+00 8 -7.31667083e+00 -1.02251028e+00 1.67866254e+00 | -7.31667083e+00 -1.02251028e+00 1.67866254e+00 9 -1.09059571e+01 4.31717226e+00 1.47397914e+01 | -1.09059571e+01 4.31717226e+00 1.47397914e+01 10 1.44832867e+01 -3.97718158e+00 -1.82251965e+01 | 1.44832867e+01 -3.97718158e+00 -1.82251965e+01 11 3.73934114e+00 6.82519589e-01 1.80674260e+00 | 3.73934114e+00 6.82519589e-01 1.80674260e+00 12 -7.31667083e+00 -1.02251028e+00 1.67866254e+00 | -7.31667083e+00 -1.02251028e+00 1.67866254e+00 13 -1.09059571e+01 4.31717226e+00 1.47397914e+01 | -1.09059571e+01 4.31717226e+00 1.47397914e+01 14 1.44832867e+01 -3.97718158e+00 -1.82251965e+01 | 1.44832867e+01 -3.97718158e+00 -1.82251965e+01 15 3.73934114e+00 6.82519589e-01 1.80674260e+00 | 3.73934114e+00 6.82519589e-01 1.80674260e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = TFF (Configuration in file "config-CFH-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.985555088621588 2^p V(r_1,...,r_N) = -11.985555088621627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.21554929e-01 1.46593328e+00 -1.60368003e+00 | 4.21554929e-01 1.46593328e+00 -1.60368003e+00 1 7.94340498e-01 -6.21468915e+00 -4.77969913e+00 | 7.94340498e-01 -6.21468915e+00 -4.77969913e+00 2 1.26295876e+00 -7.01654435e-01 -1.95490011e+00 | 1.26295876e+00 -7.01654435e-01 -1.95490011e+00 3 -2.47885419e+00 5.45041031e+00 8.33827927e+00 | -2.47885419e+00 5.45041031e+00 8.33827927e+00 4 4.21554929e-01 1.46593328e+00 -1.60368003e+00 | 4.21554929e-01 1.46593328e+00 -1.60368003e+00 5 7.94340498e-01 -6.21468915e+00 -4.77969913e+00 | 7.94340498e-01 -6.21468915e+00 -4.77969913e+00 6 1.26295876e+00 -7.01654435e-01 -1.95490011e+00 | 1.26295876e+00 -7.01654435e-01 -1.95490011e+00 7 -2.47885419e+00 5.45041031e+00 8.33827927e+00 | -2.47885419e+00 5.45041031e+00 8.33827927e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = FTT (Configuration in file "config-CFH-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60.63478222897334 2^p V(r_1,...,r_N) = 60.63478222897371 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54911933e+00 -4.73556787e-01 -3.04760585e-01 | -1.54911933e+00 -4.73556787e-01 -3.04760585e-01 1 1.09675187e+01 6.22259098e+00 1.35265165e+01 | 1.09675187e+01 6.22259098e+00 1.35265165e+01 2 7.18239963e+00 -6.70136279e+00 -5.80692401e+00 | 7.18239963e+00 -6.70136279e+00 -5.80692401e+00 3 -1.66007990e+01 9.52328598e-01 -7.41483189e+00 | -1.66007990e+01 9.52328598e-01 -7.41483189e+00 4 -1.54911933e+00 -4.73556787e-01 -3.04760585e-01 | -1.54911933e+00 -4.73556787e-01 -3.04760585e-01 5 1.09675187e+01 6.22259098e+00 1.35265165e+01 | 1.09675187e+01 6.22259098e+00 1.35265165e+01 6 7.18239963e+00 -6.70136279e+00 -5.80692401e+00 | 7.18239963e+00 -6.70136279e+00 -5.80692401e+00 7 -1.66007990e+01 9.52328598e-01 -7.41483189e+00 | -1.66007990e+01 9.52328598e-01 -7.41483189e+00 8 -1.54911933e+00 -4.73556787e-01 -3.04760585e-01 | -1.54911933e+00 -4.73556787e-01 -3.04760585e-01 9 1.09675187e+01 6.22259098e+00 1.35265165e+01 | 1.09675187e+01 6.22259098e+00 1.35265165e+01 10 7.18239963e+00 -6.70136279e+00 -5.80692401e+00 | 7.18239963e+00 -6.70136279e+00 -5.80692401e+00 11 -1.66007990e+01 9.52328598e-01 -7.41483189e+00 | -1.66007990e+01 9.52328598e-01 -7.41483189e+00 12 -1.54911933e+00 -4.73556787e-01 -3.04760585e-01 | -1.54911933e+00 -4.73556787e-01 -3.04760585e-01 13 1.09675187e+01 6.22259098e+00 1.35265165e+01 | 1.09675187e+01 6.22259098e+00 1.35265165e+01 14 7.18239963e+00 -6.70136279e+00 -5.80692401e+00 | 7.18239963e+00 -6.70136279e+00 -5.80692401e+00 15 -1.66007990e+01 9.52328598e-01 -7.41483189e+00 | -1.66007990e+01 9.52328598e-01 -7.41483189e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = FTF (Configuration in file "config-CFH-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.802223785253362 2^p V(r_1,...,r_N) = 5.80222378525335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.47546344e+00 -4.98660420e+00 -1.72328090e+01 | -8.47546344e+00 -4.98660420e+00 -1.72328090e+01 1 -2.15183691e+00 3.56930751e-01 3.81380877e+00 | -2.15183691e+00 3.56930751e-01 3.81380877e+00 2 5.70893575e+00 1.55451189e+00 5.43797349e+00 | 5.70893575e+00 1.55451189e+00 5.43797349e+00 3 4.91836460e+00 3.07516156e+00 7.98102675e+00 | 4.91836460e+00 3.07516156e+00 7.98102675e+00 4 -8.47546344e+00 -4.98660420e+00 -1.72328090e+01 | -8.47546344e+00 -4.98660420e+00 -1.72328090e+01 5 -2.15183691e+00 3.56930751e-01 3.81380877e+00 | -2.15183691e+00 3.56930751e-01 3.81380877e+00 6 5.70893575e+00 1.55451189e+00 5.43797349e+00 | 5.70893575e+00 1.55451189e+00 5.43797349e+00 7 4.91836460e+00 3.07516156e+00 7.98102675e+00 | 4.91836460e+00 3.07516156e+00 7.98102675e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C F H, PBC = FFT (Configuration in file "config-CFH-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.069617335723694 2^p V(r_1,...,r_N) = 6.06961733572369 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96223271e+01 -9.14006298e+00 -2.68891835e+00 | -1.96223271e+01 -9.14006298e+00 -2.68891835e+00 1 6.23153838e+00 5.84959699e+00 2.13967412e+00 | 6.23153838e+00 5.84959699e+00 2.13967412e+00 2 5.74947446e+00 7.34305022e+00 -3.45410911e-02 | 5.74947446e+00 7.34305022e+00 -3.45410911e-02 3 7.64131431e+00 -4.05258423e+00 5.83785326e-01 | 7.64131431e+00 -4.05258423e+00 5.83785326e-01 4 -1.96223271e+01 -9.14006298e+00 -2.68891835e+00 | -1.96223271e+01 -9.14006298e+00 -2.68891835e+00 5 6.23153838e+00 5.84959699e+00 2.13967412e+00 | 6.23153838e+00 5.84959699e+00 2.13967412e+00 6 5.74947446e+00 7.34305022e+00 -3.45410911e-02 | 5.74947446e+00 7.34305022e+00 -3.45410911e-02 7 7.64131431e+00 -4.05258423e+00 5.83785326e-01 | 7.64131431e+00 -4.05258423e+00 5.83785326e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.