!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 Supported species : Al H Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 121.75327656689905 2^p V(r_1,...,r_N) = 121.7532765668957 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 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 | 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 1 -1.55793491e+01 8.25981077e+00 2.60097472e+00 | -1.55793491e+01 8.25981077e+00 2.60097472e+00 2 -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 | -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 3 9.01894081e+00 5.82013831e+00 5.78981161e+00 | 9.01894081e+00 5.82013831e+00 5.78981161e+00 4 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 | 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 5 -1.55793491e+01 8.25981077e+00 2.60097472e+00 | -1.55793491e+01 8.25981077e+00 2.60097472e+00 6 -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 | -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 7 9.01894081e+00 5.82013831e+00 5.78981161e+00 | 9.01894081e+00 5.82013831e+00 5.78981161e+00 8 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 | 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 9 -1.55793491e+01 8.25981077e+00 2.60097472e+00 | -1.55793491e+01 8.25981077e+00 2.60097472e+00 10 -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 | -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 11 9.01894081e+00 5.82013831e+00 5.78981161e+00 | 9.01894081e+00 5.82013831e+00 5.78981161e+00 12 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 | 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 13 -1.55793491e+01 8.25981077e+00 2.60097472e+00 | -1.55793491e+01 8.25981077e+00 2.60097472e+00 14 -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 | -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 15 9.01894081e+00 5.82013831e+00 5.78981161e+00 | 9.01894081e+00 5.82013831e+00 5.78981161e+00 16 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 | 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 17 -1.55793491e+01 8.25981077e+00 2.60097472e+00 | -1.55793491e+01 8.25981077e+00 2.60097472e+00 18 -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 | -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 19 9.01894081e+00 5.82013831e+00 5.78981161e+00 | 9.01894081e+00 5.82013831e+00 5.78981161e+00 20 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 | 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 21 -1.55793491e+01 8.25981077e+00 2.60097472e+00 | -1.55793491e+01 8.25981077e+00 2.60097472e+00 22 -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 | -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 23 9.01894081e+00 5.82013831e+00 5.78981161e+00 | 9.01894081e+00 5.82013831e+00 5.78981161e+00 24 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 | 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 25 -1.55793491e+01 8.25981077e+00 2.60097472e+00 | -1.55793491e+01 8.25981077e+00 2.60097472e+00 26 -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 | -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 27 9.01894081e+00 5.82013831e+00 5.78981161e+00 | 9.01894081e+00 5.82013831e+00 5.78981161e+00 28 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 | 8.52636784e+00 -1.29836127e+01 -3.60736812e+00 29 -1.55793491e+01 8.25981077e+00 2.60097472e+00 | -1.55793491e+01 8.25981077e+00 2.60097472e+00 30 -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 | -1.96595956e+00 -1.09633638e+00 -4.78341821e+00 31 9.01894081e+00 5.82013831e+00 5.78981161e+00 | 9.01894081e+00 5.82013831e+00 5.78981161e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 42.563934837256234 2^p V(r_1,...,r_N) = 42.56393483725623 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 -8.04098101e+00 -9.72487850e+00 -1.27042865e+01 | -8.04098101e+00 -9.72487850e+00 -1.27042865e+01 1 1.12776490e+01 1.33471187e+01 -1.89727953e+01 | 1.12776490e+01 1.33471187e+01 -1.89727953e+01 2 4.67627406e+00 -9.24992110e+00 1.66085961e+01 | 4.67627406e+00 -9.24992110e+00 1.66085961e+01 3 -7.91294207e+00 5.62768093e+00 1.50684857e+01 | -7.91294207e+00 5.62768093e+00 1.50684857e+01 4 -8.04098101e+00 -9.72487850e+00 -1.27042865e+01 | -8.04098101e+00 -9.72487850e+00 -1.27042865e+01 5 1.12776490e+01 1.33471187e+01 -1.89727953e+01 | 1.12776490e+01 1.33471187e+01 -1.89727953e+01 6 4.67627406e+00 -9.24992110e+00 1.66085961e+01 | 4.67627406e+00 -9.24992110e+00 1.66085961e+01 7 -7.91294207e+00 5.62768093e+00 1.50684857e+01 | -7.91294207e+00 5.62768093e+00 1.50684857e+01 8 -8.04098101e+00 -9.72487850e+00 -1.27042865e+01 | -8.04098101e+00 -9.72487850e+00 -1.27042865e+01 9 1.12776490e+01 1.33471187e+01 -1.89727953e+01 | 1.12776490e+01 1.33471187e+01 -1.89727953e+01 10 4.67627406e+00 -9.24992110e+00 1.66085961e+01 | 4.67627406e+00 -9.24992110e+00 1.66085961e+01 11 -7.91294207e+00 5.62768093e+00 1.50684857e+01 | -7.91294207e+00 5.62768093e+00 1.50684857e+01 12 -8.04098101e+00 -9.72487850e+00 -1.27042865e+01 | -8.04098101e+00 -9.72487850e+00 -1.27042865e+01 13 1.12776490e+01 1.33471187e+01 -1.89727953e+01 | 1.12776490e+01 1.33471187e+01 -1.89727953e+01 14 4.67627406e+00 -9.24992110e+00 1.66085961e+01 | 4.67627406e+00 -9.24992110e+00 1.66085961e+01 15 -7.91294207e+00 5.62768093e+00 1.50684857e+01 | -7.91294207e+00 5.62768093e+00 1.50684857e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 68.95203419262687 2^p V(r_1,...,r_N) = 68.95203419262695 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 -1.48108757e+01 -1.71223297e+01 8.97444956e+00 | -1.48108757e+01 -1.71223297e+01 8.97444956e+00 1 1.49387723e+01 1.92792723e+01 1.12168746e+01 | 1.49387723e+01 1.92792723e+01 1.12168746e+01 2 1.63781679e+01 -2.29235815e+01 -1.30152070e+01 | 1.63781679e+01 -2.29235815e+01 -1.30152070e+01 3 -1.65060645e+01 2.07666390e+01 -7.17611716e+00 | -1.65060645e+01 2.07666390e+01 -7.17611716e+00 4 -1.48108757e+01 -1.71223297e+01 8.97444956e+00 | -1.48108757e+01 -1.71223297e+01 8.97444956e+00 5 1.49387723e+01 1.92792723e+01 1.12168746e+01 | 1.49387723e+01 1.92792723e+01 1.12168746e+01 6 1.63781679e+01 -2.29235815e+01 -1.30152070e+01 | 1.63781679e+01 -2.29235815e+01 -1.30152070e+01 7 -1.65060645e+01 2.07666390e+01 -7.17611716e+00 | -1.65060645e+01 2.07666390e+01 -7.17611716e+00 8 -1.48108757e+01 -1.71223297e+01 8.97444956e+00 | -1.48108757e+01 -1.71223297e+01 8.97444956e+00 9 1.49387723e+01 1.92792723e+01 1.12168746e+01 | 1.49387723e+01 1.92792723e+01 1.12168746e+01 10 1.63781679e+01 -2.29235815e+01 -1.30152070e+01 | 1.63781679e+01 -2.29235815e+01 -1.30152070e+01 11 -1.65060645e+01 2.07666390e+01 -7.17611716e+00 | -1.65060645e+01 2.07666390e+01 -7.17611716e+00 12 -1.48108757e+01 -1.71223297e+01 8.97444956e+00 | -1.48108757e+01 -1.71223297e+01 8.97444956e+00 13 1.49387723e+01 1.92792723e+01 1.12168746e+01 | 1.49387723e+01 1.92792723e+01 1.12168746e+01 14 1.63781679e+01 -2.29235815e+01 -1.30152070e+01 | 1.63781679e+01 -2.29235815e+01 -1.30152070e+01 15 -1.65060645e+01 2.07666390e+01 -7.17611716e+00 | -1.65060645e+01 2.07666390e+01 -7.17611716e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = -1.4800081944678722 2^p V(r_1,...,r_N) = -1.4800081944678691 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 -6.67934842e+00 -1.21719199e+01 -6.30741939e+00 | -6.67934842e+00 -1.21719199e+01 -6.30741939e+00 1 7.21793544e+00 1.24889345e+01 -7.53036736e+00 | 7.21793544e+00 1.24889345e+01 -7.53036736e+00 2 3.55217847e+00 -8.98740002e+00 7.03435980e+00 | 3.55217847e+00 -8.98740002e+00 7.03435980e+00 3 -4.09076548e+00 8.67038537e+00 6.80342695e+00 | -4.09076548e+00 8.67038537e+00 6.80342695e+00 4 -6.67934842e+00 -1.21719199e+01 -6.30741939e+00 | -6.67934842e+00 -1.21719199e+01 -6.30741939e+00 5 7.21793544e+00 1.24889345e+01 -7.53036736e+00 | 7.21793544e+00 1.24889345e+01 -7.53036736e+00 6 3.55217847e+00 -8.98740002e+00 7.03435980e+00 | 3.55217847e+00 -8.98740002e+00 7.03435980e+00 7 -4.09076548e+00 8.67038537e+00 6.80342695e+00 | -4.09076548e+00 8.67038537e+00 6.80342695e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 66.14381035397048 2^p V(r_1,...,r_N) = 66.14381035397044 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 -1.78760934e+01 -7.01324733e+00 1.56995867e+01 | -1.78760934e+01 -7.01324733e+00 1.56995867e+01 1 1.46201397e+01 -1.01438945e+01 3.21021268e+00 | 1.46201397e+01 -1.01438945e+01 3.21021268e+00 2 1.87873917e+01 7.57146096e+00 -4.65225356e+00 | 1.87873917e+01 7.57146096e+00 -4.65225356e+00 3 -1.55314381e+01 9.58568087e+00 -1.42575458e+01 | -1.55314381e+01 9.58568087e+00 -1.42575458e+01 4 -1.78760934e+01 -7.01324733e+00 1.56995867e+01 | -1.78760934e+01 -7.01324733e+00 1.56995867e+01 5 1.46201397e+01 -1.01438945e+01 3.21021268e+00 | 1.46201397e+01 -1.01438945e+01 3.21021268e+00 6 1.87873917e+01 7.57146096e+00 -4.65225356e+00 | 1.87873917e+01 7.57146096e+00 -4.65225356e+00 7 -1.55314381e+01 9.58568087e+00 -1.42575458e+01 | -1.55314381e+01 9.58568087e+00 -1.42575458e+01 8 -1.78760934e+01 -7.01324733e+00 1.56995867e+01 | -1.78760934e+01 -7.01324733e+00 1.56995867e+01 9 1.46201397e+01 -1.01438945e+01 3.21021268e+00 | 1.46201397e+01 -1.01438945e+01 3.21021268e+00 10 1.87873917e+01 7.57146096e+00 -4.65225356e+00 | 1.87873917e+01 7.57146096e+00 -4.65225356e+00 11 -1.55314381e+01 9.58568087e+00 -1.42575458e+01 | -1.55314381e+01 9.58568087e+00 -1.42575458e+01 12 -1.78760934e+01 -7.01324733e+00 1.56995867e+01 | -1.78760934e+01 -7.01324733e+00 1.56995867e+01 13 1.46201397e+01 -1.01438945e+01 3.21021268e+00 | 1.46201397e+01 -1.01438945e+01 3.21021268e+00 14 1.87873917e+01 7.57146096e+00 -4.65225356e+00 | 1.87873917e+01 7.57146096e+00 -4.65225356e+00 15 -1.55314381e+01 9.58568087e+00 -1.42575458e+01 | -1.55314381e+01 9.58568087e+00 -1.42575458e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 27.72722143474613 2^p V(r_1,...,r_N) = 27.72722143474614 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 -1.66799349e+01 -8.41252263e+00 -2.23172768e+01 | -1.66799349e+01 -8.41252263e+00 -2.23172768e+01 1 1.64671176e+01 -2.16713398e-01 -1.81644669e+01 | 1.64671176e+01 -2.16713398e-01 -1.81644669e+01 2 1.83644557e+01 -2.74757095e+00 1.98794927e+01 | 1.83644557e+01 -2.74757095e+00 1.98794927e+01 3 -1.81516384e+01 1.13768070e+01 2.06022511e+01 | -1.81516384e+01 1.13768070e+01 2.06022511e+01 4 -1.66799349e+01 -8.41252263e+00 -2.23172768e+01 | -1.66799349e+01 -8.41252263e+00 -2.23172768e+01 5 1.64671176e+01 -2.16713398e-01 -1.81644669e+01 | 1.64671176e+01 -2.16713398e-01 -1.81644669e+01 6 1.83644557e+01 -2.74757095e+00 1.98794927e+01 | 1.83644557e+01 -2.74757095e+00 1.98794927e+01 7 -1.81516384e+01 1.13768070e+01 2.06022511e+01 | -1.81516384e+01 1.13768070e+01 2.06022511e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 40.923580812342294 2^p V(r_1,...,r_N) = 40.92358081234225 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 -1.70342150e+01 -2.08980912e+01 8.04561713e+00 | -1.70342150e+01 -2.08980912e+01 8.04561713e+00 1 1.76365880e+01 1.84611429e+01 4.52987739e+00 | 1.76365880e+01 1.84611429e+01 4.52987739e+00 2 2.63051581e+01 -2.43038222e+01 -5.12753632e+00 | 2.63051581e+01 -2.43038222e+01 -5.12753632e+00 3 -2.69075311e+01 2.67407706e+01 -7.44795821e+00 | -2.69075311e+01 2.67407706e+01 -7.44795821e+00 4 -1.70342150e+01 -2.08980912e+01 8.04561713e+00 | -1.70342150e+01 -2.08980912e+01 8.04561713e+00 5 1.76365880e+01 1.84611429e+01 4.52987739e+00 | 1.76365880e+01 1.84611429e+01 4.52987739e+00 6 2.63051581e+01 -2.43038222e+01 -5.12753632e+00 | 2.63051581e+01 -2.43038222e+01 -5.12753632e+00 7 -2.69075311e+01 2.67407706e+01 -7.44795821e+00 | -2.69075311e+01 2.67407706e+01 -7.44795821e+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)) = -41.62361872888189 2^p V(r_1,...,r_N) = -41.62361872888193 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 6.14315863e-02 1.70011712e+00 -1.79684848e+00 | 6.14315863e-02 1.70011712e+00 -1.79684848e+00 1 -6.41219932e-01 -8.18696598e-01 1.05309968e+00 | -6.41219932e-01 -8.18696598e-01 1.05309968e+00 2 5.29140228e-01 1.03215344e+00 3.94003843e-01 | 5.29140228e-01 1.03215344e+00 3.94003843e-01 3 5.06481175e-02 -1.91357397e+00 3.49744963e-01 | 5.06481175e-02 -1.91357397e+00 3.49744963e-01 4 6.14315863e-02 1.70011712e+00 -1.79684848e+00 | 6.14315863e-02 1.70011712e+00 -1.79684848e+00 5 -6.41219932e-01 -8.18696598e-01 1.05309968e+00 | -6.41219932e-01 -8.18696598e-01 1.05309968e+00 6 5.29140228e-01 1.03215344e+00 3.94003843e-01 | 5.29140228e-01 1.03215344e+00 3.94003843e-01 7 5.06481175e-02 -1.91357397e+00 3.49744963e-01 | 5.06481175e-02 -1.91357397e+00 3.49744963e-01 8 6.14315863e-02 1.70011712e+00 -1.79684848e+00 | 6.14315863e-02 1.70011712e+00 -1.79684848e+00 9 -6.41219932e-01 -8.18696598e-01 1.05309968e+00 | -6.41219932e-01 -8.18696598e-01 1.05309968e+00 10 5.29140228e-01 1.03215344e+00 3.94003843e-01 | 5.29140228e-01 1.03215344e+00 3.94003843e-01 11 5.06481175e-02 -1.91357397e+00 3.49744963e-01 | 5.06481175e-02 -1.91357397e+00 3.49744963e-01 12 6.14315863e-02 1.70011712e+00 -1.79684848e+00 | 6.14315863e-02 1.70011712e+00 -1.79684848e+00 13 -6.41219932e-01 -8.18696598e-01 1.05309968e+00 | -6.41219932e-01 -8.18696598e-01 1.05309968e+00 14 5.29140228e-01 1.03215344e+00 3.94003843e-01 | 5.29140228e-01 1.03215344e+00 3.94003843e-01 15 5.06481175e-02 -1.91357397e+00 3.49744963e-01 | 5.06481175e-02 -1.91357397e+00 3.49744963e-01 16 6.14315863e-02 1.70011712e+00 -1.79684848e+00 | 6.14315863e-02 1.70011712e+00 -1.79684848e+00 17 -6.41219932e-01 -8.18696598e-01 1.05309968e+00 | -6.41219932e-01 -8.18696598e-01 1.05309968e+00 18 5.29140228e-01 1.03215344e+00 3.94003843e-01 | 5.29140228e-01 1.03215344e+00 3.94003843e-01 19 5.06481175e-02 -1.91357397e+00 3.49744963e-01 | 5.06481175e-02 -1.91357397e+00 3.49744963e-01 20 6.14315863e-02 1.70011712e+00 -1.79684848e+00 | 6.14315863e-02 1.70011712e+00 -1.79684848e+00 21 -6.41219932e-01 -8.18696598e-01 1.05309968e+00 | -6.41219932e-01 -8.18696598e-01 1.05309968e+00 22 5.29140228e-01 1.03215344e+00 3.94003843e-01 | 5.29140228e-01 1.03215344e+00 3.94003843e-01 23 5.06481175e-02 -1.91357397e+00 3.49744963e-01 | 5.06481175e-02 -1.91357397e+00 3.49744963e-01 24 6.14315863e-02 1.70011712e+00 -1.79684848e+00 | 6.14315863e-02 1.70011712e+00 -1.79684848e+00 25 -6.41219932e-01 -8.18696598e-01 1.05309968e+00 | -6.41219932e-01 -8.18696598e-01 1.05309968e+00 26 5.29140228e-01 1.03215344e+00 3.94003843e-01 | 5.29140228e-01 1.03215344e+00 3.94003843e-01 27 5.06481175e-02 -1.91357397e+00 3.49744963e-01 | 5.06481175e-02 -1.91357397e+00 3.49744963e-01 28 6.14315863e-02 1.70011712e+00 -1.79684848e+00 | 6.14315863e-02 1.70011712e+00 -1.79684848e+00 29 -6.41219932e-01 -8.18696598e-01 1.05309968e+00 | -6.41219932e-01 -8.18696598e-01 1.05309968e+00 30 5.29140228e-01 1.03215344e+00 3.94003843e-01 | 5.29140228e-01 1.03215344e+00 3.94003843e-01 31 5.06481175e-02 -1.91357397e+00 3.49744963e-01 | 5.06481175e-02 -1.91357397e+00 3.49744963e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -15.52727043865626 2^p V(r_1,...,r_N) = -15.527270438656256 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 8.91925299e-01 1.84776766e+00 1.78502827e+00 | 8.91925299e-01 1.84776766e+00 1.78502827e+00 1 -6.59939384e-01 -1.12899016e+00 1.96135094e+00 | -6.59939384e-01 -1.12899016e+00 1.96135094e+00 2 1.02441616e+00 -1.46393324e+00 -1.78168405e+00 | 1.02441616e+00 -1.46393324e+00 -1.78168405e+00 3 -1.25640208e+00 7.45155745e-01 -1.96469516e+00 | -1.25640208e+00 7.45155745e-01 -1.96469516e+00 4 8.91925299e-01 1.84776766e+00 1.78502827e+00 | 8.91925299e-01 1.84776766e+00 1.78502827e+00 5 -6.59939384e-01 -1.12899016e+00 1.96135094e+00 | -6.59939384e-01 -1.12899016e+00 1.96135094e+00 6 1.02441616e+00 -1.46393324e+00 -1.78168405e+00 | 1.02441616e+00 -1.46393324e+00 -1.78168405e+00 7 -1.25640208e+00 7.45155745e-01 -1.96469516e+00 | -1.25640208e+00 7.45155745e-01 -1.96469516e+00 8 8.91925299e-01 1.84776766e+00 1.78502827e+00 | 8.91925299e-01 1.84776766e+00 1.78502827e+00 9 -6.59939384e-01 -1.12899016e+00 1.96135094e+00 | -6.59939384e-01 -1.12899016e+00 1.96135094e+00 10 1.02441616e+00 -1.46393324e+00 -1.78168405e+00 | 1.02441616e+00 -1.46393324e+00 -1.78168405e+00 11 -1.25640208e+00 7.45155745e-01 -1.96469516e+00 | -1.25640208e+00 7.45155745e-01 -1.96469516e+00 12 8.91925299e-01 1.84776766e+00 1.78502827e+00 | 8.91925299e-01 1.84776766e+00 1.78502827e+00 13 -6.59939384e-01 -1.12899016e+00 1.96135094e+00 | -6.59939384e-01 -1.12899016e+00 1.96135094e+00 14 1.02441616e+00 -1.46393324e+00 -1.78168405e+00 | 1.02441616e+00 -1.46393324e+00 -1.78168405e+00 15 -1.25640208e+00 7.45155745e-01 -1.96469516e+00 | -1.25640208e+00 7.45155745e-01 -1.96469516e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -23.145059829422287 2^p V(r_1,...,r_N) = -23.14505982942231 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 -1.07799720e+00 2.32396236e+00 -1.57007877e+00 | -1.07799720e+00 2.32396236e+00 -1.57007877e+00 1 1.69173878e+00 -2.40408368e+00 -1.47966484e+00 | 1.69173878e+00 -2.40408368e+00 -1.47966484e+00 2 9.12729513e-01 2.36022172e+00 2.04438350e+00 | 9.12729513e-01 2.36022172e+00 2.04438350e+00 3 -1.52647109e+00 -2.28010039e+00 1.00536011e+00 | -1.52647109e+00 -2.28010039e+00 1.00536011e+00 4 -1.07799720e+00 2.32396236e+00 -1.57007877e+00 | -1.07799720e+00 2.32396236e+00 -1.57007877e+00 5 1.69173878e+00 -2.40408368e+00 -1.47966484e+00 | 1.69173878e+00 -2.40408368e+00 -1.47966484e+00 6 9.12729513e-01 2.36022172e+00 2.04438350e+00 | 9.12729513e-01 2.36022172e+00 2.04438350e+00 7 -1.52647109e+00 -2.28010039e+00 1.00536011e+00 | -1.52647109e+00 -2.28010039e+00 1.00536011e+00 8 -1.07799720e+00 2.32396236e+00 -1.57007877e+00 | -1.07799720e+00 2.32396236e+00 -1.57007877e+00 9 1.69173878e+00 -2.40408368e+00 -1.47966484e+00 | 1.69173878e+00 -2.40408368e+00 -1.47966484e+00 10 9.12729513e-01 2.36022172e+00 2.04438350e+00 | 9.12729513e-01 2.36022172e+00 2.04438350e+00 11 -1.52647109e+00 -2.28010039e+00 1.00536011e+00 | -1.52647109e+00 -2.28010039e+00 1.00536011e+00 12 -1.07799720e+00 2.32396236e+00 -1.57007877e+00 | -1.07799720e+00 2.32396236e+00 -1.57007877e+00 13 1.69173878e+00 -2.40408368e+00 -1.47966484e+00 | 1.69173878e+00 -2.40408368e+00 -1.47966484e+00 14 9.12729513e-01 2.36022172e+00 2.04438350e+00 | 9.12729513e-01 2.36022172e+00 2.04438350e+00 15 -1.52647109e+00 -2.28010039e+00 1.00536011e+00 | -1.52647109e+00 -2.28010039e+00 1.00536011e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -9.08525856836193 2^p V(r_1,...,r_N) = -9.08525856836193 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 8.74365017e-01 1.83380401e+00 1.90317153e+00 | 8.74365017e-01 1.83380401e+00 1.90317153e+00 1 -1.09086686e+00 -3.04925306e+00 2.51275467e+00 | -1.09086686e+00 -3.04925306e+00 2.51275467e+00 2 -1.06971845e+00 3.03202725e+00 -2.67702339e+00 | -1.06971845e+00 3.03202725e+00 -2.67702339e+00 3 1.28622029e+00 -1.81657821e+00 -1.73890281e+00 | 1.28622029e+00 -1.81657821e+00 -1.73890281e+00 4 8.74365017e-01 1.83380401e+00 1.90317153e+00 | 8.74365017e-01 1.83380401e+00 1.90317153e+00 5 -1.09086686e+00 -3.04925306e+00 2.51275467e+00 | -1.09086686e+00 -3.04925306e+00 2.51275467e+00 6 -1.06971845e+00 3.03202725e+00 -2.67702339e+00 | -1.06971845e+00 3.03202725e+00 -2.67702339e+00 7 1.28622029e+00 -1.81657821e+00 -1.73890281e+00 | 1.28622029e+00 -1.81657821e+00 -1.73890281e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -14.931102656891976 2^p V(r_1,...,r_N) = -14.931102656891978 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 1.70336713e+00 1.14676718e+00 1.52938332e+00 | 1.70336713e+00 1.14676718e+00 1.52938332e+00 1 -1.56606260e+00 1.16923685e+00 2.23346757e+00 | -1.56606260e+00 1.16923685e+00 2.23346757e+00 2 -1.78120899e+00 -1.72570410e+00 -2.15928787e+00 | -1.78120899e+00 -1.72570410e+00 -2.15928787e+00 3 1.64390445e+00 -5.90299918e-01 -1.60356302e+00 | 1.64390445e+00 -5.90299918e-01 -1.60356302e+00 4 1.70336713e+00 1.14676718e+00 1.52938332e+00 | 1.70336713e+00 1.14676718e+00 1.52938332e+00 5 -1.56606260e+00 1.16923685e+00 2.23346757e+00 | -1.56606260e+00 1.16923685e+00 2.23346757e+00 6 -1.78120899e+00 -1.72570410e+00 -2.15928787e+00 | -1.78120899e+00 -1.72570410e+00 -2.15928787e+00 7 1.64390445e+00 -5.90299918e-01 -1.60356302e+00 | 1.64390445e+00 -5.90299918e-01 -1.60356302e+00 8 1.70336713e+00 1.14676718e+00 1.52938332e+00 | 1.70336713e+00 1.14676718e+00 1.52938332e+00 9 -1.56606260e+00 1.16923685e+00 2.23346757e+00 | -1.56606260e+00 1.16923685e+00 2.23346757e+00 10 -1.78120899e+00 -1.72570410e+00 -2.15928787e+00 | -1.78120899e+00 -1.72570410e+00 -2.15928787e+00 11 1.64390445e+00 -5.90299918e-01 -1.60356302e+00 | 1.64390445e+00 -5.90299918e-01 -1.60356302e+00 12 1.70336713e+00 1.14676718e+00 1.52938332e+00 | 1.70336713e+00 1.14676718e+00 1.52938332e+00 13 -1.56606260e+00 1.16923685e+00 2.23346757e+00 | -1.56606260e+00 1.16923685e+00 2.23346757e+00 14 -1.78120899e+00 -1.72570410e+00 -2.15928787e+00 | -1.78120899e+00 -1.72570410e+00 -2.15928787e+00 15 1.64390445e+00 -5.90299918e-01 -1.60356302e+00 | 1.64390445e+00 -5.90299918e-01 -1.60356302e+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)) = -5.669445803084088 2^p V(r_1,...,r_N) = -5.669445803084085 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 2.35191726e+00 -1.24585824e+00 2.06248262e+00 | 2.35191726e+00 -1.24585824e+00 2.06248262e+00 1 -2.39432410e+00 1.84766898e+00 1.91673108e+00 | -2.39432410e+00 1.84766898e+00 1.91673108e+00 2 -2.06633996e+00 -1.14570517e+00 -2.42899986e+00 | -2.06633996e+00 -1.14570517e+00 -2.42899986e+00 3 2.10874680e+00 5.43894437e-01 -1.55021385e+00 | 2.10874680e+00 5.43894437e-01 -1.55021385e+00 4 2.35191726e+00 -1.24585824e+00 2.06248262e+00 | 2.35191726e+00 -1.24585824e+00 2.06248262e+00 5 -2.39432410e+00 1.84766898e+00 1.91673108e+00 | -2.39432410e+00 1.84766898e+00 1.91673108e+00 6 -2.06633996e+00 -1.14570517e+00 -2.42899986e+00 | -2.06633996e+00 -1.14570517e+00 -2.42899986e+00 7 2.10874680e+00 5.43894437e-01 -1.55021385e+00 | 2.10874680e+00 5.43894437e-01 -1.55021385e+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)) = -11.935760300622535 2^p V(r_1,...,r_N) = -11.935760300622531 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 2.92331592e+00 2.65898925e+00 1.15359957e+00 | 2.92331592e+00 2.65898925e+00 1.15359957e+00 1 -2.42044469e+00 -2.28649562e+00 1.18821823e+00 | -2.42044469e+00 -2.28649562e+00 1.18821823e+00 2 -2.42413626e+00 1.88504108e+00 -1.57731848e+00 | -2.42413626e+00 1.88504108e+00 -1.57731848e+00 3 1.92126504e+00 -2.25753471e+00 -7.64499327e-01 | 1.92126504e+00 -2.25753471e+00 -7.64499327e-01 4 2.92331592e+00 2.65898925e+00 1.15359957e+00 | 2.92331592e+00 2.65898925e+00 1.15359957e+00 5 -2.42044469e+00 -2.28649562e+00 1.18821823e+00 | -2.42044469e+00 -2.28649562e+00 1.18821823e+00 6 -2.42413626e+00 1.88504108e+00 -1.57731848e+00 | -2.42413626e+00 1.88504108e+00 -1.57731848e+00 7 1.92126504e+00 -2.25753471e+00 -7.64499327e-01 | 1.92126504e+00 -2.25753471e+00 -7.64499327e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = -34.71349515050914 2^p V(r_1,...,r_N) = -34.713495150508486 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 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 | 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 1 -6.60251660e+00 6.86566871e+00 -1.81591806e+00 | -6.60251660e+00 6.86566871e+00 -1.81591806e+00 2 -7.39728641e+00 1.11153244e+00 2.98369775e+00 | -7.39728641e+00 1.11153244e+00 2.98369775e+00 3 7.45926961e+00 -7.42584035e+00 6.62691583e+00 | 7.45926961e+00 -7.42584035e+00 6.62691583e+00 4 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 | 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 5 -6.60251660e+00 6.86566871e+00 -1.81591806e+00 | -6.60251660e+00 6.86566871e+00 -1.81591806e+00 6 -7.39728641e+00 1.11153244e+00 2.98369775e+00 | -7.39728641e+00 1.11153244e+00 2.98369775e+00 7 7.45926961e+00 -7.42584035e+00 6.62691583e+00 | 7.45926961e+00 -7.42584035e+00 6.62691583e+00 8 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 | 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 9 -6.60251660e+00 6.86566871e+00 -1.81591806e+00 | -6.60251660e+00 6.86566871e+00 -1.81591806e+00 10 -7.39728641e+00 1.11153244e+00 2.98369775e+00 | -7.39728641e+00 1.11153244e+00 2.98369775e+00 11 7.45926961e+00 -7.42584035e+00 6.62691583e+00 | 7.45926961e+00 -7.42584035e+00 6.62691583e+00 12 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 | 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 13 -6.60251660e+00 6.86566871e+00 -1.81591806e+00 | -6.60251660e+00 6.86566871e+00 -1.81591806e+00 14 -7.39728641e+00 1.11153244e+00 2.98369775e+00 | -7.39728641e+00 1.11153244e+00 2.98369775e+00 15 7.45926961e+00 -7.42584035e+00 6.62691583e+00 | 7.45926961e+00 -7.42584035e+00 6.62691583e+00 16 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 | 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 17 -6.60251660e+00 6.86566871e+00 -1.81591806e+00 | -6.60251660e+00 6.86566871e+00 -1.81591806e+00 18 -7.39728641e+00 1.11153244e+00 2.98369775e+00 | -7.39728641e+00 1.11153244e+00 2.98369775e+00 19 7.45926961e+00 -7.42584035e+00 6.62691583e+00 | 7.45926961e+00 -7.42584035e+00 6.62691583e+00 20 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 | 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 21 -6.60251660e+00 6.86566871e+00 -1.81591806e+00 | -6.60251660e+00 6.86566871e+00 -1.81591806e+00 22 -7.39728641e+00 1.11153244e+00 2.98369775e+00 | -7.39728641e+00 1.11153244e+00 2.98369775e+00 23 7.45926961e+00 -7.42584035e+00 6.62691583e+00 | 7.45926961e+00 -7.42584035e+00 6.62691583e+00 24 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 | 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 25 -6.60251660e+00 6.86566871e+00 -1.81591806e+00 | -6.60251660e+00 6.86566871e+00 -1.81591806e+00 26 -7.39728641e+00 1.11153244e+00 2.98369775e+00 | -7.39728641e+00 1.11153244e+00 2.98369775e+00 27 7.45926961e+00 -7.42584035e+00 6.62691583e+00 | 7.45926961e+00 -7.42584035e+00 6.62691583e+00 28 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 | 6.54053341e+00 -5.51360810e-01 -7.79469552e+00 29 -6.60251660e+00 6.86566871e+00 -1.81591806e+00 | -6.60251660e+00 6.86566871e+00 -1.81591806e+00 30 -7.39728641e+00 1.11153244e+00 2.98369775e+00 | -7.39728641e+00 1.11153244e+00 2.98369775e+00 31 7.45926961e+00 -7.42584035e+00 6.62691583e+00 | 7.45926961e+00 -7.42584035e+00 6.62691583e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -1.0035956283187049 2^p V(r_1,...,r_N) = -1.0035956283187384 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 -5.87618575e+00 7.65189459e+00 -1.37935016e+01 | -5.87618575e+00 7.65189459e+00 -1.37935016e+01 1 7.38885901e+00 -2.98105328e+00 -1.25555030e+01 | 7.38885901e+00 -2.98105328e+00 -1.25555030e+01 2 4.50465679e+00 1.60900677e+00 1.18113014e+01 | 4.50465679e+00 1.60900677e+00 1.18113014e+01 3 -6.01733006e+00 -6.27984808e+00 1.45377032e+01 | -6.01733006e+00 -6.27984808e+00 1.45377032e+01 4 -5.87618575e+00 7.65189459e+00 -1.37935016e+01 | -5.87618575e+00 7.65189459e+00 -1.37935016e+01 5 7.38885901e+00 -2.98105328e+00 -1.25555030e+01 | 7.38885901e+00 -2.98105328e+00 -1.25555030e+01 6 4.50465679e+00 1.60900677e+00 1.18113014e+01 | 4.50465679e+00 1.60900677e+00 1.18113014e+01 7 -6.01733006e+00 -6.27984808e+00 1.45377032e+01 | -6.01733006e+00 -6.27984808e+00 1.45377032e+01 8 -5.87618575e+00 7.65189459e+00 -1.37935016e+01 | -5.87618575e+00 7.65189459e+00 -1.37935016e+01 9 7.38885901e+00 -2.98105328e+00 -1.25555030e+01 | 7.38885901e+00 -2.98105328e+00 -1.25555030e+01 10 4.50465679e+00 1.60900677e+00 1.18113014e+01 | 4.50465679e+00 1.60900677e+00 1.18113014e+01 11 -6.01733006e+00 -6.27984808e+00 1.45377032e+01 | -6.01733006e+00 -6.27984808e+00 1.45377032e+01 12 -5.87618575e+00 7.65189459e+00 -1.37935016e+01 | -5.87618575e+00 7.65189459e+00 -1.37935016e+01 13 7.38885901e+00 -2.98105328e+00 -1.25555030e+01 | 7.38885901e+00 -2.98105328e+00 -1.25555030e+01 14 4.50465679e+00 1.60900677e+00 1.18113014e+01 | 4.50465679e+00 1.60900677e+00 1.18113014e+01 15 -6.01733006e+00 -6.27984808e+00 1.45377032e+01 | -6.01733006e+00 -6.27984808e+00 1.45377032e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = -20.25802403279436 2^p V(r_1,...,r_N) = -20.258024032794385 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 -8.78623418e+00 -7.89003021e+00 -8.87555866e+00 | -8.78623418e+00 -7.89003021e+00 -8.87555866e+00 1 4.63394129e+00 8.86336315e+00 -6.18399468e+00 | 4.63394129e+00 8.86336315e+00 -6.18399468e+00 2 7.28444131e+00 -7.37961770e+00 1.03505344e+01 | 7.28444131e+00 -7.37961770e+00 1.03505344e+01 3 -3.13214842e+00 6.40628477e+00 4.70901895e+00 | -3.13214842e+00 6.40628477e+00 4.70901895e+00 4 -8.78623418e+00 -7.89003021e+00 -8.87555866e+00 | -8.78623418e+00 -7.89003021e+00 -8.87555866e+00 5 4.63394129e+00 8.86336315e+00 -6.18399468e+00 | 4.63394129e+00 8.86336315e+00 -6.18399468e+00 6 7.28444131e+00 -7.37961770e+00 1.03505344e+01 | 7.28444131e+00 -7.37961770e+00 1.03505344e+01 7 -3.13214842e+00 6.40628477e+00 4.70901895e+00 | -3.13214842e+00 6.40628477e+00 4.70901895e+00 8 -8.78623418e+00 -7.89003021e+00 -8.87555866e+00 | -8.78623418e+00 -7.89003021e+00 -8.87555866e+00 9 4.63394129e+00 8.86336315e+00 -6.18399468e+00 | 4.63394129e+00 8.86336315e+00 -6.18399468e+00 10 7.28444131e+00 -7.37961770e+00 1.03505344e+01 | 7.28444131e+00 -7.37961770e+00 1.03505344e+01 11 -3.13214842e+00 6.40628477e+00 4.70901895e+00 | -3.13214842e+00 6.40628477e+00 4.70901895e+00 12 -8.78623418e+00 -7.89003021e+00 -8.87555866e+00 | -8.78623418e+00 -7.89003021e+00 -8.87555866e+00 13 4.63394129e+00 8.86336315e+00 -6.18399468e+00 | 4.63394129e+00 8.86336315e+00 -6.18399468e+00 14 7.28444131e+00 -7.37961770e+00 1.03505344e+01 | 7.28444131e+00 -7.37961770e+00 1.03505344e+01 15 -3.13214842e+00 6.40628477e+00 4.70901895e+00 | -3.13214842e+00 6.40628477e+00 4.70901895e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -6.625526674193472 2^p V(r_1,...,r_N) = -6.625526674193475 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 7.52817774e+00 -1.03315541e+01 -7.84993130e+00 | 7.52817774e+00 -1.03315541e+01 -7.84993130e+00 1 -5.40154090e+00 1.04708445e+01 -9.58415293e+00 | -5.40154090e+00 1.04708445e+01 -9.58415293e+00 2 -4.32014751e+00 -7.85830682e+00 1.13703412e+01 | -4.32014751e+00 -7.85830682e+00 1.13703412e+01 3 2.19351066e+00 7.71901642e+00 6.06374300e+00 | 2.19351066e+00 7.71901642e+00 6.06374300e+00 4 7.52817774e+00 -1.03315541e+01 -7.84993130e+00 | 7.52817774e+00 -1.03315541e+01 -7.84993130e+00 5 -5.40154090e+00 1.04708445e+01 -9.58415293e+00 | -5.40154090e+00 1.04708445e+01 -9.58415293e+00 6 -4.32014751e+00 -7.85830682e+00 1.13703412e+01 | -4.32014751e+00 -7.85830682e+00 1.13703412e+01 7 2.19351066e+00 7.71901642e+00 6.06374300e+00 | 2.19351066e+00 7.71901642e+00 6.06374300e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = -27.856394979170265 2^p V(r_1,...,r_N) = -27.856394979170304 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 -7.60769254e+00 6.48442479e+00 4.59246399e+00 | -7.60769254e+00 6.48442479e+00 4.59246399e+00 1 7.63596943e+00 -1.72084661e+00 5.85231218e+00 | 7.63596943e+00 -1.72084661e+00 5.85231218e+00 2 7.85867488e+00 1.96978014e+00 -5.66522437e+00 | 7.85867488e+00 1.96978014e+00 -5.66522437e+00 3 -7.88695176e+00 -6.73335832e+00 -4.77955181e+00 | -7.88695176e+00 -6.73335832e+00 -4.77955181e+00 4 -7.60769254e+00 6.48442479e+00 4.59246399e+00 | -7.60769254e+00 6.48442479e+00 4.59246399e+00 5 7.63596943e+00 -1.72084661e+00 5.85231218e+00 | 7.63596943e+00 -1.72084661e+00 5.85231218e+00 6 7.85867488e+00 1.96978014e+00 -5.66522437e+00 | 7.85867488e+00 1.96978014e+00 -5.66522437e+00 7 -7.88695176e+00 -6.73335832e+00 -4.77955181e+00 | -7.88695176e+00 -6.73335832e+00 -4.77955181e+00 8 -7.60769254e+00 6.48442479e+00 4.59246399e+00 | -7.60769254e+00 6.48442479e+00 4.59246399e+00 9 7.63596943e+00 -1.72084661e+00 5.85231218e+00 | 7.63596943e+00 -1.72084661e+00 5.85231218e+00 10 7.85867488e+00 1.96978014e+00 -5.66522437e+00 | 7.85867488e+00 1.96978014e+00 -5.66522437e+00 11 -7.88695176e+00 -6.73335832e+00 -4.77955181e+00 | -7.88695176e+00 -6.73335832e+00 -4.77955181e+00 12 -7.60769254e+00 6.48442479e+00 4.59246399e+00 | -7.60769254e+00 6.48442479e+00 4.59246399e+00 13 7.63596943e+00 -1.72084661e+00 5.85231218e+00 | 7.63596943e+00 -1.72084661e+00 5.85231218e+00 14 7.85867488e+00 1.96978014e+00 -5.66522437e+00 | 7.85867488e+00 1.96978014e+00 -5.66522437e+00 15 -7.88695176e+00 -6.73335832e+00 -4.77955181e+00 | -7.88695176e+00 -6.73335832e+00 -4.77955181e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = -6.113992339841291 2^p V(r_1,...,r_N) = -6.113992339841292 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 -7.35105754e+00 1.24283658e+00 -9.65885242e+00 | -7.35105754e+00 1.24283658e+00 -9.65885242e+00 1 1.29387695e+01 -2.63608328e+00 -7.68350583e+00 | 1.29387695e+01 -2.63608328e+00 -7.68350583e+00 2 6.09092025e+00 -6.29848981e-01 7.98414238e+00 | 6.09092025e+00 -6.29848981e-01 7.98414238e+00 3 -1.16786322e+01 2.02309568e+00 9.35821587e+00 | -1.16786322e+01 2.02309568e+00 9.35821587e+00 4 -7.35105754e+00 1.24283658e+00 -9.65885242e+00 | -7.35105754e+00 1.24283658e+00 -9.65885242e+00 5 1.29387695e+01 -2.63608328e+00 -7.68350583e+00 | 1.29387695e+01 -2.63608328e+00 -7.68350583e+00 6 6.09092025e+00 -6.29848981e-01 7.98414238e+00 | 6.09092025e+00 -6.29848981e-01 7.98414238e+00 7 -1.16786322e+01 2.02309568e+00 9.35821587e+00 | -1.16786322e+01 2.02309568e+00 9.35821587e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = 2.6067158954195264 2^p V(r_1,...,r_N) = 2.6067158954195238 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 -1.09344481e+01 -1.32361227e+01 -8.15082225e+00 | -1.09344481e+01 -1.32361227e+01 -8.15082225e+00 1 1.01244799e+01 1.17135725e+01 -7.13718066e+00 | 1.01244799e+01 1.17135725e+01 -7.13718066e+00 2 1.27435142e+01 -1.09203946e+01 6.70701415e+00 | 1.27435142e+01 -1.09203946e+01 6.70701415e+00 3 -1.19335461e+01 1.24429448e+01 8.58098876e+00 | -1.19335461e+01 1.24429448e+01 8.58098876e+00 4 -1.09344481e+01 -1.32361227e+01 -8.15082225e+00 | -1.09344481e+01 -1.32361227e+01 -8.15082225e+00 5 1.01244799e+01 1.17135725e+01 -7.13718066e+00 | 1.01244799e+01 1.17135725e+01 -7.13718066e+00 6 1.27435142e+01 -1.09203946e+01 6.70701415e+00 | 1.27435142e+01 -1.09203946e+01 6.70701415e+00 7 -1.19335461e+01 1.24429448e+01 8.58098876e+00 | -1.19335461e+01 1.24429448e+01 8.58098876e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H Ni, PBC = TTT (Configuration in file "config-AlHNi-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)) = 39.089543777534736 2^p V(r_1,...,r_N) = 39.089543777535695 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 -2.07947123e+01 1.16490623e+01 2.07321426e-01 | -2.07947123e+01 1.16490623e+01 2.07321426e-01 1 1.22526924e+01 -2.20098597e+01 4.93098464e+00 | 1.22526924e+01 -2.20098597e+01 4.93098464e+00 2 1.03709579e+01 1.00034327e+01 -5.29542519e+00 | 1.03709579e+01 1.00034327e+01 -5.29542519e+00 3 -1.82893799e+00 3.57364760e-01 1.57119122e-01 | -1.82893799e+00 3.57364760e-01 1.57119122e-01 4 -2.07947123e+01 1.16490623e+01 2.07321426e-01 | -2.07947123e+01 1.16490623e+01 2.07321426e-01 5 1.22526924e+01 -2.20098597e+01 4.93098464e+00 | 1.22526924e+01 -2.20098597e+01 4.93098464e+00 6 1.03709579e+01 1.00034327e+01 -5.29542519e+00 | 1.03709579e+01 1.00034327e+01 -5.29542519e+00 7 -1.82893799e+00 3.57364760e-01 1.57119122e-01 | -1.82893799e+00 3.57364760e-01 1.57119122e-01 8 -2.07947123e+01 1.16490623e+01 2.07321426e-01 | -2.07947123e+01 1.16490623e+01 2.07321426e-01 9 1.22526924e+01 -2.20098597e+01 4.93098464e+00 | 1.22526924e+01 -2.20098597e+01 4.93098464e+00 10 1.03709579e+01 1.00034327e+01 -5.29542519e+00 | 1.03709579e+01 1.00034327e+01 -5.29542519e+00 11 -1.82893799e+00 3.57364760e-01 1.57119122e-01 | -1.82893799e+00 3.57364760e-01 1.57119122e-01 12 -2.07947123e+01 1.16490623e+01 2.07321426e-01 | -2.07947123e+01 1.16490623e+01 2.07321426e-01 13 1.22526924e+01 -2.20098597e+01 4.93098464e+00 | 1.22526924e+01 -2.20098597e+01 4.93098464e+00 14 1.03709579e+01 1.00034327e+01 -5.29542519e+00 | 1.03709579e+01 1.00034327e+01 -5.29542519e+00 15 -1.82893799e+00 3.57364760e-01 1.57119122e-01 | -1.82893799e+00 3.57364760e-01 1.57119122e-01 16 -2.07947123e+01 1.16490623e+01 2.07321426e-01 | -2.07947123e+01 1.16490623e+01 2.07321426e-01 17 1.22526924e+01 -2.20098597e+01 4.93098464e+00 | 1.22526924e+01 -2.20098597e+01 4.93098464e+00 18 1.03709579e+01 1.00034327e+01 -5.29542519e+00 | 1.03709579e+01 1.00034327e+01 -5.29542519e+00 19 -1.82893799e+00 3.57364760e-01 1.57119122e-01 | -1.82893799e+00 3.57364760e-01 1.57119122e-01 20 -2.07947123e+01 1.16490623e+01 2.07321426e-01 | -2.07947123e+01 1.16490623e+01 2.07321426e-01 21 1.22526924e+01 -2.20098597e+01 4.93098464e+00 | 1.22526924e+01 -2.20098597e+01 4.93098464e+00 22 1.03709579e+01 1.00034327e+01 -5.29542519e+00 | 1.03709579e+01 1.00034327e+01 -5.29542519e+00 23 -1.82893799e+00 3.57364760e-01 1.57119122e-01 | -1.82893799e+00 3.57364760e-01 1.57119122e-01 24 -2.07947123e+01 1.16490623e+01 2.07321426e-01 | -2.07947123e+01 1.16490623e+01 2.07321426e-01 25 1.22526924e+01 -2.20098597e+01 4.93098464e+00 | 1.22526924e+01 -2.20098597e+01 4.93098464e+00 26 1.03709579e+01 1.00034327e+01 -5.29542519e+00 | 1.03709579e+01 1.00034327e+01 -5.29542519e+00 27 -1.82893799e+00 3.57364760e-01 1.57119122e-01 | -1.82893799e+00 3.57364760e-01 1.57119122e-01 28 -2.07947123e+01 1.16490623e+01 2.07321426e-01 | -2.07947123e+01 1.16490623e+01 2.07321426e-01 29 1.22526924e+01 -2.20098597e+01 4.93098464e+00 | 1.22526924e+01 -2.20098597e+01 4.93098464e+00 30 1.03709579e+01 1.00034327e+01 -5.29542519e+00 | 1.03709579e+01 1.00034327e+01 -5.29542519e+00 31 -1.82893799e+00 3.57364760e-01 1.57119122e-01 | -1.82893799e+00 3.57364760e-01 1.57119122e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H Ni, PBC = TTF (Configuration in file "config-AlHNi-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)) = 18.693165734166094 2^p V(r_1,...,r_N) = 18.693165734166065 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 1.33287134e+01 -8.37362723e+00 -1.15919491e+01 | 1.33287134e+01 -8.37362723e+00 -1.15919491e+01 1 -7.34162123e+00 1.53996230e+01 -1.50587239e+01 | -7.34162123e+00 1.53996230e+01 -1.50587239e+01 2 -5.60027795e+00 -8.06877013e+00 2.54354627e+01 | -5.60027795e+00 -8.06877013e+00 2.54354627e+01 3 -3.86814213e-01 1.04277433e+00 1.21521040e+00 | -3.86814213e-01 1.04277433e+00 1.21521040e+00 4 1.33287134e+01 -8.37362723e+00 -1.15919491e+01 | 1.33287134e+01 -8.37362723e+00 -1.15919491e+01 5 -7.34162123e+00 1.53996230e+01 -1.50587239e+01 | -7.34162123e+00 1.53996230e+01 -1.50587239e+01 6 -5.60027795e+00 -8.06877013e+00 2.54354627e+01 | -5.60027795e+00 -8.06877013e+00 2.54354627e+01 7 -3.86814213e-01 1.04277433e+00 1.21521040e+00 | -3.86814213e-01 1.04277433e+00 1.21521040e+00 8 1.33287134e+01 -8.37362723e+00 -1.15919491e+01 | 1.33287134e+01 -8.37362723e+00 -1.15919491e+01 9 -7.34162123e+00 1.53996230e+01 -1.50587239e+01 | -7.34162123e+00 1.53996230e+01 -1.50587239e+01 10 -5.60027795e+00 -8.06877013e+00 2.54354627e+01 | -5.60027795e+00 -8.06877013e+00 2.54354627e+01 11 -3.86814213e-01 1.04277433e+00 1.21521040e+00 | -3.86814213e-01 1.04277433e+00 1.21521040e+00 12 1.33287134e+01 -8.37362723e+00 -1.15919491e+01 | 1.33287134e+01 -8.37362723e+00 -1.15919491e+01 13 -7.34162123e+00 1.53996230e+01 -1.50587239e+01 | -7.34162123e+00 1.53996230e+01 -1.50587239e+01 14 -5.60027795e+00 -8.06877013e+00 2.54354627e+01 | -5.60027795e+00 -8.06877013e+00 2.54354627e+01 15 -3.86814213e-01 1.04277433e+00 1.21521040e+00 | -3.86814213e-01 1.04277433e+00 1.21521040e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H Ni, PBC = TFT (Configuration in file "config-AlHNi-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)) = -21.899237611507278 2^p V(r_1,...,r_N) = -21.899237611507253 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 -5.25092817e+00 -4.78067847e+00 -5.09761408e+00 | -5.25092817e+00 -4.78067847e+00 -5.09761408e+00 1 -6.28119635e-01 8.59063585e-01 -7.35944363e-02 | -6.28119635e-01 8.59063585e-01 -7.35944363e-02 2 3.41572045e+00 -7.27925601e+00 4.87481040e+00 | 3.41572045e+00 -7.27925601e+00 4.87481040e+00 3 2.46332736e+00 1.12008709e+01 2.96398123e-01 | 2.46332736e+00 1.12008709e+01 2.96398123e-01 4 -5.25092817e+00 -4.78067847e+00 -5.09761408e+00 | -5.25092817e+00 -4.78067847e+00 -5.09761408e+00 5 -6.28119635e-01 8.59063585e-01 -7.35944363e-02 | -6.28119635e-01 8.59063585e-01 -7.35944363e-02 6 3.41572045e+00 -7.27925601e+00 4.87481040e+00 | 3.41572045e+00 -7.27925601e+00 4.87481040e+00 7 2.46332736e+00 1.12008709e+01 2.96398123e-01 | 2.46332736e+00 1.12008709e+01 2.96398123e-01 8 -5.25092817e+00 -4.78067847e+00 -5.09761408e+00 | -5.25092817e+00 -4.78067847e+00 -5.09761408e+00 9 -6.28119635e-01 8.59063585e-01 -7.35944363e-02 | -6.28119635e-01 8.59063585e-01 -7.35944363e-02 10 3.41572045e+00 -7.27925601e+00 4.87481040e+00 | 3.41572045e+00 -7.27925601e+00 4.87481040e+00 11 2.46332736e+00 1.12008709e+01 2.96398123e-01 | 2.46332736e+00 1.12008709e+01 2.96398123e-01 12 -5.25092817e+00 -4.78067847e+00 -5.09761408e+00 | -5.25092817e+00 -4.78067847e+00 -5.09761408e+00 13 -6.28119635e-01 8.59063585e-01 -7.35944363e-02 | -6.28119635e-01 8.59063585e-01 -7.35944363e-02 14 3.41572045e+00 -7.27925601e+00 4.87481040e+00 | 3.41572045e+00 -7.27925601e+00 4.87481040e+00 15 2.46332736e+00 1.12008709e+01 2.96398123e-01 | 2.46332736e+00 1.12008709e+01 2.96398123e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H Ni, PBC = TFF (Configuration in file "config-AlHNi-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)) = 22.373296637404742 2^p V(r_1,...,r_N) = 22.373296637404763 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 1.04989006e+01 -2.94755546e+01 -1.32744413e+01 | 1.04989006e+01 -2.94755546e+01 -1.32744413e+01 1 -2.25758075e+01 1.40021667e+01 -1.89856856e+01 | -2.25758075e+01 1.40021667e+01 -1.89856856e+01 2 -5.89756336e-01 -6.01454363e-01 1.56786152e+00 | -5.89756336e-01 -6.01454363e-01 1.56786152e+00 3 1.26666632e+01 1.60748423e+01 3.06922654e+01 | 1.26666632e+01 1.60748423e+01 3.06922654e+01 4 1.04989006e+01 -2.94755546e+01 -1.32744413e+01 | 1.04989006e+01 -2.94755546e+01 -1.32744413e+01 5 -2.25758075e+01 1.40021667e+01 -1.89856856e+01 | -2.25758075e+01 1.40021667e+01 -1.89856856e+01 6 -5.89756336e-01 -6.01454363e-01 1.56786152e+00 | -5.89756336e-01 -6.01454363e-01 1.56786152e+00 7 1.26666632e+01 1.60748423e+01 3.06922654e+01 | 1.26666632e+01 1.60748423e+01 3.06922654e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H Ni, PBC = FTT (Configuration in file "config-AlHNi-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)) = 6.597177740785307 2^p V(r_1,...,r_N) = 6.597177740785315 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 -2.18112199e+01 1.04766899e+01 3.56723992e+00 | -2.18112199e+01 1.04766899e+01 3.56723992e+00 1 1.30270324e+01 -1.77119770e+01 6.39641447e+00 | 1.30270324e+01 -1.77119770e+01 6.39641447e+00 2 1.02210381e+01 7.24682714e+00 -1.00293088e+01 | 1.02210381e+01 7.24682714e+00 -1.00293088e+01 3 -1.43685060e+00 -1.15399788e-02 6.56543605e-02 | -1.43685060e+00 -1.15399788e-02 6.56543605e-02 4 -2.18112199e+01 1.04766899e+01 3.56723992e+00 | -2.18112199e+01 1.04766899e+01 3.56723992e+00 5 1.30270324e+01 -1.77119770e+01 6.39641447e+00 | 1.30270324e+01 -1.77119770e+01 6.39641447e+00 6 1.02210381e+01 7.24682714e+00 -1.00293088e+01 | 1.02210381e+01 7.24682714e+00 -1.00293088e+01 7 -1.43685060e+00 -1.15399788e-02 6.56543605e-02 | -1.43685060e+00 -1.15399788e-02 6.56543605e-02 8 -2.18112199e+01 1.04766899e+01 3.56723992e+00 | -2.18112199e+01 1.04766899e+01 3.56723992e+00 9 1.30270324e+01 -1.77119770e+01 6.39641447e+00 | 1.30270324e+01 -1.77119770e+01 6.39641447e+00 10 1.02210381e+01 7.24682714e+00 -1.00293088e+01 | 1.02210381e+01 7.24682714e+00 -1.00293088e+01 11 -1.43685060e+00 -1.15399788e-02 6.56543605e-02 | -1.43685060e+00 -1.15399788e-02 6.56543605e-02 12 -2.18112199e+01 1.04766899e+01 3.56723992e+00 | -2.18112199e+01 1.04766899e+01 3.56723992e+00 13 1.30270324e+01 -1.77119770e+01 6.39641447e+00 | 1.30270324e+01 -1.77119770e+01 6.39641447e+00 14 1.02210381e+01 7.24682714e+00 -1.00293088e+01 | 1.02210381e+01 7.24682714e+00 -1.00293088e+01 15 -1.43685060e+00 -1.15399788e-02 6.56543605e-02 | -1.43685060e+00 -1.15399788e-02 6.56543605e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H Ni, PBC = FTF (Configuration in file "config-AlHNi-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)) = -8.824557332727052 2^p V(r_1,...,r_N) = -8.82455733272705 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 -1.23500414e+01 1.15329326e+00 -8.72643646e+00 | -1.23500414e+01 1.15329326e+00 -8.72643646e+00 1 5.31485540e+00 -3.55972252e+00 -4.78328362e+00 | 5.31485540e+00 -3.55972252e+00 -4.78328362e+00 2 7.86711882e+00 8.29008423e-01 1.27832247e+01 | 7.86711882e+00 8.29008423e-01 1.27832247e+01 3 -8.31932857e-01 1.57742084e+00 7.26495424e-01 | -8.31932857e-01 1.57742084e+00 7.26495424e-01 4 -1.23500414e+01 1.15329326e+00 -8.72643646e+00 | -1.23500414e+01 1.15329326e+00 -8.72643646e+00 5 5.31485540e+00 -3.55972252e+00 -4.78328362e+00 | 5.31485540e+00 -3.55972252e+00 -4.78328362e+00 6 7.86711882e+00 8.29008423e-01 1.27832247e+01 | 7.86711882e+00 8.29008423e-01 1.27832247e+01 7 -8.31932857e-01 1.57742084e+00 7.26495424e-01 | -8.31932857e-01 1.57742084e+00 7.26495424e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H Ni, PBC = FFT (Configuration in file "config-AlHNi-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)) = -1.4586247300481887 2^p V(r_1,...,r_N) = -1.4586247300481823 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 -3.64423504e+00 -1.81305786e+01 7.55224804e+00 | -3.64423504e+00 -1.81305786e+01 7.55224804e+00 1 1.18663708e+01 9.21638892e+00 -2.55863947e+00 | 1.18663708e+01 9.21638892e+00 -2.55863947e+00 2 2.02784333e+00 -1.91043083e+00 6.84156592e-01 | 2.02784333e+00 -1.91043083e+00 6.84156592e-01 3 -1.02499791e+01 1.08246205e+01 -5.67776516e+00 | -1.02499791e+01 1.08246205e+01 -5.67776516e+00 4 -3.64423504e+00 -1.81305786e+01 7.55224804e+00 | -3.64423504e+00 -1.81305786e+01 7.55224804e+00 5 1.18663708e+01 9.21638892e+00 -2.55863947e+00 | 1.18663708e+01 9.21638892e+00 -2.55863947e+00 6 2.02784333e+00 -1.91043083e+00 6.84156592e-01 | 2.02784333e+00 -1.91043083e+00 6.84156592e-01 7 -1.02499791e+01 1.08246205e+01 -5.67776516e+00 | -1.02499791e+01 1.08246205e+01 -5.67776516e+00 ------------------------------------------------------------------------------------------------------------------------ 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.