!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 Supported species : C H O V 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)) = -122.1940114374243 2^p V(r_1,...,r_N) = -122.19401143741428 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 -1.18311316e+00 4.70067108e+00 1.96064441e+00 | -1.18311316e+00 4.70067108e+00 1.96064441e+00 1 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 | 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 2 -1.97418342e+00 -1.34648646e+00 2.37637238e+00 | -1.97418342e+00 -1.34648646e+00 2.37637238e+00 3 -4.49667220e+00 1.06768844e+00 -1.58553806e+00 | -4.49667220e+00 1.06768844e+00 -1.58553806e+00 4 -1.18311316e+00 4.70067108e+00 1.96064441e+00 | -1.18311316e+00 4.70067108e+00 1.96064441e+00 5 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 | 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 6 -1.97418342e+00 -1.34648646e+00 2.37637238e+00 | -1.97418342e+00 -1.34648646e+00 2.37637238e+00 7 -4.49667220e+00 1.06768844e+00 -1.58553806e+00 | -4.49667220e+00 1.06768844e+00 -1.58553806e+00 8 -1.18311316e+00 4.70067108e+00 1.96064441e+00 | -1.18311316e+00 4.70067108e+00 1.96064441e+00 9 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 | 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 10 -1.97418342e+00 -1.34648646e+00 2.37637238e+00 | -1.97418342e+00 -1.34648646e+00 2.37637238e+00 11 -4.49667220e+00 1.06768844e+00 -1.58553806e+00 | -4.49667220e+00 1.06768844e+00 -1.58553806e+00 12 -1.18311316e+00 4.70067108e+00 1.96064441e+00 | -1.18311316e+00 4.70067108e+00 1.96064441e+00 13 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 | 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 14 -1.97418342e+00 -1.34648646e+00 2.37637238e+00 | -1.97418342e+00 -1.34648646e+00 2.37637238e+00 15 -4.49667220e+00 1.06768844e+00 -1.58553806e+00 | -4.49667220e+00 1.06768844e+00 -1.58553806e+00 16 -1.18311316e+00 4.70067108e+00 1.96064441e+00 | -1.18311316e+00 4.70067108e+00 1.96064441e+00 17 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 | 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 18 -1.97418342e+00 -1.34648646e+00 2.37637238e+00 | -1.97418342e+00 -1.34648646e+00 2.37637238e+00 19 -4.49667220e+00 1.06768844e+00 -1.58553806e+00 | -4.49667220e+00 1.06768844e+00 -1.58553806e+00 20 -1.18311316e+00 4.70067108e+00 1.96064441e+00 | -1.18311316e+00 4.70067108e+00 1.96064441e+00 21 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 | 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 22 -1.97418342e+00 -1.34648646e+00 2.37637238e+00 | -1.97418342e+00 -1.34648646e+00 2.37637238e+00 23 -4.49667220e+00 1.06768844e+00 -1.58553806e+00 | -4.49667220e+00 1.06768844e+00 -1.58553806e+00 24 -1.18311316e+00 4.70067108e+00 1.96064441e+00 | -1.18311316e+00 4.70067108e+00 1.96064441e+00 25 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 | 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 26 -1.97418342e+00 -1.34648646e+00 2.37637238e+00 | -1.97418342e+00 -1.34648646e+00 2.37637238e+00 27 -4.49667220e+00 1.06768844e+00 -1.58553806e+00 | -4.49667220e+00 1.06768844e+00 -1.58553806e+00 28 -1.18311316e+00 4.70067108e+00 1.96064441e+00 | -1.18311316e+00 4.70067108e+00 1.96064441e+00 29 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 | 7.65396878e+00 -4.42187307e+00 -2.75147872e+00 30 -1.97418342e+00 -1.34648646e+00 2.37637238e+00 | -1.97418342e+00 -1.34648646e+00 2.37637238e+00 31 -4.49667220e+00 1.06768844e+00 -1.58553806e+00 | -4.49667220e+00 1.06768844e+00 -1.58553806e+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)) = -43.0015249366118 2^p V(r_1,...,r_N) = -43.00152493661259 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 4.48297825e+00 -2.39002149e+00 1.58047339e+00 | 4.48297825e+00 -2.39002149e+00 1.58047339e+00 1 -1.03940432e+00 1.79488794e+00 2.15079690e+00 | -1.03940432e+00 1.79488794e+00 2.15079690e+00 2 -1.98304002e-02 1.74456251e+00 4.80408808e-02 | -1.98304002e-02 1.74456251e+00 4.80408808e-02 3 -3.42374354e+00 -1.14942896e+00 -3.77931117e+00 | -3.42374354e+00 -1.14942896e+00 -3.77931117e+00 4 4.48297825e+00 -2.39002149e+00 1.58047339e+00 | 4.48297825e+00 -2.39002149e+00 1.58047339e+00 5 -1.03940432e+00 1.79488794e+00 2.15079690e+00 | -1.03940432e+00 1.79488794e+00 2.15079690e+00 6 -1.98304002e-02 1.74456251e+00 4.80408808e-02 | -1.98304002e-02 1.74456251e+00 4.80408808e-02 7 -3.42374354e+00 -1.14942896e+00 -3.77931117e+00 | -3.42374354e+00 -1.14942896e+00 -3.77931117e+00 8 4.48297825e+00 -2.39002149e+00 1.58047339e+00 | 4.48297825e+00 -2.39002149e+00 1.58047339e+00 9 -1.03940432e+00 1.79488794e+00 2.15079690e+00 | -1.03940432e+00 1.79488794e+00 2.15079690e+00 10 -1.98304002e-02 1.74456251e+00 4.80408808e-02 | -1.98304002e-02 1.74456251e+00 4.80408808e-02 11 -3.42374354e+00 -1.14942896e+00 -3.77931117e+00 | -3.42374354e+00 -1.14942896e+00 -3.77931117e+00 12 4.48297825e+00 -2.39002149e+00 1.58047339e+00 | 4.48297825e+00 -2.39002149e+00 1.58047339e+00 13 -1.03940432e+00 1.79488794e+00 2.15079690e+00 | -1.03940432e+00 1.79488794e+00 2.15079690e+00 14 -1.98304002e-02 1.74456251e+00 4.80408808e-02 | -1.98304002e-02 1.74456251e+00 4.80408808e-02 15 -3.42374354e+00 -1.14942896e+00 -3.77931117e+00 | -3.42374354e+00 -1.14942896e+00 -3.77931117e+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)) = -46.006745796848406 2^p V(r_1,...,r_N) = -46.006745796848406 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 3.13506834e-01 1.07111748e+01 5.29730223e+00 | 3.13506834e-01 1.07111748e+01 5.29730223e+00 1 6.42585720e+00 -4.05511850e+00 4.53714846e-01 | 6.42585720e+00 -4.05511850e+00 4.53714846e-01 2 -4.61376966e-01 4.99531203e+00 5.97885888e-01 | -4.61376966e-01 4.99531203e+00 5.97885888e-01 3 -6.27798707e+00 -1.16513684e+01 -6.34890296e+00 | -6.27798707e+00 -1.16513684e+01 -6.34890296e+00 4 3.13506834e-01 1.07111748e+01 5.29730223e+00 | 3.13506834e-01 1.07111748e+01 5.29730223e+00 5 6.42585720e+00 -4.05511850e+00 4.53714846e-01 | 6.42585720e+00 -4.05511850e+00 4.53714846e-01 6 -4.61376966e-01 4.99531203e+00 5.97885888e-01 | -4.61376966e-01 4.99531203e+00 5.97885888e-01 7 -6.27798707e+00 -1.16513684e+01 -6.34890296e+00 | -6.27798707e+00 -1.16513684e+01 -6.34890296e+00 8 3.13506834e-01 1.07111748e+01 5.29730223e+00 | 3.13506834e-01 1.07111748e+01 5.29730223e+00 9 6.42585720e+00 -4.05511850e+00 4.53714846e-01 | 6.42585720e+00 -4.05511850e+00 4.53714846e-01 10 -4.61376966e-01 4.99531203e+00 5.97885888e-01 | -4.61376966e-01 4.99531203e+00 5.97885888e-01 11 -6.27798707e+00 -1.16513684e+01 -6.34890296e+00 | -6.27798707e+00 -1.16513684e+01 -6.34890296e+00 12 3.13506834e-01 1.07111748e+01 5.29730223e+00 | 3.13506834e-01 1.07111748e+01 5.29730223e+00 13 6.42585720e+00 -4.05511850e+00 4.53714846e-01 | 6.42585720e+00 -4.05511850e+00 4.53714846e-01 14 -4.61376966e-01 4.99531203e+00 5.97885888e-01 | -4.61376966e-01 4.99531203e+00 5.97885888e-01 15 -6.27798707e+00 -1.16513684e+01 -6.34890296e+00 | -6.27798707e+00 -1.16513684e+01 -6.34890296e+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)) = -19.42759269303175 2^p V(r_1,...,r_N) = -19.42759269303176 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 -2.49885631e+00 4.14293232e-01 4.54815934e+00 | -2.49885631e+00 4.14293232e-01 4.54815934e+00 1 3.18809297e+00 3.07487229e+00 1.42713511e+00 | 3.18809297e+00 3.07487229e+00 1.42713511e+00 2 -5.59578103e+00 4.54856956e+00 -1.08773239e+00 | -5.59578103e+00 4.54856956e+00 -1.08773239e+00 3 4.90654437e+00 -8.03773508e+00 -4.88756205e+00 | 4.90654437e+00 -8.03773508e+00 -4.88756205e+00 4 -2.49885631e+00 4.14293232e-01 4.54815934e+00 | -2.49885631e+00 4.14293232e-01 4.54815934e+00 5 3.18809297e+00 3.07487229e+00 1.42713511e+00 | 3.18809297e+00 3.07487229e+00 1.42713511e+00 6 -5.59578103e+00 4.54856956e+00 -1.08773239e+00 | -5.59578103e+00 4.54856956e+00 -1.08773239e+00 7 4.90654437e+00 -8.03773508e+00 -4.88756205e+00 | 4.90654437e+00 -8.03773508e+00 -4.88756205e+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)) = -45.71069163182773 2^p V(r_1,...,r_N) = -45.710691631827295 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 6.43406185e+00 -2.35300246e+00 6.48873077e-01 | 6.43406185e+00 -2.35300246e+00 6.48873077e-01 1 -8.84466754e+00 7.85316932e+00 -2.46902833e-01 | -8.84466754e+00 7.85316932e+00 -2.46902833e-01 2 1.00850578e+00 -1.95462766e+00 2.89167953e+00 | 1.00850578e+00 -1.95462766e+00 2.89167953e+00 3 1.40209991e+00 -3.54553920e+00 -3.29364978e+00 | 1.40209991e+00 -3.54553920e+00 -3.29364978e+00 4 6.43406185e+00 -2.35300246e+00 6.48873077e-01 | 6.43406185e+00 -2.35300246e+00 6.48873077e-01 5 -8.84466754e+00 7.85316932e+00 -2.46902833e-01 | -8.84466754e+00 7.85316932e+00 -2.46902833e-01 6 1.00850578e+00 -1.95462766e+00 2.89167953e+00 | 1.00850578e+00 -1.95462766e+00 2.89167953e+00 7 1.40209991e+00 -3.54553920e+00 -3.29364978e+00 | 1.40209991e+00 -3.54553920e+00 -3.29364978e+00 8 6.43406185e+00 -2.35300246e+00 6.48873077e-01 | 6.43406185e+00 -2.35300246e+00 6.48873077e-01 9 -8.84466754e+00 7.85316932e+00 -2.46902833e-01 | -8.84466754e+00 7.85316932e+00 -2.46902833e-01 10 1.00850578e+00 -1.95462766e+00 2.89167953e+00 | 1.00850578e+00 -1.95462766e+00 2.89167953e+00 11 1.40209991e+00 -3.54553920e+00 -3.29364978e+00 | 1.40209991e+00 -3.54553920e+00 -3.29364978e+00 12 6.43406185e+00 -2.35300246e+00 6.48873077e-01 | 6.43406185e+00 -2.35300246e+00 6.48873077e-01 13 -8.84466754e+00 7.85316932e+00 -2.46902833e-01 | -8.84466754e+00 7.85316932e+00 -2.46902833e-01 14 1.00850578e+00 -1.95462766e+00 2.89167953e+00 | 1.00850578e+00 -1.95462766e+00 2.89167953e+00 15 1.40209991e+00 -3.54553920e+00 -3.29364978e+00 | 1.40209991e+00 -3.54553920e+00 -3.29364978e+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)) = -21.98212514567808 2^p V(r_1,...,r_N) = -21.98212514567813 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 7.03561815e+00 -2.63910484e+00 3.78457042e+00 | 7.03561815e+00 -2.63910484e+00 3.78457042e+00 1 -4.68061424e+00 5.93017819e+00 4.86428908e+00 | -4.68061424e+00 5.93017819e+00 4.86428908e+00 2 -8.20215394e+00 -9.41684620e-01 -6.64945977e+00 | -8.20215394e+00 -9.41684620e-01 -6.64945977e+00 3 5.84715004e+00 -2.34938874e+00 -1.99939973e+00 | 5.84715004e+00 -2.34938874e+00 -1.99939973e+00 4 7.03561815e+00 -2.63910484e+00 3.78457042e+00 | 7.03561815e+00 -2.63910484e+00 3.78457042e+00 5 -4.68061424e+00 5.93017819e+00 4.86428908e+00 | -4.68061424e+00 5.93017819e+00 4.86428908e+00 6 -8.20215394e+00 -9.41684620e-01 -6.64945977e+00 | -8.20215394e+00 -9.41684620e-01 -6.64945977e+00 7 5.84715004e+00 -2.34938874e+00 -1.99939973e+00 | 5.84715004e+00 -2.34938874e+00 -1.99939973e+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)) = -19.459013194044868 2^p V(r_1,...,r_N) = -19.459013194044918 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 2.94642225e+00 1.86139193e+00 1.34132659e+00 | 2.94642225e+00 1.86139193e+00 1.34132659e+00 1 -2.39050161e+00 -1.17384630e+01 -1.03240042e+01 | -2.39050161e+00 -1.17384630e+01 -1.03240042e+01 2 -1.98288579e+00 1.14159872e+01 1.05830433e+01 | -1.98288579e+00 1.14159872e+01 1.05830433e+01 3 1.42696514e+00 -1.53891611e+00 -1.60036570e+00 | 1.42696514e+00 -1.53891611e+00 -1.60036570e+00 4 2.94642225e+00 1.86139193e+00 1.34132659e+00 | 2.94642225e+00 1.86139193e+00 1.34132659e+00 5 -2.39050161e+00 -1.17384630e+01 -1.03240042e+01 | -2.39050161e+00 -1.17384630e+01 -1.03240042e+01 6 -1.98288579e+00 1.14159872e+01 1.05830433e+01 | -1.98288579e+00 1.14159872e+01 1.05830433e+01 7 1.42696514e+00 -1.53891611e+00 -1.60036570e+00 | 1.42696514e+00 -1.53891611e+00 -1.60036570e+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)) = -2.733711128369865 2^p V(r_1,...,r_N) = -2.7337111283699316 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 1.55252239e+00 7.97557901e-01 7.87508437e-01 | 1.55252239e+00 7.97557901e-01 7.87508437e-01 1 -1.70935505e+00 -9.70910118e-01 1.18851421e+00 | -1.70935505e+00 -9.70910118e-01 1.18851421e+00 2 -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 | -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 3 2.13990407e+00 9.61912478e-01 -1.09628174e+00 | 2.13990407e+00 9.61912478e-01 -1.09628174e+00 4 1.55252239e+00 7.97557901e-01 7.87508437e-01 | 1.55252239e+00 7.97557901e-01 7.87508437e-01 5 -1.70935505e+00 -9.70910118e-01 1.18851421e+00 | -1.70935505e+00 -9.70910118e-01 1.18851421e+00 6 -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 | -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 7 2.13990407e+00 9.61912478e-01 -1.09628174e+00 | 2.13990407e+00 9.61912478e-01 -1.09628174e+00 8 1.55252239e+00 7.97557901e-01 7.87508437e-01 | 1.55252239e+00 7.97557901e-01 7.87508437e-01 9 -1.70935505e+00 -9.70910118e-01 1.18851421e+00 | -1.70935505e+00 -9.70910118e-01 1.18851421e+00 10 -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 | -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 11 2.13990407e+00 9.61912478e-01 -1.09628174e+00 | 2.13990407e+00 9.61912478e-01 -1.09628174e+00 12 1.55252239e+00 7.97557901e-01 7.87508437e-01 | 1.55252239e+00 7.97557901e-01 7.87508437e-01 13 -1.70935505e+00 -9.70910118e-01 1.18851421e+00 | -1.70935505e+00 -9.70910118e-01 1.18851421e+00 14 -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 | -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 15 2.13990407e+00 9.61912478e-01 -1.09628174e+00 | 2.13990407e+00 9.61912478e-01 -1.09628174e+00 16 1.55252239e+00 7.97557901e-01 7.87508437e-01 | 1.55252239e+00 7.97557901e-01 7.87508437e-01 17 -1.70935505e+00 -9.70910118e-01 1.18851421e+00 | -1.70935505e+00 -9.70910118e-01 1.18851421e+00 18 -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 | -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 19 2.13990407e+00 9.61912478e-01 -1.09628174e+00 | 2.13990407e+00 9.61912478e-01 -1.09628174e+00 20 1.55252239e+00 7.97557901e-01 7.87508437e-01 | 1.55252239e+00 7.97557901e-01 7.87508437e-01 21 -1.70935505e+00 -9.70910118e-01 1.18851421e+00 | -1.70935505e+00 -9.70910118e-01 1.18851421e+00 22 -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 | -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 23 2.13990407e+00 9.61912478e-01 -1.09628174e+00 | 2.13990407e+00 9.61912478e-01 -1.09628174e+00 24 1.55252239e+00 7.97557901e-01 7.87508437e-01 | 1.55252239e+00 7.97557901e-01 7.87508437e-01 25 -1.70935505e+00 -9.70910118e-01 1.18851421e+00 | -1.70935505e+00 -9.70910118e-01 1.18851421e+00 26 -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 | -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 27 2.13990407e+00 9.61912478e-01 -1.09628174e+00 | 2.13990407e+00 9.61912478e-01 -1.09628174e+00 28 1.55252239e+00 7.97557901e-01 7.87508437e-01 | 1.55252239e+00 7.97557901e-01 7.87508437e-01 29 -1.70935505e+00 -9.70910118e-01 1.18851421e+00 | -1.70935505e+00 -9.70910118e-01 1.18851421e+00 30 -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 | -1.98307141e+00 -7.88560261e-01 -8.79740903e-01 31 2.13990407e+00 9.61912478e-01 -1.09628174e+00 | 2.13990407e+00 9.61912478e-01 -1.09628174e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -4.667481827302352 2^p V(r_1,...,r_N) = -4.667481827302449 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 1.26118601e+00 8.93362870e-01 1.17933466e+00 | 1.26118601e+00 8.93362870e-01 1.17933466e+00 1 -2.36647573e+00 -1.88889603e+00 2.74515455e+00 | -2.36647573e+00 -1.88889603e+00 2.74515455e+00 2 -1.27165975e+00 1.75811417e+00 -1.98945748e+00 | -1.27165975e+00 1.75811417e+00 -1.98945748e+00 3 2.37694947e+00 -7.62581013e-01 -1.93503172e+00 | 2.37694947e+00 -7.62581013e-01 -1.93503172e+00 4 1.26118601e+00 8.93362870e-01 1.17933466e+00 | 1.26118601e+00 8.93362870e-01 1.17933466e+00 5 -2.36647573e+00 -1.88889603e+00 2.74515455e+00 | -2.36647573e+00 -1.88889603e+00 2.74515455e+00 6 -1.27165975e+00 1.75811417e+00 -1.98945748e+00 | -1.27165975e+00 1.75811417e+00 -1.98945748e+00 7 2.37694947e+00 -7.62581013e-01 -1.93503172e+00 | 2.37694947e+00 -7.62581013e-01 -1.93503172e+00 8 1.26118601e+00 8.93362870e-01 1.17933466e+00 | 1.26118601e+00 8.93362870e-01 1.17933466e+00 9 -2.36647573e+00 -1.88889603e+00 2.74515455e+00 | -2.36647573e+00 -1.88889603e+00 2.74515455e+00 10 -1.27165975e+00 1.75811417e+00 -1.98945748e+00 | -1.27165975e+00 1.75811417e+00 -1.98945748e+00 11 2.37694947e+00 -7.62581013e-01 -1.93503172e+00 | 2.37694947e+00 -7.62581013e-01 -1.93503172e+00 12 1.26118601e+00 8.93362870e-01 1.17933466e+00 | 1.26118601e+00 8.93362870e-01 1.17933466e+00 13 -2.36647573e+00 -1.88889603e+00 2.74515455e+00 | -2.36647573e+00 -1.88889603e+00 2.74515455e+00 14 -1.27165975e+00 1.75811417e+00 -1.98945748e+00 | -1.27165975e+00 1.75811417e+00 -1.98945748e+00 15 2.37694947e+00 -7.62581013e-01 -1.93503172e+00 | 2.37694947e+00 -7.62581013e-01 -1.93503172e+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)) = -2.53540877151028 2^p V(r_1,...,r_N) = -2.535408771510266 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 -3.59335213e-01 1.97957550e+00 1.30747855e+00 | -3.59335213e-01 1.97957550e+00 1.30747855e+00 1 1.64430263e+00 -1.57289043e+00 4.42935866e-02 | 1.64430263e+00 -1.57289043e+00 4.42935866e-02 2 -1.94423995e+00 1.28548746e+00 -9.69326336e-01 | -1.94423995e+00 1.28548746e+00 -9.69326336e-01 3 6.59272540e-01 -1.69217253e+00 -3.82445800e-01 | 6.59272540e-01 -1.69217253e+00 -3.82445800e-01 4 -3.59335213e-01 1.97957550e+00 1.30747855e+00 | -3.59335213e-01 1.97957550e+00 1.30747855e+00 5 1.64430263e+00 -1.57289043e+00 4.42935866e-02 | 1.64430263e+00 -1.57289043e+00 4.42935866e-02 6 -1.94423995e+00 1.28548746e+00 -9.69326336e-01 | -1.94423995e+00 1.28548746e+00 -9.69326336e-01 7 6.59272540e-01 -1.69217253e+00 -3.82445800e-01 | 6.59272540e-01 -1.69217253e+00 -3.82445800e-01 8 -3.59335213e-01 1.97957550e+00 1.30747855e+00 | -3.59335213e-01 1.97957550e+00 1.30747855e+00 9 1.64430263e+00 -1.57289043e+00 4.42935866e-02 | 1.64430263e+00 -1.57289043e+00 4.42935866e-02 10 -1.94423995e+00 1.28548746e+00 -9.69326336e-01 | -1.94423995e+00 1.28548746e+00 -9.69326336e-01 11 6.59272540e-01 -1.69217253e+00 -3.82445800e-01 | 6.59272540e-01 -1.69217253e+00 -3.82445800e-01 12 -3.59335213e-01 1.97957550e+00 1.30747855e+00 | -3.59335213e-01 1.97957550e+00 1.30747855e+00 13 1.64430263e+00 -1.57289043e+00 4.42935866e-02 | 1.64430263e+00 -1.57289043e+00 4.42935866e-02 14 -1.94423995e+00 1.28548746e+00 -9.69326336e-01 | -1.94423995e+00 1.28548746e+00 -9.69326336e-01 15 6.59272540e-01 -1.69217253e+00 -3.82445800e-01 | 6.59272540e-01 -1.69217253e+00 -3.82445800e-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)) = -1.3318337417602235 2^p V(r_1,...,r_N) = -1.3318337417602202 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 1.39551876e-01 8.09525808e-01 8.39235767e-01 | 1.39551876e-01 8.09525808e-01 8.39235767e-01 1 8.36019577e-01 -5.16408368e-01 9.56178498e-01 | 8.36019577e-01 -5.16408368e-01 9.56178498e-01 2 1.97246502e+00 1.91505394e+00 -6.26664644e-01 | 1.97246502e+00 1.91505394e+00 -6.26664644e-01 3 -2.94803648e+00 -2.20817138e+00 -1.16874962e+00 | -2.94803648e+00 -2.20817138e+00 -1.16874962e+00 4 1.39551876e-01 8.09525808e-01 8.39235767e-01 | 1.39551876e-01 8.09525808e-01 8.39235767e-01 5 8.36019577e-01 -5.16408368e-01 9.56178498e-01 | 8.36019577e-01 -5.16408368e-01 9.56178498e-01 6 1.97246502e+00 1.91505394e+00 -6.26664644e-01 | 1.97246502e+00 1.91505394e+00 -6.26664644e-01 7 -2.94803648e+00 -2.20817138e+00 -1.16874962e+00 | -2.94803648e+00 -2.20817138e+00 -1.16874962e+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)) = -0.31943279373983346 2^p V(r_1,...,r_N) = -0.31943279373982575 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 6.95596017e-01 -4.69426721e-01 -5.35021802e-02 | 6.95596017e-01 -4.69426721e-01 -5.35021802e-02 1 -8.10474274e-01 1.44198442e+00 1.01604727e+00 | -8.10474274e-01 1.44198442e+00 1.01604727e+00 2 -5.16350272e-01 -5.18810510e-01 -9.20005378e-01 | -5.16350272e-01 -5.18810510e-01 -9.20005378e-01 3 6.31228529e-01 -4.53747193e-01 -4.25397147e-02 | 6.31228529e-01 -4.53747193e-01 -4.25397147e-02 4 6.95596017e-01 -4.69426721e-01 -5.35021802e-02 | 6.95596017e-01 -4.69426721e-01 -5.35021802e-02 5 -8.10474274e-01 1.44198442e+00 1.01604727e+00 | -8.10474274e-01 1.44198442e+00 1.01604727e+00 6 -5.16350272e-01 -5.18810510e-01 -9.20005378e-01 | -5.16350272e-01 -5.18810510e-01 -9.20005378e-01 7 6.31228529e-01 -4.53747193e-01 -4.25397147e-02 | 6.31228529e-01 -4.53747193e-01 -4.25397147e-02 8 6.95596017e-01 -4.69426721e-01 -5.35021802e-02 | 6.95596017e-01 -4.69426721e-01 -5.35021802e-02 9 -8.10474274e-01 1.44198442e+00 1.01604727e+00 | -8.10474274e-01 1.44198442e+00 1.01604727e+00 10 -5.16350272e-01 -5.18810510e-01 -9.20005378e-01 | -5.16350272e-01 -5.18810510e-01 -9.20005378e-01 11 6.31228529e-01 -4.53747193e-01 -4.25397147e-02 | 6.31228529e-01 -4.53747193e-01 -4.25397147e-02 12 6.95596017e-01 -4.69426721e-01 -5.35021802e-02 | 6.95596017e-01 -4.69426721e-01 -5.35021802e-02 13 -8.10474274e-01 1.44198442e+00 1.01604727e+00 | -8.10474274e-01 1.44198442e+00 1.01604727e+00 14 -5.16350272e-01 -5.18810510e-01 -9.20005378e-01 | -5.16350272e-01 -5.18810510e-01 -9.20005378e-01 15 6.31228529e-01 -4.53747193e-01 -4.25397147e-02 | 6.31228529e-01 -4.53747193e-01 -4.25397147e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -2.144190098777385 2^p V(r_1,...,r_N) = -2.144190098777384 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 1.27658168e+00 -9.85528877e-01 8.12165267e-01 | 1.27658168e+00 -9.85528877e-01 8.12165267e-01 1 -2.87101396e+00 6.72650953e-01 1.87940311e+00 | -2.87101396e+00 6.72650953e-01 1.87940311e+00 2 -1.35793999e+00 1.15940309e+00 -5.47517432e-01 | -1.35793999e+00 1.15940309e+00 -5.47517432e-01 3 2.95237227e+00 -8.46525170e-01 -2.14405095e+00 | 2.95237227e+00 -8.46525170e-01 -2.14405095e+00 4 1.27658168e+00 -9.85528877e-01 8.12165267e-01 | 1.27658168e+00 -9.85528877e-01 8.12165267e-01 5 -2.87101396e+00 6.72650953e-01 1.87940311e+00 | -2.87101396e+00 6.72650953e-01 1.87940311e+00 6 -1.35793999e+00 1.15940309e+00 -5.47517432e-01 | -1.35793999e+00 1.15940309e+00 -5.47517432e-01 7 2.95237227e+00 -8.46525170e-01 -2.14405095e+00 | 2.95237227e+00 -8.46525170e-01 -2.14405095e+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)) = -0.8379727557697672 2^p V(r_1,...,r_N) = -0.8379727557697668 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 1.70287333e+00 9.04009426e-01 -1.10175207e+00 | 1.70287333e+00 9.04009426e-01 -1.10175207e+00 1 -1.39271837e+00 -1.61619290e+00 -1.54492857e+00 | -1.39271837e+00 -1.61619290e+00 -1.54492857e+00 2 -1.54599680e+00 1.28597363e+00 1.72094417e+00 | -1.54599680e+00 1.28597363e+00 1.72094417e+00 3 1.23584184e+00 -5.73790152e-01 9.25736459e-01 | 1.23584184e+00 -5.73790152e-01 9.25736459e-01 4 1.70287333e+00 9.04009426e-01 -1.10175207e+00 | 1.70287333e+00 9.04009426e-01 -1.10175207e+00 5 -1.39271837e+00 -1.61619290e+00 -1.54492857e+00 | -1.39271837e+00 -1.61619290e+00 -1.54492857e+00 6 -1.54599680e+00 1.28597363e+00 1.72094417e+00 | -1.54599680e+00 1.28597363e+00 1.72094417e+00 7 1.23584184e+00 -5.73790152e-01 9.25736459e-01 | 1.23584184e+00 -5.73790152e-01 9.25736459e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 35.89613913042642 2^p V(r_1,...,r_N) = 35.89613913042635 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 -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 | -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 1 -3.58028053e+00 2.63846845e+00 3.85815874e+00 | -3.58028053e+00 2.63846845e+00 3.85815874e+00 2 6.67411093e-02 -6.34751969e-01 1.40132544e+00 | 6.67411093e-02 -6.34751969e-01 1.40132544e+00 3 3.85818173e+00 5.00030606e-01 -1.94716971e+00 | 3.85818173e+00 5.00030606e-01 -1.94716971e+00 4 -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 | -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 5 -3.58028053e+00 2.63846845e+00 3.85815874e+00 | -3.58028053e+00 2.63846845e+00 3.85815874e+00 6 6.67411093e-02 -6.34751969e-01 1.40132544e+00 | 6.67411093e-02 -6.34751969e-01 1.40132544e+00 7 3.85818173e+00 5.00030606e-01 -1.94716971e+00 | 3.85818173e+00 5.00030606e-01 -1.94716971e+00 8 -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 | -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 9 -3.58028053e+00 2.63846845e+00 3.85815874e+00 | -3.58028053e+00 2.63846845e+00 3.85815874e+00 10 6.67411093e-02 -6.34751969e-01 1.40132544e+00 | 6.67411093e-02 -6.34751969e-01 1.40132544e+00 11 3.85818173e+00 5.00030606e-01 -1.94716971e+00 | 3.85818173e+00 5.00030606e-01 -1.94716971e+00 12 -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 | -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 13 -3.58028053e+00 2.63846845e+00 3.85815874e+00 | -3.58028053e+00 2.63846845e+00 3.85815874e+00 14 6.67411093e-02 -6.34751969e-01 1.40132544e+00 | 6.67411093e-02 -6.34751969e-01 1.40132544e+00 15 3.85818173e+00 5.00030606e-01 -1.94716971e+00 | 3.85818173e+00 5.00030606e-01 -1.94716971e+00 16 -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 | -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 17 -3.58028053e+00 2.63846845e+00 3.85815874e+00 | -3.58028053e+00 2.63846845e+00 3.85815874e+00 18 6.67411093e-02 -6.34751969e-01 1.40132544e+00 | 6.67411093e-02 -6.34751969e-01 1.40132544e+00 19 3.85818173e+00 5.00030606e-01 -1.94716971e+00 | 3.85818173e+00 5.00030606e-01 -1.94716971e+00 20 -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 | -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 21 -3.58028053e+00 2.63846845e+00 3.85815874e+00 | -3.58028053e+00 2.63846845e+00 3.85815874e+00 22 6.67411093e-02 -6.34751969e-01 1.40132544e+00 | 6.67411093e-02 -6.34751969e-01 1.40132544e+00 23 3.85818173e+00 5.00030606e-01 -1.94716971e+00 | 3.85818173e+00 5.00030606e-01 -1.94716971e+00 24 -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 | -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 25 -3.58028053e+00 2.63846845e+00 3.85815874e+00 | -3.58028053e+00 2.63846845e+00 3.85815874e+00 26 6.67411093e-02 -6.34751969e-01 1.40132544e+00 | 6.67411093e-02 -6.34751969e-01 1.40132544e+00 27 3.85818173e+00 5.00030606e-01 -1.94716971e+00 | 3.85818173e+00 5.00030606e-01 -1.94716971e+00 28 -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 | -3.44642309e-01 -2.50374709e+00 -3.31231447e+00 29 -3.58028053e+00 2.63846845e+00 3.85815874e+00 | -3.58028053e+00 2.63846845e+00 3.85815874e+00 30 6.67411093e-02 -6.34751969e-01 1.40132544e+00 | 6.67411093e-02 -6.34751969e-01 1.40132544e+00 31 3.85818173e+00 5.00030606e-01 -1.94716971e+00 | 3.85818173e+00 5.00030606e-01 -1.94716971e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 7.158296974980327 2^p V(r_1,...,r_N) = 7.158296974980305 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 -5.16057077e+00 -2.52399506e+00 -2.14676596e+00 | -5.16057077e+00 -2.52399506e+00 -2.14676596e+00 1 4.93775763e+00 2.89440143e+00 -3.77555131e+00 | 4.93775763e+00 2.89440143e+00 -3.77555131e+00 2 -3.51536092e+00 3.90540215e+00 1.71173154e+00 | -3.51536092e+00 3.90540215e+00 1.71173154e+00 3 3.73817406e+00 -4.27580851e+00 4.21058573e+00 | 3.73817406e+00 -4.27580851e+00 4.21058573e+00 4 -5.16057077e+00 -2.52399506e+00 -2.14676596e+00 | -5.16057077e+00 -2.52399506e+00 -2.14676596e+00 5 4.93775763e+00 2.89440143e+00 -3.77555131e+00 | 4.93775763e+00 2.89440143e+00 -3.77555131e+00 6 -3.51536092e+00 3.90540215e+00 1.71173154e+00 | -3.51536092e+00 3.90540215e+00 1.71173154e+00 7 3.73817406e+00 -4.27580851e+00 4.21058573e+00 | 3.73817406e+00 -4.27580851e+00 4.21058573e+00 8 -5.16057077e+00 -2.52399506e+00 -2.14676596e+00 | -5.16057077e+00 -2.52399506e+00 -2.14676596e+00 9 4.93775763e+00 2.89440143e+00 -3.77555131e+00 | 4.93775763e+00 2.89440143e+00 -3.77555131e+00 10 -3.51536092e+00 3.90540215e+00 1.71173154e+00 | -3.51536092e+00 3.90540215e+00 1.71173154e+00 11 3.73817406e+00 -4.27580851e+00 4.21058573e+00 | 3.73817406e+00 -4.27580851e+00 4.21058573e+00 12 -5.16057077e+00 -2.52399506e+00 -2.14676596e+00 | -5.16057077e+00 -2.52399506e+00 -2.14676596e+00 13 4.93775763e+00 2.89440143e+00 -3.77555131e+00 | 4.93775763e+00 2.89440143e+00 -3.77555131e+00 14 -3.51536092e+00 3.90540215e+00 1.71173154e+00 | -3.51536092e+00 3.90540215e+00 1.71173154e+00 15 3.73817406e+00 -4.27580851e+00 4.21058573e+00 | 3.73817406e+00 -4.27580851e+00 4.21058573e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 12.506242821872474 2^p V(r_1,...,r_N) = 12.506242821872483 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 -8.39152376e-01 -2.64383658e+00 -8.19028988e-01 | -8.39152376e-01 -2.64383658e+00 -8.19028988e-01 1 -1.02695913e+00 2.68141994e+00 5.37112261e-01 | -1.02695913e+00 2.68141994e+00 5.37112261e-01 2 1.15218660e+00 -2.31730045e+00 7.67053780e-01 | 1.15218660e+00 -2.31730045e+00 7.67053780e-01 3 7.13924905e-01 2.27971709e+00 -4.85137054e-01 | 7.13924905e-01 2.27971709e+00 -4.85137054e-01 4 -8.39152376e-01 -2.64383658e+00 -8.19028988e-01 | -8.39152376e-01 -2.64383658e+00 -8.19028988e-01 5 -1.02695913e+00 2.68141994e+00 5.37112261e-01 | -1.02695913e+00 2.68141994e+00 5.37112261e-01 6 1.15218660e+00 -2.31730045e+00 7.67053780e-01 | 1.15218660e+00 -2.31730045e+00 7.67053780e-01 7 7.13924905e-01 2.27971709e+00 -4.85137054e-01 | 7.13924905e-01 2.27971709e+00 -4.85137054e-01 8 -8.39152376e-01 -2.64383658e+00 -8.19028988e-01 | -8.39152376e-01 -2.64383658e+00 -8.19028988e-01 9 -1.02695913e+00 2.68141994e+00 5.37112261e-01 | -1.02695913e+00 2.68141994e+00 5.37112261e-01 10 1.15218660e+00 -2.31730045e+00 7.67053780e-01 | 1.15218660e+00 -2.31730045e+00 7.67053780e-01 11 7.13924905e-01 2.27971709e+00 -4.85137054e-01 | 7.13924905e-01 2.27971709e+00 -4.85137054e-01 12 -8.39152376e-01 -2.64383658e+00 -8.19028988e-01 | -8.39152376e-01 -2.64383658e+00 -8.19028988e-01 13 -1.02695913e+00 2.68141994e+00 5.37112261e-01 | -1.02695913e+00 2.68141994e+00 5.37112261e-01 14 1.15218660e+00 -2.31730045e+00 7.67053780e-01 | 1.15218660e+00 -2.31730045e+00 7.67053780e-01 15 7.13924905e-01 2.27971709e+00 -4.85137054e-01 | 7.13924905e-01 2.27971709e+00 -4.85137054e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = 1.9627818974485294 2^p V(r_1,...,r_N) = 1.962781897448529 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 -5.97695036e+00 7.42901280e-01 1.79628153e-01 | -5.97695036e+00 7.42901280e-01 1.79628153e-01 1 2.41801132e+00 5.75997324e+00 -3.57839491e+00 | 2.41801132e+00 5.75997324e+00 -3.57839491e+00 2 -1.48588061e+00 6.47906718e-01 5.69979772e+00 | -1.48588061e+00 6.47906718e-01 5.69979772e+00 3 5.04481965e+00 -7.15078124e+00 -2.30103096e+00 | 5.04481965e+00 -7.15078124e+00 -2.30103096e+00 4 -5.97695036e+00 7.42901280e-01 1.79628153e-01 | -5.97695036e+00 7.42901280e-01 1.79628153e-01 5 2.41801132e+00 5.75997324e+00 -3.57839491e+00 | 2.41801132e+00 5.75997324e+00 -3.57839491e+00 6 -1.48588061e+00 6.47906718e-01 5.69979772e+00 | -1.48588061e+00 6.47906718e-01 5.69979772e+00 7 5.04481965e+00 -7.15078124e+00 -2.30103096e+00 | 5.04481965e+00 -7.15078124e+00 -2.30103096e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 16.94500050712331 2^p V(r_1,...,r_N) = 16.94500050712337 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 -5.53227263e+00 -5.21589569e+00 -6.25649721e+00 | -5.53227263e+00 -5.21589569e+00 -6.25649721e+00 1 6.10262644e+00 3.89502524e+00 -3.78998571e+00 | 6.10262644e+00 3.89502524e+00 -3.78998571e+00 2 7.73685392e+00 -4.10892527e+00 4.84204610e+00 | 7.73685392e+00 -4.10892527e+00 4.84204610e+00 3 -8.30720773e+00 5.42979573e+00 5.20443683e+00 | -8.30720773e+00 5.42979573e+00 5.20443683e+00 4 -5.53227263e+00 -5.21589569e+00 -6.25649721e+00 | -5.53227263e+00 -5.21589569e+00 -6.25649721e+00 5 6.10262644e+00 3.89502524e+00 -3.78998571e+00 | 6.10262644e+00 3.89502524e+00 -3.78998571e+00 6 7.73685392e+00 -4.10892527e+00 4.84204610e+00 | 7.73685392e+00 -4.10892527e+00 4.84204610e+00 7 -8.30720773e+00 5.42979573e+00 5.20443683e+00 | -8.30720773e+00 5.42979573e+00 5.20443683e+00 8 -5.53227263e+00 -5.21589569e+00 -6.25649721e+00 | -5.53227263e+00 -5.21589569e+00 -6.25649721e+00 9 6.10262644e+00 3.89502524e+00 -3.78998571e+00 | 6.10262644e+00 3.89502524e+00 -3.78998571e+00 10 7.73685392e+00 -4.10892527e+00 4.84204610e+00 | 7.73685392e+00 -4.10892527e+00 4.84204610e+00 11 -8.30720773e+00 5.42979573e+00 5.20443683e+00 | -8.30720773e+00 5.42979573e+00 5.20443683e+00 12 -5.53227263e+00 -5.21589569e+00 -6.25649721e+00 | -5.53227263e+00 -5.21589569e+00 -6.25649721e+00 13 6.10262644e+00 3.89502524e+00 -3.78998571e+00 | 6.10262644e+00 3.89502524e+00 -3.78998571e+00 14 7.73685392e+00 -4.10892527e+00 4.84204610e+00 | 7.73685392e+00 -4.10892527e+00 4.84204610e+00 15 -8.30720773e+00 5.42979573e+00 5.20443683e+00 | -8.30720773e+00 5.42979573e+00 5.20443683e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = 3.258983618793318 2^p V(r_1,...,r_N) = 3.258983618793316 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 -1.63137073e+00 -2.42344249e-01 -1.80093636e+00 | -1.63137073e+00 -2.42344249e-01 -1.80093636e+00 1 1.21555804e+00 -6.60451122e-01 -3.72339344e-01 | 1.21555804e+00 -6.60451122e-01 -3.72339344e-01 2 1.29895499e+00 1.09236216e+00 8.20889000e-01 | 1.29895499e+00 1.09236216e+00 8.20889000e-01 3 -8.83142297e-01 -1.89566785e-01 1.35238670e+00 | -8.83142297e-01 -1.89566785e-01 1.35238670e+00 4 -1.63137073e+00 -2.42344249e-01 -1.80093636e+00 | -1.63137073e+00 -2.42344249e-01 -1.80093636e+00 5 1.21555804e+00 -6.60451122e-01 -3.72339344e-01 | 1.21555804e+00 -6.60451122e-01 -3.72339344e-01 6 1.29895499e+00 1.09236216e+00 8.20889000e-01 | 1.29895499e+00 1.09236216e+00 8.20889000e-01 7 -8.83142297e-01 -1.89566785e-01 1.35238670e+00 | -8.83142297e-01 -1.89566785e-01 1.35238670e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = 4.542378827137968 2^p V(r_1,...,r_N) = 4.54237882713797 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 -3.86250473e+00 4.64600776e+00 6.82146786e+00 | -3.86250473e+00 4.64600776e+00 6.82146786e+00 1 3.17397287e+00 4.46631824e+00 -1.27336172e+00 | 3.17397287e+00 4.46631824e+00 -1.27336172e+00 2 2.90991693e+00 -2.71861703e+00 2.23882030e+00 | 2.90991693e+00 -2.71861703e+00 2.23882030e+00 3 -2.22138507e+00 -6.39370897e+00 -7.78692644e+00 | -2.22138507e+00 -6.39370897e+00 -7.78692644e+00 4 -3.86250473e+00 4.64600776e+00 6.82146786e+00 | -3.86250473e+00 4.64600776e+00 6.82146786e+00 5 3.17397287e+00 4.46631824e+00 -1.27336172e+00 | 3.17397287e+00 4.46631824e+00 -1.27336172e+00 6 2.90991693e+00 -2.71861703e+00 2.23882030e+00 | 2.90991693e+00 -2.71861703e+00 2.23882030e+00 7 -2.22138507e+00 -6.39370897e+00 -7.78692644e+00 | -2.22138507e+00 -6.39370897e+00 -7.78692644e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-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)) = 82.82551465204895 2^p V(r_1,...,r_N) = 82.82551465204537 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 1.83280796e+01 1.75193010e+01 1.22435041e+01 | 1.83280796e+01 1.75193010e+01 1.22435041e+01 1 -2.83923401e+01 -2.01815991e+01 2.15132703e+01 | -2.83923401e+01 -2.01815991e+01 2.15132703e+01 2 -7.37221013e+00 1.24516616e+01 -1.33245582e+01 | -7.37221013e+00 1.24516616e+01 -1.33245582e+01 3 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 | 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 4 1.83280796e+01 1.75193010e+01 1.22435041e+01 | 1.83280796e+01 1.75193010e+01 1.22435041e+01 5 -2.83923401e+01 -2.01815991e+01 2.15132703e+01 | -2.83923401e+01 -2.01815991e+01 2.15132703e+01 6 -7.37221013e+00 1.24516616e+01 -1.33245582e+01 | -7.37221013e+00 1.24516616e+01 -1.33245582e+01 7 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 | 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 8 1.83280796e+01 1.75193010e+01 1.22435041e+01 | 1.83280796e+01 1.75193010e+01 1.22435041e+01 9 -2.83923401e+01 -2.01815991e+01 2.15132703e+01 | -2.83923401e+01 -2.01815991e+01 2.15132703e+01 10 -7.37221013e+00 1.24516616e+01 -1.33245582e+01 | -7.37221013e+00 1.24516616e+01 -1.33245582e+01 11 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 | 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 12 1.83280796e+01 1.75193010e+01 1.22435041e+01 | 1.83280796e+01 1.75193010e+01 1.22435041e+01 13 -2.83923401e+01 -2.01815991e+01 2.15132703e+01 | -2.83923401e+01 -2.01815991e+01 2.15132703e+01 14 -7.37221013e+00 1.24516616e+01 -1.33245582e+01 | -7.37221013e+00 1.24516616e+01 -1.33245582e+01 15 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 | 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 16 1.83280796e+01 1.75193010e+01 1.22435041e+01 | 1.83280796e+01 1.75193010e+01 1.22435041e+01 17 -2.83923401e+01 -2.01815991e+01 2.15132703e+01 | -2.83923401e+01 -2.01815991e+01 2.15132703e+01 18 -7.37221013e+00 1.24516616e+01 -1.33245582e+01 | -7.37221013e+00 1.24516616e+01 -1.33245582e+01 19 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 | 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 20 1.83280796e+01 1.75193010e+01 1.22435041e+01 | 1.83280796e+01 1.75193010e+01 1.22435041e+01 21 -2.83923401e+01 -2.01815991e+01 2.15132703e+01 | -2.83923401e+01 -2.01815991e+01 2.15132703e+01 22 -7.37221013e+00 1.24516616e+01 -1.33245582e+01 | -7.37221013e+00 1.24516616e+01 -1.33245582e+01 23 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 | 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 24 1.83280796e+01 1.75193010e+01 1.22435041e+01 | 1.83280796e+01 1.75193010e+01 1.22435041e+01 25 -2.83923401e+01 -2.01815991e+01 2.15132703e+01 | -2.83923401e+01 -2.01815991e+01 2.15132703e+01 26 -7.37221013e+00 1.24516616e+01 -1.33245582e+01 | -7.37221013e+00 1.24516616e+01 -1.33245582e+01 27 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 | 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 28 1.83280796e+01 1.75193010e+01 1.22435041e+01 | 1.83280796e+01 1.75193010e+01 1.22435041e+01 29 -2.83923401e+01 -2.01815991e+01 2.15132703e+01 | -2.83923401e+01 -2.01815991e+01 2.15132703e+01 30 -7.37221013e+00 1.24516616e+01 -1.33245582e+01 | -7.37221013e+00 1.24516616e+01 -1.33245582e+01 31 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 | 1.74364706e+01 -9.78936350e+00 -2.04322162e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-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)) = 18.08239267755538 2^p V(r_1,...,r_N) = 18.082392677555575 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 -3.99024343e+00 1.39437553e+01 -1.78733963e+01 | -3.99024343e+00 1.39437553e+01 -1.78733963e+01 1 3.25987728e+00 -1.24375918e+01 -1.77211844e+01 | 3.25987728e+00 -1.24375918e+01 -1.77211844e+01 2 -5.80573638e+00 1.99242488e+00 1.66393252e+01 | -5.80573638e+00 1.99242488e+00 1.66393252e+01 3 6.53610253e+00 -3.49858838e+00 1.89552554e+01 | 6.53610253e+00 -3.49858838e+00 1.89552554e+01 4 -3.99024343e+00 1.39437553e+01 -1.78733963e+01 | -3.99024343e+00 1.39437553e+01 -1.78733963e+01 5 3.25987728e+00 -1.24375918e+01 -1.77211844e+01 | 3.25987728e+00 -1.24375918e+01 -1.77211844e+01 6 -5.80573638e+00 1.99242488e+00 1.66393252e+01 | -5.80573638e+00 1.99242488e+00 1.66393252e+01 7 6.53610253e+00 -3.49858838e+00 1.89552554e+01 | 6.53610253e+00 -3.49858838e+00 1.89552554e+01 8 -3.99024343e+00 1.39437553e+01 -1.78733963e+01 | -3.99024343e+00 1.39437553e+01 -1.78733963e+01 9 3.25987728e+00 -1.24375918e+01 -1.77211844e+01 | 3.25987728e+00 -1.24375918e+01 -1.77211844e+01 10 -5.80573638e+00 1.99242488e+00 1.66393252e+01 | -5.80573638e+00 1.99242488e+00 1.66393252e+01 11 6.53610253e+00 -3.49858838e+00 1.89552554e+01 | 6.53610253e+00 -3.49858838e+00 1.89552554e+01 12 -3.99024343e+00 1.39437553e+01 -1.78733963e+01 | -3.99024343e+00 1.39437553e+01 -1.78733963e+01 13 3.25987728e+00 -1.24375918e+01 -1.77211844e+01 | 3.25987728e+00 -1.24375918e+01 -1.77211844e+01 14 -5.80573638e+00 1.99242488e+00 1.66393252e+01 | -5.80573638e+00 1.99242488e+00 1.66393252e+01 15 6.53610253e+00 -3.49858838e+00 1.89552554e+01 | 6.53610253e+00 -3.49858838e+00 1.89552554e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-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)) = 35.67707085739374 2^p V(r_1,...,r_N) = 35.677070857393964 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 -1.03833784e+01 -2.41644815e+01 5.24761263e+00 | -1.03833784e+01 -2.41644815e+01 5.24761263e+00 1 8.30947781e+00 2.74941919e+01 9.17662988e-01 | 8.30947781e+00 2.74941919e+01 9.17662988e-01 2 7.19077540e+00 -2.41314220e+01 -5.75393260e+00 | 7.19077540e+00 -2.41314220e+01 -5.75393260e+00 3 -5.11687482e+00 2.08017115e+01 -4.11343025e-01 | -5.11687482e+00 2.08017115e+01 -4.11343025e-01 4 -1.03833784e+01 -2.41644815e+01 5.24761263e+00 | -1.03833784e+01 -2.41644815e+01 5.24761263e+00 5 8.30947781e+00 2.74941919e+01 9.17662988e-01 | 8.30947781e+00 2.74941919e+01 9.17662988e-01 6 7.19077540e+00 -2.41314220e+01 -5.75393260e+00 | 7.19077540e+00 -2.41314220e+01 -5.75393260e+00 7 -5.11687482e+00 2.08017115e+01 -4.11343025e-01 | -5.11687482e+00 2.08017115e+01 -4.11343025e-01 8 -1.03833784e+01 -2.41644815e+01 5.24761263e+00 | -1.03833784e+01 -2.41644815e+01 5.24761263e+00 9 8.30947781e+00 2.74941919e+01 9.17662988e-01 | 8.30947781e+00 2.74941919e+01 9.17662988e-01 10 7.19077540e+00 -2.41314220e+01 -5.75393260e+00 | 7.19077540e+00 -2.41314220e+01 -5.75393260e+00 11 -5.11687482e+00 2.08017115e+01 -4.11343025e-01 | -5.11687482e+00 2.08017115e+01 -4.11343025e-01 12 -1.03833784e+01 -2.41644815e+01 5.24761263e+00 | -1.03833784e+01 -2.41644815e+01 5.24761263e+00 13 8.30947781e+00 2.74941919e+01 9.17662988e-01 | 8.30947781e+00 2.74941919e+01 9.17662988e-01 14 7.19077540e+00 -2.41314220e+01 -5.75393260e+00 | 7.19077540e+00 -2.41314220e+01 -5.75393260e+00 15 -5.11687482e+00 2.08017115e+01 -4.11343025e-01 | -5.11687482e+00 2.08017115e+01 -4.11343025e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-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)) = 13.8366368185864 2^p V(r_1,...,r_N) = 13.836636818586374 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 -6.90181529e+00 -1.11396521e+01 -2.31586610e+01 | -6.90181529e+00 -1.11396521e+01 -2.31586610e+01 1 4.70361349e+00 1.79587092e+01 -1.48086363e+01 | 4.70361349e+00 1.79587092e+01 -1.48086363e+01 2 5.86508819e+00 -1.69007722e+01 2.19296758e+01 | 5.86508819e+00 -1.69007722e+01 2.19296758e+01 3 -3.66688640e+00 1.00817151e+01 1.60376215e+01 | -3.66688640e+00 1.00817151e+01 1.60376215e+01 4 -6.90181529e+00 -1.11396521e+01 -2.31586610e+01 | -6.90181529e+00 -1.11396521e+01 -2.31586610e+01 5 4.70361349e+00 1.79587092e+01 -1.48086363e+01 | 4.70361349e+00 1.79587092e+01 -1.48086363e+01 6 5.86508819e+00 -1.69007722e+01 2.19296758e+01 | 5.86508819e+00 -1.69007722e+01 2.19296758e+01 7 -3.66688640e+00 1.00817151e+01 1.60376215e+01 | -3.66688640e+00 1.00817151e+01 1.60376215e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-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)) = 84.53026714353707 2^p V(r_1,...,r_N) = 84.53026714353722 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 -2.59873724e+01 -1.09141674e+01 -4.47454139e+00 | -2.59873724e+01 -1.09141674e+01 -4.47454139e+00 1 3.45393383e+01 1.85288410e+01 -2.21635153e+01 | 3.45393383e+01 1.85288410e+01 -2.21635153e+01 2 3.22524538e+01 -3.45789504e+01 1.80230444e+01 | 3.22524538e+01 -3.45789504e+01 1.80230444e+01 3 -4.08044198e+01 2.69642768e+01 8.61501225e+00 | -4.08044198e+01 2.69642768e+01 8.61501225e+00 4 -2.59873724e+01 -1.09141674e+01 -4.47454139e+00 | -2.59873724e+01 -1.09141674e+01 -4.47454139e+00 5 3.45393383e+01 1.85288410e+01 -2.21635153e+01 | 3.45393383e+01 1.85288410e+01 -2.21635153e+01 6 3.22524538e+01 -3.45789504e+01 1.80230444e+01 | 3.22524538e+01 -3.45789504e+01 1.80230444e+01 7 -4.08044198e+01 2.69642768e+01 8.61501225e+00 | -4.08044198e+01 2.69642768e+01 8.61501225e+00 8 -2.59873724e+01 -1.09141674e+01 -4.47454139e+00 | -2.59873724e+01 -1.09141674e+01 -4.47454139e+00 9 3.45393383e+01 1.85288410e+01 -2.21635153e+01 | 3.45393383e+01 1.85288410e+01 -2.21635153e+01 10 3.22524538e+01 -3.45789504e+01 1.80230444e+01 | 3.22524538e+01 -3.45789504e+01 1.80230444e+01 11 -4.08044198e+01 2.69642768e+01 8.61501225e+00 | -4.08044198e+01 2.69642768e+01 8.61501225e+00 12 -2.59873724e+01 -1.09141674e+01 -4.47454139e+00 | -2.59873724e+01 -1.09141674e+01 -4.47454139e+00 13 3.45393383e+01 1.85288410e+01 -2.21635153e+01 | 3.45393383e+01 1.85288410e+01 -2.21635153e+01 14 3.22524538e+01 -3.45789504e+01 1.80230444e+01 | 3.22524538e+01 -3.45789504e+01 1.80230444e+01 15 -4.08044198e+01 2.69642768e+01 8.61501225e+00 | -4.08044198e+01 2.69642768e+01 8.61501225e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-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)) = 41.71852708293208 2^p V(r_1,...,r_N) = 41.718527082932084 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 -2.73458132e+01 -1.01160016e+01 -3.30456070e+01 | -2.73458132e+01 -1.01160016e+01 -3.30456070e+01 1 1.67343736e+01 7.60467960e+00 -1.74254502e+01 | 1.67343736e+01 7.60467960e+00 -1.74254502e+01 2 4.50317243e+01 -2.89737971e+01 2.67201095e+01 | 4.50317243e+01 -2.89737971e+01 2.67201095e+01 3 -3.44202846e+01 3.14851191e+01 2.37509476e+01 | -3.44202846e+01 3.14851191e+01 2.37509476e+01 4 -2.73458132e+01 -1.01160016e+01 -3.30456070e+01 | -2.73458132e+01 -1.01160016e+01 -3.30456070e+01 5 1.67343736e+01 7.60467960e+00 -1.74254502e+01 | 1.67343736e+01 7.60467960e+00 -1.74254502e+01 6 4.50317243e+01 -2.89737971e+01 2.67201095e+01 | 4.50317243e+01 -2.89737971e+01 2.67201095e+01 7 -3.44202846e+01 3.14851191e+01 2.37509476e+01 | -3.44202846e+01 3.14851191e+01 2.37509476e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-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)) = 15.43334810778408 2^p V(r_1,...,r_N) = 15.433348107784084 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 -1.56422496e+01 -1.93379445e+01 -5.65027329e-01 | -1.56422496e+01 -1.93379445e+01 -5.65027329e-01 1 9.49138982e+00 1.27767930e+01 -4.78366800e+00 | 9.49138982e+00 1.27767930e+01 -4.78366800e+00 2 2.50621318e+01 -1.80377361e+01 6.63497826e+00 | 2.50621318e+01 -1.80377361e+01 6.63497826e+00 3 -1.89112720e+01 2.45988875e+01 -1.28628294e+00 | -1.89112720e+01 2.45988875e+01 -1.28628294e+00 4 -1.56422496e+01 -1.93379445e+01 -5.65027329e-01 | -1.56422496e+01 -1.93379445e+01 -5.65027329e-01 5 9.49138982e+00 1.27767930e+01 -4.78366800e+00 | 9.49138982e+00 1.27767930e+01 -4.78366800e+00 6 2.50621318e+01 -1.80377361e+01 6.63497826e+00 | 2.50621318e+01 -1.80377361e+01 6.63497826e+00 7 -1.89112720e+01 2.45988875e+01 -1.28628294e+00 | -1.89112720e+01 2.45988875e+01 -1.28628294e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = TTT (Configuration in file "config-CHOV-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)) = -127.0401481115945 2^p V(r_1,...,r_N) = -127.04014811158777 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 6.30517360e-01 1.92625931e-01 -3.86860617e+00 | 6.30517360e-01 1.92625931e-01 -3.86860617e+00 1 -3.69628209e+00 7.98160396e+00 -8.10965069e+00 | -3.69628209e+00 7.98160396e+00 -8.10965069e+00 2 2.35717387e+00 -8.43153878e+00 1.29716747e+01 | 2.35717387e+00 -8.43153878e+00 1.29716747e+01 3 7.08590863e-01 2.57308893e-01 -9.93417872e-01 | 7.08590863e-01 2.57308893e-01 -9.93417872e-01 4 6.30517360e-01 1.92625931e-01 -3.86860617e+00 | 6.30517360e-01 1.92625931e-01 -3.86860617e+00 5 -3.69628209e+00 7.98160396e+00 -8.10965069e+00 | -3.69628209e+00 7.98160396e+00 -8.10965069e+00 6 2.35717387e+00 -8.43153878e+00 1.29716747e+01 | 2.35717387e+00 -8.43153878e+00 1.29716747e+01 7 7.08590863e-01 2.57308893e-01 -9.93417872e-01 | 7.08590863e-01 2.57308893e-01 -9.93417872e-01 8 6.30517360e-01 1.92625931e-01 -3.86860617e+00 | 6.30517360e-01 1.92625931e-01 -3.86860617e+00 9 -3.69628209e+00 7.98160396e+00 -8.10965069e+00 | -3.69628209e+00 7.98160396e+00 -8.10965069e+00 10 2.35717387e+00 -8.43153878e+00 1.29716747e+01 | 2.35717387e+00 -8.43153878e+00 1.29716747e+01 11 7.08590863e-01 2.57308893e-01 -9.93417872e-01 | 7.08590863e-01 2.57308893e-01 -9.93417872e-01 12 6.30517360e-01 1.92625931e-01 -3.86860617e+00 | 6.30517360e-01 1.92625931e-01 -3.86860617e+00 13 -3.69628209e+00 7.98160396e+00 -8.10965069e+00 | -3.69628209e+00 7.98160396e+00 -8.10965069e+00 14 2.35717387e+00 -8.43153878e+00 1.29716747e+01 | 2.35717387e+00 -8.43153878e+00 1.29716747e+01 15 7.08590863e-01 2.57308893e-01 -9.93417872e-01 | 7.08590863e-01 2.57308893e-01 -9.93417872e-01 16 6.30517360e-01 1.92625931e-01 -3.86860617e+00 | 6.30517360e-01 1.92625931e-01 -3.86860617e+00 17 -3.69628209e+00 7.98160396e+00 -8.10965069e+00 | -3.69628209e+00 7.98160396e+00 -8.10965069e+00 18 2.35717387e+00 -8.43153878e+00 1.29716747e+01 | 2.35717387e+00 -8.43153878e+00 1.29716747e+01 19 7.08590863e-01 2.57308893e-01 -9.93417872e-01 | 7.08590863e-01 2.57308893e-01 -9.93417872e-01 20 6.30517360e-01 1.92625931e-01 -3.86860617e+00 | 6.30517360e-01 1.92625931e-01 -3.86860617e+00 21 -3.69628209e+00 7.98160396e+00 -8.10965069e+00 | -3.69628209e+00 7.98160396e+00 -8.10965069e+00 22 2.35717387e+00 -8.43153878e+00 1.29716747e+01 | 2.35717387e+00 -8.43153878e+00 1.29716747e+01 23 7.08590863e-01 2.57308893e-01 -9.93417872e-01 | 7.08590863e-01 2.57308893e-01 -9.93417872e-01 24 6.30517360e-01 1.92625931e-01 -3.86860617e+00 | 6.30517360e-01 1.92625931e-01 -3.86860617e+00 25 -3.69628209e+00 7.98160396e+00 -8.10965069e+00 | -3.69628209e+00 7.98160396e+00 -8.10965069e+00 26 2.35717387e+00 -8.43153878e+00 1.29716747e+01 | 2.35717387e+00 -8.43153878e+00 1.29716747e+01 27 7.08590863e-01 2.57308893e-01 -9.93417872e-01 | 7.08590863e-01 2.57308893e-01 -9.93417872e-01 28 6.30517360e-01 1.92625931e-01 -3.86860617e+00 | 6.30517360e-01 1.92625931e-01 -3.86860617e+00 29 -3.69628209e+00 7.98160396e+00 -8.10965069e+00 | -3.69628209e+00 7.98160396e+00 -8.10965069e+00 30 2.35717387e+00 -8.43153878e+00 1.29716747e+01 | 2.35717387e+00 -8.43153878e+00 1.29716747e+01 31 7.08590863e-01 2.57308893e-01 -9.93417872e-01 | 7.08590863e-01 2.57308893e-01 -9.93417872e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = TTF (Configuration in file "config-CHOV-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)) = -49.74370655162789 2^p V(r_1,...,r_N) = -49.58482500302521 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 -7.37107802e+00 5.39425728e+00 -1.86089057e+00 | -7.39278230e+00 5.39426944e+00 -1.79878964e+00 ERR 1 3.94244727e+00 -4.86604945e+00 -8.39836541e-01 | 3.94469370e+00 -4.82318326e+00 -7.81141571e-01 ERR 2 1.44691816e+00 5.23993460e-01 5.49564201e-01 | 1.64972640e+00 7.28779215e-01 4.57159870e-01 ERR 3 1.98171259e+00 -1.05220130e+00 2.15116291e+00 | 1.79836220e+00 -1.29986539e+00 2.12277134e+00 ERR 4 -7.37107802e+00 5.39425728e+00 -1.86089057e+00 | -7.39278230e+00 5.39426944e+00 -1.79878964e+00 ERR 5 3.94244727e+00 -4.86604945e+00 -8.39836541e-01 | 3.94469370e+00 -4.82318326e+00 -7.81141571e-01 ERR 6 1.44691816e+00 5.23993460e-01 5.49564201e-01 | 1.64972640e+00 7.28779215e-01 4.57159870e-01 ERR 7 1.98171259e+00 -1.05220130e+00 2.15116291e+00 | 1.79836220e+00 -1.29986539e+00 2.12277134e+00 ERR 8 -7.37107802e+00 5.39425728e+00 -1.86089057e+00 | -7.39278230e+00 5.39426944e+00 -1.79878964e+00 ERR 9 3.94244727e+00 -4.86604945e+00 -8.39836541e-01 | 3.94469370e+00 -4.82318326e+00 -7.81141571e-01 ERR 10 1.44691816e+00 5.23993460e-01 5.49564201e-01 | 1.64972640e+00 7.28779215e-01 4.57159870e-01 ERR 11 1.98171259e+00 -1.05220130e+00 2.15116291e+00 | 1.79836220e+00 -1.29986539e+00 2.12277134e+00 ERR 12 -7.37107802e+00 5.39425728e+00 -1.86089057e+00 | -7.39278230e+00 5.39426944e+00 -1.79878964e+00 ERR 13 3.94244727e+00 -4.86604945e+00 -8.39836541e-01 | 3.94469370e+00 -4.82318326e+00 -7.81141571e-01 ERR 14 1.44691816e+00 5.23993460e-01 5.49564201e-01 | 1.64972640e+00 7.28779215e-01 4.57159870e-01 ERR 15 1.98171259e+00 -1.05220130e+00 2.15116291e+00 | 1.79836220e+00 -1.29986539e+00 2.12277134e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = TFT (Configuration in file "config-CHOV-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)) = -42.40257861694661 2^p V(r_1,...,r_N) = -42.3921079067333 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 2.22277582e+00 -2.28385741e+00 -4.63912261e+00 | 2.23389200e+00 -2.28930756e+00 -4.62202680e+00 ERR 1 1.74433187e+00 -1.64201578e+00 8.47927973e-01 | 1.74250030e+00 -1.64840585e+00 8.47721302e-01 ERR 2 -3.27773167e+00 -2.22845252e-01 5.82105557e+00 | -3.28700119e+00 -2.21026231e-01 5.82461013e+00 ERR 3 -6.89376011e-01 4.14871844e+00 -2.02986093e+00 | -6.89391117e-01 4.15873964e+00 -2.05030462e+00 ERR 4 2.22277582e+00 -2.28385741e+00 -4.63912261e+00 | 2.23389200e+00 -2.28930756e+00 -4.62202680e+00 ERR 5 1.74433187e+00 -1.64201578e+00 8.47927973e-01 | 1.74250030e+00 -1.64840585e+00 8.47721302e-01 ERR 6 -3.27773167e+00 -2.22845252e-01 5.82105557e+00 | -3.28700119e+00 -2.21026231e-01 5.82461013e+00 ERR 7 -6.89376011e-01 4.14871844e+00 -2.02986093e+00 | -6.89391117e-01 4.15873964e+00 -2.05030462e+00 ERR 8 2.22277582e+00 -2.28385741e+00 -4.63912261e+00 | 2.23389200e+00 -2.28930756e+00 -4.62202680e+00 ERR 9 1.74433187e+00 -1.64201578e+00 8.47927973e-01 | 1.74250030e+00 -1.64840585e+00 8.47721302e-01 ERR 10 -3.27773167e+00 -2.22845252e-01 5.82105557e+00 | -3.28700119e+00 -2.21026231e-01 5.82461013e+00 ERR 11 -6.89376011e-01 4.14871844e+00 -2.02986093e+00 | -6.89391117e-01 4.15873964e+00 -2.05030462e+00 ERR 12 2.22277582e+00 -2.28385741e+00 -4.63912261e+00 | 2.23389200e+00 -2.28930756e+00 -4.62202680e+00 ERR 13 1.74433187e+00 -1.64201578e+00 8.47927973e-01 | 1.74250030e+00 -1.64840585e+00 8.47721302e-01 ERR 14 -3.27773167e+00 -2.22845252e-01 5.82105557e+00 | -3.28700119e+00 -2.21026231e-01 5.82461013e+00 ERR 15 -6.89376011e-01 4.14871844e+00 -2.02986093e+00 | -6.89391117e-01 4.15873964e+00 -2.05030462e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = TFF (Configuration in file "config-CHOV-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)) = -25.802511465612557 2^p V(r_1,...,r_N) = -25.80233733574465 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 2.68165671e+00 -3.68961702e+00 2.38671958e-01 | 2.68160812e+00 -3.68962741e+00 2.38845910e-01 ERR 1 -1.59137251e+00 3.60505167e+00 -5.71893753e+00 | -1.59099079e+00 3.60562681e+00 -5.71981905e+00 ERR 2 -7.73118291e-01 1.00580901e+00 1.79099649e+00 | -7.73494687e-01 1.00543814e+00 1.79168806e+00 ERR 3 -3.17165903e-01 -9.21243658e-01 3.68926908e+00 | -3.17122648e-01 -9.21437545e-01 3.68928508e+00 ERR 4 2.68165671e+00 -3.68961702e+00 2.38671958e-01 | 2.68160812e+00 -3.68962741e+00 2.38845910e-01 ERR 5 -1.59137251e+00 3.60505167e+00 -5.71893753e+00 | -1.59099079e+00 3.60562681e+00 -5.71981905e+00 ERR 6 -7.73118291e-01 1.00580901e+00 1.79099649e+00 | -7.73494687e-01 1.00543814e+00 1.79168806e+00 ERR 7 -3.17165903e-01 -9.21243658e-01 3.68926908e+00 | -3.17122648e-01 -9.21437545e-01 3.68928508e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = FTT (Configuration in file "config-CHOV-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)) = -45.95447150336804 2^p V(r_1,...,r_N) = -45.954471503367685 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 -7.76989109e-01 7.82769337e+00 6.29455832e+00 | -7.76989109e-01 7.82769337e+00 6.29455832e+00 1 3.20176970e+00 4.90513192e+00 -8.33622117e+00 | 3.20176970e+00 4.90513192e+00 -8.33622117e+00 2 7.11085808e+00 -6.35195212e+00 2.92963953e+00 | 7.11085808e+00 -6.35195212e+00 2.92963953e+00 3 -9.53563868e+00 -6.38087317e+00 -8.87976681e-01 | -9.53563868e+00 -6.38087317e+00 -8.87976681e-01 4 -7.76989109e-01 7.82769337e+00 6.29455832e+00 | -7.76989109e-01 7.82769337e+00 6.29455832e+00 5 3.20176970e+00 4.90513192e+00 -8.33622117e+00 | 3.20176970e+00 4.90513192e+00 -8.33622117e+00 6 7.11085808e+00 -6.35195212e+00 2.92963953e+00 | 7.11085808e+00 -6.35195212e+00 2.92963953e+00 7 -9.53563868e+00 -6.38087317e+00 -8.87976681e-01 | -9.53563868e+00 -6.38087317e+00 -8.87976681e-01 8 -7.76989109e-01 7.82769337e+00 6.29455832e+00 | -7.76989109e-01 7.82769337e+00 6.29455832e+00 9 3.20176970e+00 4.90513192e+00 -8.33622117e+00 | 3.20176970e+00 4.90513192e+00 -8.33622117e+00 10 7.11085808e+00 -6.35195212e+00 2.92963953e+00 | 7.11085808e+00 -6.35195212e+00 2.92963953e+00 11 -9.53563868e+00 -6.38087317e+00 -8.87976681e-01 | -9.53563868e+00 -6.38087317e+00 -8.87976681e-01 12 -7.76989109e-01 7.82769337e+00 6.29455832e+00 | -7.76989109e-01 7.82769337e+00 6.29455832e+00 13 3.20176970e+00 4.90513192e+00 -8.33622117e+00 | 3.20176970e+00 4.90513192e+00 -8.33622117e+00 14 7.11085808e+00 -6.35195212e+00 2.92963953e+00 | 7.11085808e+00 -6.35195212e+00 2.92963953e+00 15 -9.53563868e+00 -6.38087317e+00 -8.87976681e-01 | -9.53563868e+00 -6.38087317e+00 -8.87976681e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = FTF (Configuration in file "config-CHOV-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)) = -24.68940024458635 2^p V(r_1,...,r_N) = -24.68940024458638 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 1.30584695e+00 -1.04148293e+00 1.59451136e-02 | 1.30584695e+00 -1.04148293e+00 1.59451136e-02 1 1.74266124e+00 1.78930267e+00 -5.40570748e+00 | 1.74266124e+00 1.78930267e+00 -5.40570748e+00 2 1.58407538e+00 -4.28635221e+00 2.85718943e+00 | 1.58407538e+00 -4.28635221e+00 2.85718943e+00 3 -4.63258357e+00 3.53853247e+00 2.53257294e+00 | -4.63258357e+00 3.53853247e+00 2.53257294e+00 4 1.30584695e+00 -1.04148293e+00 1.59451136e-02 | 1.30584695e+00 -1.04148293e+00 1.59451136e-02 5 1.74266124e+00 1.78930267e+00 -5.40570748e+00 | 1.74266124e+00 1.78930267e+00 -5.40570748e+00 6 1.58407538e+00 -4.28635221e+00 2.85718943e+00 | 1.58407538e+00 -4.28635221e+00 2.85718943e+00 7 -4.63258357e+00 3.53853247e+00 2.53257294e+00 | -4.63258357e+00 3.53853247e+00 2.53257294e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = FFT (Configuration in file "config-CHOV-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)) = -24.400334551980364 2^p V(r_1,...,r_N) = -24.390410837747883 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 -8.75601677e-01 2.24970431e+00 -1.21136839e-01 | -8.85277252e-01 2.26842664e+00 -1.14261571e-01 ERR 1 -4.58910617e-01 -8.36705804e-01 -1.00031770e+00 | -4.62338660e-01 -8.41056545e-01 -1.00161782e+00 ERR 2 2.16168887e+00 -5.06985515e-01 -2.21910782e+00 | 2.17317411e+00 -5.04697584e-01 -2.22410910e+00 ERR 3 -8.27176580e-01 -9.06012994e-01 3.34056236e+00 | -8.25558202e-01 -9.22672506e-01 3.33998849e+00 ERR 4 -8.75601677e-01 2.24970431e+00 -1.21136839e-01 | -8.85277252e-01 2.26842664e+00 -1.14261571e-01 ERR 5 -4.58910617e-01 -8.36705804e-01 -1.00031770e+00 | -4.62338660e-01 -8.41056545e-01 -1.00161782e+00 ERR 6 2.16168887e+00 -5.06985515e-01 -2.21910782e+00 | 2.17317411e+00 -5.04697584e-01 -2.22410910e+00 ERR 7 -8.27176580e-01 -9.06012994e-01 3.34056236e+00 | -8.25558202e-01 -9.22672506e-01 3.33998849e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than 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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model.