!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_000 Supported species : H O Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = -0.6807032234383357 2^p V(r_1,...,r_N) = -0.6807032234336851 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 -5.84420994e-01 7.36554925e-01 -1.47533271e-01 | -5.84420994e-01 7.36554925e-01 -1.47533271e-01 1 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 | 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 2 4.98242175e-01 -8.86640827e-01 8.29052598e-02 | 4.98242175e-01 -8.86640827e-01 8.29052598e-02 3 -4.33417405e-01 3.19721591e-01 2.89247210e-01 | -4.33417405e-01 3.19721591e-01 2.89247210e-01 4 -5.84420994e-01 7.36554925e-01 -1.47533271e-01 | -5.84420994e-01 7.36554925e-01 -1.47533271e-01 5 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 | 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 6 4.98242175e-01 -8.86640827e-01 8.29052598e-02 | 4.98242175e-01 -8.86640827e-01 8.29052598e-02 7 -4.33417405e-01 3.19721591e-01 2.89247210e-01 | -4.33417405e-01 3.19721591e-01 2.89247210e-01 8 -5.84420994e-01 7.36554925e-01 -1.47533271e-01 | -5.84420994e-01 7.36554925e-01 -1.47533271e-01 9 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 | 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 10 4.98242175e-01 -8.86640827e-01 8.29052598e-02 | 4.98242175e-01 -8.86640827e-01 8.29052598e-02 11 -4.33417405e-01 3.19721591e-01 2.89247210e-01 | -4.33417405e-01 3.19721591e-01 2.89247210e-01 12 -5.84420994e-01 7.36554925e-01 -1.47533271e-01 | -5.84420994e-01 7.36554925e-01 -1.47533271e-01 13 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 | 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 14 4.98242175e-01 -8.86640827e-01 8.29052598e-02 | 4.98242175e-01 -8.86640827e-01 8.29052598e-02 15 -4.33417405e-01 3.19721591e-01 2.89247210e-01 | -4.33417405e-01 3.19721591e-01 2.89247210e-01 16 -5.84420994e-01 7.36554925e-01 -1.47533271e-01 | -5.84420994e-01 7.36554925e-01 -1.47533271e-01 17 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 | 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 18 4.98242175e-01 -8.86640827e-01 8.29052598e-02 | 4.98242175e-01 -8.86640827e-01 8.29052598e-02 19 -4.33417405e-01 3.19721591e-01 2.89247210e-01 | -4.33417405e-01 3.19721591e-01 2.89247210e-01 20 -5.84420994e-01 7.36554925e-01 -1.47533271e-01 | -5.84420994e-01 7.36554925e-01 -1.47533271e-01 21 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 | 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 22 4.98242175e-01 -8.86640827e-01 8.29052598e-02 | 4.98242175e-01 -8.86640827e-01 8.29052598e-02 23 -4.33417405e-01 3.19721591e-01 2.89247210e-01 | -4.33417405e-01 3.19721591e-01 2.89247210e-01 24 -5.84420994e-01 7.36554925e-01 -1.47533271e-01 | -5.84420994e-01 7.36554925e-01 -1.47533271e-01 25 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 | 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 26 4.98242175e-01 -8.86640827e-01 8.29052598e-02 | 4.98242175e-01 -8.86640827e-01 8.29052598e-02 27 -4.33417405e-01 3.19721591e-01 2.89247210e-01 | -4.33417405e-01 3.19721591e-01 2.89247210e-01 28 -5.84420994e-01 7.36554925e-01 -1.47533271e-01 | -5.84420994e-01 7.36554925e-01 -1.47533271e-01 29 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 | 5.19596224e-01 -1.69635688e-01 -2.24619198e-01 30 4.98242175e-01 -8.86640827e-01 8.29052598e-02 | 4.98242175e-01 -8.86640827e-01 8.29052598e-02 31 -4.33417405e-01 3.19721591e-01 2.89247210e-01 | -4.33417405e-01 3.19721591e-01 2.89247210e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.2849506535692431 2^p V(r_1,...,r_N) = 0.28495065356923915 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 -8.36750239e-01 -5.07902838e-01 3.68818309e-02 | -8.36750239e-01 -5.07902838e-01 3.68818309e-02 1 5.07631511e-01 9.88463581e-01 2.00220182e-01 | 5.07631511e-01 9.88463581e-01 2.00220182e-01 2 3.82618880e-01 -5.95778354e-01 -3.98331344e-01 | 3.82618880e-01 -5.95778354e-01 -3.98331344e-01 3 -5.35001526e-02 1.15217611e-01 1.61229331e-01 | -5.35001526e-02 1.15217611e-01 1.61229331e-01 4 -8.36750239e-01 -5.07902838e-01 3.68818309e-02 | -8.36750239e-01 -5.07902838e-01 3.68818309e-02 5 5.07631511e-01 9.88463581e-01 2.00220182e-01 | 5.07631511e-01 9.88463581e-01 2.00220182e-01 6 3.82618880e-01 -5.95778354e-01 -3.98331344e-01 | 3.82618880e-01 -5.95778354e-01 -3.98331344e-01 7 -5.35001526e-02 1.15217611e-01 1.61229331e-01 | -5.35001526e-02 1.15217611e-01 1.61229331e-01 8 -8.36750239e-01 -5.07902838e-01 3.68818309e-02 | -8.36750239e-01 -5.07902838e-01 3.68818309e-02 9 5.07631511e-01 9.88463581e-01 2.00220182e-01 | 5.07631511e-01 9.88463581e-01 2.00220182e-01 10 3.82618880e-01 -5.95778354e-01 -3.98331344e-01 | 3.82618880e-01 -5.95778354e-01 -3.98331344e-01 11 -5.35001526e-02 1.15217611e-01 1.61229331e-01 | -5.35001526e-02 1.15217611e-01 1.61229331e-01 12 -8.36750239e-01 -5.07902838e-01 3.68818309e-02 | -8.36750239e-01 -5.07902838e-01 3.68818309e-02 13 5.07631511e-01 9.88463581e-01 2.00220182e-01 | 5.07631511e-01 9.88463581e-01 2.00220182e-01 14 3.82618880e-01 -5.95778354e-01 -3.98331344e-01 | 3.82618880e-01 -5.95778354e-01 -3.98331344e-01 15 -5.35001526e-02 1.15217611e-01 1.61229331e-01 | -5.35001526e-02 1.15217611e-01 1.61229331e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.9328053443294335 2^p V(r_1,...,r_N) = -2.932805344329386 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 1.39013911e+00 4.12617323e-01 4.45723584e-01 | 1.39013911e+00 4.12617323e-01 4.45723584e-01 1 1.76012982e-02 -1.48381532e+00 1.25847178e+00 | 1.76012982e-02 -1.48381532e+00 1.25847178e+00 2 -1.43509978e+00 8.92285187e-01 -1.79229842e+00 | -1.43509978e+00 8.92285187e-01 -1.79229842e+00 3 2.73593702e-02 1.78912813e-01 8.81030576e-02 | 2.73593702e-02 1.78912813e-01 8.81030576e-02 4 1.39013911e+00 4.12617323e-01 4.45723584e-01 | 1.39013911e+00 4.12617323e-01 4.45723584e-01 5 1.76012982e-02 -1.48381532e+00 1.25847178e+00 | 1.76012982e-02 -1.48381532e+00 1.25847178e+00 6 -1.43509978e+00 8.92285187e-01 -1.79229842e+00 | -1.43509978e+00 8.92285187e-01 -1.79229842e+00 7 2.73593702e-02 1.78912813e-01 8.81030576e-02 | 2.73593702e-02 1.78912813e-01 8.81030576e-02 8 1.39013911e+00 4.12617323e-01 4.45723584e-01 | 1.39013911e+00 4.12617323e-01 4.45723584e-01 9 1.76012982e-02 -1.48381532e+00 1.25847178e+00 | 1.76012982e-02 -1.48381532e+00 1.25847178e+00 10 -1.43509978e+00 8.92285187e-01 -1.79229842e+00 | -1.43509978e+00 8.92285187e-01 -1.79229842e+00 11 2.73593702e-02 1.78912813e-01 8.81030576e-02 | 2.73593702e-02 1.78912813e-01 8.81030576e-02 12 1.39013911e+00 4.12617323e-01 4.45723584e-01 | 1.39013911e+00 4.12617323e-01 4.45723584e-01 13 1.76012982e-02 -1.48381532e+00 1.25847178e+00 | 1.76012982e-02 -1.48381532e+00 1.25847178e+00 14 -1.43509978e+00 8.92285187e-01 -1.79229842e+00 | -1.43509978e+00 8.92285187e-01 -1.79229842e+00 15 2.73593702e-02 1.78912813e-01 8.81030576e-02 | 2.73593702e-02 1.78912813e-01 8.81030576e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.2537370089367947 2^p V(r_1,...,r_N) = -0.2537370089367957 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 1.26545767e+00 1.83400511e-01 1.02478361e+00 | 1.26545767e+00 1.83400511e-01 1.02478361e+00 1 -1.66121900e-01 -9.79811904e-01 3.71350880e-01 | -1.66121900e-01 -9.79811904e-01 3.71350880e-01 2 -1.02271222e+00 7.08996020e-01 -1.53004336e+00 | -1.02271222e+00 7.08996020e-01 -1.53004336e+00 3 -7.66235489e-02 8.74153733e-02 1.33908870e-01 | -7.66235489e-02 8.74153733e-02 1.33908870e-01 4 1.26545767e+00 1.83400511e-01 1.02478361e+00 | 1.26545767e+00 1.83400511e-01 1.02478361e+00 5 -1.66121900e-01 -9.79811904e-01 3.71350880e-01 | -1.66121900e-01 -9.79811904e-01 3.71350880e-01 6 -1.02271222e+00 7.08996020e-01 -1.53004336e+00 | -1.02271222e+00 7.08996020e-01 -1.53004336e+00 7 -7.66235489e-02 8.74153733e-02 1.33908870e-01 | -7.66235489e-02 8.74153733e-02 1.33908870e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1493642326467974 2^p V(r_1,...,r_N) = -1.1493642326468343 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 8.93470062e-01 6.01780653e-01 8.78586871e-01 | 8.93470062e-01 6.01780653e-01 8.78586871e-01 1 -1.92523776e+00 -3.28638118e-01 1.44179453e+00 | -1.92523776e+00 -3.28638118e-01 1.44179453e+00 2 -4.93256908e-01 2.53727502e-01 -7.18537947e-01 | -4.93256908e-01 2.53727502e-01 -7.18537947e-01 3 1.52502461e+00 -5.26870036e-01 -1.60184345e+00 | 1.52502461e+00 -5.26870036e-01 -1.60184345e+00 4 8.93470062e-01 6.01780653e-01 8.78586871e-01 | 8.93470062e-01 6.01780653e-01 8.78586871e-01 5 -1.92523776e+00 -3.28638118e-01 1.44179453e+00 | -1.92523776e+00 -3.28638118e-01 1.44179453e+00 6 -4.93256908e-01 2.53727502e-01 -7.18537947e-01 | -4.93256908e-01 2.53727502e-01 -7.18537947e-01 7 1.52502461e+00 -5.26870036e-01 -1.60184345e+00 | 1.52502461e+00 -5.26870036e-01 -1.60184345e+00 8 8.93470062e-01 6.01780653e-01 8.78586871e-01 | 8.93470062e-01 6.01780653e-01 8.78586871e-01 9 -1.92523776e+00 -3.28638118e-01 1.44179453e+00 | -1.92523776e+00 -3.28638118e-01 1.44179453e+00 10 -4.93256908e-01 2.53727502e-01 -7.18537947e-01 | -4.93256908e-01 2.53727502e-01 -7.18537947e-01 11 1.52502461e+00 -5.26870036e-01 -1.60184345e+00 | 1.52502461e+00 -5.26870036e-01 -1.60184345e+00 12 8.93470062e-01 6.01780653e-01 8.78586871e-01 | 8.93470062e-01 6.01780653e-01 8.78586871e-01 13 -1.92523776e+00 -3.28638118e-01 1.44179453e+00 | -1.92523776e+00 -3.28638118e-01 1.44179453e+00 14 -4.93256908e-01 2.53727502e-01 -7.18537947e-01 | -4.93256908e-01 2.53727502e-01 -7.18537947e-01 15 1.52502461e+00 -5.26870036e-01 -1.60184345e+00 | 1.52502461e+00 -5.26870036e-01 -1.60184345e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.13095119640170302 2^p V(r_1,...,r_N) = 0.13095119640170316 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 5.68233475e-02 -2.18887602e-01 -8.53657408e-02 | 5.68233475e-02 -2.18887602e-01 -8.53657408e-02 1 -6.49833875e-02 2.01109009e-01 -1.62376235e-01 | -6.49833875e-02 2.01109009e-01 -1.62376235e-01 2 1.13272135e-01 5.07732370e-02 1.09073582e-01 | 1.13272135e-01 5.07732370e-02 1.09073582e-01 3 -1.05112095e-01 -3.29946439e-02 1.38668393e-01 | -1.05112095e-01 -3.29946439e-02 1.38668393e-01 4 5.68233475e-02 -2.18887602e-01 -8.53657408e-02 | 5.68233475e-02 -2.18887602e-01 -8.53657408e-02 5 -6.49833875e-02 2.01109009e-01 -1.62376235e-01 | -6.49833875e-02 2.01109009e-01 -1.62376235e-01 6 1.13272135e-01 5.07732370e-02 1.09073582e-01 | 1.13272135e-01 5.07732370e-02 1.09073582e-01 7 -1.05112095e-01 -3.29946439e-02 1.38668393e-01 | -1.05112095e-01 -3.29946439e-02 1.38668393e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -0.16324244002191976 2^p V(r_1,...,r_N) = -0.16324244002191904 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 5.42930969e-01 6.96635729e-01 -9.50286486e-01 | 5.42930969e-01 6.96635729e-01 -9.50286486e-01 1 -5.12307622e-01 -4.58168589e-01 -9.97687499e-01 | -5.12307622e-01 -4.58168589e-01 -9.97687499e-01 2 -4.60380440e-01 5.59358561e-01 8.17568472e-01 | -4.60380440e-01 5.59358561e-01 8.17568472e-01 3 4.29757093e-01 -7.97825702e-01 1.13040551e+00 | 4.29757093e-01 -7.97825702e-01 1.13040551e+00 4 5.42930969e-01 6.96635729e-01 -9.50286486e-01 | 5.42930969e-01 6.96635729e-01 -9.50286486e-01 5 -5.12307622e-01 -4.58168589e-01 -9.97687499e-01 | -5.12307622e-01 -4.58168589e-01 -9.97687499e-01 6 -4.60380440e-01 5.59358561e-01 8.17568472e-01 | -4.60380440e-01 5.59358561e-01 8.17568472e-01 7 4.29757093e-01 -7.97825702e-01 1.13040551e+00 | 4.29757093e-01 -7.97825702e-01 1.13040551e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 37.565466225904885 2^p V(r_1,...,r_N) = 37.56546622870148 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 -1.05848556e+00 -1.07661812e-02 3.88811050e+00 | -1.05848556e+00 -1.07661813e-02 3.88811050e+00 1 4.12197263e-01 2.82926309e+00 -5.07412250e+00 | 4.12197263e-01 2.82926309e+00 -5.07412250e+00 2 7.77725524e-01 2.83504316e-01 -4.17068057e+00 | 7.77725524e-01 2.83504317e-01 -4.17068056e+00 3 -1.31437223e-01 -3.10200123e+00 5.35669256e+00 | -1.31437223e-01 -3.10200123e+00 5.35669256e+00 4 -1.05848556e+00 -1.07661812e-02 3.88811050e+00 | -1.05848556e+00 -1.07661813e-02 3.88811050e+00 5 4.12197263e-01 2.82926309e+00 -5.07412250e+00 | 4.12197263e-01 2.82926309e+00 -5.07412250e+00 6 7.77725524e-01 2.83504316e-01 -4.17068057e+00 | 7.77725524e-01 2.83504317e-01 -4.17068056e+00 7 -1.31437223e-01 -3.10200123e+00 5.35669256e+00 | -1.31437223e-01 -3.10200123e+00 5.35669256e+00 8 -1.05848556e+00 -1.07661812e-02 3.88811050e+00 | -1.05848556e+00 -1.07661813e-02 3.88811050e+00 9 4.12197263e-01 2.82926309e+00 -5.07412250e+00 | 4.12197263e-01 2.82926309e+00 -5.07412250e+00 10 7.77725524e-01 2.83504316e-01 -4.17068057e+00 | 7.77725524e-01 2.83504317e-01 -4.17068056e+00 11 -1.31437223e-01 -3.10200123e+00 5.35669256e+00 | -1.31437223e-01 -3.10200123e+00 5.35669256e+00 12 -1.05848556e+00 -1.07661812e-02 3.88811050e+00 | -1.05848556e+00 -1.07661813e-02 3.88811050e+00 13 4.12197263e-01 2.82926309e+00 -5.07412250e+00 | 4.12197263e-01 2.82926309e+00 -5.07412250e+00 14 7.77725524e-01 2.83504316e-01 -4.17068057e+00 | 7.77725524e-01 2.83504317e-01 -4.17068056e+00 15 -1.31437223e-01 -3.10200123e+00 5.35669256e+00 | -1.31437223e-01 -3.10200123e+00 5.35669256e+00 16 -1.05848556e+00 -1.07661812e-02 3.88811050e+00 | -1.05848556e+00 -1.07661813e-02 3.88811050e+00 17 4.12197263e-01 2.82926309e+00 -5.07412250e+00 | 4.12197263e-01 2.82926309e+00 -5.07412250e+00 18 7.77725524e-01 2.83504316e-01 -4.17068057e+00 | 7.77725524e-01 2.83504317e-01 -4.17068056e+00 19 -1.31437223e-01 -3.10200123e+00 5.35669256e+00 | -1.31437223e-01 -3.10200123e+00 5.35669256e+00 20 -1.05848556e+00 -1.07661812e-02 3.88811050e+00 | -1.05848556e+00 -1.07661813e-02 3.88811050e+00 21 4.12197263e-01 2.82926309e+00 -5.07412250e+00 | 4.12197263e-01 2.82926309e+00 -5.07412250e+00 22 7.77725524e-01 2.83504316e-01 -4.17068057e+00 | 7.77725524e-01 2.83504317e-01 -4.17068056e+00 23 -1.31437223e-01 -3.10200123e+00 5.35669256e+00 | -1.31437223e-01 -3.10200123e+00 5.35669256e+00 24 -1.05848556e+00 -1.07661812e-02 3.88811050e+00 | -1.05848556e+00 -1.07661813e-02 3.88811050e+00 25 4.12197263e-01 2.82926309e+00 -5.07412250e+00 | 4.12197263e-01 2.82926309e+00 -5.07412250e+00 26 7.77725524e-01 2.83504316e-01 -4.17068057e+00 | 7.77725524e-01 2.83504317e-01 -4.17068056e+00 27 -1.31437223e-01 -3.10200123e+00 5.35669256e+00 | -1.31437223e-01 -3.10200123e+00 5.35669256e+00 28 -1.05848556e+00 -1.07661812e-02 3.88811050e+00 | -1.05848556e+00 -1.07661813e-02 3.88811050e+00 29 4.12197263e-01 2.82926309e+00 -5.07412250e+00 | 4.12197263e-01 2.82926309e+00 -5.07412250e+00 30 7.77725524e-01 2.83504316e-01 -4.17068057e+00 | 7.77725524e-01 2.83504317e-01 -4.17068056e+00 31 -1.31437223e-01 -3.10200123e+00 5.35669256e+00 | -1.31437223e-01 -3.10200123e+00 5.35669256e+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)) = 15.403436233667454 2^p V(r_1,...,r_N) = 15.403436233667298 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 -1.48379403e+00 6.07343013e-01 -2.52401124e+00 | -1.48379403e+00 6.07343013e-01 -2.52401124e+00 1 2.48188992e+00 5.83096145e+00 -5.96131005e+00 | 2.48188992e+00 5.83096145e+00 -5.96131005e+00 2 7.47207300e-02 -1.29532189e-01 4.04425019e+00 | 7.47207300e-02 -1.29532189e-01 4.04425019e+00 3 -1.07281661e+00 -6.30877227e+00 4.44107110e+00 | -1.07281661e+00 -6.30877227e+00 4.44107110e+00 4 -1.48379403e+00 6.07343013e-01 -2.52401124e+00 | -1.48379403e+00 6.07343013e-01 -2.52401124e+00 5 2.48188992e+00 5.83096145e+00 -5.96131005e+00 | 2.48188992e+00 5.83096145e+00 -5.96131005e+00 6 7.47207300e-02 -1.29532189e-01 4.04425019e+00 | 7.47207300e-02 -1.29532189e-01 4.04425019e+00 7 -1.07281661e+00 -6.30877227e+00 4.44107110e+00 | -1.07281661e+00 -6.30877227e+00 4.44107110e+00 8 -1.48379403e+00 6.07343013e-01 -2.52401124e+00 | -1.48379403e+00 6.07343013e-01 -2.52401124e+00 9 2.48188992e+00 5.83096145e+00 -5.96131005e+00 | 2.48188992e+00 5.83096145e+00 -5.96131005e+00 10 7.47207300e-02 -1.29532189e-01 4.04425019e+00 | 7.47207300e-02 -1.29532189e-01 4.04425019e+00 11 -1.07281661e+00 -6.30877227e+00 4.44107110e+00 | -1.07281661e+00 -6.30877227e+00 4.44107110e+00 12 -1.48379403e+00 6.07343013e-01 -2.52401124e+00 | -1.48379403e+00 6.07343013e-01 -2.52401124e+00 13 2.48188992e+00 5.83096145e+00 -5.96131005e+00 | 2.48188992e+00 5.83096145e+00 -5.96131005e+00 14 7.47207300e-02 -1.29532189e-01 4.04425019e+00 | 7.47207300e-02 -1.29532189e-01 4.04425019e+00 15 -1.07281661e+00 -6.30877227e+00 4.44107110e+00 | -1.07281661e+00 -6.30877227e+00 4.44107110e+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)) = 20.045315598789955 2^p V(r_1,...,r_N) = 20.045315598789855 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 -3.68372881e+00 -2.23357292e+00 7.18360683e-01 | -3.68372881e+00 -2.23357292e+00 7.18360683e-01 1 1.82216361e+00 3.41895919e+00 -2.49904849e+00 | 1.82216361e+00 3.41895919e+00 -2.49904849e+00 2 1.59021090e+00 -3.02392468e+00 1.13095963e+00 | 1.59021090e+00 -3.02392468e+00 1.13095963e+00 3 2.71354306e-01 1.83853841e+00 6.49728177e-01 | 2.71354306e-01 1.83853841e+00 6.49728177e-01 4 -3.68372881e+00 -2.23357292e+00 7.18360683e-01 | -3.68372881e+00 -2.23357292e+00 7.18360683e-01 5 1.82216361e+00 3.41895919e+00 -2.49904849e+00 | 1.82216361e+00 3.41895919e+00 -2.49904849e+00 6 1.59021090e+00 -3.02392468e+00 1.13095963e+00 | 1.59021090e+00 -3.02392468e+00 1.13095963e+00 7 2.71354306e-01 1.83853841e+00 6.49728177e-01 | 2.71354306e-01 1.83853841e+00 6.49728177e-01 8 -3.68372881e+00 -2.23357292e+00 7.18360683e-01 | -3.68372881e+00 -2.23357292e+00 7.18360683e-01 9 1.82216361e+00 3.41895919e+00 -2.49904849e+00 | 1.82216361e+00 3.41895919e+00 -2.49904849e+00 10 1.59021090e+00 -3.02392468e+00 1.13095963e+00 | 1.59021090e+00 -3.02392468e+00 1.13095963e+00 11 2.71354306e-01 1.83853841e+00 6.49728177e-01 | 2.71354306e-01 1.83853841e+00 6.49728177e-01 12 -3.68372881e+00 -2.23357292e+00 7.18360683e-01 | -3.68372881e+00 -2.23357292e+00 7.18360683e-01 13 1.82216361e+00 3.41895919e+00 -2.49904849e+00 | 1.82216361e+00 3.41895919e+00 -2.49904849e+00 14 1.59021090e+00 -3.02392468e+00 1.13095963e+00 | 1.59021090e+00 -3.02392468e+00 1.13095963e+00 15 2.71354306e-01 1.83853841e+00 6.49728177e-01 | 2.71354306e-01 1.83853841e+00 6.49728177e-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)) = 1.3484719048265397 2^p V(r_1,...,r_N) = 1.3484719048265077 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 -5.39855930e+00 5.99277650e+00 -2.28166521e+00 | -5.39855930e+00 5.99277650e+00 -2.28166521e+00 1 5.81195902e+00 -7.98112585e+00 -7.77093178e-01 | 5.81195902e+00 -7.98112585e+00 -7.77093178e-01 2 -4.42074544e-01 1.36345306e+00 7.45277152e-01 | -4.42074544e-01 1.36345306e+00 7.45277152e-01 3 2.86748269e-02 6.24896291e-01 2.31348124e+00 | 2.86748269e-02 6.24896291e-01 2.31348124e+00 4 -5.39855930e+00 5.99277650e+00 -2.28166521e+00 | -5.39855930e+00 5.99277650e+00 -2.28166521e+00 5 5.81195902e+00 -7.98112585e+00 -7.77093178e-01 | 5.81195902e+00 -7.98112585e+00 -7.77093178e-01 6 -4.42074544e-01 1.36345306e+00 7.45277152e-01 | -4.42074544e-01 1.36345306e+00 7.45277152e-01 7 2.86748269e-02 6.24896291e-01 2.31348124e+00 | 2.86748269e-02 6.24896291e-01 2.31348124e+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)) = 17.119904412970964 2^p V(r_1,...,r_N) = 17.119904412970715 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 -1.13193969e-01 -1.21098419e+00 -9.67571220e-01 | -1.13193969e-01 -1.21098419e+00 -9.67571220e-01 1 -3.48341894e-01 -1.97880068e-01 8.01797264e-01 | -3.48341894e-01 -1.97880068e-01 8.01797264e-01 2 1.11295564e+00 1.64530769e+00 -1.56830864e-01 | 1.11295564e+00 1.64530769e+00 -1.56830864e-01 3 -6.51419774e-01 -2.36443436e-01 3.22604819e-01 | -6.51419774e-01 -2.36443436e-01 3.22604819e-01 4 -1.13193969e-01 -1.21098419e+00 -9.67571220e-01 | -1.13193969e-01 -1.21098419e+00 -9.67571220e-01 5 -3.48341894e-01 -1.97880068e-01 8.01797264e-01 | -3.48341894e-01 -1.97880068e-01 8.01797264e-01 6 1.11295564e+00 1.64530769e+00 -1.56830864e-01 | 1.11295564e+00 1.64530769e+00 -1.56830864e-01 7 -6.51419774e-01 -2.36443436e-01 3.22604819e-01 | -6.51419774e-01 -2.36443436e-01 3.22604819e-01 8 -1.13193969e-01 -1.21098419e+00 -9.67571220e-01 | -1.13193969e-01 -1.21098419e+00 -9.67571220e-01 9 -3.48341894e-01 -1.97880068e-01 8.01797264e-01 | -3.48341894e-01 -1.97880068e-01 8.01797264e-01 10 1.11295564e+00 1.64530769e+00 -1.56830864e-01 | 1.11295564e+00 1.64530769e+00 -1.56830864e-01 11 -6.51419774e-01 -2.36443436e-01 3.22604819e-01 | -6.51419774e-01 -2.36443436e-01 3.22604819e-01 12 -1.13193969e-01 -1.21098419e+00 -9.67571220e-01 | -1.13193969e-01 -1.21098419e+00 -9.67571220e-01 13 -3.48341894e-01 -1.97880068e-01 8.01797264e-01 | -3.48341894e-01 -1.97880068e-01 8.01797264e-01 14 1.11295564e+00 1.64530769e+00 -1.56830864e-01 | 1.11295564e+00 1.64530769e+00 -1.56830864e-01 15 -6.51419774e-01 -2.36443436e-01 3.22604819e-01 | -6.51419774e-01 -2.36443436e-01 3.22604819e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.3361921497386966 2^p V(r_1,...,r_N) = 2.336192149738722 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 -1.43361285e+00 6.83617109e-01 1.50270831e+00 | -1.43361285e+00 6.83617109e-01 1.50270831e+00 1 2.32713828e+00 8.29893032e-01 1.26856220e+00 | 2.32713828e+00 8.29893032e-01 1.26856220e+00 2 1.58991885e+00 -1.62890736e+00 -2.06721153e+00 | 1.58991885e+00 -1.62890736e+00 -2.06721153e+00 3 -2.48344428e+00 1.15397217e-01 -7.04058980e-01 | -2.48344428e+00 1.15397217e-01 -7.04058980e-01 4 -1.43361285e+00 6.83617109e-01 1.50270831e+00 | -1.43361285e+00 6.83617109e-01 1.50270831e+00 5 2.32713828e+00 8.29893032e-01 1.26856220e+00 | 2.32713828e+00 8.29893032e-01 1.26856220e+00 6 1.58991885e+00 -1.62890736e+00 -2.06721153e+00 | 1.58991885e+00 -1.62890736e+00 -2.06721153e+00 7 -2.48344428e+00 1.15397217e-01 -7.04058980e-01 | -2.48344428e+00 1.15397217e-01 -7.04058980e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.084197923831503 2^p V(r_1,...,r_N) = 2.084197923831463 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 -2.57335112e+00 -2.50564398e+00 8.46322192e-01 | -2.57335112e+00 -2.50564398e+00 8.46322192e-01 1 3.23668932e+00 2.45341138e+00 1.28791523e-01 | 3.23668932e+00 2.45341138e+00 1.28791523e-01 2 -5.22823953e+00 5.98470718e+00 -1.60592246e+00 | -5.22823953e+00 5.98470718e+00 -1.60592246e+00 3 4.56490132e+00 -5.93247458e+00 6.30808744e-01 | 4.56490132e+00 -5.93247458e+00 6.30808744e-01 4 -2.57335112e+00 -2.50564398e+00 8.46322192e-01 | -2.57335112e+00 -2.50564398e+00 8.46322192e-01 5 3.23668932e+00 2.45341138e+00 1.28791523e-01 | 3.23668932e+00 2.45341138e+00 1.28791523e-01 6 -5.22823953e+00 5.98470718e+00 -1.60592246e+00 | -5.22823953e+00 5.98470718e+00 -1.60592246e+00 7 4.56490132e+00 -5.93247458e+00 6.30808744e-01 | 4.56490132e+00 -5.93247458e+00 6.30808744e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 272.20320002605007 2^p V(r_1,...,r_N) = 272.20320002604774 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 -2.12756463e+01 -4.21726050e-01 2.00807463e+01 | -2.12756463e+01 -4.21726050e-01 2.00807463e+01 1 1.47888826e+01 7.70789019e+00 8.27352075e+00 | 1.47888826e+01 7.70789019e+00 8.27352075e+00 2 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 | 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 3 -1.25168156e+00 6.14883792e+00 -1.12985010e+01 | -1.25168156e+00 6.14883792e+00 -1.12985010e+01 4 -2.12756463e+01 -4.21726050e-01 2.00807463e+01 | -2.12756463e+01 -4.21726050e-01 2.00807463e+01 5 1.47888826e+01 7.70789019e+00 8.27352075e+00 | 1.47888826e+01 7.70789019e+00 8.27352075e+00 6 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 | 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 7 -1.25168156e+00 6.14883792e+00 -1.12985010e+01 | -1.25168156e+00 6.14883792e+00 -1.12985010e+01 8 -2.12756463e+01 -4.21726050e-01 2.00807463e+01 | -2.12756463e+01 -4.21726050e-01 2.00807463e+01 9 1.47888826e+01 7.70789019e+00 8.27352075e+00 | 1.47888826e+01 7.70789019e+00 8.27352075e+00 10 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 | 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 11 -1.25168156e+00 6.14883792e+00 -1.12985010e+01 | -1.25168156e+00 6.14883792e+00 -1.12985010e+01 12 -2.12756463e+01 -4.21726050e-01 2.00807463e+01 | -2.12756463e+01 -4.21726050e-01 2.00807463e+01 13 1.47888826e+01 7.70789019e+00 8.27352075e+00 | 1.47888826e+01 7.70789019e+00 8.27352075e+00 14 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 | 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 15 -1.25168156e+00 6.14883792e+00 -1.12985010e+01 | -1.25168156e+00 6.14883792e+00 -1.12985010e+01 16 -2.12756463e+01 -4.21726050e-01 2.00807463e+01 | -2.12756463e+01 -4.21726050e-01 2.00807463e+01 17 1.47888826e+01 7.70789019e+00 8.27352075e+00 | 1.47888826e+01 7.70789019e+00 8.27352075e+00 18 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 | 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 19 -1.25168156e+00 6.14883792e+00 -1.12985010e+01 | -1.25168156e+00 6.14883792e+00 -1.12985010e+01 20 -2.12756463e+01 -4.21726050e-01 2.00807463e+01 | -2.12756463e+01 -4.21726050e-01 2.00807463e+01 21 1.47888826e+01 7.70789019e+00 8.27352075e+00 | 1.47888826e+01 7.70789019e+00 8.27352075e+00 22 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 | 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 23 -1.25168156e+00 6.14883792e+00 -1.12985010e+01 | -1.25168156e+00 6.14883792e+00 -1.12985010e+01 24 -2.12756463e+01 -4.21726050e-01 2.00807463e+01 | -2.12756463e+01 -4.21726050e-01 2.00807463e+01 25 1.47888826e+01 7.70789019e+00 8.27352075e+00 | 1.47888826e+01 7.70789019e+00 8.27352075e+00 26 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 | 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 27 -1.25168156e+00 6.14883792e+00 -1.12985010e+01 | -1.25168156e+00 6.14883792e+00 -1.12985010e+01 28 -2.12756463e+01 -4.21726050e-01 2.00807463e+01 | -2.12756463e+01 -4.21726050e-01 2.00807463e+01 29 1.47888826e+01 7.70789019e+00 8.27352075e+00 | 1.47888826e+01 7.70789019e+00 8.27352075e+00 30 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 | 7.73844529e+00 -1.34350021e+01 -1.70557660e+01 31 -1.25168156e+00 6.14883792e+00 -1.12985010e+01 | -1.25168156e+00 6.14883792e+00 -1.12985010e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 108.06443737314645 2^p V(r_1,...,r_N) = 108.06443737314652 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 -1.24675849e+01 8.58179258e+00 -2.34761186e+01 | -1.24675849e+01 8.58179258e+00 -2.34761186e+01 1 1.16479292e+01 -5.18322973e+00 -2.34651560e+01 | 1.16479292e+01 -5.18322973e+00 -2.34651560e+01 2 2.57538619e+01 1.91725198e+01 2.05806066e+01 | 2.57538619e+01 1.91725198e+01 2.05806066e+01 3 -2.49342062e+01 -2.25710827e+01 2.63606680e+01 | -2.49342062e+01 -2.25710827e+01 2.63606680e+01 4 -1.24675849e+01 8.58179258e+00 -2.34761186e+01 | -1.24675849e+01 8.58179258e+00 -2.34761186e+01 5 1.16479292e+01 -5.18322973e+00 -2.34651560e+01 | 1.16479292e+01 -5.18322973e+00 -2.34651560e+01 6 2.57538619e+01 1.91725198e+01 2.05806066e+01 | 2.57538619e+01 1.91725198e+01 2.05806066e+01 7 -2.49342062e+01 -2.25710827e+01 2.63606680e+01 | -2.49342062e+01 -2.25710827e+01 2.63606680e+01 8 -1.24675849e+01 8.58179258e+00 -2.34761186e+01 | -1.24675849e+01 8.58179258e+00 -2.34761186e+01 9 1.16479292e+01 -5.18322973e+00 -2.34651560e+01 | 1.16479292e+01 -5.18322973e+00 -2.34651560e+01 10 2.57538619e+01 1.91725198e+01 2.05806066e+01 | 2.57538619e+01 1.91725198e+01 2.05806066e+01 11 -2.49342062e+01 -2.25710827e+01 2.63606680e+01 | -2.49342062e+01 -2.25710827e+01 2.63606680e+01 12 -1.24675849e+01 8.58179258e+00 -2.34761186e+01 | -1.24675849e+01 8.58179258e+00 -2.34761186e+01 13 1.16479292e+01 -5.18322973e+00 -2.34651560e+01 | 1.16479292e+01 -5.18322973e+00 -2.34651560e+01 14 2.57538619e+01 1.91725198e+01 2.05806066e+01 | 2.57538619e+01 1.91725198e+01 2.05806066e+01 15 -2.49342062e+01 -2.25710827e+01 2.63606680e+01 | -2.49342062e+01 -2.25710827e+01 2.63606680e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 111.11937396455231 2^p V(r_1,...,r_N) = 111.11937396455421 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 -1.60736387e+01 -2.86882452e+01 -7.11500620e+00 | -1.60736387e+01 -2.86882452e+01 -7.11500620e+00 1 2.27500338e+01 3.10564920e+01 -1.50041139e+01 | 2.27500338e+01 3.10564920e+01 -1.50041139e+01 2 1.20805373e+01 -2.49449505e+01 1.11255235e+01 | 1.20805373e+01 -2.49449505e+01 1.11255235e+01 3 -1.87569325e+01 2.25767038e+01 1.09935966e+01 | -1.87569325e+01 2.25767038e+01 1.09935966e+01 4 -1.60736387e+01 -2.86882452e+01 -7.11500620e+00 | -1.60736387e+01 -2.86882452e+01 -7.11500620e+00 5 2.27500338e+01 3.10564920e+01 -1.50041139e+01 | 2.27500338e+01 3.10564920e+01 -1.50041139e+01 6 1.20805373e+01 -2.49449505e+01 1.11255235e+01 | 1.20805373e+01 -2.49449505e+01 1.11255235e+01 7 -1.87569325e+01 2.25767038e+01 1.09935966e+01 | -1.87569325e+01 2.25767038e+01 1.09935966e+01 8 -1.60736387e+01 -2.86882452e+01 -7.11500620e+00 | -1.60736387e+01 -2.86882452e+01 -7.11500620e+00 9 2.27500338e+01 3.10564920e+01 -1.50041139e+01 | 2.27500338e+01 3.10564920e+01 -1.50041139e+01 10 1.20805373e+01 -2.49449505e+01 1.11255235e+01 | 1.20805373e+01 -2.49449505e+01 1.11255235e+01 11 -1.87569325e+01 2.25767038e+01 1.09935966e+01 | -1.87569325e+01 2.25767038e+01 1.09935966e+01 12 -1.60736387e+01 -2.86882452e+01 -7.11500620e+00 | -1.60736387e+01 -2.86882452e+01 -7.11500620e+00 13 2.27500338e+01 3.10564920e+01 -1.50041139e+01 | 2.27500338e+01 3.10564920e+01 -1.50041139e+01 14 1.20805373e+01 -2.49449505e+01 1.11255235e+01 | 1.20805373e+01 -2.49449505e+01 1.11255235e+01 15 -1.87569325e+01 2.25767038e+01 1.09935966e+01 | -1.87569325e+01 2.25767038e+01 1.09935966e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 20.449841759416948 2^p V(r_1,...,r_N) = 20.449841759416955 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 -4.69577992e+00 -1.43608291e+01 -1.20987734e+01 | -4.69577992e+00 -1.43608291e+01 -1.20987734e+01 1 -2.25678077e+00 8.54245056e+00 -1.72326804e+01 | -2.25678077e+00 8.54245056e+00 -1.72326804e+01 2 2.67660780e+00 -8.44797644e+00 1.34028636e+01 | 2.67660780e+00 -8.44797644e+00 1.34028636e+01 3 4.27595290e+00 1.42663550e+01 1.59285902e+01 | 4.27595290e+00 1.42663550e+01 1.59285902e+01 4 -4.69577992e+00 -1.43608291e+01 -1.20987734e+01 | -4.69577992e+00 -1.43608291e+01 -1.20987734e+01 5 -2.25678077e+00 8.54245056e+00 -1.72326804e+01 | -2.25678077e+00 8.54245056e+00 -1.72326804e+01 6 2.67660780e+00 -8.44797644e+00 1.34028636e+01 | 2.67660780e+00 -8.44797644e+00 1.34028636e+01 7 4.27595290e+00 1.42663550e+01 1.59285902e+01 | 4.27595290e+00 1.42663550e+01 1.59285902e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 99.8646640792897 2^p V(r_1,...,r_N) = 99.86466407928954 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 -2.23771187e+01 5.15946604e+00 8.42089366e+00 | -2.23771187e+01 5.15946604e+00 8.42089366e+00 1 1.93628971e+01 -5.06004782e+00 1.25337193e+01 | 1.93628971e+01 -5.06004782e+00 1.25337193e+01 2 3.28502655e+01 1.88255255e+01 -1.41555520e+01 | 3.28502655e+01 1.88255255e+01 -1.41555520e+01 3 -2.98360440e+01 -1.89249437e+01 -6.79906099e+00 | -2.98360440e+01 -1.89249437e+01 -6.79906099e+00 4 -2.23771187e+01 5.15946604e+00 8.42089366e+00 | -2.23771187e+01 5.15946604e+00 8.42089366e+00 5 1.93628971e+01 -5.06004782e+00 1.25337193e+01 | 1.93628971e+01 -5.06004782e+00 1.25337193e+01 6 3.28502655e+01 1.88255255e+01 -1.41555520e+01 | 3.28502655e+01 1.88255255e+01 -1.41555520e+01 7 -2.98360440e+01 -1.89249437e+01 -6.79906099e+00 | -2.98360440e+01 -1.89249437e+01 -6.79906099e+00 8 -2.23771187e+01 5.15946604e+00 8.42089366e+00 | -2.23771187e+01 5.15946604e+00 8.42089366e+00 9 1.93628971e+01 -5.06004782e+00 1.25337193e+01 | 1.93628971e+01 -5.06004782e+00 1.25337193e+01 10 3.28502655e+01 1.88255255e+01 -1.41555520e+01 | 3.28502655e+01 1.88255255e+01 -1.41555520e+01 11 -2.98360440e+01 -1.89249437e+01 -6.79906099e+00 | -2.98360440e+01 -1.89249437e+01 -6.79906099e+00 12 -2.23771187e+01 5.15946604e+00 8.42089366e+00 | -2.23771187e+01 5.15946604e+00 8.42089366e+00 13 1.93628971e+01 -5.06004782e+00 1.25337193e+01 | 1.93628971e+01 -5.06004782e+00 1.25337193e+01 14 3.28502655e+01 1.88255255e+01 -1.41555520e+01 | 3.28502655e+01 1.88255255e+01 -1.41555520e+01 15 -2.98360440e+01 -1.89249437e+01 -6.79906099e+00 | -2.98360440e+01 -1.89249437e+01 -6.79906099e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 22.41890357270711 2^p V(r_1,...,r_N) = 22.418903572707134 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 -1.75540779e+01 6.68058871e+00 -1.06240241e+01 | -1.75540779e+01 6.68058871e+00 -1.06240241e+01 1 1.65746166e+01 -5.70797495e+00 -1.46910289e+01 | 1.65746166e+01 -5.70797495e+00 -1.46910289e+01 2 1.32880192e+01 5.84692364e+00 9.51625193e+00 | 1.32880192e+01 5.84692364e+00 9.51625193e+00 3 -1.23085579e+01 -6.81953740e+00 1.57988011e+01 | -1.23085579e+01 -6.81953740e+00 1.57988011e+01 4 -1.75540779e+01 6.68058871e+00 -1.06240241e+01 | -1.75540779e+01 6.68058871e+00 -1.06240241e+01 5 1.65746166e+01 -5.70797495e+00 -1.46910289e+01 | 1.65746166e+01 -5.70797495e+00 -1.46910289e+01 6 1.32880192e+01 5.84692364e+00 9.51625193e+00 | 1.32880192e+01 5.84692364e+00 9.51625193e+00 7 -1.23085579e+01 -6.81953740e+00 1.57988011e+01 | -1.23085579e+01 -6.81953740e+00 1.57988011e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 29.043916132649635 2^p V(r_1,...,r_N) = 29.043916132649642 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 -1.67503988e+01 -1.74523967e+01 -5.97743551e+00 | -1.67503988e+01 -1.74523967e+01 -5.97743551e+00 1 1.36667232e+01 2.05424179e+01 -7.64675164e+00 | 1.36667232e+01 2.05424179e+01 -7.64675164e+00 2 1.86144730e+01 -1.73520857e+01 1.21129133e+01 | 1.86144730e+01 -1.73520857e+01 1.21129133e+01 3 -1.55307974e+01 1.42620646e+01 1.51127381e+00 | -1.55307974e+01 1.42620646e+01 1.51127381e+00 4 -1.67503988e+01 -1.74523967e+01 -5.97743551e+00 | -1.67503988e+01 -1.74523967e+01 -5.97743551e+00 5 1.36667232e+01 2.05424179e+01 -7.64675164e+00 | 1.36667232e+01 2.05424179e+01 -7.64675164e+00 6 1.86144730e+01 -1.73520857e+01 1.21129133e+01 | 1.86144730e+01 -1.73520857e+01 1.21129133e+01 7 -1.55307974e+01 1.42620646e+01 1.51127381e+00 | -1.55307974e+01 1.42620646e+01 1.51127381e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = TTT (Configuration in file "config-HOZn-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)) = -15.451372772417555 2^p V(r_1,...,r_N) = -14.886933877270396 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 -1.98386953e+00 6.29276810e+00 9.44291173e-01 | -1.98604179e+00 6.29353282e+00 9.46414399e-01 ERR 1 -1.16418622e+00 -1.53788412e+00 1.92910714e+00 | -1.12312599e+00 -1.57603430e+00 1.89148964e+00 ERR 2 2.52031023e+00 -1.37562784e+00 -4.29202524e+00 | 2.53206990e+00 -1.29041726e+00 -4.20287719e+00 ERR 3 6.27745517e-01 -3.37925614e+00 1.41862693e+00 | 5.77097887e-01 -3.42708125e+00 1.36497315e+00 ERR 4 -1.98386953e+00 6.29276810e+00 9.44291173e-01 | -1.98604179e+00 6.29353282e+00 9.46414399e-01 ERR 5 -1.16418622e+00 -1.53788412e+00 1.92910714e+00 | -1.12312599e+00 -1.57603430e+00 1.89148964e+00 ERR 6 2.52031023e+00 -1.37562784e+00 -4.29202524e+00 | 2.53206990e+00 -1.29041726e+00 -4.20287719e+00 ERR 7 6.27745517e-01 -3.37925614e+00 1.41862693e+00 | 5.77097887e-01 -3.42708125e+00 1.36497315e+00 ERR 8 -1.98386953e+00 6.29276810e+00 9.44291173e-01 | -1.98604179e+00 6.29353282e+00 9.46414399e-01 ERR 9 -1.16418622e+00 -1.53788412e+00 1.92910714e+00 | -1.12312599e+00 -1.57603430e+00 1.89148964e+00 ERR 10 2.52031023e+00 -1.37562784e+00 -4.29202524e+00 | 2.53206990e+00 -1.29041726e+00 -4.20287719e+00 ERR 11 6.27745517e-01 -3.37925614e+00 1.41862693e+00 | 5.77097887e-01 -3.42708125e+00 1.36497315e+00 ERR 12 -1.98386953e+00 6.29276810e+00 9.44291173e-01 | -1.98604179e+00 6.29353282e+00 9.46414399e-01 ERR 13 -1.16418622e+00 -1.53788412e+00 1.92910714e+00 | -1.12312599e+00 -1.57603430e+00 1.89148964e+00 ERR 14 2.52031023e+00 -1.37562784e+00 -4.29202524e+00 | 2.53206990e+00 -1.29041726e+00 -4.20287719e+00 ERR 15 6.27745517e-01 -3.37925614e+00 1.41862693e+00 | 5.77097887e-01 -3.42708125e+00 1.36497315e+00 ERR 16 -1.98386953e+00 6.29276810e+00 9.44291173e-01 | -1.98604179e+00 6.29353282e+00 9.46414399e-01 ERR 17 -1.16418622e+00 -1.53788412e+00 1.92910714e+00 | -1.12312599e+00 -1.57603430e+00 1.89148964e+00 ERR 18 2.52031023e+00 -1.37562784e+00 -4.29202524e+00 | 2.53206990e+00 -1.29041726e+00 -4.20287719e+00 ERR 19 6.27745517e-01 -3.37925614e+00 1.41862693e+00 | 5.77097887e-01 -3.42708125e+00 1.36497315e+00 ERR 20 -1.98386953e+00 6.29276810e+00 9.44291173e-01 | -1.98604179e+00 6.29353282e+00 9.46414399e-01 ERR 21 -1.16418622e+00 -1.53788412e+00 1.92910714e+00 | -1.12312599e+00 -1.57603430e+00 1.89148964e+00 ERR 22 2.52031023e+00 -1.37562784e+00 -4.29202524e+00 | 2.53206990e+00 -1.29041726e+00 -4.20287719e+00 ERR 23 6.27745517e-01 -3.37925614e+00 1.41862693e+00 | 5.77097887e-01 -3.42708125e+00 1.36497315e+00 ERR 24 -1.98386953e+00 6.29276810e+00 9.44291173e-01 | -1.98604179e+00 6.29353282e+00 9.46414399e-01 ERR 25 -1.16418622e+00 -1.53788412e+00 1.92910714e+00 | -1.12312599e+00 -1.57603430e+00 1.89148964e+00 ERR 26 2.52031023e+00 -1.37562784e+00 -4.29202524e+00 | 2.53206990e+00 -1.29041726e+00 -4.20287719e+00 ERR 27 6.27745517e-01 -3.37925614e+00 1.41862693e+00 | 5.77097887e-01 -3.42708125e+00 1.36497315e+00 ERR 28 -1.98386953e+00 6.29276810e+00 9.44291173e-01 | -1.98604179e+00 6.29353282e+00 9.46414399e-01 ERR 29 -1.16418622e+00 -1.53788412e+00 1.92910714e+00 | -1.12312599e+00 -1.57603430e+00 1.89148964e+00 ERR 30 2.52031023e+00 -1.37562784e+00 -4.29202524e+00 | 2.53206990e+00 -1.29041726e+00 -4.20287719e+00 ERR 31 6.27745517e-01 -3.37925614e+00 1.41862693e+00 | 5.77097887e-01 -3.42708125e+00 1.36497315e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = TTF (Configuration in file "config-HOZn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.8084054272869395 2^p V(r_1,...,r_N) = 0.980250650927694 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 -2.84965591e+00 4.83947917e+00 1.11107048e+00 | -2.84688347e+00 4.83802175e+00 1.10450571e+00 ERR 1 4.19926795e+00 -4.96096143e+00 -1.29381853e+00 | 4.19941119e+00 -4.96097744e+00 -1.29290747e+00 ERR 2 7.57754528e-01 -1.72122237e+00 -4.10103428e+00 | 7.32775758e-01 -1.64507077e+00 -4.05285530e+00 ERR 3 -2.10736657e+00 1.84270463e+00 4.28378233e+00 | -2.08530348e+00 1.76802647e+00 4.24125707e+00 ERR 4 -2.84965591e+00 4.83947917e+00 1.11107048e+00 | -2.84688347e+00 4.83802175e+00 1.10450571e+00 ERR 5 4.19926795e+00 -4.96096143e+00 -1.29381853e+00 | 4.19941119e+00 -4.96097744e+00 -1.29290747e+00 ERR 6 7.57754528e-01 -1.72122237e+00 -4.10103428e+00 | 7.32775758e-01 -1.64507077e+00 -4.05285530e+00 ERR 7 -2.10736657e+00 1.84270463e+00 4.28378233e+00 | -2.08530348e+00 1.76802647e+00 4.24125707e+00 ERR 8 -2.84965591e+00 4.83947917e+00 1.11107048e+00 | -2.84688347e+00 4.83802175e+00 1.10450571e+00 ERR 9 4.19926795e+00 -4.96096143e+00 -1.29381853e+00 | 4.19941119e+00 -4.96097744e+00 -1.29290747e+00 ERR 10 7.57754528e-01 -1.72122237e+00 -4.10103428e+00 | 7.32775758e-01 -1.64507077e+00 -4.05285530e+00 ERR 11 -2.10736657e+00 1.84270463e+00 4.28378233e+00 | -2.08530348e+00 1.76802647e+00 4.24125707e+00 ERR 12 -2.84965591e+00 4.83947917e+00 1.11107048e+00 | -2.84688347e+00 4.83802175e+00 1.10450571e+00 ERR 13 4.19926795e+00 -4.96096143e+00 -1.29381853e+00 | 4.19941119e+00 -4.96097744e+00 -1.29290747e+00 ERR 14 7.57754528e-01 -1.72122237e+00 -4.10103428e+00 | 7.32775758e-01 -1.64507077e+00 -4.05285530e+00 ERR 15 -2.10736657e+00 1.84270463e+00 4.28378233e+00 | -2.08530348e+00 1.76802647e+00 4.24125707e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = TFT (Configuration in file "config-HOZn-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)) = 8.175424642497662 2^p V(r_1,...,r_N) = 8.307109742728928 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 -4.76466412e+00 8.13291742e-01 4.96464382e+00 | -4.76191346e+00 7.94788959e-01 4.96402509e+00 ERR 1 -2.47291773e+00 -4.32128878e+00 1.44041914e+00 | -2.40751720e+00 -4.25209614e+00 1.42511599e+00 ERR 2 9.55126581e+00 -4.68130756e+00 -4.02008104e+00 | 9.55118178e+00 -4.68006214e+00 -4.02019287e+00 ERR 3 -2.31368396e+00 8.18930460e+00 -2.38498192e+00 | -2.38175112e+00 8.13736932e+00 -2.36894821e+00 ERR 4 -4.76466412e+00 8.13291742e-01 4.96464382e+00 | -4.76191346e+00 7.94788959e-01 4.96402509e+00 ERR 5 -2.47291773e+00 -4.32128878e+00 1.44041914e+00 | -2.40751720e+00 -4.25209614e+00 1.42511599e+00 ERR 6 9.55126581e+00 -4.68130756e+00 -4.02008104e+00 | 9.55118178e+00 -4.68006214e+00 -4.02019287e+00 ERR 7 -2.31368396e+00 8.18930460e+00 -2.38498192e+00 | -2.38175112e+00 8.13736932e+00 -2.36894821e+00 ERR 8 -4.76466412e+00 8.13291742e-01 4.96464382e+00 | -4.76191346e+00 7.94788959e-01 4.96402509e+00 ERR 9 -2.47291773e+00 -4.32128878e+00 1.44041914e+00 | -2.40751720e+00 -4.25209614e+00 1.42511599e+00 ERR 10 9.55126581e+00 -4.68130756e+00 -4.02008104e+00 | 9.55118178e+00 -4.68006214e+00 -4.02019287e+00 ERR 11 -2.31368396e+00 8.18930460e+00 -2.38498192e+00 | -2.38175112e+00 8.13736932e+00 -2.36894821e+00 ERR 12 -4.76466412e+00 8.13291742e-01 4.96464382e+00 | -4.76191346e+00 7.94788959e-01 4.96402509e+00 ERR 13 -2.47291773e+00 -4.32128878e+00 1.44041914e+00 | -2.40751720e+00 -4.25209614e+00 1.42511599e+00 ERR 14 9.55126581e+00 -4.68130756e+00 -4.02008104e+00 | 9.55118178e+00 -4.68006214e+00 -4.02019287e+00 ERR 15 -2.31368396e+00 8.18930460e+00 -2.38498192e+00 | -2.38175112e+00 8.13736932e+00 -2.36894821e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = TFF (Configuration in file "config-HOZn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.28621717809967606 2^p V(r_1,...,r_N) = -0.2646992296106702 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 -4.50793197e-01 2.27149587e+00 -5.09793579e+00 | -4.54080371e-01 2.24405804e+00 -5.09647235e+00 ERR 1 -2.46123635e+00 -2.38074257e+00 5.18965992e+00 | -2.47129324e+00 -2.35293812e+00 5.16563085e+00 ERR 2 4.28229797e+00 -8.34269573e+00 3.76930565e+00 | 4.28229685e+00 -8.34258055e+00 3.76921216e+00 ERR 3 -1.37026842e+00 8.45194243e+00 -3.86102978e+00 | -1.35692323e+00 8.45146062e+00 -3.83837066e+00 ERR 4 -4.50793197e-01 2.27149587e+00 -5.09793579e+00 | -4.54080371e-01 2.24405804e+00 -5.09647235e+00 ERR 5 -2.46123635e+00 -2.38074257e+00 5.18965992e+00 | -2.47129324e+00 -2.35293812e+00 5.16563085e+00 ERR 6 4.28229797e+00 -8.34269573e+00 3.76930565e+00 | 4.28229685e+00 -8.34258055e+00 3.76921216e+00 ERR 7 -1.37026842e+00 8.45194243e+00 -3.86102978e+00 | -1.35692323e+00 8.45146062e+00 -3.83837066e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = FTT (Configuration in file "config-HOZn-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)) = -21.535570227652354 2^p V(r_1,...,r_N) = -21.520525782810537 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 -1.03869653e+00 -1.30523130e-01 9.95775019e-01 | -1.05387345e+00 -1.30523541e-01 9.92400846e-01 ERR 1 4.12921138e+00 1.35722927e+00 -1.64516046e+00 | 4.12916863e+00 1.35728096e+00 -1.64521871e+00 ERR 2 -1.89969263e+00 -4.41727715e-01 2.18115172e-01 | -1.87447947e+00 -4.44683695e-01 2.22022578e-01 ERR 3 -1.19082222e+00 -7.84978421e-01 4.31270270e-01 | -1.20081571e+00 -7.82073728e-01 4.30795283e-01 ERR 4 -1.03869653e+00 -1.30523130e-01 9.95775019e-01 | -1.05387345e+00 -1.30523541e-01 9.92400846e-01 ERR 5 4.12921138e+00 1.35722927e+00 -1.64516046e+00 | 4.12916863e+00 1.35728096e+00 -1.64521871e+00 ERR 6 -1.89969263e+00 -4.41727715e-01 2.18115172e-01 | -1.87447947e+00 -4.44683695e-01 2.22022578e-01 ERR 7 -1.19082222e+00 -7.84978421e-01 4.31270270e-01 | -1.20081571e+00 -7.82073728e-01 4.30795283e-01 ERR 8 -1.03869653e+00 -1.30523130e-01 9.95775019e-01 | -1.05387345e+00 -1.30523541e-01 9.92400846e-01 ERR 9 4.12921138e+00 1.35722927e+00 -1.64516046e+00 | 4.12916863e+00 1.35728096e+00 -1.64521871e+00 ERR 10 -1.89969263e+00 -4.41727715e-01 2.18115172e-01 | -1.87447947e+00 -4.44683695e-01 2.22022578e-01 ERR 11 -1.19082222e+00 -7.84978421e-01 4.31270270e-01 | -1.20081571e+00 -7.82073728e-01 4.30795283e-01 ERR 12 -1.03869653e+00 -1.30523130e-01 9.95775019e-01 | -1.05387345e+00 -1.30523541e-01 9.92400846e-01 ERR 13 4.12921138e+00 1.35722927e+00 -1.64516046e+00 | 4.12916863e+00 1.35728096e+00 -1.64521871e+00 ERR 14 -1.89969263e+00 -4.41727715e-01 2.18115172e-01 | -1.87447947e+00 -4.44683695e-01 2.22022578e-01 ERR 15 -1.19082222e+00 -7.84978421e-01 4.31270270e-01 | -1.20081571e+00 -7.82073728e-01 4.30795283e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = FTF (Configuration in file "config-HOZn-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)) = -3.7564237958859037 2^p V(r_1,...,r_N) = -3.7127559580619907 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 1.76305194e+00 2.54544087e-01 -4.42307764e+00 | 1.72799717e+00 2.47082133e-01 -4.42029848e+00 ERR 1 -1.99068935e+00 -2.88529038e+00 3.11428904e+00 | -1.96386045e+00 -2.85730441e+00 3.06576000e+00 ERR 2 2.30716501e+00 1.47561885e+00 -2.92868050e+00 | 2.31519364e+00 1.45511936e+00 -2.88271513e+00 ERR 3 -2.07952760e+00 1.15512745e+00 4.23746910e+00 | -2.07933036e+00 1.15510291e+00 4.23725361e+00 ERR 4 1.76305194e+00 2.54544087e-01 -4.42307764e+00 | 1.72799717e+00 2.47082133e-01 -4.42029848e+00 ERR 5 -1.99068935e+00 -2.88529038e+00 3.11428904e+00 | -1.96386045e+00 -2.85730441e+00 3.06576000e+00 ERR 6 2.30716501e+00 1.47561885e+00 -2.92868050e+00 | 2.31519364e+00 1.45511936e+00 -2.88271513e+00 ERR 7 -2.07952760e+00 1.15512745e+00 4.23746910e+00 | -2.07933036e+00 1.15510291e+00 4.23725361e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = FFT (Configuration in file "config-HOZn-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)) = 5.279328906545382 2^p V(r_1,...,r_N) = 5.296051764173454 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 -4.23885155e-01 -8.71605887e+00 1.20821344e+01 | -4.23821818e-01 -8.71599642e+00 1.20821475e+01 ERR 1 -2.76702958e+00 -4.96956154e+00 2.18106188e+00 | -2.75970618e+00 -4.93085807e+00 2.18727457e+00 ERR 2 4.64400797e+00 3.08639812e+00 -4.29942124e+00 | 4.64370952e+00 3.04956969e+00 -4.30525403e+00 ERR 3 -1.45309323e+00 1.05992223e+01 -9.96377500e+00 | -1.46018153e+00 1.05972848e+01 -9.96416799e+00 ERR 4 -4.23885155e-01 -8.71605887e+00 1.20821344e+01 | -4.23821818e-01 -8.71599642e+00 1.20821475e+01 ERR 5 -2.76702958e+00 -4.96956154e+00 2.18106188e+00 | -2.75970618e+00 -4.93085807e+00 2.18727457e+00 ERR 6 4.64400797e+00 3.08639812e+00 -4.29942124e+00 | 4.64370952e+00 3.04956969e+00 -4.30525403e+00 ERR 7 -1.45309323e+00 1.05992223e+01 -9.96377500e+00 | -1.46018153e+00 1.05972848e+01 -9.96416799e+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 This is an error in the implementation of the model.