!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 Supported species : Al U random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 365.88099846980356 2^p V(r_1,...,r_N) = 365.880998469804 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 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 | 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 1 -3.81354477e+01 -2.08253556e+01 4.43182191e+01 | -3.81354477e+01 -2.08253556e+01 4.43182191e+01 2 -3.11151895e+01 3.99391159e+01 -9.50692297e+00 | -3.11151895e+01 3.99391159e+01 -9.50692297e+00 3 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 | 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 4 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 | 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 5 -3.81354477e+01 -2.08253556e+01 4.43182191e+01 | -3.81354477e+01 -2.08253556e+01 4.43182191e+01 6 -3.11151895e+01 3.99391159e+01 -9.50692297e+00 | -3.11151895e+01 3.99391159e+01 -9.50692297e+00 7 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 | 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 8 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 | 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 9 -3.81354477e+01 -2.08253556e+01 4.43182191e+01 | -3.81354477e+01 -2.08253556e+01 4.43182191e+01 10 -3.11151895e+01 3.99391159e+01 -9.50692297e+00 | -3.11151895e+01 3.99391159e+01 -9.50692297e+00 11 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 | 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 12 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 | 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 13 -3.81354477e+01 -2.08253556e+01 4.43182191e+01 | -3.81354477e+01 -2.08253556e+01 4.43182191e+01 14 -3.11151895e+01 3.99391159e+01 -9.50692297e+00 | -3.11151895e+01 3.99391159e+01 -9.50692297e+00 15 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 | 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 16 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 | 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 17 -3.81354477e+01 -2.08253556e+01 4.43182191e+01 | -3.81354477e+01 -2.08253556e+01 4.43182191e+01 18 -3.11151895e+01 3.99391159e+01 -9.50692297e+00 | -3.11151895e+01 3.99391159e+01 -9.50692297e+00 19 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 | 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 20 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 | 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 21 -3.81354477e+01 -2.08253556e+01 4.43182191e+01 | -3.81354477e+01 -2.08253556e+01 4.43182191e+01 22 -3.11151895e+01 3.99391159e+01 -9.50692297e+00 | -3.11151895e+01 3.99391159e+01 -9.50692297e+00 23 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 | 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 24 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 | 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 25 -3.81354477e+01 -2.08253556e+01 4.43182191e+01 | -3.81354477e+01 -2.08253556e+01 4.43182191e+01 26 -3.11151895e+01 3.99391159e+01 -9.50692297e+00 | -3.11151895e+01 3.99391159e+01 -9.50692297e+00 27 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 | 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 28 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 | 1.75759568e+01 -1.33939326e+01 -2.10211403e+01 29 -3.81354477e+01 -2.08253556e+01 4.43182191e+01 | -3.81354477e+01 -2.08253556e+01 4.43182191e+01 30 -3.11151895e+01 3.99391159e+01 -9.50692297e+00 | -3.11151895e+01 3.99391159e+01 -9.50692297e+00 31 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 | 5.16746804e+01 -5.71982772e+00 -1.37901558e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 280.3938988538859 2^p V(r_1,...,r_N) = 280.39389885388584 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 7.53670789e+01 -1.36216141e+01 -8.77531566e+01 | 7.53670789e+01 -1.36216141e+01 -8.77531566e+01 1 -2.89428126e+01 1.00818507e+01 -4.91679948e+01 | -2.89428126e+01 1.00818507e+01 -4.91679948e+01 2 -6.80840791e+01 -1.54603893e+01 8.88886421e+01 | -6.80840791e+01 -1.54603893e+01 8.88886421e+01 3 2.16598129e+01 1.90001527e+01 4.80325094e+01 | 2.16598129e+01 1.90001527e+01 4.80325094e+01 4 7.53670789e+01 -1.36216141e+01 -8.77531566e+01 | 7.53670789e+01 -1.36216141e+01 -8.77531566e+01 5 -2.89428126e+01 1.00818507e+01 -4.91679948e+01 | -2.89428126e+01 1.00818507e+01 -4.91679948e+01 6 -6.80840791e+01 -1.54603893e+01 8.88886421e+01 | -6.80840791e+01 -1.54603893e+01 8.88886421e+01 7 2.16598129e+01 1.90001527e+01 4.80325094e+01 | 2.16598129e+01 1.90001527e+01 4.80325094e+01 8 7.53670789e+01 -1.36216141e+01 -8.77531566e+01 | 7.53670789e+01 -1.36216141e+01 -8.77531566e+01 9 -2.89428126e+01 1.00818507e+01 -4.91679948e+01 | -2.89428126e+01 1.00818507e+01 -4.91679948e+01 10 -6.80840791e+01 -1.54603893e+01 8.88886421e+01 | -6.80840791e+01 -1.54603893e+01 8.88886421e+01 11 2.16598129e+01 1.90001527e+01 4.80325094e+01 | 2.16598129e+01 1.90001527e+01 4.80325094e+01 12 7.53670789e+01 -1.36216141e+01 -8.77531566e+01 | 7.53670789e+01 -1.36216141e+01 -8.77531566e+01 13 -2.89428126e+01 1.00818507e+01 -4.91679948e+01 | -2.89428126e+01 1.00818507e+01 -4.91679948e+01 14 -6.80840791e+01 -1.54603893e+01 8.88886421e+01 | -6.80840791e+01 -1.54603893e+01 8.88886421e+01 15 2.16598129e+01 1.90001527e+01 4.80325094e+01 | 2.16598129e+01 1.90001527e+01 4.80325094e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 279.43045967388196 2^p V(r_1,...,r_N) = 279.4304596738815 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 4.66871923e+01 -6.14735248e+01 -3.62675862e+01 | 4.66871923e+01 -6.14735248e+01 -3.62675862e+01 1 -3.38602766e+01 7.09538096e+01 -1.79297706e+01 | -3.38602766e+01 7.09538096e+01 -1.79297706e+01 2 -5.73416395e+01 -7.55374350e+01 1.70102742e+01 | -5.73416395e+01 -7.55374350e+01 1.70102742e+01 3 4.45147239e+01 6.60571502e+01 3.71870825e+01 | 4.45147239e+01 6.60571502e+01 3.71870825e+01 4 4.66871923e+01 -6.14735248e+01 -3.62675862e+01 | 4.66871923e+01 -6.14735248e+01 -3.62675862e+01 5 -3.38602766e+01 7.09538096e+01 -1.79297706e+01 | -3.38602766e+01 7.09538096e+01 -1.79297706e+01 6 -5.73416395e+01 -7.55374350e+01 1.70102742e+01 | -5.73416395e+01 -7.55374350e+01 1.70102742e+01 7 4.45147239e+01 6.60571502e+01 3.71870825e+01 | 4.45147239e+01 6.60571502e+01 3.71870825e+01 8 4.66871923e+01 -6.14735248e+01 -3.62675862e+01 | 4.66871923e+01 -6.14735248e+01 -3.62675862e+01 9 -3.38602766e+01 7.09538096e+01 -1.79297706e+01 | -3.38602766e+01 7.09538096e+01 -1.79297706e+01 10 -5.73416395e+01 -7.55374350e+01 1.70102742e+01 | -5.73416395e+01 -7.55374350e+01 1.70102742e+01 11 4.45147239e+01 6.60571502e+01 3.71870825e+01 | 4.45147239e+01 6.60571502e+01 3.71870825e+01 12 4.66871923e+01 -6.14735248e+01 -3.62675862e+01 | 4.66871923e+01 -6.14735248e+01 -3.62675862e+01 13 -3.38602766e+01 7.09538096e+01 -1.79297706e+01 | -3.38602766e+01 7.09538096e+01 -1.79297706e+01 14 -5.73416395e+01 -7.55374350e+01 1.70102742e+01 | -5.73416395e+01 -7.55374350e+01 1.70102742e+01 15 4.45147239e+01 6.60571502e+01 3.71870825e+01 | 4.45147239e+01 6.60571502e+01 3.71870825e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 133.25287029865333 2^p V(r_1,...,r_N) = 133.25287029865336 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 3.64015127e+01 -7.33692717e+01 -6.34015845e+01 | 3.64015127e+01 -7.33692717e+01 -6.34015845e+01 1 -4.85103853e+01 6.47451604e+01 -4.95714020e+01 | -4.85103853e+01 6.47451604e+01 -4.95714020e+01 2 -4.28895167e+01 -4.61925616e+01 6.18079609e+01 | -4.28895167e+01 -4.61925616e+01 6.18079609e+01 3 5.49983893e+01 5.48166729e+01 5.11650256e+01 | 5.49983893e+01 5.48166729e+01 5.11650256e+01 4 3.64015127e+01 -7.33692717e+01 -6.34015845e+01 | 3.64015127e+01 -7.33692717e+01 -6.34015845e+01 5 -4.85103853e+01 6.47451604e+01 -4.95714020e+01 | -4.85103853e+01 6.47451604e+01 -4.95714020e+01 6 -4.28895167e+01 -4.61925616e+01 6.18079609e+01 | -4.28895167e+01 -4.61925616e+01 6.18079609e+01 7 5.49983893e+01 5.48166729e+01 5.11650256e+01 | 5.49983893e+01 5.48166729e+01 5.11650256e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 249.73163744091622 2^p V(r_1,...,r_N) = 249.731637440916 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 -3.96025634e+01 -1.54196474e+01 -6.58697852e+00 | -3.96025634e+01 -1.54196474e+01 -6.58697852e+00 1 4.04202606e+01 -2.45831920e+01 1.66700650e+01 | 4.04202606e+01 -2.45831920e+01 1.66700650e+01 2 5.51688236e+01 3.72099371e+01 -3.22021608e+01 | 5.51688236e+01 3.72099371e+01 -3.22021608e+01 3 -5.59865208e+01 2.79290239e+00 2.21190743e+01 | -5.59865208e+01 2.79290239e+00 2.21190743e+01 4 -3.96025634e+01 -1.54196474e+01 -6.58697852e+00 | -3.96025634e+01 -1.54196474e+01 -6.58697852e+00 5 4.04202606e+01 -2.45831920e+01 1.66700650e+01 | 4.04202606e+01 -2.45831920e+01 1.66700650e+01 6 5.51688236e+01 3.72099371e+01 -3.22021608e+01 | 5.51688236e+01 3.72099371e+01 -3.22021608e+01 7 -5.59865208e+01 2.79290239e+00 2.21190743e+01 | -5.59865208e+01 2.79290239e+00 2.21190743e+01 8 -3.96025634e+01 -1.54196474e+01 -6.58697852e+00 | -3.96025634e+01 -1.54196474e+01 -6.58697852e+00 9 4.04202606e+01 -2.45831920e+01 1.66700650e+01 | 4.04202606e+01 -2.45831920e+01 1.66700650e+01 10 5.51688236e+01 3.72099371e+01 -3.22021608e+01 | 5.51688236e+01 3.72099371e+01 -3.22021608e+01 11 -5.59865208e+01 2.79290239e+00 2.21190743e+01 | -5.59865208e+01 2.79290239e+00 2.21190743e+01 12 -3.96025634e+01 -1.54196474e+01 -6.58697852e+00 | -3.96025634e+01 -1.54196474e+01 -6.58697852e+00 13 4.04202606e+01 -2.45831920e+01 1.66700650e+01 | 4.04202606e+01 -2.45831920e+01 1.66700650e+01 14 5.51688236e+01 3.72099371e+01 -3.22021608e+01 | 5.51688236e+01 3.72099371e+01 -3.22021608e+01 15 -5.59865208e+01 2.79290239e+00 2.21190743e+01 | -5.59865208e+01 2.79290239e+00 2.21190743e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 158.05244603077801 2^p V(r_1,...,r_N) = 158.05244603077807 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 -8.46583175e+01 1.55645187e+01 -7.85526696e+01 | -8.46583175e+01 1.55645187e+01 -7.85526696e+01 1 5.61055467e+01 -1.00411679e+01 -5.26656328e+01 | 5.61055467e+01 -1.00411679e+01 -5.26656328e+01 2 8.29037897e+01 2.19308227e+01 6.90787053e+01 | 8.29037897e+01 2.19308227e+01 6.90787053e+01 3 -5.43510189e+01 -2.74541735e+01 6.21395971e+01 | -5.43510189e+01 -2.74541735e+01 6.21395971e+01 4 -8.46583175e+01 1.55645187e+01 -7.85526696e+01 | -8.46583175e+01 1.55645187e+01 -7.85526696e+01 5 5.61055467e+01 -1.00411679e+01 -5.26656328e+01 | 5.61055467e+01 -1.00411679e+01 -5.26656328e+01 6 8.29037897e+01 2.19308227e+01 6.90787053e+01 | 8.29037897e+01 2.19308227e+01 6.90787053e+01 7 -5.43510189e+01 -2.74541735e+01 6.21395971e+01 | -5.43510189e+01 -2.74541735e+01 6.21395971e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 203.70964132585846 2^p V(r_1,...,r_N) = 203.7096413258585 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 -3.96362338e+01 -7.59693852e+01 2.39258778e+01 | -3.96362338e+01 -7.59693852e+01 2.39258778e+01 1 8.72708043e+01 6.06265140e+01 -3.92137235e+01 | 8.72708043e+01 6.06265140e+01 -3.92137235e+01 2 5.89011767e+01 -7.01557400e+01 1.23758339e+01 | 5.89011767e+01 -7.01557400e+01 1.23758339e+01 3 -1.06535747e+02 8.54986112e+01 2.91201172e+00 | -1.06535747e+02 8.54986112e+01 2.91201172e+00 4 -3.96362338e+01 -7.59693852e+01 2.39258778e+01 | -3.96362338e+01 -7.59693852e+01 2.39258778e+01 5 8.72708043e+01 6.06265140e+01 -3.92137235e+01 | 8.72708043e+01 6.06265140e+01 -3.92137235e+01 6 5.89011767e+01 -7.01557400e+01 1.23758339e+01 | 5.89011767e+01 -7.01557400e+01 1.23758339e+01 7 -1.06535747e+02 8.54986112e+01 2.91201172e+00 | -1.06535747e+02 8.54986112e+01 2.91201172e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-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)) = 1089.3867962357558 2^p V(r_1,...,r_N) = 1089.3867962357535 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 -1.15178202e+02 7.35463968e+00 9.81358584e+01 | -1.15178202e+02 7.35463968e+00 9.81358584e+01 1 3.11404394e+01 -5.24653613e+01 4.61644005e+01 | 3.11404394e+01 -5.24653613e+01 4.61644005e+01 2 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 | 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 3 -2.71337240e+01 4.68338309e+01 -2.64810785e+01 | -2.71337240e+01 4.68338309e+01 -2.64810785e+01 4 -1.15178202e+02 7.35463968e+00 9.81358584e+01 | -1.15178202e+02 7.35463968e+00 9.81358584e+01 5 3.11404394e+01 -5.24653613e+01 4.61644005e+01 | 3.11404394e+01 -5.24653613e+01 4.61644005e+01 6 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 | 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 7 -2.71337240e+01 4.68338309e+01 -2.64810785e+01 | -2.71337240e+01 4.68338309e+01 -2.64810785e+01 8 -1.15178202e+02 7.35463968e+00 9.81358584e+01 | -1.15178202e+02 7.35463968e+00 9.81358584e+01 9 3.11404394e+01 -5.24653613e+01 4.61644005e+01 | 3.11404394e+01 -5.24653613e+01 4.61644005e+01 10 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 | 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 11 -2.71337240e+01 4.68338309e+01 -2.64810785e+01 | -2.71337240e+01 4.68338309e+01 -2.64810785e+01 12 -1.15178202e+02 7.35463968e+00 9.81358584e+01 | -1.15178202e+02 7.35463968e+00 9.81358584e+01 13 3.11404394e+01 -5.24653613e+01 4.61644005e+01 | 3.11404394e+01 -5.24653613e+01 4.61644005e+01 14 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 | 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 15 -2.71337240e+01 4.68338309e+01 -2.64810785e+01 | -2.71337240e+01 4.68338309e+01 -2.64810785e+01 16 -1.15178202e+02 7.35463968e+00 9.81358584e+01 | -1.15178202e+02 7.35463968e+00 9.81358584e+01 17 3.11404394e+01 -5.24653613e+01 4.61644005e+01 | 3.11404394e+01 -5.24653613e+01 4.61644005e+01 18 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 | 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 19 -2.71337240e+01 4.68338309e+01 -2.64810785e+01 | -2.71337240e+01 4.68338309e+01 -2.64810785e+01 20 -1.15178202e+02 7.35463968e+00 9.81358584e+01 | -1.15178202e+02 7.35463968e+00 9.81358584e+01 21 3.11404394e+01 -5.24653613e+01 4.61644005e+01 | 3.11404394e+01 -5.24653613e+01 4.61644005e+01 22 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 | 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 23 -2.71337240e+01 4.68338309e+01 -2.64810785e+01 | -2.71337240e+01 4.68338309e+01 -2.64810785e+01 24 -1.15178202e+02 7.35463968e+00 9.81358584e+01 | -1.15178202e+02 7.35463968e+00 9.81358584e+01 25 3.11404394e+01 -5.24653613e+01 4.61644005e+01 | 3.11404394e+01 -5.24653613e+01 4.61644005e+01 26 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 | 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 27 -2.71337240e+01 4.68338309e+01 -2.64810785e+01 | -2.71337240e+01 4.68338309e+01 -2.64810785e+01 28 -1.15178202e+02 7.35463968e+00 9.81358584e+01 | -1.15178202e+02 7.35463968e+00 9.81358584e+01 29 3.11404394e+01 -5.24653613e+01 4.61644005e+01 | 3.11404394e+01 -5.24653613e+01 4.61644005e+01 30 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 | 1.11171486e+02 -1.72310931e+00 -1.17819180e+02 31 -2.71337240e+01 4.68338309e+01 -2.64810785e+01 | -2.71337240e+01 4.68338309e+01 -2.64810785e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-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)) = 1030.9347073370755 2^p V(r_1,...,r_N) = 1030.9347073370748 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 -1.42214575e+02 3.12776619e+02 -3.71419373e+02 | -1.42214575e+02 3.12776619e+02 -3.71419373e+02 1 1.91575771e+02 -2.11462587e+02 -1.68388083e+02 | 1.91575771e+02 -2.11462587e+02 -1.68388083e+02 2 1.77358995e+02 1.59192271e+02 2.50578211e+02 | 1.77358995e+02 1.59192271e+02 2.50578211e+02 3 -2.26720192e+02 -2.60506303e+02 2.89229245e+02 | -2.26720192e+02 -2.60506303e+02 2.89229245e+02 4 -1.42214575e+02 3.12776619e+02 -3.71419373e+02 | -1.42214575e+02 3.12776619e+02 -3.71419373e+02 5 1.91575771e+02 -2.11462587e+02 -1.68388083e+02 | 1.91575771e+02 -2.11462587e+02 -1.68388083e+02 6 1.77358995e+02 1.59192271e+02 2.50578211e+02 | 1.77358995e+02 1.59192271e+02 2.50578211e+02 7 -2.26720192e+02 -2.60506303e+02 2.89229245e+02 | -2.26720192e+02 -2.60506303e+02 2.89229245e+02 8 -1.42214575e+02 3.12776619e+02 -3.71419373e+02 | -1.42214575e+02 3.12776619e+02 -3.71419373e+02 9 1.91575771e+02 -2.11462587e+02 -1.68388083e+02 | 1.91575771e+02 -2.11462587e+02 -1.68388083e+02 10 1.77358995e+02 1.59192271e+02 2.50578211e+02 | 1.77358995e+02 1.59192271e+02 2.50578211e+02 11 -2.26720192e+02 -2.60506303e+02 2.89229245e+02 | -2.26720192e+02 -2.60506303e+02 2.89229245e+02 12 -1.42214575e+02 3.12776619e+02 -3.71419373e+02 | -1.42214575e+02 3.12776619e+02 -3.71419373e+02 13 1.91575771e+02 -2.11462587e+02 -1.68388083e+02 | 1.91575771e+02 -2.11462587e+02 -1.68388083e+02 14 1.77358995e+02 1.59192271e+02 2.50578211e+02 | 1.77358995e+02 1.59192271e+02 2.50578211e+02 15 -2.26720192e+02 -2.60506303e+02 2.89229245e+02 | -2.26720192e+02 -2.60506303e+02 2.89229245e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-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)) = 1545.8094959852706 2^p V(r_1,...,r_N) = 1545.8094959852706 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 2.26321010e+02 -4.09152328e+02 -5.23477830e+02 | 2.26321010e+02 -4.09152328e+02 -5.23477830e+02 1 -1.10351437e+02 1.43830975e+02 1.01363979e+02 | -1.10351437e+02 1.43830975e+02 1.01363979e+02 2 -4.67228929e+02 -4.34169751e+02 1.17009088e+02 | -4.67228929e+02 -4.34169751e+02 1.17009088e+02 3 3.51259356e+02 6.99491104e+02 3.05104763e+02 | 3.51259356e+02 6.99491104e+02 3.05104763e+02 4 2.26321010e+02 -4.09152328e+02 -5.23477830e+02 | 2.26321010e+02 -4.09152328e+02 -5.23477830e+02 5 -1.10351437e+02 1.43830975e+02 1.01363979e+02 | -1.10351437e+02 1.43830975e+02 1.01363979e+02 6 -4.67228929e+02 -4.34169751e+02 1.17009088e+02 | -4.67228929e+02 -4.34169751e+02 1.17009088e+02 7 3.51259356e+02 6.99491104e+02 3.05104763e+02 | 3.51259356e+02 6.99491104e+02 3.05104763e+02 8 2.26321010e+02 -4.09152328e+02 -5.23477830e+02 | 2.26321010e+02 -4.09152328e+02 -5.23477830e+02 9 -1.10351437e+02 1.43830975e+02 1.01363979e+02 | -1.10351437e+02 1.43830975e+02 1.01363979e+02 10 -4.67228929e+02 -4.34169751e+02 1.17009088e+02 | -4.67228929e+02 -4.34169751e+02 1.17009088e+02 11 3.51259356e+02 6.99491104e+02 3.05104763e+02 | 3.51259356e+02 6.99491104e+02 3.05104763e+02 12 2.26321010e+02 -4.09152328e+02 -5.23477830e+02 | 2.26321010e+02 -4.09152328e+02 -5.23477830e+02 13 -1.10351437e+02 1.43830975e+02 1.01363979e+02 | -1.10351437e+02 1.43830975e+02 1.01363979e+02 14 -4.67228929e+02 -4.34169751e+02 1.17009088e+02 | -4.67228929e+02 -4.34169751e+02 1.17009088e+02 15 3.51259356e+02 6.99491104e+02 3.05104763e+02 | 3.51259356e+02 6.99491104e+02 3.05104763e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-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)) = 173.06460225344128 2^p V(r_1,...,r_N) = 173.06460225344125 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 3.97299893e+01 -7.51094826e+01 -9.56981704e+01 | 3.97299893e+01 -7.51094826e+01 -9.56981704e+01 1 2.68714437e+01 6.54287212e+01 -9.82382951e+01 | 2.68714437e+01 6.54287212e+01 -9.82382951e+01 2 -5.30317639e+01 -6.19069087e+01 9.58117748e+01 | -5.30317639e+01 -6.19069087e+01 9.58117748e+01 3 -1.35696692e+01 7.15876701e+01 9.81246907e+01 | -1.35696692e+01 7.15876701e+01 9.81246907e+01 4 3.97299893e+01 -7.51094826e+01 -9.56981704e+01 | 3.97299893e+01 -7.51094826e+01 -9.56981704e+01 5 2.68714437e+01 6.54287212e+01 -9.82382951e+01 | 2.68714437e+01 6.54287212e+01 -9.82382951e+01 6 -5.30317639e+01 -6.19069087e+01 9.58117748e+01 | -5.30317639e+01 -6.19069087e+01 9.58117748e+01 7 -1.35696692e+01 7.15876701e+01 9.81246907e+01 | -1.35696692e+01 7.15876701e+01 9.81246907e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-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)) = 1123.8782261126753 2^p V(r_1,...,r_N) = 1123.8782261126748 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 -1.76719147e+02 2.18116663e+02 2.87678023e+02 | -1.76719147e+02 2.18116663e+02 2.87678023e+02 1 1.79692285e+02 -1.14341556e+02 1.24550809e+02 | 1.79692285e+02 -1.14341556e+02 1.24550809e+02 2 4.49886698e+02 3.28221390e+02 -2.81162683e+02 | 4.49886698e+02 3.28221390e+02 -2.81162683e+02 3 -4.52859836e+02 -4.31996497e+02 -1.31066148e+02 | -4.52859836e+02 -4.31996497e+02 -1.31066148e+02 4 -1.76719147e+02 2.18116663e+02 2.87678023e+02 | -1.76719147e+02 2.18116663e+02 2.87678023e+02 5 1.79692285e+02 -1.14341556e+02 1.24550809e+02 | 1.79692285e+02 -1.14341556e+02 1.24550809e+02 6 4.49886698e+02 3.28221390e+02 -2.81162683e+02 | 4.49886698e+02 3.28221390e+02 -2.81162683e+02 7 -4.52859836e+02 -4.31996497e+02 -1.31066148e+02 | -4.52859836e+02 -4.31996497e+02 -1.31066148e+02 8 -1.76719147e+02 2.18116663e+02 2.87678023e+02 | -1.76719147e+02 2.18116663e+02 2.87678023e+02 9 1.79692285e+02 -1.14341556e+02 1.24550809e+02 | 1.79692285e+02 -1.14341556e+02 1.24550809e+02 10 4.49886698e+02 3.28221390e+02 -2.81162683e+02 | 4.49886698e+02 3.28221390e+02 -2.81162683e+02 11 -4.52859836e+02 -4.31996497e+02 -1.31066148e+02 | -4.52859836e+02 -4.31996497e+02 -1.31066148e+02 12 -1.76719147e+02 2.18116663e+02 2.87678023e+02 | -1.76719147e+02 2.18116663e+02 2.87678023e+02 13 1.79692285e+02 -1.14341556e+02 1.24550809e+02 | 1.79692285e+02 -1.14341556e+02 1.24550809e+02 14 4.49886698e+02 3.28221390e+02 -2.81162683e+02 | 4.49886698e+02 3.28221390e+02 -2.81162683e+02 15 -4.52859836e+02 -4.31996497e+02 -1.31066148e+02 | -4.52859836e+02 -4.31996497e+02 -1.31066148e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-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)) = 275.1897554976148 2^p V(r_1,...,r_N) = 275.18975549761495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.98312241e+01 1.04365653e+01 -1.09663907e+02 | -9.98312241e+01 1.04365653e+01 -1.09663907e+02 1 7.22125130e+01 -8.76582248e+01 -2.01313934e+02 | 7.22125130e+01 -8.76582248e+01 -2.01313934e+02 2 1.24034245e+02 8.52020847e+01 2.08161818e+02 | 1.24034245e+02 8.52020847e+01 2.08161818e+02 3 -9.64155336e+01 -7.98042516e+00 1.02816023e+02 | -9.64155336e+01 -7.98042516e+00 1.02816023e+02 4 -9.98312241e+01 1.04365653e+01 -1.09663907e+02 | -9.98312241e+01 1.04365653e+01 -1.09663907e+02 5 7.22125130e+01 -8.76582248e+01 -2.01313934e+02 | 7.22125130e+01 -8.76582248e+01 -2.01313934e+02 6 1.24034245e+02 8.52020847e+01 2.08161818e+02 | 1.24034245e+02 8.52020847e+01 2.08161818e+02 7 -9.64155336e+01 -7.98042516e+00 1.02816023e+02 | -9.64155336e+01 -7.98042516e+00 1.02816023e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-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)) = 575.5596349379463 2^p V(r_1,...,r_N) = 575.5596349379464 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 -2.10934987e+02 -2.51525444e+02 -2.32485376e+02 | -2.10934987e+02 -2.51525444e+02 -2.32485376e+02 1 3.52416370e+02 3.02576431e+02 -2.50713325e+02 | 3.52416370e+02 3.02576431e+02 -2.50713325e+02 2 2.28762595e+02 -2.35472937e+02 1.61351500e+02 | 2.28762595e+02 -2.35472937e+02 1.61351500e+02 3 -3.70243978e+02 1.84421951e+02 3.21847201e+02 | -3.70243978e+02 1.84421951e+02 3.21847201e+02 4 -2.10934987e+02 -2.51525444e+02 -2.32485376e+02 | -2.10934987e+02 -2.51525444e+02 -2.32485376e+02 5 3.52416370e+02 3.02576431e+02 -2.50713325e+02 | 3.52416370e+02 3.02576431e+02 -2.50713325e+02 6 2.28762595e+02 -2.35472937e+02 1.61351500e+02 | 2.28762595e+02 -2.35472937e+02 1.61351500e+02 7 -3.70243978e+02 1.84421951e+02 3.21847201e+02 | -3.70243978e+02 1.84421951e+02 3.21847201e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TTT (Configuration in file "config-AlU-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)) = 1487.76754310473 2^p V(r_1,...,r_N) = 1487.7675431047346 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 -2.54900205e+02 -9.07652465e+01 2.83186585e+02 | -2.54900205e+02 -9.07652465e+01 2.83186585e+02 1 3.09459983e+01 9.56587113e+00 1.42754102e+01 | 3.09459983e+01 9.56587113e+00 1.42754102e+01 2 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 | 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 3 -1.52222329e+02 2.12780194e+02 -1.06848654e+02 | -1.52222329e+02 2.12780194e+02 -1.06848654e+02 4 -2.54900205e+02 -9.07652465e+01 2.83186585e+02 | -2.54900205e+02 -9.07652465e+01 2.83186585e+02 5 3.09459983e+01 9.56587113e+00 1.42754102e+01 | 3.09459983e+01 9.56587113e+00 1.42754102e+01 6 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 | 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 7 -1.52222329e+02 2.12780194e+02 -1.06848654e+02 | -1.52222329e+02 2.12780194e+02 -1.06848654e+02 8 -2.54900205e+02 -9.07652465e+01 2.83186585e+02 | -2.54900205e+02 -9.07652465e+01 2.83186585e+02 9 3.09459983e+01 9.56587113e+00 1.42754102e+01 | 3.09459983e+01 9.56587113e+00 1.42754102e+01 10 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 | 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 11 -1.52222329e+02 2.12780194e+02 -1.06848654e+02 | -1.52222329e+02 2.12780194e+02 -1.06848654e+02 12 -2.54900205e+02 -9.07652465e+01 2.83186585e+02 | -2.54900205e+02 -9.07652465e+01 2.83186585e+02 13 3.09459983e+01 9.56587113e+00 1.42754102e+01 | 3.09459983e+01 9.56587113e+00 1.42754102e+01 14 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 | 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 15 -1.52222329e+02 2.12780194e+02 -1.06848654e+02 | -1.52222329e+02 2.12780194e+02 -1.06848654e+02 16 -2.54900205e+02 -9.07652465e+01 2.83186585e+02 | -2.54900205e+02 -9.07652465e+01 2.83186585e+02 17 3.09459983e+01 9.56587113e+00 1.42754102e+01 | 3.09459983e+01 9.56587113e+00 1.42754102e+01 18 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 | 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 19 -1.52222329e+02 2.12780194e+02 -1.06848654e+02 | -1.52222329e+02 2.12780194e+02 -1.06848654e+02 20 -2.54900205e+02 -9.07652465e+01 2.83186585e+02 | -2.54900205e+02 -9.07652465e+01 2.83186585e+02 21 3.09459983e+01 9.56587113e+00 1.42754102e+01 | 3.09459983e+01 9.56587113e+00 1.42754102e+01 22 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 | 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 23 -1.52222329e+02 2.12780194e+02 -1.06848654e+02 | -1.52222329e+02 2.12780194e+02 -1.06848654e+02 24 -2.54900205e+02 -9.07652465e+01 2.83186585e+02 | -2.54900205e+02 -9.07652465e+01 2.83186585e+02 25 3.09459983e+01 9.56587113e+00 1.42754102e+01 | 3.09459983e+01 9.56587113e+00 1.42754102e+01 26 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 | 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 27 -1.52222329e+02 2.12780194e+02 -1.06848654e+02 | -1.52222329e+02 2.12780194e+02 -1.06848654e+02 28 -2.54900205e+02 -9.07652465e+01 2.83186585e+02 | -2.54900205e+02 -9.07652465e+01 2.83186585e+02 29 3.09459983e+01 9.56587113e+00 1.42754102e+01 | 3.09459983e+01 9.56587113e+00 1.42754102e+01 30 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 | 3.76176536e+02 -1.31580819e+02 -1.90613341e+02 31 -1.52222329e+02 2.12780194e+02 -1.06848654e+02 | -1.52222329e+02 2.12780194e+02 -1.06848654e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TTF (Configuration in file "config-AlU-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)) = 834.831658742995 2^p V(r_1,...,r_N) = 834.8316587429953 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 -1.87425964e+02 -1.63214606e+02 -6.45574504e+01 | -1.87425964e+02 -1.63214606e+02 -6.45574504e+01 1 1.99308381e+02 -1.07209188e+01 -2.82486329e+02 | 1.99308381e+02 -1.07209188e+01 -2.82486329e+02 2 9.39466677e+01 2.31122763e+02 2.53781735e+02 | 9.39466677e+01 2.31122763e+02 2.53781735e+02 3 -1.05829085e+02 -5.71872375e+01 9.32620441e+01 | -1.05829085e+02 -5.71872375e+01 9.32620441e+01 4 -1.87425964e+02 -1.63214606e+02 -6.45574504e+01 | -1.87425964e+02 -1.63214606e+02 -6.45574504e+01 5 1.99308381e+02 -1.07209188e+01 -2.82486329e+02 | 1.99308381e+02 -1.07209188e+01 -2.82486329e+02 6 9.39466677e+01 2.31122763e+02 2.53781735e+02 | 9.39466677e+01 2.31122763e+02 2.53781735e+02 7 -1.05829085e+02 -5.71872375e+01 9.32620441e+01 | -1.05829085e+02 -5.71872375e+01 9.32620441e+01 8 -1.87425964e+02 -1.63214606e+02 -6.45574504e+01 | -1.87425964e+02 -1.63214606e+02 -6.45574504e+01 9 1.99308381e+02 -1.07209188e+01 -2.82486329e+02 | 1.99308381e+02 -1.07209188e+01 -2.82486329e+02 10 9.39466677e+01 2.31122763e+02 2.53781735e+02 | 9.39466677e+01 2.31122763e+02 2.53781735e+02 11 -1.05829085e+02 -5.71872375e+01 9.32620441e+01 | -1.05829085e+02 -5.71872375e+01 9.32620441e+01 12 -1.87425964e+02 -1.63214606e+02 -6.45574504e+01 | -1.87425964e+02 -1.63214606e+02 -6.45574504e+01 13 1.99308381e+02 -1.07209188e+01 -2.82486329e+02 | 1.99308381e+02 -1.07209188e+01 -2.82486329e+02 14 9.39466677e+01 2.31122763e+02 2.53781735e+02 | 9.39466677e+01 2.31122763e+02 2.53781735e+02 15 -1.05829085e+02 -5.71872375e+01 9.32620441e+01 | -1.05829085e+02 -5.71872375e+01 9.32620441e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TFT (Configuration in file "config-AlU-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)) = 1106.465950969415 2^p V(r_1,...,r_N) = 1106.4659509694154 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 2.48311559e+02 -2.01884776e+02 1.69941220e+02 | 2.48311559e+02 -2.01884776e+02 1.69941220e+02 1 2.02194858e+02 3.23830113e+02 3.53938212e+02 | 2.02194858e+02 3.23830113e+02 3.53938212e+02 2 -1.11690847e+02 -1.48664839e+02 -1.97765771e+02 | -1.11690847e+02 -1.48664839e+02 -1.97765771e+02 3 -3.38815570e+02 2.67195018e+01 -3.26113662e+02 | -3.38815570e+02 2.67195018e+01 -3.26113662e+02 4 2.48311559e+02 -2.01884776e+02 1.69941220e+02 | 2.48311559e+02 -2.01884776e+02 1.69941220e+02 5 2.02194858e+02 3.23830113e+02 3.53938212e+02 | 2.02194858e+02 3.23830113e+02 3.53938212e+02 6 -1.11690847e+02 -1.48664839e+02 -1.97765771e+02 | -1.11690847e+02 -1.48664839e+02 -1.97765771e+02 7 -3.38815570e+02 2.67195018e+01 -3.26113662e+02 | -3.38815570e+02 2.67195018e+01 -3.26113662e+02 8 2.48311559e+02 -2.01884776e+02 1.69941220e+02 | 2.48311559e+02 -2.01884776e+02 1.69941220e+02 9 2.02194858e+02 3.23830113e+02 3.53938212e+02 | 2.02194858e+02 3.23830113e+02 3.53938212e+02 10 -1.11690847e+02 -1.48664839e+02 -1.97765771e+02 | -1.11690847e+02 -1.48664839e+02 -1.97765771e+02 11 -3.38815570e+02 2.67195018e+01 -3.26113662e+02 | -3.38815570e+02 2.67195018e+01 -3.26113662e+02 12 2.48311559e+02 -2.01884776e+02 1.69941220e+02 | 2.48311559e+02 -2.01884776e+02 1.69941220e+02 13 2.02194858e+02 3.23830113e+02 3.53938212e+02 | 2.02194858e+02 3.23830113e+02 3.53938212e+02 14 -1.11690847e+02 -1.48664839e+02 -1.97765771e+02 | -1.11690847e+02 -1.48664839e+02 -1.97765771e+02 15 -3.38815570e+02 2.67195018e+01 -3.26113662e+02 | -3.38815570e+02 2.67195018e+01 -3.26113662e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = TFF (Configuration in file "config-AlU-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)) = 516.439174462931 2^p V(r_1,...,r_N) = 516.4391744629314 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 1.69699089e+02 -2.51504248e+02 -1.40593177e+02 | 1.69699089e+02 -2.51504248e+02 -1.40593177e+02 1 -1.30725547e+02 5.10089648e+02 -3.14981184e+02 | -1.30725547e+02 5.10089648e+02 -3.14981184e+02 2 -9.61807183e+01 -3.31337040e+02 3.14731425e+02 | -9.61807183e+01 -3.31337040e+02 3.14731425e+02 3 5.72071761e+01 7.27516398e+01 1.40842936e+02 | 5.72071761e+01 7.27516398e+01 1.40842936e+02 4 1.69699089e+02 -2.51504248e+02 -1.40593177e+02 | 1.69699089e+02 -2.51504248e+02 -1.40593177e+02 5 -1.30725547e+02 5.10089648e+02 -3.14981184e+02 | -1.30725547e+02 5.10089648e+02 -3.14981184e+02 6 -9.61807183e+01 -3.31337040e+02 3.14731425e+02 | -9.61807183e+01 -3.31337040e+02 3.14731425e+02 7 5.72071761e+01 7.27516398e+01 1.40842936e+02 | 5.72071761e+01 7.27516398e+01 1.40842936e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FTT (Configuration in file "config-AlU-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)) = 1151.6878018429716 2^p V(r_1,...,r_N) = 1151.687801842972 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 -1.64765272e+02 1.51876251e+02 -4.45550089e+01 | -1.64765272e+02 1.51876251e+02 -4.45550089e+01 1 2.77111519e+02 -1.77476270e+02 -8.69210470e+01 | 2.77111519e+02 -1.77476270e+02 -8.69210470e+01 2 2.74438729e+02 2.90682680e+02 -6.54853325e+01 | 2.74438729e+02 2.90682680e+02 -6.54853325e+01 3 -3.86784976e+02 -2.65082661e+02 1.96961388e+02 | -3.86784976e+02 -2.65082661e+02 1.96961388e+02 4 -1.64765272e+02 1.51876251e+02 -4.45550089e+01 | -1.64765272e+02 1.51876251e+02 -4.45550089e+01 5 2.77111519e+02 -1.77476270e+02 -8.69210470e+01 | 2.77111519e+02 -1.77476270e+02 -8.69210470e+01 6 2.74438729e+02 2.90682680e+02 -6.54853325e+01 | 2.74438729e+02 2.90682680e+02 -6.54853325e+01 7 -3.86784976e+02 -2.65082661e+02 1.96961388e+02 | -3.86784976e+02 -2.65082661e+02 1.96961388e+02 8 -1.64765272e+02 1.51876251e+02 -4.45550089e+01 | -1.64765272e+02 1.51876251e+02 -4.45550089e+01 9 2.77111519e+02 -1.77476270e+02 -8.69210470e+01 | 2.77111519e+02 -1.77476270e+02 -8.69210470e+01 10 2.74438729e+02 2.90682680e+02 -6.54853325e+01 | 2.74438729e+02 2.90682680e+02 -6.54853325e+01 11 -3.86784976e+02 -2.65082661e+02 1.96961388e+02 | -3.86784976e+02 -2.65082661e+02 1.96961388e+02 12 -1.64765272e+02 1.51876251e+02 -4.45550089e+01 | -1.64765272e+02 1.51876251e+02 -4.45550089e+01 13 2.77111519e+02 -1.77476270e+02 -8.69210470e+01 | 2.77111519e+02 -1.77476270e+02 -8.69210470e+01 14 2.74438729e+02 2.90682680e+02 -6.54853325e+01 | 2.74438729e+02 2.90682680e+02 -6.54853325e+01 15 -3.86784976e+02 -2.65082661e+02 1.96961388e+02 | -3.86784976e+02 -2.65082661e+02 1.96961388e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FTF (Configuration in file "config-AlU-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)) = 391.0486397045869 2^p V(r_1,...,r_N) = 391.0486397045871 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 -1.71042990e+02 -1.54372386e+02 -1.60740907e+02 | -1.71042990e+02 -1.54372386e+02 -1.60740907e+02 1 2.60254579e+02 1.07616275e+02 -1.27445541e+02 | 2.60254579e+02 1.07616275e+02 -1.27445541e+02 2 1.63944504e+02 1.29754658e+02 7.69627665e+01 | 1.63944504e+02 1.29754658e+02 7.69627665e+01 3 -2.53156093e+02 -8.29985481e+01 2.11223681e+02 | -2.53156093e+02 -8.29985481e+01 2.11223681e+02 4 -1.71042990e+02 -1.54372386e+02 -1.60740907e+02 | -1.71042990e+02 -1.54372386e+02 -1.60740907e+02 5 2.60254579e+02 1.07616275e+02 -1.27445541e+02 | 2.60254579e+02 1.07616275e+02 -1.27445541e+02 6 1.63944504e+02 1.29754658e+02 7.69627665e+01 | 1.63944504e+02 1.29754658e+02 7.69627665e+01 7 -2.53156093e+02 -8.29985481e+01 2.11223681e+02 | -2.53156093e+02 -8.29985481e+01 2.11223681e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al U, PBC = FFT (Configuration in file "config-AlU-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)) = 384.3019016743812 2^p V(r_1,...,r_N) = 384.30190167438116 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 -1.12311890e+02 -1.38551929e+02 -9.03533620e+01 | -1.12311890e+02 -1.38551929e+02 -9.03533620e+01 1 1.64975218e+02 1.14573096e+02 -1.37619903e+02 | 1.64975218e+02 1.14573096e+02 -1.37619903e+02 2 1.89052825e+02 -1.93599143e+02 7.31881648e+01 | 1.89052825e+02 -1.93599143e+02 7.31881648e+01 3 -2.41716153e+02 2.17577975e+02 1.54785100e+02 | -2.41716153e+02 2.17577975e+02 1.54785100e+02 4 -1.12311890e+02 -1.38551929e+02 -9.03533620e+01 | -1.12311890e+02 -1.38551929e+02 -9.03533620e+01 5 1.64975218e+02 1.14573096e+02 -1.37619903e+02 | 1.64975218e+02 1.14573096e+02 -1.37619903e+02 6 1.89052825e+02 -1.93599143e+02 7.31881648e+01 | 1.89052825e+02 -1.93599143e+02 7.31881648e+01 7 -2.41716153e+02 2.17577975e+02 1.54785100e+02 | -2.41716153e+02 2.17577975e+02 1.54785100e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.