Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:15:23) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001 Supported species : C Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 282.29926602045157 2^p V(r_1,...,r_N) = 282.2992660204515 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 4.80023073e+00 7.88906755e+00 1.75356899e+01 | 4.80023073e+00 7.88906755e+00 1.75356899e+01 1 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 | 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 2 -1.27467390e+01 -1.30056804e+01 1.66121466e+01 | -1.27467390e+01 -1.30056804e+01 1.66121466e+01 3 -1.42583799e+01 1.49975676e+01 -1.08687515e+01 | -1.42583799e+01 1.49975676e+01 -1.08687515e+01 4 4.80023073e+00 7.88906755e+00 1.75356899e+01 | 4.80023073e+00 7.88906755e+00 1.75356899e+01 5 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 | 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 6 -1.27467390e+01 -1.30056804e+01 1.66121466e+01 | -1.27467390e+01 -1.30056804e+01 1.66121466e+01 7 -1.42583799e+01 1.49975676e+01 -1.08687515e+01 | -1.42583799e+01 1.49975676e+01 -1.08687515e+01 8 4.80023073e+00 7.88906755e+00 1.75356899e+01 | 4.80023073e+00 7.88906755e+00 1.75356899e+01 9 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 | 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 10 -1.27467390e+01 -1.30056804e+01 1.66121466e+01 | -1.27467390e+01 -1.30056804e+01 1.66121466e+01 11 -1.42583799e+01 1.49975676e+01 -1.08687515e+01 | -1.42583799e+01 1.49975676e+01 -1.08687515e+01 12 4.80023073e+00 7.88906755e+00 1.75356899e+01 | 4.80023073e+00 7.88906755e+00 1.75356899e+01 13 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 | 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 14 -1.27467390e+01 -1.30056804e+01 1.66121466e+01 | -1.27467390e+01 -1.30056804e+01 1.66121466e+01 15 -1.42583799e+01 1.49975676e+01 -1.08687515e+01 | -1.42583799e+01 1.49975676e+01 -1.08687515e+01 16 4.80023073e+00 7.88906755e+00 1.75356899e+01 | 4.80023073e+00 7.88906755e+00 1.75356899e+01 17 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 | 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 18 -1.27467390e+01 -1.30056804e+01 1.66121466e+01 | -1.27467390e+01 -1.30056804e+01 1.66121466e+01 19 -1.42583799e+01 1.49975676e+01 -1.08687515e+01 | -1.42583799e+01 1.49975676e+01 -1.08687515e+01 20 4.80023073e+00 7.88906755e+00 1.75356899e+01 | 4.80023073e+00 7.88906755e+00 1.75356899e+01 21 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 | 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 22 -1.27467390e+01 -1.30056804e+01 1.66121466e+01 | -1.27467390e+01 -1.30056804e+01 1.66121466e+01 23 -1.42583799e+01 1.49975676e+01 -1.08687515e+01 | -1.42583799e+01 1.49975676e+01 -1.08687515e+01 24 4.80023073e+00 7.88906755e+00 1.75356899e+01 | 4.80023073e+00 7.88906755e+00 1.75356899e+01 25 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 | 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 26 -1.27467390e+01 -1.30056804e+01 1.66121466e+01 | -1.27467390e+01 -1.30056804e+01 1.66121466e+01 27 -1.42583799e+01 1.49975676e+01 -1.08687515e+01 | -1.42583799e+01 1.49975676e+01 -1.08687515e+01 28 4.80023073e+00 7.88906755e+00 1.75356899e+01 | 4.80023073e+00 7.88906755e+00 1.75356899e+01 29 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 | 2.22048882e+01 -9.88095474e+00 -2.32790850e+01 30 -1.27467390e+01 -1.30056804e+01 1.66121466e+01 | -1.27467390e+01 -1.30056804e+01 1.66121466e+01 31 -1.42583799e+01 1.49975676e+01 -1.08687515e+01 | -1.42583799e+01 1.49975676e+01 -1.08687515e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60.47057766814574 2^p V(r_1,...,r_N) = 60.47057766814567 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 1.96282109e+00 2.66890294e+00 -1.83032477e+01 | 1.96282109e+00 2.66890294e+00 -1.83032477e+01 1 -9.97345909e+00 -1.38029136e+01 -1.53431610e+01 | -9.97345909e+00 -1.38029136e+01 -1.53431610e+01 2 3.23337824e+00 5.33164094e+00 2.34969480e+01 | 3.23337824e+00 5.33164094e+00 2.34969480e+01 3 4.77725977e+00 5.80236969e+00 1.01494607e+01 | 4.77725977e+00 5.80236969e+00 1.01494607e+01 4 1.96282109e+00 2.66890294e+00 -1.83032477e+01 | 1.96282109e+00 2.66890294e+00 -1.83032477e+01 5 -9.97345909e+00 -1.38029136e+01 -1.53431610e+01 | -9.97345909e+00 -1.38029136e+01 -1.53431610e+01 6 3.23337824e+00 5.33164094e+00 2.34969480e+01 | 3.23337824e+00 5.33164094e+00 2.34969480e+01 7 4.77725977e+00 5.80236969e+00 1.01494607e+01 | 4.77725977e+00 5.80236969e+00 1.01494607e+01 8 1.96282109e+00 2.66890294e+00 -1.83032477e+01 | 1.96282109e+00 2.66890294e+00 -1.83032477e+01 9 -9.97345909e+00 -1.38029136e+01 -1.53431610e+01 | -9.97345909e+00 -1.38029136e+01 -1.53431610e+01 10 3.23337824e+00 5.33164094e+00 2.34969480e+01 | 3.23337824e+00 5.33164094e+00 2.34969480e+01 11 4.77725977e+00 5.80236969e+00 1.01494607e+01 | 4.77725977e+00 5.80236969e+00 1.01494607e+01 12 1.96282109e+00 2.66890294e+00 -1.83032477e+01 | 1.96282109e+00 2.66890294e+00 -1.83032477e+01 13 -9.97345909e+00 -1.38029136e+01 -1.53431610e+01 | -9.97345909e+00 -1.38029136e+01 -1.53431610e+01 14 3.23337824e+00 5.33164094e+00 2.34969480e+01 | 3.23337824e+00 5.33164094e+00 2.34969480e+01 15 4.77725977e+00 5.80236969e+00 1.01494607e+01 | 4.77725977e+00 5.80236969e+00 1.01494607e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82.09118410725918 2^p V(r_1,...,r_N) = 82.09118410725927 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 1.55018902e+01 -1.06832497e+01 -1.29276561e+00 | 1.55018902e+01 -1.06832497e+01 -1.29276561e+00 1 6.63730075e+00 2.39974653e+01 -6.46645015e+00 | 6.63730075e+00 2.39974653e+01 -6.46645015e+00 2 -1.16083293e+01 -2.11828013e+01 -2.30532737e+00 | -1.16083293e+01 -2.11828013e+01 -2.30532737e+00 3 -1.05308616e+01 7.86858569e+00 1.00645431e+01 | -1.05308616e+01 7.86858569e+00 1.00645431e+01 4 1.55018902e+01 -1.06832497e+01 -1.29276561e+00 | 1.55018902e+01 -1.06832497e+01 -1.29276561e+00 5 6.63730075e+00 2.39974653e+01 -6.46645015e+00 | 6.63730075e+00 2.39974653e+01 -6.46645015e+00 6 -1.16083293e+01 -2.11828013e+01 -2.30532737e+00 | -1.16083293e+01 -2.11828013e+01 -2.30532737e+00 7 -1.05308616e+01 7.86858569e+00 1.00645431e+01 | -1.05308616e+01 7.86858569e+00 1.00645431e+01 8 1.55018902e+01 -1.06832497e+01 -1.29276561e+00 | 1.55018902e+01 -1.06832497e+01 -1.29276561e+00 9 6.63730075e+00 2.39974653e+01 -6.46645015e+00 | 6.63730075e+00 2.39974653e+01 -6.46645015e+00 10 -1.16083293e+01 -2.11828013e+01 -2.30532737e+00 | -1.16083293e+01 -2.11828013e+01 -2.30532737e+00 11 -1.05308616e+01 7.86858569e+00 1.00645431e+01 | -1.05308616e+01 7.86858569e+00 1.00645431e+01 12 1.55018902e+01 -1.06832497e+01 -1.29276561e+00 | 1.55018902e+01 -1.06832497e+01 -1.29276561e+00 13 6.63730075e+00 2.39974653e+01 -6.46645015e+00 | 6.63730075e+00 2.39974653e+01 -6.46645015e+00 14 -1.16083293e+01 -2.11828013e+01 -2.30532737e+00 | -1.16083293e+01 -2.11828013e+01 -2.30532737e+00 15 -1.05308616e+01 7.86858569e+00 1.00645431e+01 | -1.05308616e+01 7.86858569e+00 1.00645431e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.908803836608836 2^p V(r_1,...,r_N) = 15.908803836608849 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 -9.51825120e+00 -2.04783756e+01 -2.02847473e+01 | -9.51825120e+00 -2.04783756e+01 -2.02847473e+01 1 4.40569585e+00 2.15646356e+01 -8.42093601e+00 | 4.40569585e+00 2.15646356e+01 -8.42093601e+00 2 9.45507977e+00 -1.50808786e+01 2.42834197e+01 | 9.45507977e+00 -1.50808786e+01 2.42834197e+01 3 -4.34252442e+00 1.39946186e+01 4.42226354e+00 | -4.34252442e+00 1.39946186e+01 4.42226354e+00 4 -9.51825120e+00 -2.04783756e+01 -2.02847473e+01 | -9.51825120e+00 -2.04783756e+01 -2.02847473e+01 5 4.40569585e+00 2.15646356e+01 -8.42093601e+00 | 4.40569585e+00 2.15646356e+01 -8.42093601e+00 6 9.45507977e+00 -1.50808786e+01 2.42834197e+01 | 9.45507977e+00 -1.50808786e+01 2.42834197e+01 7 -4.34252442e+00 1.39946186e+01 4.42226354e+00 | -4.34252442e+00 1.39946186e+01 4.42226354e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57.022551176042704 2^p V(r_1,...,r_N) = 57.02255117604264 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 -1.76652196e+00 8.81229862e+00 1.68883891e+01 | -1.76652196e+00 8.81229862e+00 1.68883891e+01 1 3.03978466e+00 5.52628085e+00 -8.09380091e+00 | 3.03978466e+00 5.52628085e+00 -8.09380091e+00 2 1.11062408e+01 -1.09577879e+01 2.99332708e-01 | 1.11062408e+01 -1.09577879e+01 2.99332708e-01 3 -1.23795035e+01 -3.38079161e+00 -9.09392094e+00 | -1.23795035e+01 -3.38079161e+00 -9.09392094e+00 4 -1.76652196e+00 8.81229862e+00 1.68883891e+01 | -1.76652196e+00 8.81229862e+00 1.68883891e+01 5 3.03978466e+00 5.52628085e+00 -8.09380091e+00 | 3.03978466e+00 5.52628085e+00 -8.09380091e+00 6 1.11062408e+01 -1.09577879e+01 2.99332708e-01 | 1.11062408e+01 -1.09577879e+01 2.99332708e-01 7 -1.23795035e+01 -3.38079161e+00 -9.09392094e+00 | -1.23795035e+01 -3.38079161e+00 -9.09392094e+00 8 -1.76652196e+00 8.81229862e+00 1.68883891e+01 | -1.76652196e+00 8.81229862e+00 1.68883891e+01 9 3.03978466e+00 5.52628085e+00 -8.09380091e+00 | 3.03978466e+00 5.52628085e+00 -8.09380091e+00 10 1.11062408e+01 -1.09577879e+01 2.99332708e-01 | 1.11062408e+01 -1.09577879e+01 2.99332708e-01 11 -1.23795035e+01 -3.38079161e+00 -9.09392094e+00 | -1.23795035e+01 -3.38079161e+00 -9.09392094e+00 12 -1.76652196e+00 8.81229862e+00 1.68883891e+01 | -1.76652196e+00 8.81229862e+00 1.68883891e+01 13 3.03978466e+00 5.52628085e+00 -8.09380091e+00 | 3.03978466e+00 5.52628085e+00 -8.09380091e+00 14 1.11062408e+01 -1.09577879e+01 2.99332708e-01 | 1.11062408e+01 -1.09577879e+01 2.99332708e-01 15 -1.23795035e+01 -3.38079161e+00 -9.09392094e+00 | -1.23795035e+01 -3.38079161e+00 -9.09392094e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.375133402307895 2^p V(r_1,...,r_N) = 31.375133402307878 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 -1.93889914e+01 -1.31600696e+01 -2.03884985e+01 | -1.93889914e+01 -1.31600696e+01 -2.03884985e+01 1 1.69362506e+01 1.67414028e+01 -2.74803942e+01 | 1.69362506e+01 1.67414028e+01 -2.74803942e+01 2 2.50368430e+01 -1.08666625e+01 1.78718483e+01 | 2.50368430e+01 -1.08666625e+01 1.78718483e+01 3 -2.25841022e+01 7.28532932e+00 2.99970444e+01 | -2.25841022e+01 7.28532932e+00 2.99970444e+01 4 -1.93889914e+01 -1.31600696e+01 -2.03884985e+01 | -1.93889914e+01 -1.31600696e+01 -2.03884985e+01 5 1.69362506e+01 1.67414028e+01 -2.74803942e+01 | 1.69362506e+01 1.67414028e+01 -2.74803942e+01 6 2.50368430e+01 -1.08666625e+01 1.78718483e+01 | 2.50368430e+01 -1.08666625e+01 1.78718483e+01 7 -2.25841022e+01 7.28532932e+00 2.99970444e+01 | -2.25841022e+01 7.28532932e+00 2.99970444e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.826733797443449 2^p V(r_1,...,r_N) = -4.826733797443446 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 -4.74876537e-02 1.06909436e+00 -1.43241289e+01 | -4.74876537e-02 1.06909436e+00 -1.43241289e+01 1 -7.09523948e+00 -4.25947704e+00 1.57194826e+01 | -7.09523948e+00 -4.25947704e+00 1.57194826e+01 2 1.34968015e+01 -8.89889361e+00 9.68753224e-01 | 1.34968015e+01 -8.89889361e+00 9.68753224e-01 3 -6.35407441e+00 1.20892763e+01 -2.36410692e+00 | -6.35407441e+00 1.20892763e+01 -2.36410692e+00 4 -4.74876537e-02 1.06909436e+00 -1.43241289e+01 | -4.74876537e-02 1.06909436e+00 -1.43241289e+01 5 -7.09523948e+00 -4.25947704e+00 1.57194826e+01 | -7.09523948e+00 -4.25947704e+00 1.57194826e+01 6 1.34968015e+01 -8.89889361e+00 9.68753224e-01 | 1.34968015e+01 -8.89889361e+00 9.68753224e-01 7 -6.35407441e+00 1.20892763e+01 -2.36410692e+00 | -6.35407441e+00 1.20892763e+01 -2.36410692e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34.75300549945872 2^p V(r_1,...,r_N) = 34.75300549945892 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 -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 | -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 1 1.46484676e+01 7.91460863e+00 -1.03794055e+01 | 1.46484676e+01 7.91460863e+00 -1.03794055e+01 2 1.79158950e+01 6.22138868e-01 8.83785440e+00 | 1.79158950e+01 6.22138868e-01 8.83785440e+00 3 -1.77231644e+01 -1.98709701e+00 9.93090203e+00 | -1.77231644e+01 -1.98709701e+00 9.93090203e+00 4 -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 | -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 5 1.46484676e+01 7.91460863e+00 -1.03794055e+01 | 1.46484676e+01 7.91460863e+00 -1.03794055e+01 6 1.79158950e+01 6.22138868e-01 8.83785440e+00 | 1.79158950e+01 6.22138868e-01 8.83785440e+00 7 -1.77231644e+01 -1.98709701e+00 9.93090203e+00 | -1.77231644e+01 -1.98709701e+00 9.93090203e+00 8 -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 | -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 9 1.46484676e+01 7.91460863e+00 -1.03794055e+01 | 1.46484676e+01 7.91460863e+00 -1.03794055e+01 10 1.79158950e+01 6.22138868e-01 8.83785440e+00 | 1.79158950e+01 6.22138868e-01 8.83785440e+00 11 -1.77231644e+01 -1.98709701e+00 9.93090203e+00 | -1.77231644e+01 -1.98709701e+00 9.93090203e+00 12 -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 | -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 13 1.46484676e+01 7.91460863e+00 -1.03794055e+01 | 1.46484676e+01 7.91460863e+00 -1.03794055e+01 14 1.79158950e+01 6.22138868e-01 8.83785440e+00 | 1.79158950e+01 6.22138868e-01 8.83785440e+00 15 -1.77231644e+01 -1.98709701e+00 9.93090203e+00 | -1.77231644e+01 -1.98709701e+00 9.93090203e+00 16 -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 | -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 17 1.46484676e+01 7.91460863e+00 -1.03794055e+01 | 1.46484676e+01 7.91460863e+00 -1.03794055e+01 18 1.79158950e+01 6.22138868e-01 8.83785440e+00 | 1.79158950e+01 6.22138868e-01 8.83785440e+00 19 -1.77231644e+01 -1.98709701e+00 9.93090203e+00 | -1.77231644e+01 -1.98709701e+00 9.93090203e+00 20 -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 | -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 21 1.46484676e+01 7.91460863e+00 -1.03794055e+01 | 1.46484676e+01 7.91460863e+00 -1.03794055e+01 22 1.79158950e+01 6.22138868e-01 8.83785440e+00 | 1.79158950e+01 6.22138868e-01 8.83785440e+00 23 -1.77231644e+01 -1.98709701e+00 9.93090203e+00 | -1.77231644e+01 -1.98709701e+00 9.93090203e+00 24 -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 | -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 25 1.46484676e+01 7.91460863e+00 -1.03794055e+01 | 1.46484676e+01 7.91460863e+00 -1.03794055e+01 26 1.79158950e+01 6.22138868e-01 8.83785440e+00 | 1.79158950e+01 6.22138868e-01 8.83785440e+00 27 -1.77231644e+01 -1.98709701e+00 9.93090203e+00 | -1.77231644e+01 -1.98709701e+00 9.93090203e+00 28 -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 | -1.48411982e+01 -6.54965049e+00 -8.38935094e+00 29 1.46484676e+01 7.91460863e+00 -1.03794055e+01 | 1.46484676e+01 7.91460863e+00 -1.03794055e+01 30 1.79158950e+01 6.22138868e-01 8.83785440e+00 | 1.79158950e+01 6.22138868e-01 8.83785440e+00 31 -1.77231644e+01 -1.98709701e+00 9.93090203e+00 | -1.77231644e+01 -1.98709701e+00 9.93090203e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 62.311298916461936 2^p V(r_1,...,r_N) = 62.31129891646204 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 -1.51515232e+01 -9.51327295e+00 -2.08941342e+01 | -1.51515232e+01 -9.51327295e+00 -2.08941342e+01 1 2.15315480e+01 1.64270425e+01 -2.95555400e+01 | 2.15315480e+01 1.64270425e+01 -2.95555400e+01 2 1.32065249e+01 -1.83589799e+01 2.54015157e+01 | 1.32065249e+01 -1.83589799e+01 2.54015157e+01 3 -1.95865497e+01 1.14452104e+01 2.50481585e+01 | -1.95865497e+01 1.14452104e+01 2.50481585e+01 4 -1.51515232e+01 -9.51327295e+00 -2.08941342e+01 | -1.51515232e+01 -9.51327295e+00 -2.08941342e+01 5 2.15315480e+01 1.64270425e+01 -2.95555400e+01 | 2.15315480e+01 1.64270425e+01 -2.95555400e+01 6 1.32065249e+01 -1.83589799e+01 2.54015157e+01 | 1.32065249e+01 -1.83589799e+01 2.54015157e+01 7 -1.95865497e+01 1.14452104e+01 2.50481585e+01 | -1.95865497e+01 1.14452104e+01 2.50481585e+01 8 -1.51515232e+01 -9.51327295e+00 -2.08941342e+01 | -1.51515232e+01 -9.51327295e+00 -2.08941342e+01 9 2.15315480e+01 1.64270425e+01 -2.95555400e+01 | 2.15315480e+01 1.64270425e+01 -2.95555400e+01 10 1.32065249e+01 -1.83589799e+01 2.54015157e+01 | 1.32065249e+01 -1.83589799e+01 2.54015157e+01 11 -1.95865497e+01 1.14452104e+01 2.50481585e+01 | -1.95865497e+01 1.14452104e+01 2.50481585e+01 12 -1.51515232e+01 -9.51327295e+00 -2.08941342e+01 | -1.51515232e+01 -9.51327295e+00 -2.08941342e+01 13 2.15315480e+01 1.64270425e+01 -2.95555400e+01 | 2.15315480e+01 1.64270425e+01 -2.95555400e+01 14 1.32065249e+01 -1.83589799e+01 2.54015157e+01 | 1.32065249e+01 -1.83589799e+01 2.54015157e+01 15 -1.95865497e+01 1.14452104e+01 2.50481585e+01 | -1.95865497e+01 1.14452104e+01 2.50481585e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 37.38089595598746 2^p V(r_1,...,r_N) = 37.38089595598742 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 1.87151297e+00 -2.09142779e+01 -1.20048762e+01 | 1.87151297e+00 -2.09142779e+01 -1.20048762e+01 1 -8.75080299e+00 1.85161583e+01 -2.10168992e+00 | -8.75080299e+00 1.85161583e+01 -2.10168992e+00 2 1.23616542e+01 -2.12324605e+01 9.59725585e+00 | 1.23616542e+01 -2.12324605e+01 9.59725585e+00 3 -5.48236416e+00 2.36305801e+01 4.50931032e+00 | -5.48236416e+00 2.36305801e+01 4.50931032e+00 4 1.87151297e+00 -2.09142779e+01 -1.20048762e+01 | 1.87151297e+00 -2.09142779e+01 -1.20048762e+01 5 -8.75080299e+00 1.85161583e+01 -2.10168992e+00 | -8.75080299e+00 1.85161583e+01 -2.10168992e+00 6 1.23616542e+01 -2.12324605e+01 9.59725585e+00 | 1.23616542e+01 -2.12324605e+01 9.59725585e+00 7 -5.48236416e+00 2.36305801e+01 4.50931032e+00 | -5.48236416e+00 2.36305801e+01 4.50931032e+00 8 1.87151297e+00 -2.09142779e+01 -1.20048762e+01 | 1.87151297e+00 -2.09142779e+01 -1.20048762e+01 9 -8.75080299e+00 1.85161583e+01 -2.10168992e+00 | -8.75080299e+00 1.85161583e+01 -2.10168992e+00 10 1.23616542e+01 -2.12324605e+01 9.59725585e+00 | 1.23616542e+01 -2.12324605e+01 9.59725585e+00 11 -5.48236416e+00 2.36305801e+01 4.50931032e+00 | -5.48236416e+00 2.36305801e+01 4.50931032e+00 12 1.87151297e+00 -2.09142779e+01 -1.20048762e+01 | 1.87151297e+00 -2.09142779e+01 -1.20048762e+01 13 -8.75080299e+00 1.85161583e+01 -2.10168992e+00 | -8.75080299e+00 1.85161583e+01 -2.10168992e+00 14 1.23616542e+01 -2.12324605e+01 9.59725585e+00 | 1.23616542e+01 -2.12324605e+01 9.59725585e+00 15 -5.48236416e+00 2.36305801e+01 4.50931032e+00 | -5.48236416e+00 2.36305801e+01 4.50931032e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.018163567255131 2^p V(r_1,...,r_N) = 13.018163567255131 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.59626941e+00 -1.40436405e+01 -1.04806242e+01 | 6.59626941e+00 -1.40436405e+01 -1.04806242e+01 1 -9.76065019e+00 1.34128191e+01 -1.18908062e+01 | -9.76065019e+00 1.34128191e+01 -1.18908062e+01 2 -1.20509751e+01 -1.66694435e+01 1.00083367e+01 | -1.20509751e+01 -1.66694435e+01 1.00083367e+01 3 1.52153559e+01 1.73002649e+01 1.23630937e+01 | 1.52153559e+01 1.73002649e+01 1.23630937e+01 4 6.59626941e+00 -1.40436405e+01 -1.04806242e+01 | 6.59626941e+00 -1.40436405e+01 -1.04806242e+01 5 -9.76065019e+00 1.34128191e+01 -1.18908062e+01 | -9.76065019e+00 1.34128191e+01 -1.18908062e+01 6 -1.20509751e+01 -1.66694435e+01 1.00083367e+01 | -1.20509751e+01 -1.66694435e+01 1.00083367e+01 7 1.52153559e+01 1.73002649e+01 1.23630937e+01 | 1.52153559e+01 1.73002649e+01 1.23630937e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 56.75582527601853 2^p V(r_1,...,r_N) = 56.75582527601853 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 -1.82016832e+01 1.29630635e+01 2.40840177e+01 | -1.82016832e+01 1.29630635e+01 2.40840177e+01 1 1.51431188e+01 -4.22964943e+00 1.03890302e+01 | 1.51431188e+01 -4.22964943e+00 1.03890302e+01 2 3.61175559e+01 2.02368354e+01 -2.09282222e+01 | 3.61175559e+01 2.02368354e+01 -2.09282222e+01 3 -3.30589914e+01 -2.89702494e+01 -1.35448257e+01 | -3.30589914e+01 -2.89702494e+01 -1.35448257e+01 4 -1.82016832e+01 1.29630635e+01 2.40840177e+01 | -1.82016832e+01 1.29630635e+01 2.40840177e+01 5 1.51431188e+01 -4.22964943e+00 1.03890302e+01 | 1.51431188e+01 -4.22964943e+00 1.03890302e+01 6 3.61175559e+01 2.02368354e+01 -2.09282222e+01 | 3.61175559e+01 2.02368354e+01 -2.09282222e+01 7 -3.30589914e+01 -2.89702494e+01 -1.35448257e+01 | -3.30589914e+01 -2.89702494e+01 -1.35448257e+01 8 -1.82016832e+01 1.29630635e+01 2.40840177e+01 | -1.82016832e+01 1.29630635e+01 2.40840177e+01 9 1.51431188e+01 -4.22964943e+00 1.03890302e+01 | 1.51431188e+01 -4.22964943e+00 1.03890302e+01 10 3.61175559e+01 2.02368354e+01 -2.09282222e+01 | 3.61175559e+01 2.02368354e+01 -2.09282222e+01 11 -3.30589914e+01 -2.89702494e+01 -1.35448257e+01 | -3.30589914e+01 -2.89702494e+01 -1.35448257e+01 12 -1.82016832e+01 1.29630635e+01 2.40840177e+01 | -1.82016832e+01 1.29630635e+01 2.40840177e+01 13 1.51431188e+01 -4.22964943e+00 1.03890302e+01 | 1.51431188e+01 -4.22964943e+00 1.03890302e+01 14 3.61175559e+01 2.02368354e+01 -2.09282222e+01 | 3.61175559e+01 2.02368354e+01 -2.09282222e+01 15 -3.30589914e+01 -2.89702494e+01 -1.35448257e+01 | -3.30589914e+01 -2.89702494e+01 -1.35448257e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.438742400393166 2^p V(r_1,...,r_N) = 6.438742400393177 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 -8.38698771e+00 3.09841291e+00 -1.38214880e+01 | -8.38698771e+00 3.09841291e+00 -1.38214880e+01 1 1.36074561e+01 -2.88348127e+00 -8.65361704e+00 | 1.36074561e+01 -2.88348127e+00 -8.65361704e+00 2 8.25267673e+00 3.83368112e+00 1.24185046e+01 | 8.25267673e+00 3.83368112e+00 1.24185046e+01 3 -1.34731451e+01 -4.04861277e+00 1.00566005e+01 | -1.34731451e+01 -4.04861277e+00 1.00566005e+01 4 -8.38698771e+00 3.09841291e+00 -1.38214880e+01 | -8.38698771e+00 3.09841291e+00 -1.38214880e+01 5 1.36074561e+01 -2.88348127e+00 -8.65361704e+00 | 1.36074561e+01 -2.88348127e+00 -8.65361704e+00 6 8.25267673e+00 3.83368112e+00 1.24185046e+01 | 8.25267673e+00 3.83368112e+00 1.24185046e+01 7 -1.34731451e+01 -4.04861277e+00 1.00566005e+01 | -1.34731451e+01 -4.04861277e+00 1.00566005e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 13.472543455725274 2^p V(r_1,...,r_N) = 13.472543455725281 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 -1.11590243e+01 -1.51254900e+01 -6.79315050e+00 | -1.11590243e+01 -1.51254900e+01 -6.79315050e+00 1 7.87862949e+00 1.16900893e+01 -2.28792856e+00 | 7.87862949e+00 1.16900893e+01 -2.28792856e+00 2 2.11474288e+01 -1.24625057e+01 5.46401063e+00 | 2.11474288e+01 -1.24625057e+01 5.46401063e+00 3 -1.78670341e+01 1.58979064e+01 3.61706844e+00 | -1.78670341e+01 1.58979064e+01 3.61706844e+00 4 -1.11590243e+01 -1.51254900e+01 -6.79315050e+00 | -1.11590243e+01 -1.51254900e+01 -6.79315050e+00 5 7.87862949e+00 1.16900893e+01 -2.28792856e+00 | 7.87862949e+00 1.16900893e+01 -2.28792856e+00 6 2.11474288e+01 -1.24625057e+01 5.46401063e+00 | 2.11474288e+01 -1.24625057e+01 5.46401063e+00 7 -1.78670341e+01 1.58979064e+01 3.61706844e+00 | -1.78670341e+01 1.58979064e+01 3.61706844e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Cu, PBC = TTT (Configuration in file "config-CCu-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)) = 10.92651239724796 2^p V(r_1,...,r_N) = 10.926512397248281 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 4.85587005e+00 4.73885565e+00 4.45949933e+00 | 4.85587005e+00 4.73885565e+00 4.45949933e+00 1 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 | 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 2 -8.35880623e+00 1.12502683e+01 -9.59276307e-01 | -8.35880623e+00 1.12502683e+01 -9.59276307e-01 3 1.49215906e+00 -1.10167510e+01 6.81643020e+00 | 1.49215906e+00 -1.10167510e+01 6.81643020e+00 4 4.85587005e+00 4.73885565e+00 4.45949933e+00 | 4.85587005e+00 4.73885565e+00 4.45949933e+00 5 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 | 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 6 -8.35880623e+00 1.12502683e+01 -9.59276307e-01 | -8.35880623e+00 1.12502683e+01 -9.59276307e-01 7 1.49215906e+00 -1.10167510e+01 6.81643020e+00 | 1.49215906e+00 -1.10167510e+01 6.81643020e+00 8 4.85587005e+00 4.73885565e+00 4.45949933e+00 | 4.85587005e+00 4.73885565e+00 4.45949933e+00 9 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 | 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 10 -8.35880623e+00 1.12502683e+01 -9.59276307e-01 | -8.35880623e+00 1.12502683e+01 -9.59276307e-01 11 1.49215906e+00 -1.10167510e+01 6.81643020e+00 | 1.49215906e+00 -1.10167510e+01 6.81643020e+00 12 4.85587005e+00 4.73885565e+00 4.45949933e+00 | 4.85587005e+00 4.73885565e+00 4.45949933e+00 13 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 | 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 14 -8.35880623e+00 1.12502683e+01 -9.59276307e-01 | -8.35880623e+00 1.12502683e+01 -9.59276307e-01 15 1.49215906e+00 -1.10167510e+01 6.81643020e+00 | 1.49215906e+00 -1.10167510e+01 6.81643020e+00 16 4.85587005e+00 4.73885565e+00 4.45949933e+00 | 4.85587005e+00 4.73885565e+00 4.45949933e+00 17 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 | 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 18 -8.35880623e+00 1.12502683e+01 -9.59276307e-01 | -8.35880623e+00 1.12502683e+01 -9.59276307e-01 19 1.49215906e+00 -1.10167510e+01 6.81643020e+00 | 1.49215906e+00 -1.10167510e+01 6.81643020e+00 20 4.85587005e+00 4.73885565e+00 4.45949933e+00 | 4.85587005e+00 4.73885565e+00 4.45949933e+00 21 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 | 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 22 -8.35880623e+00 1.12502683e+01 -9.59276307e-01 | -8.35880623e+00 1.12502683e+01 -9.59276307e-01 23 1.49215906e+00 -1.10167510e+01 6.81643020e+00 | 1.49215906e+00 -1.10167510e+01 6.81643020e+00 24 4.85587005e+00 4.73885565e+00 4.45949933e+00 | 4.85587005e+00 4.73885565e+00 4.45949933e+00 25 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 | 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 26 -8.35880623e+00 1.12502683e+01 -9.59276307e-01 | -8.35880623e+00 1.12502683e+01 -9.59276307e-01 27 1.49215906e+00 -1.10167510e+01 6.81643020e+00 | 1.49215906e+00 -1.10167510e+01 6.81643020e+00 28 4.85587005e+00 4.73885565e+00 4.45949933e+00 | 4.85587005e+00 4.73885565e+00 4.45949933e+00 29 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 | 2.01077712e+00 -4.97237296e+00 -1.03166532e+01 30 -8.35880623e+00 1.12502683e+01 -9.59276307e-01 | -8.35880623e+00 1.12502683e+01 -9.59276307e-01 31 1.49215906e+00 -1.10167510e+01 6.81643020e+00 | 1.49215906e+00 -1.10167510e+01 6.81643020e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Cu, PBC = TTF (Configuration in file "config-CCu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.009773695441977 2^p V(r_1,...,r_N) = 4.009773695441978 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 -7.01068442e+00 -8.96518777e-02 -1.21276022e+01 | -7.01068442e+00 -8.96518777e-02 -1.21276022e+01 1 -1.48614085e+00 -9.63931302e-01 -6.23028250e+00 | -1.48614085e+00 -9.63931302e-01 -6.23028250e+00 2 4.63113514e+00 -1.80630074e+00 4.60724806e+00 | 4.63113514e+00 -1.80630074e+00 4.60724806e+00 3 3.86569014e+00 2.85988392e+00 1.37506366e+01 | 3.86569014e+00 2.85988392e+00 1.37506366e+01 4 -7.01068442e+00 -8.96518777e-02 -1.21276022e+01 | -7.01068442e+00 -8.96518777e-02 -1.21276022e+01 5 -1.48614085e+00 -9.63931302e-01 -6.23028250e+00 | -1.48614085e+00 -9.63931302e-01 -6.23028250e+00 6 4.63113514e+00 -1.80630074e+00 4.60724806e+00 | 4.63113514e+00 -1.80630074e+00 4.60724806e+00 7 3.86569014e+00 2.85988392e+00 1.37506366e+01 | 3.86569014e+00 2.85988392e+00 1.37506366e+01 8 -7.01068442e+00 -8.96518777e-02 -1.21276022e+01 | -7.01068442e+00 -8.96518777e-02 -1.21276022e+01 9 -1.48614085e+00 -9.63931302e-01 -6.23028250e+00 | -1.48614085e+00 -9.63931302e-01 -6.23028250e+00 10 4.63113514e+00 -1.80630074e+00 4.60724806e+00 | 4.63113514e+00 -1.80630074e+00 4.60724806e+00 11 3.86569014e+00 2.85988392e+00 1.37506366e+01 | 3.86569014e+00 2.85988392e+00 1.37506366e+01 12 -7.01068442e+00 -8.96518777e-02 -1.21276022e+01 | -7.01068442e+00 -8.96518777e-02 -1.21276022e+01 13 -1.48614085e+00 -9.63931302e-01 -6.23028250e+00 | -1.48614085e+00 -9.63931302e-01 -6.23028250e+00 14 4.63113514e+00 -1.80630074e+00 4.60724806e+00 | 4.63113514e+00 -1.80630074e+00 4.60724806e+00 15 3.86569014e+00 2.85988392e+00 1.37506366e+01 | 3.86569014e+00 2.85988392e+00 1.37506366e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Cu, PBC = TFT (Configuration in file "config-CCu-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)) = -13.469252407797867 2^p V(r_1,...,r_N) = -13.469252407797848 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 -3.45988240e-01 -6.94764370e+00 6.43082972e-01 | -3.45988240e-01 -6.94764370e+00 6.43082972e-01 1 2.44758977e+00 8.69913674e+00 1.95336367e-01 | 2.44758977e+00 8.69913674e+00 1.95336367e-01 2 -4.63673459e-01 -7.05868059e+00 -1.65319697e+00 | -4.63673459e-01 -7.05868059e+00 -1.65319697e+00 3 -1.63792807e+00 5.30718755e+00 8.14777632e-01 | -1.63792807e+00 5.30718755e+00 8.14777632e-01 4 -3.45988240e-01 -6.94764370e+00 6.43082972e-01 | -3.45988240e-01 -6.94764370e+00 6.43082972e-01 5 2.44758977e+00 8.69913674e+00 1.95336367e-01 | 2.44758977e+00 8.69913674e+00 1.95336367e-01 6 -4.63673459e-01 -7.05868059e+00 -1.65319697e+00 | -4.63673459e-01 -7.05868059e+00 -1.65319697e+00 7 -1.63792807e+00 5.30718755e+00 8.14777632e-01 | -1.63792807e+00 5.30718755e+00 8.14777632e-01 8 -3.45988240e-01 -6.94764370e+00 6.43082972e-01 | -3.45988240e-01 -6.94764370e+00 6.43082972e-01 9 2.44758977e+00 8.69913674e+00 1.95336367e-01 | 2.44758977e+00 8.69913674e+00 1.95336367e-01 10 -4.63673459e-01 -7.05868059e+00 -1.65319697e+00 | -4.63673459e-01 -7.05868059e+00 -1.65319697e+00 11 -1.63792807e+00 5.30718755e+00 8.14777632e-01 | -1.63792807e+00 5.30718755e+00 8.14777632e-01 12 -3.45988240e-01 -6.94764370e+00 6.43082972e-01 | -3.45988240e-01 -6.94764370e+00 6.43082972e-01 13 2.44758977e+00 8.69913674e+00 1.95336367e-01 | 2.44758977e+00 8.69913674e+00 1.95336367e-01 14 -4.63673459e-01 -7.05868059e+00 -1.65319697e+00 | -4.63673459e-01 -7.05868059e+00 -1.65319697e+00 15 -1.63792807e+00 5.30718755e+00 8.14777632e-01 | -1.63792807e+00 5.30718755e+00 8.14777632e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Cu, PBC = TFF (Configuration in file "config-CCu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.885218300462371 2^p V(r_1,...,r_N) = -9.885218300462368 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.62642560e+00 -1.21722217e+01 -1.40382619e+01 | -6.62642560e+00 -1.21722217e+01 -1.40382619e+01 1 3.73341452e+00 6.17396843e+00 2.54810808e+00 | 3.73341452e+00 6.17396843e+00 2.54810808e+00 2 2.37936163e+00 -3.51021435e+00 1.02109628e+01 | 2.37936163e+00 -3.51021435e+00 1.02109628e+01 3 5.13649445e-01 9.50846767e+00 1.27919107e+00 | 5.13649445e-01 9.50846767e+00 1.27919107e+00 4 -6.62642560e+00 -1.21722217e+01 -1.40382619e+01 | -6.62642560e+00 -1.21722217e+01 -1.40382619e+01 5 3.73341452e+00 6.17396843e+00 2.54810808e+00 | 3.73341452e+00 6.17396843e+00 2.54810808e+00 6 2.37936163e+00 -3.51021435e+00 1.02109628e+01 | 2.37936163e+00 -3.51021435e+00 1.02109628e+01 7 5.13649445e-01 9.50846767e+00 1.27919107e+00 | 5.13649445e-01 9.50846767e+00 1.27919107e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Cu, PBC = FTT (Configuration in file "config-CCu-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)) = -5.233958063757631 2^p V(r_1,...,r_N) = -5.233958063757547 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.95605266e+00 2.07284029e+00 4.96764545e+00 | -6.95605266e+00 2.07284029e+00 4.96764545e+00 1 7.57556203e+00 9.89468129e-01 1.88564890e-01 | 7.57556203e+00 9.89468129e-01 1.88564890e-01 2 4.30262429e+00 -5.20356837e+00 -1.40724748e+00 | 4.30262429e+00 -5.20356837e+00 -1.40724748e+00 3 -4.92213366e+00 2.14125995e+00 -3.74896286e+00 | -4.92213366e+00 2.14125995e+00 -3.74896286e+00 4 -6.95605266e+00 2.07284029e+00 4.96764545e+00 | -6.95605266e+00 2.07284029e+00 4.96764545e+00 5 7.57556203e+00 9.89468129e-01 1.88564890e-01 | 7.57556203e+00 9.89468129e-01 1.88564890e-01 6 4.30262429e+00 -5.20356837e+00 -1.40724748e+00 | 4.30262429e+00 -5.20356837e+00 -1.40724748e+00 7 -4.92213366e+00 2.14125995e+00 -3.74896286e+00 | -4.92213366e+00 2.14125995e+00 -3.74896286e+00 8 -6.95605266e+00 2.07284029e+00 4.96764545e+00 | -6.95605266e+00 2.07284029e+00 4.96764545e+00 9 7.57556203e+00 9.89468129e-01 1.88564890e-01 | 7.57556203e+00 9.89468129e-01 1.88564890e-01 10 4.30262429e+00 -5.20356837e+00 -1.40724748e+00 | 4.30262429e+00 -5.20356837e+00 -1.40724748e+00 11 -4.92213366e+00 2.14125995e+00 -3.74896286e+00 | -4.92213366e+00 2.14125995e+00 -3.74896286e+00 12 -6.95605266e+00 2.07284029e+00 4.96764545e+00 | -6.95605266e+00 2.07284029e+00 4.96764545e+00 13 7.57556203e+00 9.89468129e-01 1.88564890e-01 | 7.57556203e+00 9.89468129e-01 1.88564890e-01 14 4.30262429e+00 -5.20356837e+00 -1.40724748e+00 | 4.30262429e+00 -5.20356837e+00 -1.40724748e+00 15 -4.92213366e+00 2.14125995e+00 -3.74896286e+00 | -4.92213366e+00 2.14125995e+00 -3.74896286e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Cu, PBC = FTF (Configuration in file "config-CCu-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)) = -10.214205135381535 2^p V(r_1,...,r_N) = -10.21420513538153 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 -5.72513537e+00 -2.36381851e+00 -9.07276441e+00 | -5.72513537e+00 -2.36381851e+00 -9.07276441e+00 1 4.49793917e+00 3.01670103e+00 -2.04517116e+00 | 4.49793917e+00 3.01670103e+00 -2.04517116e+00 2 5.97724327e+00 -2.61408183e+00 3.93337156e+00 | 5.97724327e+00 -2.61408183e+00 3.93337156e+00 3 -4.75004707e+00 1.96119931e+00 7.18456401e+00 | -4.75004707e+00 1.96119931e+00 7.18456401e+00 4 -5.72513537e+00 -2.36381851e+00 -9.07276441e+00 | -5.72513537e+00 -2.36381851e+00 -9.07276441e+00 5 4.49793917e+00 3.01670103e+00 -2.04517116e+00 | 4.49793917e+00 3.01670103e+00 -2.04517116e+00 6 5.97724327e+00 -2.61408183e+00 3.93337156e+00 | 5.97724327e+00 -2.61408183e+00 3.93337156e+00 7 -4.75004707e+00 1.96119931e+00 7.18456401e+00 | -4.75004707e+00 1.96119931e+00 7.18456401e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Cu, PBC = FFT (Configuration in file "config-CCu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.865560287886133 2^p V(r_1,...,r_N) = -6.865560287886137 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 -2.66666055e+00 -6.08569800e+00 -7.70460305e+00 | -2.66666055e+00 -6.08569800e+00 -7.70460305e+00 1 1.07171479e+01 6.56236381e+00 -5.55450887e+00 | 1.07171479e+01 6.56236381e+00 -5.55450887e+00 2 5.23194747e+00 -1.00918230e+01 9.54626876e+00 | 5.23194747e+00 -1.00918230e+01 9.54626876e+00 3 -1.32824348e+01 9.61515721e+00 3.71284315e+00 | -1.32824348e+01 9.61515721e+00 3.71284315e+00 4 -2.66666055e+00 -6.08569800e+00 -7.70460305e+00 | -2.66666055e+00 -6.08569800e+00 -7.70460305e+00 5 1.07171479e+01 6.56236381e+00 -5.55450887e+00 | 1.07171479e+01 6.56236381e+00 -5.55450887e+00 6 5.23194747e+00 -1.00918230e+01 9.54626876e+00 | 5.23194747e+00 -1.00918230e+01 9.54626876e+00 7 -1.32824348e+01 9.61515721e+00 3.71284315e+00 | -1.32824348e+01 9.61515721e+00 3.71284315e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-30 10:15:24) ===