!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 Supported species : Al Li 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)) = 94.38958114394781 2^p V(r_1,...,r_N) = 94.38958114394785 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 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 | 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 1 -4.12478997e+00 2.14121566e+00 -3.87438050e+00 | -4.12478997e+00 2.14121566e+00 -3.87438050e+00 2 -5.77054859e+00 -1.76220022e+00 2.73945581e+00 | -5.77054859e+00 -1.76220022e+00 2.73945581e+00 3 6.54514989e+00 1.51265319e+00 2.12102157e+00 | 6.54514989e+00 1.51265319e+00 2.12102157e+00 4 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 | 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 5 -4.12478997e+00 2.14121566e+00 -3.87438050e+00 | -4.12478997e+00 2.14121566e+00 -3.87438050e+00 6 -5.77054859e+00 -1.76220022e+00 2.73945581e+00 | -5.77054859e+00 -1.76220022e+00 2.73945581e+00 7 6.54514989e+00 1.51265319e+00 2.12102157e+00 | 6.54514989e+00 1.51265319e+00 2.12102157e+00 8 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 | 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 9 -4.12478997e+00 2.14121566e+00 -3.87438050e+00 | -4.12478997e+00 2.14121566e+00 -3.87438050e+00 10 -5.77054859e+00 -1.76220022e+00 2.73945581e+00 | -5.77054859e+00 -1.76220022e+00 2.73945581e+00 11 6.54514989e+00 1.51265319e+00 2.12102157e+00 | 6.54514989e+00 1.51265319e+00 2.12102157e+00 12 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 | 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 13 -4.12478997e+00 2.14121566e+00 -3.87438050e+00 | -4.12478997e+00 2.14121566e+00 -3.87438050e+00 14 -5.77054859e+00 -1.76220022e+00 2.73945581e+00 | -5.77054859e+00 -1.76220022e+00 2.73945581e+00 15 6.54514989e+00 1.51265319e+00 2.12102157e+00 | 6.54514989e+00 1.51265319e+00 2.12102157e+00 16 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 | 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 17 -4.12478997e+00 2.14121566e+00 -3.87438050e+00 | -4.12478997e+00 2.14121566e+00 -3.87438050e+00 18 -5.77054859e+00 -1.76220022e+00 2.73945581e+00 | -5.77054859e+00 -1.76220022e+00 2.73945581e+00 19 6.54514989e+00 1.51265319e+00 2.12102157e+00 | 6.54514989e+00 1.51265319e+00 2.12102157e+00 20 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 | 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 21 -4.12478997e+00 2.14121566e+00 -3.87438050e+00 | -4.12478997e+00 2.14121566e+00 -3.87438050e+00 22 -5.77054859e+00 -1.76220022e+00 2.73945581e+00 | -5.77054859e+00 -1.76220022e+00 2.73945581e+00 23 6.54514989e+00 1.51265319e+00 2.12102157e+00 | 6.54514989e+00 1.51265319e+00 2.12102157e+00 24 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 | 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 25 -4.12478997e+00 2.14121566e+00 -3.87438050e+00 | -4.12478997e+00 2.14121566e+00 -3.87438050e+00 26 -5.77054859e+00 -1.76220022e+00 2.73945581e+00 | -5.77054859e+00 -1.76220022e+00 2.73945581e+00 27 6.54514989e+00 1.51265319e+00 2.12102157e+00 | 6.54514989e+00 1.51265319e+00 2.12102157e+00 28 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 | 3.35018868e+00 -1.89166862e+00 -9.86096882e-01 29 -4.12478997e+00 2.14121566e+00 -3.87438050e+00 | -4.12478997e+00 2.14121566e+00 -3.87438050e+00 30 -5.77054859e+00 -1.76220022e+00 2.73945581e+00 | -5.77054859e+00 -1.76220022e+00 2.73945581e+00 31 6.54514989e+00 1.51265319e+00 2.12102157e+00 | 6.54514989e+00 1.51265319e+00 2.12102157e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 76.62073133755946 2^p V(r_1,...,r_N) = 76.62073133755933 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 2.30464345e+00 -2.72918147e+00 -1.55559402e+01 | 2.30464345e+00 -2.72918147e+00 -1.55559402e+01 1 -5.78414627e+00 3.09060705e+00 -1.74155978e+01 | -5.78414627e+00 3.09060705e+00 -1.74155978e+01 2 -4.34816154e-01 -2.55044275e+00 1.87843804e+01 | -4.34816154e-01 -2.55044275e+00 1.87843804e+01 3 3.91431898e+00 2.18901717e+00 1.41871576e+01 | 3.91431898e+00 2.18901717e+00 1.41871576e+01 4 2.30464345e+00 -2.72918147e+00 -1.55559402e+01 | 2.30464345e+00 -2.72918147e+00 -1.55559402e+01 5 -5.78414627e+00 3.09060705e+00 -1.74155978e+01 | -5.78414627e+00 3.09060705e+00 -1.74155978e+01 6 -4.34816154e-01 -2.55044275e+00 1.87843804e+01 | -4.34816154e-01 -2.55044275e+00 1.87843804e+01 7 3.91431898e+00 2.18901717e+00 1.41871576e+01 | 3.91431898e+00 2.18901717e+00 1.41871576e+01 8 2.30464345e+00 -2.72918147e+00 -1.55559402e+01 | 2.30464345e+00 -2.72918147e+00 -1.55559402e+01 9 -5.78414627e+00 3.09060705e+00 -1.74155978e+01 | -5.78414627e+00 3.09060705e+00 -1.74155978e+01 10 -4.34816154e-01 -2.55044275e+00 1.87843804e+01 | -4.34816154e-01 -2.55044275e+00 1.87843804e+01 11 3.91431898e+00 2.18901717e+00 1.41871576e+01 | 3.91431898e+00 2.18901717e+00 1.41871576e+01 12 2.30464345e+00 -2.72918147e+00 -1.55559402e+01 | 2.30464345e+00 -2.72918147e+00 -1.55559402e+01 13 -5.78414627e+00 3.09060705e+00 -1.74155978e+01 | -5.78414627e+00 3.09060705e+00 -1.74155978e+01 14 -4.34816154e-01 -2.55044275e+00 1.87843804e+01 | -4.34816154e-01 -2.55044275e+00 1.87843804e+01 15 3.91431898e+00 2.18901717e+00 1.41871576e+01 | 3.91431898e+00 2.18901717e+00 1.41871576e+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)) = 94.18734244215015 2^p V(r_1,...,r_N) = 94.1873424421501 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 7.20897940e+00 -1.10718346e+01 -1.16881169e+00 | 7.20897940e+00 -1.10718346e+01 -1.16881169e+00 1 -2.56042731e+00 2.42047259e+01 -8.37828774e+00 | -2.56042731e+00 2.42047259e+01 -8.37828774e+00 2 -7.44258662e+00 -2.07459195e+01 -5.22539684e-01 | -7.44258662e+00 -2.07459195e+01 -5.22539684e-01 3 2.79403453e+00 7.61302815e+00 1.00696391e+01 | 2.79403453e+00 7.61302815e+00 1.00696391e+01 4 7.20897940e+00 -1.10718346e+01 -1.16881169e+00 | 7.20897940e+00 -1.10718346e+01 -1.16881169e+00 5 -2.56042731e+00 2.42047259e+01 -8.37828774e+00 | -2.56042731e+00 2.42047259e+01 -8.37828774e+00 6 -7.44258662e+00 -2.07459195e+01 -5.22539684e-01 | -7.44258662e+00 -2.07459195e+01 -5.22539684e-01 7 2.79403453e+00 7.61302815e+00 1.00696391e+01 | 2.79403453e+00 7.61302815e+00 1.00696391e+01 8 7.20897940e+00 -1.10718346e+01 -1.16881169e+00 | 7.20897940e+00 -1.10718346e+01 -1.16881169e+00 9 -2.56042731e+00 2.42047259e+01 -8.37828774e+00 | -2.56042731e+00 2.42047259e+01 -8.37828774e+00 10 -7.44258662e+00 -2.07459195e+01 -5.22539684e-01 | -7.44258662e+00 -2.07459195e+01 -5.22539684e-01 11 2.79403453e+00 7.61302815e+00 1.00696391e+01 | 2.79403453e+00 7.61302815e+00 1.00696391e+01 12 7.20897940e+00 -1.10718346e+01 -1.16881169e+00 | 7.20897940e+00 -1.10718346e+01 -1.16881169e+00 13 -2.56042731e+00 2.42047259e+01 -8.37828774e+00 | -2.56042731e+00 2.42047259e+01 -8.37828774e+00 14 -7.44258662e+00 -2.07459195e+01 -5.22539684e-01 | -7.44258662e+00 -2.07459195e+01 -5.22539684e-01 15 2.79403453e+00 7.61302815e+00 1.00696391e+01 | 2.79403453e+00 7.61302815e+00 1.00696391e+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)) = 46.02607128907009 2^p V(r_1,...,r_N) = 46.026071289070096 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 -7.66696231e+00 -1.90827592e+01 -1.76583335e+01 | -7.66696231e+00 -1.90827592e+01 -1.76583335e+01 1 8.12070828e+00 1.98625469e+01 -7.78800734e+00 | 8.12070828e+00 1.98625469e+01 -7.78800734e+00 2 1.98686119e+01 -1.77930518e+01 2.10448928e+01 | 1.98686119e+01 -1.77930518e+01 2.10448928e+01 3 -2.03223578e+01 1.70132641e+01 4.40144807e+00 | -2.03223578e+01 1.70132641e+01 4.40144807e+00 4 -7.66696231e+00 -1.90827592e+01 -1.76583335e+01 | -7.66696231e+00 -1.90827592e+01 -1.76583335e+01 5 8.12070828e+00 1.98625469e+01 -7.78800734e+00 | 8.12070828e+00 1.98625469e+01 -7.78800734e+00 6 1.98686119e+01 -1.77930518e+01 2.10448928e+01 | 1.98686119e+01 -1.77930518e+01 2.10448928e+01 7 -2.03223578e+01 1.70132641e+01 4.40144807e+00 | -2.03223578e+01 1.70132641e+01 4.40144807e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.4126074958279 2^p V(r_1,...,r_N) = 78.41260749582791 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 -3.32407117e+00 3.00111168e+00 1.42810024e+01 | -3.32407117e+00 3.00111168e+00 1.42810024e+01 1 4.07967643e+00 9.27840496e+00 -1.07629506e+01 | 4.07967643e+00 9.27840496e+00 -1.07629506e+01 2 1.74857426e+01 -8.32631202e+00 6.76063950e+00 | 1.74857426e+01 -8.32631202e+00 6.76063950e+00 3 -1.82413479e+01 -3.95320463e+00 -1.02786913e+01 | -1.82413479e+01 -3.95320463e+00 -1.02786913e+01 4 -3.32407117e+00 3.00111168e+00 1.42810024e+01 | -3.32407117e+00 3.00111168e+00 1.42810024e+01 5 4.07967643e+00 9.27840496e+00 -1.07629506e+01 | 4.07967643e+00 9.27840496e+00 -1.07629506e+01 6 1.74857426e+01 -8.32631202e+00 6.76063950e+00 | 1.74857426e+01 -8.32631202e+00 6.76063950e+00 7 -1.82413479e+01 -3.95320463e+00 -1.02786913e+01 | -1.82413479e+01 -3.95320463e+00 -1.02786913e+01 8 -3.32407117e+00 3.00111168e+00 1.42810024e+01 | -3.32407117e+00 3.00111168e+00 1.42810024e+01 9 4.07967643e+00 9.27840496e+00 -1.07629506e+01 | 4.07967643e+00 9.27840496e+00 -1.07629506e+01 10 1.74857426e+01 -8.32631202e+00 6.76063950e+00 | 1.74857426e+01 -8.32631202e+00 6.76063950e+00 11 -1.82413479e+01 -3.95320463e+00 -1.02786913e+01 | -1.82413479e+01 -3.95320463e+00 -1.02786913e+01 12 -3.32407117e+00 3.00111168e+00 1.42810024e+01 | -3.32407117e+00 3.00111168e+00 1.42810024e+01 13 4.07967643e+00 9.27840496e+00 -1.07629506e+01 | 4.07967643e+00 9.27840496e+00 -1.07629506e+01 14 1.74857426e+01 -8.32631202e+00 6.76063950e+00 | 1.74857426e+01 -8.32631202e+00 6.76063950e+00 15 -1.82413479e+01 -3.95320463e+00 -1.02786913e+01 | -1.82413479e+01 -3.95320463e+00 -1.02786913e+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)) = 46.41970536022064 2^p V(r_1,...,r_N) = 46.419705360220696 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 2.44931563e+01 -7.06875458e-01 -1.93467466e+01 | 2.44931563e+01 -7.06875458e-01 -1.93467466e+01 1 -2.45818151e+01 8.67226938e-02 -1.62616845e+01 | -2.45818151e+01 8.67226938e-02 -1.62616845e+01 2 -1.58597595e+00 5.60878195e+00 1.36734699e+01 | -1.58597595e+00 5.60878195e+00 1.36734699e+01 3 1.67463471e+00 -4.98862919e+00 2.19349612e+01 | 1.67463471e+00 -4.98862919e+00 2.19349612e+01 4 2.44931563e+01 -7.06875458e-01 -1.93467466e+01 | 2.44931563e+01 -7.06875458e-01 -1.93467466e+01 5 -2.45818151e+01 8.67226938e-02 -1.62616845e+01 | -2.45818151e+01 8.67226938e-02 -1.62616845e+01 6 -1.58597595e+00 5.60878195e+00 1.36734699e+01 | -1.58597595e+00 5.60878195e+00 1.36734699e+01 7 1.67463471e+00 -4.98862919e+00 2.19349612e+01 | 1.67463471e+00 -4.98862919e+00 2.19349612e+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)) = 41.36100585323685 2^p V(r_1,...,r_N) = 41.36100585323684 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 -1.63390364e+01 -1.16871711e+01 -4.56318418e+00 | -1.63390364e+01 -1.16871711e+01 -4.56318418e+00 1 1.07837132e+01 1.85872148e+01 -2.96539668e+00 | 1.07837132e+01 1.85872148e+01 -2.96539668e+00 2 1.24112999e+01 -1.73324875e+01 4.85371502e+00 | 1.24112999e+01 -1.73324875e+01 4.85371502e+00 3 -6.85597665e+00 1.04324439e+01 2.67486584e+00 | -6.85597665e+00 1.04324439e+01 2.67486584e+00 4 -1.63390364e+01 -1.16871711e+01 -4.56318418e+00 | -1.63390364e+01 -1.16871711e+01 -4.56318418e+00 5 1.07837132e+01 1.85872148e+01 -2.96539668e+00 | 1.07837132e+01 1.85872148e+01 -2.96539668e+00 6 1.24112999e+01 -1.73324875e+01 4.85371502e+00 | 1.24112999e+01 -1.73324875e+01 4.85371502e+00 7 -6.85597665e+00 1.04324439e+01 2.67486584e+00 | -6.85597665e+00 1.04324439e+01 2.67486584e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-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)) = -1.7918044496544383 2^p V(r_1,...,r_N) = -1.791804449654399 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 7.10137756e-01 9.05223123e-01 1.73450686e+00 | 7.10137756e-01 9.05223123e-01 1.73450686e+00 1 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 | 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 2 -1.00241854e+00 -1.43841618e+00 1.05600478e+00 | -1.00241854e+00 -1.43841618e+00 1.05600478e+00 3 -2.03850779e-02 2.32242763e+00 -1.68859364e+00 | -2.03850779e-02 2.32242763e+00 -1.68859364e+00 4 7.10137756e-01 9.05223123e-01 1.73450686e+00 | 7.10137756e-01 9.05223123e-01 1.73450686e+00 5 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 | 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 6 -1.00241854e+00 -1.43841618e+00 1.05600478e+00 | -1.00241854e+00 -1.43841618e+00 1.05600478e+00 7 -2.03850779e-02 2.32242763e+00 -1.68859364e+00 | -2.03850779e-02 2.32242763e+00 -1.68859364e+00 8 7.10137756e-01 9.05223123e-01 1.73450686e+00 | 7.10137756e-01 9.05223123e-01 1.73450686e+00 9 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 | 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 10 -1.00241854e+00 -1.43841618e+00 1.05600478e+00 | -1.00241854e+00 -1.43841618e+00 1.05600478e+00 11 -2.03850779e-02 2.32242763e+00 -1.68859364e+00 | -2.03850779e-02 2.32242763e+00 -1.68859364e+00 12 7.10137756e-01 9.05223123e-01 1.73450686e+00 | 7.10137756e-01 9.05223123e-01 1.73450686e+00 13 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 | 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 14 -1.00241854e+00 -1.43841618e+00 1.05600478e+00 | -1.00241854e+00 -1.43841618e+00 1.05600478e+00 15 -2.03850779e-02 2.32242763e+00 -1.68859364e+00 | -2.03850779e-02 2.32242763e+00 -1.68859364e+00 16 7.10137756e-01 9.05223123e-01 1.73450686e+00 | 7.10137756e-01 9.05223123e-01 1.73450686e+00 17 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 | 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 18 -1.00241854e+00 -1.43841618e+00 1.05600478e+00 | -1.00241854e+00 -1.43841618e+00 1.05600478e+00 19 -2.03850779e-02 2.32242763e+00 -1.68859364e+00 | -2.03850779e-02 2.32242763e+00 -1.68859364e+00 20 7.10137756e-01 9.05223123e-01 1.73450686e+00 | 7.10137756e-01 9.05223123e-01 1.73450686e+00 21 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 | 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 22 -1.00241854e+00 -1.43841618e+00 1.05600478e+00 | -1.00241854e+00 -1.43841618e+00 1.05600478e+00 23 -2.03850779e-02 2.32242763e+00 -1.68859364e+00 | -2.03850779e-02 2.32242763e+00 -1.68859364e+00 24 7.10137756e-01 9.05223123e-01 1.73450686e+00 | 7.10137756e-01 9.05223123e-01 1.73450686e+00 25 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 | 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 26 -1.00241854e+00 -1.43841618e+00 1.05600478e+00 | -1.00241854e+00 -1.43841618e+00 1.05600478e+00 27 -2.03850779e-02 2.32242763e+00 -1.68859364e+00 | -2.03850779e-02 2.32242763e+00 -1.68859364e+00 28 7.10137756e-01 9.05223123e-01 1.73450686e+00 | 7.10137756e-01 9.05223123e-01 1.73450686e+00 29 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 | 3.12665864e-01 -1.78923457e+00 -1.10191801e+00 30 -1.00241854e+00 -1.43841618e+00 1.05600478e+00 | -1.00241854e+00 -1.43841618e+00 1.05600478e+00 31 -2.03850779e-02 2.32242763e+00 -1.68859364e+00 | -2.03850779e-02 2.32242763e+00 -1.68859364e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-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)) = -4.028949565528821 2^p V(r_1,...,r_N) = -4.02894956552882 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 8.71868363e-01 -1.38352933e+00 -1.91475726e+00 | 8.71868363e-01 -1.38352933e+00 -1.91475726e+00 1 -6.83415429e-01 -1.68500676e-01 -2.04229724e+00 | -6.83415429e-01 -1.68500676e-01 -2.04229724e+00 2 9.60263580e-01 1.08694589e+00 4.60942961e-01 | 9.60263580e-01 1.08694589e+00 4.60942961e-01 3 -1.14871651e+00 4.65084120e-01 3.49611153e+00 | -1.14871651e+00 4.65084120e-01 3.49611153e+00 4 8.71868363e-01 -1.38352933e+00 -1.91475726e+00 | 8.71868363e-01 -1.38352933e+00 -1.91475726e+00 5 -6.83415429e-01 -1.68500676e-01 -2.04229724e+00 | -6.83415429e-01 -1.68500676e-01 -2.04229724e+00 6 9.60263580e-01 1.08694589e+00 4.60942961e-01 | 9.60263580e-01 1.08694589e+00 4.60942961e-01 7 -1.14871651e+00 4.65084120e-01 3.49611153e+00 | -1.14871651e+00 4.65084120e-01 3.49611153e+00 8 8.71868363e-01 -1.38352933e+00 -1.91475726e+00 | 8.71868363e-01 -1.38352933e+00 -1.91475726e+00 9 -6.83415429e-01 -1.68500676e-01 -2.04229724e+00 | -6.83415429e-01 -1.68500676e-01 -2.04229724e+00 10 9.60263580e-01 1.08694589e+00 4.60942961e-01 | 9.60263580e-01 1.08694589e+00 4.60942961e-01 11 -1.14871651e+00 4.65084120e-01 3.49611153e+00 | -1.14871651e+00 4.65084120e-01 3.49611153e+00 12 8.71868363e-01 -1.38352933e+00 -1.91475726e+00 | 8.71868363e-01 -1.38352933e+00 -1.91475726e+00 13 -6.83415429e-01 -1.68500676e-01 -2.04229724e+00 | -6.83415429e-01 -1.68500676e-01 -2.04229724e+00 14 9.60263580e-01 1.08694589e+00 4.60942961e-01 | 9.60263580e-01 1.08694589e+00 4.60942961e-01 15 -1.14871651e+00 4.65084120e-01 3.49611153e+00 | -1.14871651e+00 4.65084120e-01 3.49611153e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-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)) = -7.547853576666636 2^p V(r_1,...,r_N) = -7.547853576666631 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 -2.14983134e+00 -4.81729169e-01 -1.66096643e+00 | -2.14983134e+00 -4.81729169e-01 -1.66096643e+00 1 9.30990845e-01 1.50055078e+00 2.32494650e-01 | 9.30990845e-01 1.50055078e+00 2.32494650e-01 2 -7.82984268e-01 -2.07919106e+00 -9.47621703e-01 | -7.82984268e-01 -2.07919106e+00 -9.47621703e-01 3 2.00182476e+00 1.06036944e+00 2.37609348e+00 | 2.00182476e+00 1.06036944e+00 2.37609348e+00 4 -2.14983134e+00 -4.81729169e-01 -1.66096643e+00 | -2.14983134e+00 -4.81729169e-01 -1.66096643e+00 5 9.30990845e-01 1.50055078e+00 2.32494650e-01 | 9.30990845e-01 1.50055078e+00 2.32494650e-01 6 -7.82984268e-01 -2.07919106e+00 -9.47621703e-01 | -7.82984268e-01 -2.07919106e+00 -9.47621703e-01 7 2.00182476e+00 1.06036944e+00 2.37609348e+00 | 2.00182476e+00 1.06036944e+00 2.37609348e+00 8 -2.14983134e+00 -4.81729169e-01 -1.66096643e+00 | -2.14983134e+00 -4.81729169e-01 -1.66096643e+00 9 9.30990845e-01 1.50055078e+00 2.32494650e-01 | 9.30990845e-01 1.50055078e+00 2.32494650e-01 10 -7.82984268e-01 -2.07919106e+00 -9.47621703e-01 | -7.82984268e-01 -2.07919106e+00 -9.47621703e-01 11 2.00182476e+00 1.06036944e+00 2.37609348e+00 | 2.00182476e+00 1.06036944e+00 2.37609348e+00 12 -2.14983134e+00 -4.81729169e-01 -1.66096643e+00 | -2.14983134e+00 -4.81729169e-01 -1.66096643e+00 13 9.30990845e-01 1.50055078e+00 2.32494650e-01 | 9.30990845e-01 1.50055078e+00 2.32494650e-01 14 -7.82984268e-01 -2.07919106e+00 -9.47621703e-01 | -7.82984268e-01 -2.07919106e+00 -9.47621703e-01 15 2.00182476e+00 1.06036944e+00 2.37609348e+00 | 2.00182476e+00 1.06036944e+00 2.37609348e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-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)) = -4.932599168907703 2^p V(r_1,...,r_N) = -4.932599168907701 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 1.00326937e+00 -9.23494097e-01 -9.92982205e-01 | 1.00326937e+00 -9.23494097e-01 -9.92982205e-01 1 -1.11736076e+00 2.42260917e+00 -2.21107376e+00 | -1.11736076e+00 2.42260917e+00 -2.21107376e+00 2 8.62955775e-01 -1.83762041e+00 2.30820429e+00 | 8.62955775e-01 -1.83762041e+00 2.30820429e+00 3 -7.48864386e-01 3.38505337e-01 8.95851674e-01 | -7.48864386e-01 3.38505337e-01 8.95851674e-01 4 1.00326937e+00 -9.23494097e-01 -9.92982205e-01 | 1.00326937e+00 -9.23494097e-01 -9.92982205e-01 5 -1.11736076e+00 2.42260917e+00 -2.21107376e+00 | -1.11736076e+00 2.42260917e+00 -2.21107376e+00 6 8.62955775e-01 -1.83762041e+00 2.30820429e+00 | 8.62955775e-01 -1.83762041e+00 2.30820429e+00 7 -7.48864386e-01 3.38505337e-01 8.95851674e-01 | -7.48864386e-01 3.38505337e-01 8.95851674e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.78939953070608 2^p V(r_1,...,r_N) = -6.789399530706085 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 -2.21778913e+00 4.08600759e-01 1.05619925e+00 | -2.21778913e+00 4.08600759e-01 1.05619925e+00 1 1.97498113e+00 1.56776045e+00 -7.00395002e-01 | 1.97498113e+00 1.56776045e+00 -7.00395002e-01 2 2.17818353e+00 -1.10748183e+00 -8.58736090e-02 | 2.17818353e+00 -1.10748183e+00 -8.58736090e-02 3 -1.93537553e+00 -8.68879381e-01 -2.69930639e-01 | -1.93537553e+00 -8.68879381e-01 -2.69930639e-01 4 -2.21778913e+00 4.08600759e-01 1.05619925e+00 | -2.21778913e+00 4.08600759e-01 1.05619925e+00 5 1.97498113e+00 1.56776045e+00 -7.00395002e-01 | 1.97498113e+00 1.56776045e+00 -7.00395002e-01 6 2.17818353e+00 -1.10748183e+00 -8.58736090e-02 | 2.17818353e+00 -1.10748183e+00 -8.58736090e-02 7 -1.93537553e+00 -8.68879381e-01 -2.69930639e-01 | -1.93537553e+00 -8.68879381e-01 -2.69930639e-01 8 -2.21778913e+00 4.08600759e-01 1.05619925e+00 | -2.21778913e+00 4.08600759e-01 1.05619925e+00 9 1.97498113e+00 1.56776045e+00 -7.00395002e-01 | 1.97498113e+00 1.56776045e+00 -7.00395002e-01 10 2.17818353e+00 -1.10748183e+00 -8.58736090e-02 | 2.17818353e+00 -1.10748183e+00 -8.58736090e-02 11 -1.93537553e+00 -8.68879381e-01 -2.69930639e-01 | -1.93537553e+00 -8.68879381e-01 -2.69930639e-01 12 -2.21778913e+00 4.08600759e-01 1.05619925e+00 | -2.21778913e+00 4.08600759e-01 1.05619925e+00 13 1.97498113e+00 1.56776045e+00 -7.00395002e-01 | 1.97498113e+00 1.56776045e+00 -7.00395002e-01 14 2.17818353e+00 -1.10748183e+00 -8.58736090e-02 | 2.17818353e+00 -1.10748183e+00 -8.58736090e-02 15 -1.93537553e+00 -8.68879381e-01 -2.69930639e-01 | -1.93537553e+00 -8.68879381e-01 -2.69930639e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-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)) = -4.0449955737398255 2^p V(r_1,...,r_N) = -4.044995573739827 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 -1.82031414e+00 5.45493182e-01 -1.47774052e+00 | -1.82031414e+00 5.45493182e-01 -1.47774052e+00 1 1.69184835e+00 -8.06188183e-01 -1.11667623e+00 | 1.69184835e+00 -8.06188183e-01 -1.11667623e+00 2 2.26222336e+00 -1.27595370e-01 1.44987706e+00 | 2.26222336e+00 -1.27595370e-01 1.44987706e+00 3 -2.13375757e+00 3.88290370e-01 1.14453969e+00 | -2.13375757e+00 3.88290370e-01 1.14453969e+00 4 -1.82031414e+00 5.45493182e-01 -1.47774052e+00 | -1.82031414e+00 5.45493182e-01 -1.47774052e+00 5 1.69184835e+00 -8.06188183e-01 -1.11667623e+00 | 1.69184835e+00 -8.06188183e-01 -1.11667623e+00 6 2.26222336e+00 -1.27595370e-01 1.44987706e+00 | 2.26222336e+00 -1.27595370e-01 1.44987706e+00 7 -2.13375757e+00 3.88290370e-01 1.14453969e+00 | -2.13375757e+00 3.88290370e-01 1.14453969e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.7884030613106825 2^p V(r_1,...,r_N) = -5.788403061310684 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 -1.06753437e+00 -2.20201465e+00 1.16043568e+00 | -1.06753437e+00 -2.20201465e+00 1.16043568e+00 1 1.99606405e+00 1.76512099e+00 6.42029308e-01 | 1.99606405e+00 1.76512099e+00 6.42029308e-01 2 7.57183950e-01 -1.24368601e+00 -1.42390022e+00 | 7.57183950e-01 -1.24368601e+00 -1.42390022e+00 3 -1.68571364e+00 1.68057966e+00 -3.78564771e-01 | -1.68571364e+00 1.68057966e+00 -3.78564771e-01 4 -1.06753437e+00 -2.20201465e+00 1.16043568e+00 | -1.06753437e+00 -2.20201465e+00 1.16043568e+00 5 1.99606405e+00 1.76512099e+00 6.42029308e-01 | 1.99606405e+00 1.76512099e+00 6.42029308e-01 6 7.57183950e-01 -1.24368601e+00 -1.42390022e+00 | 7.57183950e-01 -1.24368601e+00 -1.42390022e+00 7 -1.68571364e+00 1.68057966e+00 -3.78564771e-01 | -1.68571364e+00 1.68057966e+00 -3.78564771e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = TTT (Configuration in file "config-AlLi-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)) = 25.937144197962215 2^p V(r_1,...,r_N) = 25.93714419796205 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 -7.03801206e+00 6.68987272e+00 7.67421706e-01 | -7.03801206e+00 6.68987272e+00 7.67421706e-01 1 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 | 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 2 1.33599428e+00 1.14592518e+00 -2.59684139e-01 | 1.33599428e+00 1.14592518e+00 -2.59684139e-01 3 -9.49526267e-01 6.65058928e-01 -2.03854846e-01 | -9.49526267e-01 6.65058928e-01 -2.03854846e-01 4 -7.03801206e+00 6.68987272e+00 7.67421706e-01 | -7.03801206e+00 6.68987272e+00 7.67421706e-01 5 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 | 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 6 1.33599428e+00 1.14592518e+00 -2.59684139e-01 | 1.33599428e+00 1.14592518e+00 -2.59684139e-01 7 -9.49526267e-01 6.65058928e-01 -2.03854846e-01 | -9.49526267e-01 6.65058928e-01 -2.03854846e-01 8 -7.03801206e+00 6.68987272e+00 7.67421706e-01 | -7.03801206e+00 6.68987272e+00 7.67421706e-01 9 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 | 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 10 1.33599428e+00 1.14592518e+00 -2.59684139e-01 | 1.33599428e+00 1.14592518e+00 -2.59684139e-01 11 -9.49526267e-01 6.65058928e-01 -2.03854846e-01 | -9.49526267e-01 6.65058928e-01 -2.03854846e-01 12 -7.03801206e+00 6.68987272e+00 7.67421706e-01 | -7.03801206e+00 6.68987272e+00 7.67421706e-01 13 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 | 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 14 1.33599428e+00 1.14592518e+00 -2.59684139e-01 | 1.33599428e+00 1.14592518e+00 -2.59684139e-01 15 -9.49526267e-01 6.65058928e-01 -2.03854846e-01 | -9.49526267e-01 6.65058928e-01 -2.03854846e-01 16 -7.03801206e+00 6.68987272e+00 7.67421706e-01 | -7.03801206e+00 6.68987272e+00 7.67421706e-01 17 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 | 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 18 1.33599428e+00 1.14592518e+00 -2.59684139e-01 | 1.33599428e+00 1.14592518e+00 -2.59684139e-01 19 -9.49526267e-01 6.65058928e-01 -2.03854846e-01 | -9.49526267e-01 6.65058928e-01 -2.03854846e-01 20 -7.03801206e+00 6.68987272e+00 7.67421706e-01 | -7.03801206e+00 6.68987272e+00 7.67421706e-01 21 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 | 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 22 1.33599428e+00 1.14592518e+00 -2.59684139e-01 | 1.33599428e+00 1.14592518e+00 -2.59684139e-01 23 -9.49526267e-01 6.65058928e-01 -2.03854846e-01 | -9.49526267e-01 6.65058928e-01 -2.03854846e-01 24 -7.03801206e+00 6.68987272e+00 7.67421706e-01 | -7.03801206e+00 6.68987272e+00 7.67421706e-01 25 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 | 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 26 1.33599428e+00 1.14592518e+00 -2.59684139e-01 | 1.33599428e+00 1.14592518e+00 -2.59684139e-01 27 -9.49526267e-01 6.65058928e-01 -2.03854846e-01 | -9.49526267e-01 6.65058928e-01 -2.03854846e-01 28 -7.03801206e+00 6.68987272e+00 7.67421706e-01 | -7.03801206e+00 6.68987272e+00 7.67421706e-01 29 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 | 6.65154404e+00 -8.50085683e+00 -3.03882721e-01 30 1.33599428e+00 1.14592518e+00 -2.59684139e-01 | 1.33599428e+00 1.14592518e+00 -2.59684139e-01 31 -9.49526267e-01 6.65058928e-01 -2.03854846e-01 | -9.49526267e-01 6.65058928e-01 -2.03854846e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = TTF (Configuration in file "config-AlLi-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)) = 10.275704921298088 2^p V(r_1,...,r_N) = 10.275704921298075 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 -2.48658678e+00 -4.22374404e+00 -3.91059344e+00 | -2.48658678e+00 -4.22374404e+00 -3.91059344e+00 1 1.82692259e+00 6.98785827e+00 -6.48619578e+00 | 1.82692259e+00 6.98785827e+00 -6.48619578e+00 2 1.77134245e+00 -3.83317879e+00 6.13370562e+00 | 1.77134245e+00 -3.83317879e+00 6.13370562e+00 3 -1.11167826e+00 1.06906456e+00 4.26308361e+00 | -1.11167826e+00 1.06906456e+00 4.26308361e+00 4 -2.48658678e+00 -4.22374404e+00 -3.91059344e+00 | -2.48658678e+00 -4.22374404e+00 -3.91059344e+00 5 1.82692259e+00 6.98785827e+00 -6.48619578e+00 | 1.82692259e+00 6.98785827e+00 -6.48619578e+00 6 1.77134245e+00 -3.83317879e+00 6.13370562e+00 | 1.77134245e+00 -3.83317879e+00 6.13370562e+00 7 -1.11167826e+00 1.06906456e+00 4.26308361e+00 | -1.11167826e+00 1.06906456e+00 4.26308361e+00 8 -2.48658678e+00 -4.22374404e+00 -3.91059344e+00 | -2.48658678e+00 -4.22374404e+00 -3.91059344e+00 9 1.82692259e+00 6.98785827e+00 -6.48619578e+00 | 1.82692259e+00 6.98785827e+00 -6.48619578e+00 10 1.77134245e+00 -3.83317879e+00 6.13370562e+00 | 1.77134245e+00 -3.83317879e+00 6.13370562e+00 11 -1.11167826e+00 1.06906456e+00 4.26308361e+00 | -1.11167826e+00 1.06906456e+00 4.26308361e+00 12 -2.48658678e+00 -4.22374404e+00 -3.91059344e+00 | -2.48658678e+00 -4.22374404e+00 -3.91059344e+00 13 1.82692259e+00 6.98785827e+00 -6.48619578e+00 | 1.82692259e+00 6.98785827e+00 -6.48619578e+00 14 1.77134245e+00 -3.83317879e+00 6.13370562e+00 | 1.77134245e+00 -3.83317879e+00 6.13370562e+00 15 -1.11167826e+00 1.06906456e+00 4.26308361e+00 | -1.11167826e+00 1.06906456e+00 4.26308361e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = TFT (Configuration in file "config-AlLi-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)) = 10.532643615613335 2^p V(r_1,...,r_N) = 10.532643615613331 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 -1.49047833e+00 -3.78020244e+00 -2.07029797e+00 | -1.49047833e+00 -3.78020244e+00 -2.07029797e+00 1 4.13034413e+00 4.75905499e+00 -4.60122095e+00 | 4.13034413e+00 4.75905499e+00 -4.60122095e+00 2 3.22929969e+00 -5.95086713e+00 1.86881240e+00 | 3.22929969e+00 -5.95086713e+00 1.86881240e+00 3 -5.86916549e+00 4.97201458e+00 4.80270652e+00 | -5.86916549e+00 4.97201458e+00 4.80270652e+00 4 -1.49047833e+00 -3.78020244e+00 -2.07029797e+00 | -1.49047833e+00 -3.78020244e+00 -2.07029797e+00 5 4.13034413e+00 4.75905499e+00 -4.60122095e+00 | 4.13034413e+00 4.75905499e+00 -4.60122095e+00 6 3.22929969e+00 -5.95086713e+00 1.86881240e+00 | 3.22929969e+00 -5.95086713e+00 1.86881240e+00 7 -5.86916549e+00 4.97201458e+00 4.80270652e+00 | -5.86916549e+00 4.97201458e+00 4.80270652e+00 8 -1.49047833e+00 -3.78020244e+00 -2.07029797e+00 | -1.49047833e+00 -3.78020244e+00 -2.07029797e+00 9 4.13034413e+00 4.75905499e+00 -4.60122095e+00 | 4.13034413e+00 4.75905499e+00 -4.60122095e+00 10 3.22929969e+00 -5.95086713e+00 1.86881240e+00 | 3.22929969e+00 -5.95086713e+00 1.86881240e+00 11 -5.86916549e+00 4.97201458e+00 4.80270652e+00 | -5.86916549e+00 4.97201458e+00 4.80270652e+00 12 -1.49047833e+00 -3.78020244e+00 -2.07029797e+00 | -1.49047833e+00 -3.78020244e+00 -2.07029797e+00 13 4.13034413e+00 4.75905499e+00 -4.60122095e+00 | 4.13034413e+00 4.75905499e+00 -4.60122095e+00 14 3.22929969e+00 -5.95086713e+00 1.86881240e+00 | 3.22929969e+00 -5.95086713e+00 1.86881240e+00 15 -5.86916549e+00 4.97201458e+00 4.80270652e+00 | -5.86916549e+00 4.97201458e+00 4.80270652e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = TFF (Configuration in file "config-AlLi-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)) = -8.379884157837179 2^p V(r_1,...,r_N) = -8.379884157837179 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 -1.22494580e+00 -3.67131439e+00 -2.00868363e+00 | -1.22494580e+00 -3.67131439e+00 -2.00868363e+00 1 3.86689074e+00 5.51390850e+00 -6.17636761e+00 | 3.86689074e+00 5.51390850e+00 -6.17636761e+00 2 7.34531467e-01 -3.07962507e+00 3.88482105e+00 | 7.34531467e-01 -3.07962507e+00 3.88482105e+00 3 -3.37647641e+00 1.23703096e+00 4.30023018e+00 | -3.37647641e+00 1.23703096e+00 4.30023018e+00 4 -1.22494580e+00 -3.67131439e+00 -2.00868363e+00 | -1.22494580e+00 -3.67131439e+00 -2.00868363e+00 5 3.86689074e+00 5.51390850e+00 -6.17636761e+00 | 3.86689074e+00 5.51390850e+00 -6.17636761e+00 6 7.34531467e-01 -3.07962507e+00 3.88482105e+00 | 7.34531467e-01 -3.07962507e+00 3.88482105e+00 7 -3.37647641e+00 1.23703096e+00 4.30023018e+00 | -3.37647641e+00 1.23703096e+00 4.30023018e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = FTT (Configuration in file "config-AlLi-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)) = 10.762564048259536 2^p V(r_1,...,r_N) = 10.762564048259554 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 -1.44596702e+01 -1.47529943e+00 -5.60908347e+00 | -1.44596702e+01 -1.47529943e+00 -5.60908347e+00 1 4.73645993e+00 6.02286894e+00 -1.88045873e+00 | 4.73645993e+00 6.02286894e+00 -1.88045873e+00 2 1.43496299e+01 -7.14258525e-01 5.95729645e+00 | 1.43496299e+01 -7.14258525e-01 5.95729645e+00 3 -4.62641962e+00 -3.83331098e+00 1.53224575e+00 | -4.62641962e+00 -3.83331098e+00 1.53224575e+00 4 -1.44596702e+01 -1.47529943e+00 -5.60908347e+00 | -1.44596702e+01 -1.47529943e+00 -5.60908347e+00 5 4.73645993e+00 6.02286894e+00 -1.88045873e+00 | 4.73645993e+00 6.02286894e+00 -1.88045873e+00 6 1.43496299e+01 -7.14258525e-01 5.95729645e+00 | 1.43496299e+01 -7.14258525e-01 5.95729645e+00 7 -4.62641962e+00 -3.83331098e+00 1.53224575e+00 | -4.62641962e+00 -3.83331098e+00 1.53224575e+00 8 -1.44596702e+01 -1.47529943e+00 -5.60908347e+00 | -1.44596702e+01 -1.47529943e+00 -5.60908347e+00 9 4.73645993e+00 6.02286894e+00 -1.88045873e+00 | 4.73645993e+00 6.02286894e+00 -1.88045873e+00 10 1.43496299e+01 -7.14258525e-01 5.95729645e+00 | 1.43496299e+01 -7.14258525e-01 5.95729645e+00 11 -4.62641962e+00 -3.83331098e+00 1.53224575e+00 | -4.62641962e+00 -3.83331098e+00 1.53224575e+00 12 -1.44596702e+01 -1.47529943e+00 -5.60908347e+00 | -1.44596702e+01 -1.47529943e+00 -5.60908347e+00 13 4.73645993e+00 6.02286894e+00 -1.88045873e+00 | 4.73645993e+00 6.02286894e+00 -1.88045873e+00 14 1.43496299e+01 -7.14258525e-01 5.95729645e+00 | 1.43496299e+01 -7.14258525e-01 5.95729645e+00 15 -4.62641962e+00 -3.83331098e+00 1.53224575e+00 | -4.62641962e+00 -3.83331098e+00 1.53224575e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = FTF (Configuration in file "config-AlLi-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)) = 6.832123151110035 2^p V(r_1,...,r_N) = 6.832123151110032 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 -3.45219382e+00 -2.30818899e+00 -5.03280378e+00 | -3.45219382e+00 -2.30818899e+00 -5.03280378e+00 1 3.70052705e+00 2.08358572e+00 -3.74333629e+00 | 3.70052705e+00 2.08358572e+00 -3.74333629e+00 2 1.49431626e+01 -9.99106603e+00 1.92559790e+00 | 1.49431626e+01 -9.99106603e+00 1.92559790e+00 3 -1.51914958e+01 1.02156693e+01 6.85054217e+00 | -1.51914958e+01 1.02156693e+01 6.85054217e+00 4 -3.45219382e+00 -2.30818899e+00 -5.03280378e+00 | -3.45219382e+00 -2.30818899e+00 -5.03280378e+00 5 3.70052705e+00 2.08358572e+00 -3.74333629e+00 | 3.70052705e+00 2.08358572e+00 -3.74333629e+00 6 1.49431626e+01 -9.99106603e+00 1.92559790e+00 | 1.49431626e+01 -9.99106603e+00 1.92559790e+00 7 -1.51914958e+01 1.02156693e+01 6.85054217e+00 | -1.51914958e+01 1.02156693e+01 6.85054217e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = FFT (Configuration in file "config-AlLi-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)) = 12.410725392054644 2^p V(r_1,...,r_N) = 12.41072539205463 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 -5.85250796e+00 -3.80502431e+00 -1.20808667e+01 | -5.85250796e+00 -3.80502431e+00 -1.20808667e+01 1 3.38975844e+00 4.30370070e+00 -1.26359839e+00 | 3.38975844e+00 4.30370070e+00 -1.26359839e+00 2 1.90461512e+01 -2.22432197e+01 6.46260187e+00 | 1.90461512e+01 -2.22432197e+01 6.46260187e+00 3 -1.65834017e+01 2.17445433e+01 6.88186323e+00 | -1.65834017e+01 2.17445433e+01 6.88186323e+00 4 -5.85250796e+00 -3.80502431e+00 -1.20808667e+01 | -5.85250796e+00 -3.80502431e+00 -1.20808667e+01 5 3.38975844e+00 4.30370070e+00 -1.26359839e+00 | 3.38975844e+00 4.30370070e+00 -1.26359839e+00 6 1.90461512e+01 -2.22432197e+01 6.46260187e+00 | 1.90461512e+01 -2.22432197e+01 6.46260187e+00 7 -1.65834017e+01 2.17445433e+01 6.88186323e+00 | -1.65834017e+01 2.17445433e+01 6.88186323e+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.