!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Nord_Albe_Erhart_Nordlund_GaN__MO_612061685362_001 Supported species : Ga N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-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)) = 635.969624652 2^p V(r_1,...,r_N) = 635.969624652 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 -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 | -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 1 2.94233318e+01 1.65355787e+01 -2.79238077e+01 | 2.94233318e+01 1.65355787e+01 -2.79238077e+01 2 4.49353905e+01 -3.93971349e+01 4.63297562e+01 | 4.49353905e+01 -3.93971349e+01 4.63297562e+01 3 -3.31097958e+01 7.47941554e+01 4.06713679e+01 | -3.31097958e+01 7.47941554e+01 4.06713679e+01 4 -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 | -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 5 2.94233318e+01 1.65355787e+01 -2.79238077e+01 | 2.94233318e+01 1.65355787e+01 -2.79238077e+01 6 4.49353905e+01 -3.93971349e+01 4.63297562e+01 | 4.49353905e+01 -3.93971349e+01 4.63297562e+01 7 -3.31097958e+01 7.47941554e+01 4.06713679e+01 | -3.31097958e+01 7.47941554e+01 4.06713679e+01 8 -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 | -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 9 2.94233318e+01 1.65355787e+01 -2.79238077e+01 | 2.94233318e+01 1.65355787e+01 -2.79238077e+01 10 4.49353905e+01 -3.93971349e+01 4.63297562e+01 | 4.49353905e+01 -3.93971349e+01 4.63297562e+01 11 -3.31097958e+01 7.47941554e+01 4.06713679e+01 | -3.31097958e+01 7.47941554e+01 4.06713679e+01 12 -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 | -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 13 2.94233318e+01 1.65355787e+01 -2.79238077e+01 | 2.94233318e+01 1.65355787e+01 -2.79238077e+01 14 4.49353905e+01 -3.93971349e+01 4.63297562e+01 | 4.49353905e+01 -3.93971349e+01 4.63297562e+01 15 -3.31097958e+01 7.47941554e+01 4.06713679e+01 | -3.31097958e+01 7.47941554e+01 4.06713679e+01 16 -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 | -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 17 2.94233318e+01 1.65355787e+01 -2.79238077e+01 | 2.94233318e+01 1.65355787e+01 -2.79238077e+01 18 4.49353905e+01 -3.93971349e+01 4.63297562e+01 | 4.49353905e+01 -3.93971349e+01 4.63297562e+01 19 -3.31097958e+01 7.47941554e+01 4.06713679e+01 | -3.31097958e+01 7.47941554e+01 4.06713679e+01 20 -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 | -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 21 2.94233318e+01 1.65355787e+01 -2.79238077e+01 | 2.94233318e+01 1.65355787e+01 -2.79238077e+01 22 4.49353905e+01 -3.93971349e+01 4.63297562e+01 | 4.49353905e+01 -3.93971349e+01 4.63297562e+01 23 -3.31097958e+01 7.47941554e+01 4.06713679e+01 | -3.31097958e+01 7.47941554e+01 4.06713679e+01 24 -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 | -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 25 2.94233318e+01 1.65355787e+01 -2.79238077e+01 | 2.94233318e+01 1.65355787e+01 -2.79238077e+01 26 4.49353905e+01 -3.93971349e+01 4.63297562e+01 | 4.49353905e+01 -3.93971349e+01 4.63297562e+01 27 -3.31097958e+01 7.47941554e+01 4.06713679e+01 | -3.31097958e+01 7.47941554e+01 4.06713679e+01 28 -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 | -4.12489265e+01 -5.19325993e+01 -5.90773163e+01 29 2.94233318e+01 1.65355787e+01 -2.79238077e+01 | 2.94233318e+01 1.65355787e+01 -2.79238077e+01 30 4.49353905e+01 -3.93971349e+01 4.63297562e+01 | 4.49353905e+01 -3.93971349e+01 4.63297562e+01 31 -3.31097958e+01 7.47941554e+01 4.06713679e+01 | -3.31097958e+01 7.47941554e+01 4.06713679e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.92024633518 2^p V(r_1,...,r_N) = 7.92024633518 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 1.39750830e+00 -2.89205758e+00 -6.79696907e+00 | 1.39750830e+00 -2.89205758e+00 -6.79696907e+00 1 -1.47048725e+00 1.88169913e+00 -9.50559238e+00 | -1.47048725e+00 1.88169913e+00 -9.50559238e+00 2 6.26910248e+00 -3.46118041e+00 9.52188069e+00 | 6.26910248e+00 -3.46118041e+00 9.52188069e+00 3 -6.19612353e+00 4.47153886e+00 6.78068076e+00 | -6.19612353e+00 4.47153886e+00 6.78068076e+00 4 1.39750830e+00 -2.89205758e+00 -6.79696907e+00 | 1.39750830e+00 -2.89205758e+00 -6.79696907e+00 5 -1.47048725e+00 1.88169913e+00 -9.50559238e+00 | -1.47048725e+00 1.88169913e+00 -9.50559238e+00 6 6.26910248e+00 -3.46118041e+00 9.52188069e+00 | 6.26910248e+00 -3.46118041e+00 9.52188069e+00 7 -6.19612353e+00 4.47153886e+00 6.78068076e+00 | -6.19612353e+00 4.47153886e+00 6.78068076e+00 8 1.39750830e+00 -2.89205758e+00 -6.79696907e+00 | 1.39750830e+00 -2.89205758e+00 -6.79696907e+00 9 -1.47048725e+00 1.88169913e+00 -9.50559238e+00 | -1.47048725e+00 1.88169913e+00 -9.50559238e+00 10 6.26910248e+00 -3.46118041e+00 9.52188069e+00 | 6.26910248e+00 -3.46118041e+00 9.52188069e+00 11 -6.19612353e+00 4.47153886e+00 6.78068076e+00 | -6.19612353e+00 4.47153886e+00 6.78068076e+00 12 1.39750830e+00 -2.89205758e+00 -6.79696907e+00 | 1.39750830e+00 -2.89205758e+00 -6.79696907e+00 13 -1.47048725e+00 1.88169913e+00 -9.50559238e+00 | -1.47048725e+00 1.88169913e+00 -9.50559238e+00 14 6.26910248e+00 -3.46118041e+00 9.52188069e+00 | 6.26910248e+00 -3.46118041e+00 9.52188069e+00 15 -6.19612353e+00 4.47153886e+00 6.78068076e+00 | -6.19612353e+00 4.47153886e+00 6.78068076e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-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)) = 6.52570328853 2^p V(r_1,...,r_N) = 6.52570328853 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 -3.87985699e+00 -7.94503130e+00 -3.99831692e+00 | -3.87985699e+00 -7.94503130e+00 -3.99831692e+00 1 2.42452758e+00 7.16533351e+00 1.45149571e+00 | 2.42452758e+00 7.16533351e+00 1.45149571e+00 2 3.13467805e+00 -7.61431103e+00 3.47217494e+00 | 3.13467805e+00 -7.61431103e+00 3.47217494e+00 3 -1.67934864e+00 8.39400881e+00 -9.25353732e-01 | -1.67934864e+00 8.39400881e+00 -9.25353732e-01 4 -3.87985699e+00 -7.94503130e+00 -3.99831692e+00 | -3.87985699e+00 -7.94503130e+00 -3.99831692e+00 5 2.42452758e+00 7.16533351e+00 1.45149571e+00 | 2.42452758e+00 7.16533351e+00 1.45149571e+00 6 3.13467805e+00 -7.61431103e+00 3.47217494e+00 | 3.13467805e+00 -7.61431103e+00 3.47217494e+00 7 -1.67934864e+00 8.39400881e+00 -9.25353732e-01 | -1.67934864e+00 8.39400881e+00 -9.25353732e-01 8 -3.87985699e+00 -7.94503130e+00 -3.99831692e+00 | -3.87985699e+00 -7.94503130e+00 -3.99831692e+00 9 2.42452758e+00 7.16533351e+00 1.45149571e+00 | 2.42452758e+00 7.16533351e+00 1.45149571e+00 10 3.13467805e+00 -7.61431103e+00 3.47217494e+00 | 3.13467805e+00 -7.61431103e+00 3.47217494e+00 11 -1.67934864e+00 8.39400881e+00 -9.25353732e-01 | -1.67934864e+00 8.39400881e+00 -9.25353732e-01 12 -3.87985699e+00 -7.94503130e+00 -3.99831692e+00 | -3.87985699e+00 -7.94503130e+00 -3.99831692e+00 13 2.42452758e+00 7.16533351e+00 1.45149571e+00 | 2.42452758e+00 7.16533351e+00 1.45149571e+00 14 3.13467805e+00 -7.61431103e+00 3.47217494e+00 | 3.13467805e+00 -7.61431103e+00 3.47217494e+00 15 -1.67934864e+00 8.39400881e+00 -9.25353732e-01 | -1.67934864e+00 8.39400881e+00 -9.25353732e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-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)) = -7.83901060653 2^p V(r_1,...,r_N) = -7.83901060653 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 -1.98095209e+00 -4.59004472e+00 -3.62095676e+00 | -1.98095209e+00 -4.59004472e+00 -3.62095676e+00 1 1.21127995e+00 4.66310665e+00 -4.60956884e+00 | 1.21127995e+00 4.66310665e+00 -4.60956884e+00 2 -7.12126656e-01 -5.06996664e+00 4.07471006e+00 | -7.12126656e-01 -5.06996664e+00 4.07471006e+00 3 1.48179879e+00 4.99690470e+00 4.15581554e+00 | 1.48179879e+00 4.99690470e+00 4.15581554e+00 4 -1.98095209e+00 -4.59004472e+00 -3.62095676e+00 | -1.98095209e+00 -4.59004472e+00 -3.62095676e+00 5 1.21127995e+00 4.66310665e+00 -4.60956884e+00 | 1.21127995e+00 4.66310665e+00 -4.60956884e+00 6 -7.12126656e-01 -5.06996664e+00 4.07471006e+00 | -7.12126656e-01 -5.06996664e+00 4.07471006e+00 7 1.48179879e+00 4.99690470e+00 4.15581554e+00 | 1.48179879e+00 4.99690470e+00 4.15581554e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-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)) = 7.58910528574 2^p V(r_1,...,r_N) = 7.58910528574 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 -7.99460767e+00 6.38085444e-01 3.77266705e+00 | -7.99460767e+00 6.38085444e-01 3.77266705e+00 1 8.13402257e+00 -4.39714451e-01 -3.11753760e+00 | 8.13402257e+00 -4.39714451e-01 -3.11753760e+00 2 8.54468560e+00 -1.33697123e+00 1.51477813e+00 | 8.54468560e+00 -1.33697123e+00 1.51477813e+00 3 -8.68410051e+00 1.13860024e+00 -2.16990758e+00 | -8.68410051e+00 1.13860024e+00 -2.16990758e+00 4 -7.99460767e+00 6.38085444e-01 3.77266705e+00 | -7.99460767e+00 6.38085444e-01 3.77266705e+00 5 8.13402257e+00 -4.39714451e-01 -3.11753760e+00 | 8.13402257e+00 -4.39714451e-01 -3.11753760e+00 6 8.54468560e+00 -1.33697123e+00 1.51477813e+00 | 8.54468560e+00 -1.33697123e+00 1.51477813e+00 7 -8.68410051e+00 1.13860024e+00 -2.16990758e+00 | -8.68410051e+00 1.13860024e+00 -2.16990758e+00 8 -7.99460767e+00 6.38085444e-01 3.77266705e+00 | -7.99460767e+00 6.38085444e-01 3.77266705e+00 9 8.13402257e+00 -4.39714451e-01 -3.11753760e+00 | 8.13402257e+00 -4.39714451e-01 -3.11753760e+00 10 8.54468560e+00 -1.33697123e+00 1.51477813e+00 | 8.54468560e+00 -1.33697123e+00 1.51477813e+00 11 -8.68410051e+00 1.13860024e+00 -2.16990758e+00 | -8.68410051e+00 1.13860024e+00 -2.16990758e+00 12 -7.99460767e+00 6.38085444e-01 3.77266705e+00 | -7.99460767e+00 6.38085444e-01 3.77266705e+00 13 8.13402257e+00 -4.39714451e-01 -3.11753760e+00 | 8.13402257e+00 -4.39714451e-01 -3.11753760e+00 14 8.54468560e+00 -1.33697123e+00 1.51477813e+00 | 8.54468560e+00 -1.33697123e+00 1.51477813e+00 15 -8.68410051e+00 1.13860024e+00 -2.16990758e+00 | -8.68410051e+00 1.13860024e+00 -2.16990758e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.14491507881 2^p V(r_1,...,r_N) = -3.14491507881 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 -5.34926772e+00 9.16382138e-01 -4.31100435e+00 | -5.34926772e+00 9.16382138e-01 -4.31100435e+00 1 5.07979713e+00 -1.94557565e+00 -4.56293238e+00 | 5.07979713e+00 -1.94557565e+00 -4.56293238e+00 2 7.92202245e+00 -3.74334052e+00 4.95502360e+00 | 7.92202245e+00 -3.74334052e+00 4.95502360e+00 3 -7.65255185e+00 4.77253403e+00 3.91891312e+00 | -7.65255185e+00 4.77253403e+00 3.91891312e+00 4 -5.34926772e+00 9.16382138e-01 -4.31100435e+00 | -5.34926772e+00 9.16382138e-01 -4.31100435e+00 5 5.07979713e+00 -1.94557565e+00 -4.56293238e+00 | 5.07979713e+00 -1.94557565e+00 -4.56293238e+00 6 7.92202245e+00 -3.74334052e+00 4.95502360e+00 | 7.92202245e+00 -3.74334052e+00 4.95502360e+00 7 -7.65255185e+00 4.77253403e+00 3.91891312e+00 | -7.65255185e+00 4.77253403e+00 3.91891312e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-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)) = -1.47879127686 2^p V(r_1,...,r_N) = -1.47879127686 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 -5.65269941e+00 -8.40933136e+00 2.12189685e+00 | -5.65269941e+00 -8.40933136e+00 2.12189685e+00 1 4.49105556e+00 5.95771188e+00 -1.00889180e+00 | 4.49105556e+00 5.95771188e+00 -1.00889180e+00 2 7.03122418e+00 -5.84718892e+00 2.55864907e+00 | 7.03122418e+00 -5.84718892e+00 2.55864907e+00 3 -5.86958033e+00 8.29880841e+00 -3.67165411e+00 | -5.86958033e+00 8.29880841e+00 -3.67165411e+00 4 -5.65269941e+00 -8.40933136e+00 2.12189685e+00 | -5.65269941e+00 -8.40933136e+00 2.12189685e+00 5 4.49105556e+00 5.95771188e+00 -1.00889180e+00 | 4.49105556e+00 5.95771188e+00 -1.00889180e+00 6 7.03122418e+00 -5.84718892e+00 2.55864907e+00 | 7.03122418e+00 -5.84718892e+00 2.55864907e+00 7 -5.86958033e+00 8.29880841e+00 -3.67165411e+00 | -5.86958033e+00 8.29880841e+00 -3.67165411e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 551.09134242 2^p V(r_1,...,r_N) = 551.09134242 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 -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 | -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 1 1.18257126e+02 1.26224694e+02 -6.10080098e+01 | 1.18257126e+02 1.26224694e+02 -6.10080098e+01 2 3.38017478e+01 -9.98293747e+00 4.01945407e+01 | 3.38017478e+01 -9.98293747e+00 4.01945407e+01 3 -9.20882994e+01 5.64021134e+01 9.41237254e+01 | -9.20882994e+01 5.64021134e+01 9.41237254e+01 4 -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 | -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 5 1.18257126e+02 1.26224694e+02 -6.10080098e+01 | 1.18257126e+02 1.26224694e+02 -6.10080098e+01 6 3.38017478e+01 -9.98293747e+00 4.01945407e+01 | 3.38017478e+01 -9.98293747e+00 4.01945407e+01 7 -9.20882994e+01 5.64021134e+01 9.41237254e+01 | -9.20882994e+01 5.64021134e+01 9.41237254e+01 8 -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 | -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 9 1.18257126e+02 1.26224694e+02 -6.10080098e+01 | 1.18257126e+02 1.26224694e+02 -6.10080098e+01 10 3.38017478e+01 -9.98293747e+00 4.01945407e+01 | 3.38017478e+01 -9.98293747e+00 4.01945407e+01 11 -9.20882994e+01 5.64021134e+01 9.41237254e+01 | -9.20882994e+01 5.64021134e+01 9.41237254e+01 12 -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 | -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 13 1.18257126e+02 1.26224694e+02 -6.10080098e+01 | 1.18257126e+02 1.26224694e+02 -6.10080098e+01 14 3.38017478e+01 -9.98293747e+00 4.01945407e+01 | 3.38017478e+01 -9.98293747e+00 4.01945407e+01 15 -9.20882994e+01 5.64021134e+01 9.41237254e+01 | -9.20882994e+01 5.64021134e+01 9.41237254e+01 16 -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 | -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 17 1.18257126e+02 1.26224694e+02 -6.10080098e+01 | 1.18257126e+02 1.26224694e+02 -6.10080098e+01 18 3.38017478e+01 -9.98293747e+00 4.01945407e+01 | 3.38017478e+01 -9.98293747e+00 4.01945407e+01 19 -9.20882994e+01 5.64021134e+01 9.41237254e+01 | -9.20882994e+01 5.64021134e+01 9.41237254e+01 20 -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 | -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 21 1.18257126e+02 1.26224694e+02 -6.10080098e+01 | 1.18257126e+02 1.26224694e+02 -6.10080098e+01 22 3.38017478e+01 -9.98293747e+00 4.01945407e+01 | 3.38017478e+01 -9.98293747e+00 4.01945407e+01 23 -9.20882994e+01 5.64021134e+01 9.41237254e+01 | -9.20882994e+01 5.64021134e+01 9.41237254e+01 24 -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 | -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 25 1.18257126e+02 1.26224694e+02 -6.10080098e+01 | 1.18257126e+02 1.26224694e+02 -6.10080098e+01 26 3.38017478e+01 -9.98293747e+00 4.01945407e+01 | 3.38017478e+01 -9.98293747e+00 4.01945407e+01 27 -9.20882994e+01 5.64021134e+01 9.41237254e+01 | -9.20882994e+01 5.64021134e+01 9.41237254e+01 28 -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 | -5.99705745e+01 -1.72643870e+02 -7.33102563e+01 29 1.18257126e+02 1.26224694e+02 -6.10080098e+01 | 1.18257126e+02 1.26224694e+02 -6.10080098e+01 30 3.38017478e+01 -9.98293747e+00 4.01945407e+01 | 3.38017478e+01 -9.98293747e+00 4.01945407e+01 31 -9.20882994e+01 5.64021134e+01 9.41237254e+01 | -9.20882994e+01 5.64021134e+01 9.41237254e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = -22.4386123771 2^p V(r_1,...,r_N) = -22.4386123771 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 -6.35724233e-01 -2.41428632e+00 -1.46460309e+00 | -6.35724233e-01 -2.41428632e+00 -1.46460309e+00 1 -6.57457123e-01 2.88629632e+00 -2.38709358e+00 | -6.57457123e-01 2.88629632e+00 -2.38709358e+00 2 1.02911406e+00 2.10507529e+00 2.11366817e+00 | 1.02911406e+00 2.10507529e+00 2.11366817e+00 3 2.64067296e-01 -2.57708528e+00 1.73802851e+00 | 2.64067296e-01 -2.57708528e+00 1.73802851e+00 4 -6.35724233e-01 -2.41428632e+00 -1.46460309e+00 | -6.35724233e-01 -2.41428632e+00 -1.46460309e+00 5 -6.57457123e-01 2.88629632e+00 -2.38709358e+00 | -6.57457123e-01 2.88629632e+00 -2.38709358e+00 6 1.02911406e+00 2.10507529e+00 2.11366817e+00 | 1.02911406e+00 2.10507529e+00 2.11366817e+00 7 2.64067296e-01 -2.57708528e+00 1.73802851e+00 | 2.64067296e-01 -2.57708528e+00 1.73802851e+00 8 -6.35724233e-01 -2.41428632e+00 -1.46460309e+00 | -6.35724233e-01 -2.41428632e+00 -1.46460309e+00 9 -6.57457123e-01 2.88629632e+00 -2.38709358e+00 | -6.57457123e-01 2.88629632e+00 -2.38709358e+00 10 1.02911406e+00 2.10507529e+00 2.11366817e+00 | 1.02911406e+00 2.10507529e+00 2.11366817e+00 11 2.64067296e-01 -2.57708528e+00 1.73802851e+00 | 2.64067296e-01 -2.57708528e+00 1.73802851e+00 12 -6.35724233e-01 -2.41428632e+00 -1.46460309e+00 | -6.35724233e-01 -2.41428632e+00 -1.46460309e+00 13 -6.57457123e-01 2.88629632e+00 -2.38709358e+00 | -6.57457123e-01 2.88629632e+00 -2.38709358e+00 14 1.02911406e+00 2.10507529e+00 2.11366817e+00 | 1.02911406e+00 2.10507529e+00 2.11366817e+00 15 2.64067296e-01 -2.57708528e+00 1.73802851e+00 | 2.64067296e-01 -2.57708528e+00 1.73802851e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = -24.3119742835 2^p V(r_1,...,r_N) = -24.3119742835 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 5.47472320e-01 -6.65444540e-01 -4.74907315e-01 | 5.47472320e-01 -6.65444540e-01 -4.74907315e-01 1 1.23583162e+00 7.34871349e-01 -4.14319693e-01 | 1.23583162e+00 7.34871349e-01 -4.14319693e-01 2 5.05656223e-01 -9.63384747e-01 -1.00908076e+00 | 5.05656223e-01 -9.63384747e-01 -1.00908076e+00 3 -2.28896016e+00 8.93957938e-01 1.89830777e+00 | -2.28896016e+00 8.93957938e-01 1.89830777e+00 4 5.47472320e-01 -6.65444540e-01 -4.74907315e-01 | 5.47472320e-01 -6.65444540e-01 -4.74907315e-01 5 1.23583162e+00 7.34871349e-01 -4.14319693e-01 | 1.23583162e+00 7.34871349e-01 -4.14319693e-01 6 5.05656223e-01 -9.63384747e-01 -1.00908076e+00 | 5.05656223e-01 -9.63384747e-01 -1.00908076e+00 7 -2.28896016e+00 8.93957938e-01 1.89830777e+00 | -2.28896016e+00 8.93957938e-01 1.89830777e+00 8 5.47472320e-01 -6.65444540e-01 -4.74907315e-01 | 5.47472320e-01 -6.65444540e-01 -4.74907315e-01 9 1.23583162e+00 7.34871349e-01 -4.14319693e-01 | 1.23583162e+00 7.34871349e-01 -4.14319693e-01 10 5.05656223e-01 -9.63384747e-01 -1.00908076e+00 | 5.05656223e-01 -9.63384747e-01 -1.00908076e+00 11 -2.28896016e+00 8.93957938e-01 1.89830777e+00 | -2.28896016e+00 8.93957938e-01 1.89830777e+00 12 5.47472320e-01 -6.65444540e-01 -4.74907315e-01 | 5.47472320e-01 -6.65444540e-01 -4.74907315e-01 13 1.23583162e+00 7.34871349e-01 -4.14319693e-01 | 1.23583162e+00 7.34871349e-01 -4.14319693e-01 14 5.05656223e-01 -9.63384747e-01 -1.00908076e+00 | 5.05656223e-01 -9.63384747e-01 -1.00908076e+00 15 -2.28896016e+00 8.93957938e-01 1.89830777e+00 | -2.28896016e+00 8.93957938e-01 1.89830777e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = -9.61659644302 2^p V(r_1,...,r_N) = -9.61659644302 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 4.65804208e+00 2.19787034e+00 2.36997983e+00 | 4.65804208e+00 2.19787034e+00 2.36997983e+00 1 -1.44657857e+00 -1.38018618e+00 2.78865169e+00 | -1.44657857e+00 -1.38018618e+00 2.78865169e+00 2 -1.20454965e-01 1.92398276e+00 -3.01397732e+00 | -1.20454965e-01 1.92398276e+00 -3.01397732e+00 3 -3.09100854e+00 -2.74166693e+00 -2.14465420e+00 | -3.09100854e+00 -2.74166693e+00 -2.14465420e+00 4 4.65804208e+00 2.19787034e+00 2.36997983e+00 | 4.65804208e+00 2.19787034e+00 2.36997983e+00 5 -1.44657857e+00 -1.38018618e+00 2.78865169e+00 | -1.44657857e+00 -1.38018618e+00 2.78865169e+00 6 -1.20454965e-01 1.92398276e+00 -3.01397732e+00 | -1.20454965e-01 1.92398276e+00 -3.01397732e+00 7 -3.09100854e+00 -2.74166693e+00 -2.14465420e+00 | -3.09100854e+00 -2.74166693e+00 -2.14465420e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = -19.1400215581 2^p V(r_1,...,r_N) = -19.1400215581 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 -8.26962213e+00 3.42004545e+00 1.95103962e-01 | -8.26962213e+00 3.42004545e+00 1.95103962e-01 1 6.21454463e+00 -2.45709890e+00 -9.69822089e-01 | 6.21454463e+00 -2.45709890e+00 -9.69822089e-01 2 2.04574006e+00 -1.91894696e+00 -1.42856740e+00 | 2.04574006e+00 -1.91894696e+00 -1.42856740e+00 3 9.33743461e-03 9.56000411e-01 2.20328553e+00 | 9.33743461e-03 9.56000411e-01 2.20328553e+00 4 -8.26962213e+00 3.42004545e+00 1.95103962e-01 | -8.26962213e+00 3.42004545e+00 1.95103962e-01 5 6.21454463e+00 -2.45709890e+00 -9.69822089e-01 | 6.21454463e+00 -2.45709890e+00 -9.69822089e-01 6 2.04574006e+00 -1.91894696e+00 -1.42856740e+00 | 2.04574006e+00 -1.91894696e+00 -1.42856740e+00 7 9.33743461e-03 9.56000411e-01 2.20328553e+00 | 9.33743461e-03 9.56000411e-01 2.20328553e+00 8 -8.26962213e+00 3.42004545e+00 1.95103962e-01 | -8.26962213e+00 3.42004545e+00 1.95103962e-01 9 6.21454463e+00 -2.45709890e+00 -9.69822089e-01 | 6.21454463e+00 -2.45709890e+00 -9.69822089e-01 10 2.04574006e+00 -1.91894696e+00 -1.42856740e+00 | 2.04574006e+00 -1.91894696e+00 -1.42856740e+00 11 9.33743461e-03 9.56000411e-01 2.20328553e+00 | 9.33743461e-03 9.56000411e-01 2.20328553e+00 12 -8.26962213e+00 3.42004545e+00 1.95103962e-01 | -8.26962213e+00 3.42004545e+00 1.95103962e-01 13 6.21454463e+00 -2.45709890e+00 -9.69822089e-01 | 6.21454463e+00 -2.45709890e+00 -9.69822089e-01 14 2.04574006e+00 -1.91894696e+00 -1.42856740e+00 | 2.04574006e+00 -1.91894696e+00 -1.42856740e+00 15 9.33743461e-03 9.56000411e-01 2.20328553e+00 | 9.33743461e-03 9.56000411e-01 2.20328553e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = -10.6751608064 2^p V(r_1,...,r_N) = -10.6751608064 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 1.10992240e+00 -1.28970790e+00 1.97981005e+00 | 1.10992240e+00 -1.28970790e+00 1.97981005e+00 1 -1.84810116e+00 3.15203652e+00 3.80503303e+00 | -1.84810116e+00 3.15203652e+00 3.80503303e+00 2 -2.20568179e+00 -9.05625729e-01 -2.40853558e+00 | -2.20568179e+00 -9.05625729e-01 -2.40853558e+00 3 2.94386055e+00 -9.56702889e-01 -3.37630750e+00 | 2.94386055e+00 -9.56702889e-01 -3.37630750e+00 4 1.10992240e+00 -1.28970790e+00 1.97981005e+00 | 1.10992240e+00 -1.28970790e+00 1.97981005e+00 5 -1.84810116e+00 3.15203652e+00 3.80503303e+00 | -1.84810116e+00 3.15203652e+00 3.80503303e+00 6 -2.20568179e+00 -9.05625729e-01 -2.40853558e+00 | -2.20568179e+00 -9.05625729e-01 -2.40853558e+00 7 2.94386055e+00 -9.56702889e-01 -3.37630750e+00 | 2.94386055e+00 -9.56702889e-01 -3.37630750e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = -13.0728811906 2^p V(r_1,...,r_N) = -13.0728811906 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 1.36379664e+00 1.24448442e+00 3.26934990e+00 | 1.36379664e+00 1.24448442e+00 3.26934990e+00 1 -2.11006246e+00 -1.31903513e+00 3.18315646e+00 | -2.11006246e+00 -1.31903513e+00 3.18315646e+00 2 -1.78820932e+00 2.41110083e+00 -3.17482006e+00 | -1.78820932e+00 2.41110083e+00 -3.17482006e+00 3 2.53447514e+00 -2.33655013e+00 -3.27768630e+00 | 2.53447514e+00 -2.33655013e+00 -3.27768630e+00 4 1.36379664e+00 1.24448442e+00 3.26934990e+00 | 1.36379664e+00 1.24448442e+00 3.26934990e+00 5 -2.11006246e+00 -1.31903513e+00 3.18315646e+00 | -2.11006246e+00 -1.31903513e+00 3.18315646e+00 6 -1.78820932e+00 2.41110083e+00 -3.17482006e+00 | -1.78820932e+00 2.41110083e+00 -3.17482006e+00 7 2.53447514e+00 -2.33655013e+00 -3.27768630e+00 | 2.53447514e+00 -2.33655013e+00 -3.27768630e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TTT (Configuration in file "config-GaN-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)) = 3400.47654912 2^p V(r_1,...,r_N) = 3400.47654912 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 -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 | -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 1 4.27550319e+02 1.97807556e+02 -2.02765459e+02 | 4.27550319e+02 1.97807556e+02 -2.02765459e+02 2 4.81892297e+02 -4.77460608e+02 3.88990640e+02 | 4.81892297e+02 -4.77460608e+02 3.88990640e+02 3 -4.66700584e+02 4.53921987e+02 4.22330385e+01 | -4.66700584e+02 4.53921987e+02 4.22330385e+01 4 -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 | -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 5 4.27550319e+02 1.97807556e+02 -2.02765459e+02 | 4.27550319e+02 1.97807556e+02 -2.02765459e+02 6 4.81892297e+02 -4.77460608e+02 3.88990640e+02 | 4.81892297e+02 -4.77460608e+02 3.88990640e+02 7 -4.66700584e+02 4.53921987e+02 4.22330385e+01 | -4.66700584e+02 4.53921987e+02 4.22330385e+01 8 -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 | -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 9 4.27550319e+02 1.97807556e+02 -2.02765459e+02 | 4.27550319e+02 1.97807556e+02 -2.02765459e+02 10 4.81892297e+02 -4.77460608e+02 3.88990640e+02 | 4.81892297e+02 -4.77460608e+02 3.88990640e+02 11 -4.66700584e+02 4.53921987e+02 4.22330385e+01 | -4.66700584e+02 4.53921987e+02 4.22330385e+01 12 -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 | -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 13 4.27550319e+02 1.97807556e+02 -2.02765459e+02 | 4.27550319e+02 1.97807556e+02 -2.02765459e+02 14 4.81892297e+02 -4.77460608e+02 3.88990640e+02 | 4.81892297e+02 -4.77460608e+02 3.88990640e+02 15 -4.66700584e+02 4.53921987e+02 4.22330385e+01 | -4.66700584e+02 4.53921987e+02 4.22330385e+01 16 -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 | -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 17 4.27550319e+02 1.97807556e+02 -2.02765459e+02 | 4.27550319e+02 1.97807556e+02 -2.02765459e+02 18 4.81892297e+02 -4.77460608e+02 3.88990640e+02 | 4.81892297e+02 -4.77460608e+02 3.88990640e+02 19 -4.66700584e+02 4.53921987e+02 4.22330385e+01 | -4.66700584e+02 4.53921987e+02 4.22330385e+01 20 -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 | -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 21 4.27550319e+02 1.97807556e+02 -2.02765459e+02 | 4.27550319e+02 1.97807556e+02 -2.02765459e+02 22 4.81892297e+02 -4.77460608e+02 3.88990640e+02 | 4.81892297e+02 -4.77460608e+02 3.88990640e+02 23 -4.66700584e+02 4.53921987e+02 4.22330385e+01 | -4.66700584e+02 4.53921987e+02 4.22330385e+01 24 -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 | -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 25 4.27550319e+02 1.97807556e+02 -2.02765459e+02 | 4.27550319e+02 1.97807556e+02 -2.02765459e+02 26 4.81892297e+02 -4.77460608e+02 3.88990640e+02 | 4.81892297e+02 -4.77460608e+02 3.88990640e+02 27 -4.66700584e+02 4.53921987e+02 4.22330385e+01 | -4.66700584e+02 4.53921987e+02 4.22330385e+01 28 -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 | -4.42742033e+02 -1.74268936e+02 -2.28458220e+02 29 4.27550319e+02 1.97807556e+02 -2.02765459e+02 | 4.27550319e+02 1.97807556e+02 -2.02765459e+02 30 4.81892297e+02 -4.77460608e+02 3.88990640e+02 | 4.81892297e+02 -4.77460608e+02 3.88990640e+02 31 -4.66700584e+02 4.53921987e+02 4.22330385e+01 | -4.66700584e+02 4.53921987e+02 4.22330385e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TTF (Configuration in file "config-GaN-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)) = 179.755024191 2^p V(r_1,...,r_N) = 179.755024191 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 1.18482771e+01 2.37663776e+01 -4.32125505e+01 | 1.18482771e+01 2.37663776e+01 -4.32125505e+01 1 2.93995179e+01 -7.67525932e+00 -4.99232191e+01 | 2.93995179e+01 -7.67525932e+00 -4.99232191e+01 2 -1.59483616e+01 1.18316209e+01 3.59027934e+01 | -1.59483616e+01 1.18316209e+01 3.59027934e+01 3 -2.52994334e+01 -2.79227391e+01 5.72329762e+01 | -2.52994334e+01 -2.79227391e+01 5.72329762e+01 4 1.18482771e+01 2.37663776e+01 -4.32125505e+01 | 1.18482771e+01 2.37663776e+01 -4.32125505e+01 5 2.93995179e+01 -7.67525932e+00 -4.99232191e+01 | 2.93995179e+01 -7.67525932e+00 -4.99232191e+01 6 -1.59483616e+01 1.18316209e+01 3.59027934e+01 | -1.59483616e+01 1.18316209e+01 3.59027934e+01 7 -2.52994334e+01 -2.79227391e+01 5.72329762e+01 | -2.52994334e+01 -2.79227391e+01 5.72329762e+01 8 1.18482771e+01 2.37663776e+01 -4.32125505e+01 | 1.18482771e+01 2.37663776e+01 -4.32125505e+01 9 2.93995179e+01 -7.67525932e+00 -4.99232191e+01 | 2.93995179e+01 -7.67525932e+00 -4.99232191e+01 10 -1.59483616e+01 1.18316209e+01 3.59027934e+01 | -1.59483616e+01 1.18316209e+01 3.59027934e+01 11 -2.52994334e+01 -2.79227391e+01 5.72329762e+01 | -2.52994334e+01 -2.79227391e+01 5.72329762e+01 12 1.18482771e+01 2.37663776e+01 -4.32125505e+01 | 1.18482771e+01 2.37663776e+01 -4.32125505e+01 13 2.93995179e+01 -7.67525932e+00 -4.99232191e+01 | 2.93995179e+01 -7.67525932e+00 -4.99232191e+01 14 -1.59483616e+01 1.18316209e+01 3.59027934e+01 | -1.59483616e+01 1.18316209e+01 3.59027934e+01 15 -2.52994334e+01 -2.79227391e+01 5.72329762e+01 | -2.52994334e+01 -2.79227391e+01 5.72329762e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TFT (Configuration in file "config-GaN-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)) = 204.179834198 2^p V(r_1,...,r_N) = 204.179834198 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 2.66702202e+01 -3.49085883e+01 5.10781537e+01 | 2.66702202e+01 -3.49085883e+01 5.10781537e+01 1 2.71450315e+01 2.72526270e+01 3.03940066e+01 | 2.71450315e+01 2.72526270e+01 3.03940066e+01 2 -2.19339005e+01 -2.38856333e+01 -2.94939336e+01 | -2.19339005e+01 -2.38856333e+01 -2.94939336e+01 3 -3.18813512e+01 3.15415947e+01 -5.19782267e+01 | -3.18813512e+01 3.15415947e+01 -5.19782267e+01 4 2.66702202e+01 -3.49085883e+01 5.10781537e+01 | 2.66702202e+01 -3.49085883e+01 5.10781537e+01 5 2.71450315e+01 2.72526270e+01 3.03940066e+01 | 2.71450315e+01 2.72526270e+01 3.03940066e+01 6 -2.19339005e+01 -2.38856333e+01 -2.94939336e+01 | -2.19339005e+01 -2.38856333e+01 -2.94939336e+01 7 -3.18813512e+01 3.15415947e+01 -5.19782267e+01 | -3.18813512e+01 3.15415947e+01 -5.19782267e+01 8 2.66702202e+01 -3.49085883e+01 5.10781537e+01 | 2.66702202e+01 -3.49085883e+01 5.10781537e+01 9 2.71450315e+01 2.72526270e+01 3.03940066e+01 | 2.71450315e+01 2.72526270e+01 3.03940066e+01 10 -2.19339005e+01 -2.38856333e+01 -2.94939336e+01 | -2.19339005e+01 -2.38856333e+01 -2.94939336e+01 11 -3.18813512e+01 3.15415947e+01 -5.19782267e+01 | -3.18813512e+01 3.15415947e+01 -5.19782267e+01 12 2.66702202e+01 -3.49085883e+01 5.10781537e+01 | 2.66702202e+01 -3.49085883e+01 5.10781537e+01 13 2.71450315e+01 2.72526270e+01 3.03940066e+01 | 2.71450315e+01 2.72526270e+01 3.03940066e+01 14 -2.19339005e+01 -2.38856333e+01 -2.94939336e+01 | -2.19339005e+01 -2.38856333e+01 -2.94939336e+01 15 -3.18813512e+01 3.15415947e+01 -5.19782267e+01 | -3.18813512e+01 3.15415947e+01 -5.19782267e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TFF (Configuration in file "config-GaN-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)) = 16.4205157126 2^p V(r_1,...,r_N) = 16.4205157126 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 2.38882919e+00 -2.17288412e+00 -1.98684844e+01 | 2.38882919e+00 -2.17288412e+00 -1.98684844e+01 1 5.51346567e+00 -2.99387988e+00 -2.23974531e+01 | 5.51346567e+00 -2.99387988e+00 -2.23974531e+01 2 3.96900887e+00 -9.61019595e+00 1.78175408e+01 | 3.96900887e+00 -9.61019595e+00 1.78175408e+01 3 -1.18713037e+01 1.47769599e+01 2.44483967e+01 | -1.18713037e+01 1.47769599e+01 2.44483967e+01 4 2.38882919e+00 -2.17288412e+00 -1.98684844e+01 | 2.38882919e+00 -2.17288412e+00 -1.98684844e+01 5 5.51346567e+00 -2.99387988e+00 -2.23974531e+01 | 5.51346567e+00 -2.99387988e+00 -2.23974531e+01 6 3.96900887e+00 -9.61019595e+00 1.78175408e+01 | 3.96900887e+00 -9.61019595e+00 1.78175408e+01 7 -1.18713037e+01 1.47769599e+01 2.44483967e+01 | -1.18713037e+01 1.47769599e+01 2.44483967e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FTT (Configuration in file "config-GaN-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)) = 92.4808719773 2^p V(r_1,...,r_N) = 92.4808719773 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 -3.19064378e+01 -5.98078918e+00 1.34094720e+01 | -3.19064378e+01 -5.98078918e+00 1.34094720e+01 1 2.16990957e+01 1.58280990e+01 6.55439657e+00 | 2.16990957e+01 1.58280990e+01 6.55439657e+00 2 3.67961047e+01 -2.20116403e+01 -1.82541076e+01 | 3.67961047e+01 -2.20116403e+01 -1.82541076e+01 3 -2.65887626e+01 1.21643304e+01 -1.70976094e+00 | -2.65887626e+01 1.21643304e+01 -1.70976094e+00 4 -3.19064378e+01 -5.98078918e+00 1.34094720e+01 | -3.19064378e+01 -5.98078918e+00 1.34094720e+01 5 2.16990957e+01 1.58280990e+01 6.55439657e+00 | 2.16990957e+01 1.58280990e+01 6.55439657e+00 6 3.67961047e+01 -2.20116403e+01 -1.82541076e+01 | 3.67961047e+01 -2.20116403e+01 -1.82541076e+01 7 -2.65887626e+01 1.21643304e+01 -1.70976094e+00 | -2.65887626e+01 1.21643304e+01 -1.70976094e+00 8 -3.19064378e+01 -5.98078918e+00 1.34094720e+01 | -3.19064378e+01 -5.98078918e+00 1.34094720e+01 9 2.16990957e+01 1.58280990e+01 6.55439657e+00 | 2.16990957e+01 1.58280990e+01 6.55439657e+00 10 3.67961047e+01 -2.20116403e+01 -1.82541076e+01 | 3.67961047e+01 -2.20116403e+01 -1.82541076e+01 11 -2.65887626e+01 1.21643304e+01 -1.70976094e+00 | -2.65887626e+01 1.21643304e+01 -1.70976094e+00 12 -3.19064378e+01 -5.98078918e+00 1.34094720e+01 | -3.19064378e+01 -5.98078918e+00 1.34094720e+01 13 2.16990957e+01 1.58280990e+01 6.55439657e+00 | 2.16990957e+01 1.58280990e+01 6.55439657e+00 14 3.67961047e+01 -2.20116403e+01 -1.82541076e+01 | 3.67961047e+01 -2.20116403e+01 -1.82541076e+01 15 -2.65887626e+01 1.21643304e+01 -1.70976094e+00 | -2.65887626e+01 1.21643304e+01 -1.70976094e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FTF (Configuration in file "config-GaN-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)) = 27.0646377023 2^p V(r_1,...,r_N) = 27.0646377023 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 -2.05117074e+01 -5.65045402e+00 -1.24733394e+01 | -2.05117074e+01 -5.65045402e+00 -1.24733394e+01 1 2.35891301e+01 2.56237559e+01 -3.14228820e+01 | 2.35891301e+01 2.56237559e+01 -3.14228820e+01 2 1.03918041e+01 -2.35661585e+01 3.08744261e+01 | 1.03918041e+01 -2.35661585e+01 3.08744261e+01 3 -1.34692268e+01 3.59285661e+00 1.30217952e+01 | -1.34692268e+01 3.59285661e+00 1.30217952e+01 4 -2.05117074e+01 -5.65045402e+00 -1.24733394e+01 | -2.05117074e+01 -5.65045402e+00 -1.24733394e+01 5 2.35891301e+01 2.56237559e+01 -3.14228820e+01 | 2.35891301e+01 2.56237559e+01 -3.14228820e+01 6 1.03918041e+01 -2.35661585e+01 3.08744261e+01 | 1.03918041e+01 -2.35661585e+01 3.08744261e+01 7 -1.34692268e+01 3.59285661e+00 1.30217952e+01 | -1.34692268e+01 3.59285661e+00 1.30217952e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FFT (Configuration in file "config-GaN-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)) = 41.4884373652 2^p V(r_1,...,r_N) = 41.4884373652 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 -1.70846061e+01 -2.93581854e+01 2.73430804e+01 | -1.70846061e+01 -2.93581854e+01 2.73430804e+01 1 1.82915045e+01 1.35319683e+01 6.28862484e+00 | 1.82915045e+01 1.35319683e+01 6.28862484e+00 2 3.15463821e+01 -2.97974882e+01 -8.15833213e+00 | 3.15463821e+01 -2.97974882e+01 -8.15833213e+00 3 -3.27532804e+01 4.56237052e+01 -2.54733731e+01 | -3.27532804e+01 4.56237052e+01 -2.54733731e+01 4 -1.70846061e+01 -2.93581854e+01 2.73430804e+01 | -1.70846061e+01 -2.93581854e+01 2.73430804e+01 5 1.82915045e+01 1.35319683e+01 6.28862484e+00 | 1.82915045e+01 1.35319683e+01 6.28862484e+00 6 3.15463821e+01 -2.97974882e+01 -8.15833213e+00 | 3.15463821e+01 -2.97974882e+01 -8.15833213e+00 7 -3.27532804e+01 4.56237052e+01 -2.54733731e+01 | -3.27532804e+01 4.56237052e+01 -2.54733731e+01 ------------------------------------------------------------------------------------------------------------------------ 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.