!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 Supported species : Al Cu 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)) = 162.2461137356885 2^p V(r_1,...,r_N) = 162.24611373568976 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 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 | 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 1 -3.54705514e+00 1.45059604e+00 1.75212125e+00 | -3.54705514e+00 1.45059604e+00 1.75212125e+00 2 -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 | -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 3 4.53266883e+00 -4.51266755e-01 8.23652649e-01 | 4.53266883e+00 -4.51266755e-01 8.23652649e-01 4 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 | 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 5 -3.54705514e+00 1.45059604e+00 1.75212125e+00 | -3.54705514e+00 1.45059604e+00 1.75212125e+00 6 -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 | -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 7 4.53266883e+00 -4.51266755e-01 8.23652649e-01 | 4.53266883e+00 -4.51266755e-01 8.23652649e-01 8 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 | 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 9 -3.54705514e+00 1.45059604e+00 1.75212125e+00 | -3.54705514e+00 1.45059604e+00 1.75212125e+00 10 -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 | -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 11 4.53266883e+00 -4.51266755e-01 8.23652649e-01 | 4.53266883e+00 -4.51266755e-01 8.23652649e-01 12 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 | 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 13 -3.54705514e+00 1.45059604e+00 1.75212125e+00 | -3.54705514e+00 1.45059604e+00 1.75212125e+00 14 -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 | -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 15 4.53266883e+00 -4.51266755e-01 8.23652649e-01 | 4.53266883e+00 -4.51266755e-01 8.23652649e-01 16 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 | 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 17 -3.54705514e+00 1.45059604e+00 1.75212125e+00 | -3.54705514e+00 1.45059604e+00 1.75212125e+00 18 -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 | -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 19 4.53266883e+00 -4.51266755e-01 8.23652649e-01 | 4.53266883e+00 -4.51266755e-01 8.23652649e-01 20 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 | 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 21 -3.54705514e+00 1.45059604e+00 1.75212125e+00 | -3.54705514e+00 1.45059604e+00 1.75212125e+00 22 -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 | -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 23 4.53266883e+00 -4.51266755e-01 8.23652649e-01 | 4.53266883e+00 -4.51266755e-01 8.23652649e-01 24 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 | 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 25 -3.54705514e+00 1.45059604e+00 1.75212125e+00 | -3.54705514e+00 1.45059604e+00 1.75212125e+00 26 -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 | -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 27 4.53266883e+00 -4.51266755e-01 8.23652649e-01 | 4.53266883e+00 -4.51266755e-01 8.23652649e-01 28 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 | 1.56711543e+00 -7.53611814e-01 -1.08427242e+00 29 -3.54705514e+00 1.45059604e+00 1.75212125e+00 | -3.54705514e+00 1.45059604e+00 1.75212125e+00 30 -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 | -2.55272911e+00 -2.45717473e-01 -1.49150148e+00 31 4.53266883e+00 -4.51266755e-01 8.23652649e-01 | 4.53266883e+00 -4.51266755e-01 8.23652649e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.880972523747616 2^p V(r_1,...,r_N) = 40.88097252374759 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 -4.15735766e+00 -2.15951788e+00 -1.34570476e+01 | -4.15735766e+00 -2.15951788e+00 -1.34570476e+01 1 4.70622897e+00 2.82479176e+00 -1.13659568e+01 | 4.70622897e+00 2.82479176e+00 -1.13659568e+01 2 2.20279056e+00 -4.77554757e+00 1.23827226e+01 | 2.20279056e+00 -4.77554757e+00 1.23827226e+01 3 -2.75166188e+00 4.11027369e+00 1.24402819e+01 | -2.75166188e+00 4.11027369e+00 1.24402819e+01 4 -4.15735766e+00 -2.15951788e+00 -1.34570476e+01 | -4.15735766e+00 -2.15951788e+00 -1.34570476e+01 5 4.70622897e+00 2.82479176e+00 -1.13659568e+01 | 4.70622897e+00 2.82479176e+00 -1.13659568e+01 6 2.20279056e+00 -4.77554757e+00 1.23827226e+01 | 2.20279056e+00 -4.77554757e+00 1.23827226e+01 7 -2.75166188e+00 4.11027369e+00 1.24402819e+01 | -2.75166188e+00 4.11027369e+00 1.24402819e+01 8 -4.15735766e+00 -2.15951788e+00 -1.34570476e+01 | -4.15735766e+00 -2.15951788e+00 -1.34570476e+01 9 4.70622897e+00 2.82479176e+00 -1.13659568e+01 | 4.70622897e+00 2.82479176e+00 -1.13659568e+01 10 2.20279056e+00 -4.77554757e+00 1.23827226e+01 | 2.20279056e+00 -4.77554757e+00 1.23827226e+01 11 -2.75166188e+00 4.11027369e+00 1.24402819e+01 | -2.75166188e+00 4.11027369e+00 1.24402819e+01 12 -4.15735766e+00 -2.15951788e+00 -1.34570476e+01 | -4.15735766e+00 -2.15951788e+00 -1.34570476e+01 13 4.70622897e+00 2.82479176e+00 -1.13659568e+01 | 4.70622897e+00 2.82479176e+00 -1.13659568e+01 14 2.20279056e+00 -4.77554757e+00 1.23827226e+01 | 2.20279056e+00 -4.77554757e+00 1.23827226e+01 15 -2.75166188e+00 4.11027369e+00 1.24402819e+01 | -2.75166188e+00 4.11027369e+00 1.24402819e+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)) = 70.26155783060966 2^p V(r_1,...,r_N) = 70.26155783060969 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 6.03722772e+00 -1.41755089e+01 -1.49291927e+00 | 6.03722772e+00 -1.41755089e+01 -1.49291927e+00 1 -6.80323996e+00 1.69246225e+01 -1.97657439e+00 | -6.80323996e+00 1.69246225e+01 -1.97657439e+00 2 -5.07244157e+00 -1.55012626e+01 3.61663336e+00 | -5.07244157e+00 -1.55012626e+01 3.61663336e+00 3 5.83845381e+00 1.27521490e+01 -1.47139710e-01 | 5.83845381e+00 1.27521490e+01 -1.47139710e-01 4 6.03722772e+00 -1.41755089e+01 -1.49291927e+00 | 6.03722772e+00 -1.41755089e+01 -1.49291927e+00 5 -6.80323996e+00 1.69246225e+01 -1.97657439e+00 | -6.80323996e+00 1.69246225e+01 -1.97657439e+00 6 -5.07244157e+00 -1.55012626e+01 3.61663336e+00 | -5.07244157e+00 -1.55012626e+01 3.61663336e+00 7 5.83845381e+00 1.27521490e+01 -1.47139710e-01 | 5.83845381e+00 1.27521490e+01 -1.47139710e-01 8 6.03722772e+00 -1.41755089e+01 -1.49291927e+00 | 6.03722772e+00 -1.41755089e+01 -1.49291927e+00 9 -6.80323996e+00 1.69246225e+01 -1.97657439e+00 | -6.80323996e+00 1.69246225e+01 -1.97657439e+00 10 -5.07244157e+00 -1.55012626e+01 3.61663336e+00 | -5.07244157e+00 -1.55012626e+01 3.61663336e+00 11 5.83845381e+00 1.27521490e+01 -1.47139710e-01 | 5.83845381e+00 1.27521490e+01 -1.47139710e-01 12 6.03722772e+00 -1.41755089e+01 -1.49291927e+00 | 6.03722772e+00 -1.41755089e+01 -1.49291927e+00 13 -6.80323996e+00 1.69246225e+01 -1.97657439e+00 | -6.80323996e+00 1.69246225e+01 -1.97657439e+00 14 -5.07244157e+00 -1.55012626e+01 3.61663336e+00 | -5.07244157e+00 -1.55012626e+01 3.61663336e+00 15 5.83845381e+00 1.27521490e+01 -1.47139710e-01 | 5.83845381e+00 1.27521490e+01 -1.47139710e-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)) = 27.06222362937799 2^p V(r_1,...,r_N) = 27.062223629378003 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 -5.97705239e+00 -1.27108168e+01 -1.18912837e+01 | -5.97705239e+00 -1.27108168e+01 -1.18912837e+01 1 5.19307397e+00 1.38046920e+01 -1.13790379e+01 | 5.19307397e+00 1.38046920e+01 -1.13790379e+01 2 4.61950399e+00 -1.06739035e+01 1.32083189e+01 | 4.61950399e+00 -1.06739035e+01 1.32083189e+01 3 -3.83552558e+00 9.58002830e+00 1.00620027e+01 | -3.83552558e+00 9.58002830e+00 1.00620027e+01 4 -5.97705239e+00 -1.27108168e+01 -1.18912837e+01 | -5.97705239e+00 -1.27108168e+01 -1.18912837e+01 5 5.19307397e+00 1.38046920e+01 -1.13790379e+01 | 5.19307397e+00 1.38046920e+01 -1.13790379e+01 6 4.61950399e+00 -1.06739035e+01 1.32083189e+01 | 4.61950399e+00 -1.06739035e+01 1.32083189e+01 7 -3.83552558e+00 9.58002830e+00 1.00620027e+01 | -3.83552558e+00 9.58002830e+00 1.00620027e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82.47969889195551 2^p V(r_1,...,r_N) = 82.47969889195556 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 -1.31581654e+01 -3.05094945e+00 -4.83960534e+00 | -1.31581654e+01 -3.05094945e+00 -4.83960534e+00 1 1.16888528e+01 1.06418087e+00 -5.92162839e+00 | 1.16888528e+01 1.06418087e+00 -5.92162839e+00 2 1.71207246e+01 -3.08577812e+00 6.74445134e+00 | 1.71207246e+01 -3.08577812e+00 6.74445134e+00 3 -1.56514120e+01 5.07254670e+00 4.01678239e+00 | -1.56514120e+01 5.07254670e+00 4.01678239e+00 4 -1.31581654e+01 -3.05094945e+00 -4.83960534e+00 | -1.31581654e+01 -3.05094945e+00 -4.83960534e+00 5 1.16888528e+01 1.06418087e+00 -5.92162839e+00 | 1.16888528e+01 1.06418087e+00 -5.92162839e+00 6 1.71207246e+01 -3.08577812e+00 6.74445134e+00 | 1.71207246e+01 -3.08577812e+00 6.74445134e+00 7 -1.56514120e+01 5.07254670e+00 4.01678239e+00 | -1.56514120e+01 5.07254670e+00 4.01678239e+00 8 -1.31581654e+01 -3.05094945e+00 -4.83960534e+00 | -1.31581654e+01 -3.05094945e+00 -4.83960534e+00 9 1.16888528e+01 1.06418087e+00 -5.92162839e+00 | 1.16888528e+01 1.06418087e+00 -5.92162839e+00 10 1.71207246e+01 -3.08577812e+00 6.74445134e+00 | 1.71207246e+01 -3.08577812e+00 6.74445134e+00 11 -1.56514120e+01 5.07254670e+00 4.01678239e+00 | -1.56514120e+01 5.07254670e+00 4.01678239e+00 12 -1.31581654e+01 -3.05094945e+00 -4.83960534e+00 | -1.31581654e+01 -3.05094945e+00 -4.83960534e+00 13 1.16888528e+01 1.06418087e+00 -5.92162839e+00 | 1.16888528e+01 1.06418087e+00 -5.92162839e+00 14 1.71207246e+01 -3.08577812e+00 6.74445134e+00 | 1.71207246e+01 -3.08577812e+00 6.74445134e+00 15 -1.56514120e+01 5.07254670e+00 4.01678239e+00 | -1.56514120e+01 5.07254670e+00 4.01678239e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 35.79218754549772 2^p V(r_1,...,r_N) = 35.79218754549774 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 -1.27013810e+01 3.16002282e+00 -1.10145038e+01 | -1.27013810e+01 3.16002282e+00 -1.10145038e+01 1 1.32104533e+01 -4.36980926e+00 -1.34414591e+01 | 1.32104533e+01 -4.36980926e+00 -1.34414591e+01 2 1.12019178e+01 3.81348019e+00 1.34246294e+01 | 1.12019178e+01 3.81348019e+00 1.34246294e+01 3 -1.17109901e+01 -2.60369374e+00 1.10313335e+01 | -1.17109901e+01 -2.60369374e+00 1.10313335e+01 4 -1.27013810e+01 3.16002282e+00 -1.10145038e+01 | -1.27013810e+01 3.16002282e+00 -1.10145038e+01 5 1.32104533e+01 -4.36980926e+00 -1.34414591e+01 | 1.32104533e+01 -4.36980926e+00 -1.34414591e+01 6 1.12019178e+01 3.81348019e+00 1.34246294e+01 | 1.12019178e+01 3.81348019e+00 1.34246294e+01 7 -1.17109901e+01 -2.60369374e+00 1.10313335e+01 | -1.17109901e+01 -2.60369374e+00 1.10313335e+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)) = 31.695246546110766 2^p V(r_1,...,r_N) = 31.695246546110777 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 -1.49621587e+01 -1.25439458e+01 4.33069823e-02 | -1.49621587e+01 -1.25439458e+01 4.33069823e-02 1 1.56714346e+01 1.38957889e+01 1.93771133e-01 | 1.56714346e+01 1.38957889e+01 1.93771133e-01 2 1.29522701e+01 -1.39921020e+01 5.27618489e-01 | 1.29522701e+01 -1.39921020e+01 5.27618489e-01 3 -1.36615459e+01 1.26402588e+01 -7.64696604e-01 | -1.36615459e+01 1.26402588e+01 -7.64696604e-01 4 -1.49621587e+01 -1.25439458e+01 4.33069823e-02 | -1.49621587e+01 -1.25439458e+01 4.33069823e-02 5 1.56714346e+01 1.38957889e+01 1.93771133e-01 | 1.56714346e+01 1.38957889e+01 1.93771133e-01 6 1.29522701e+01 -1.39921020e+01 5.27618489e-01 | 1.29522701e+01 -1.39921020e+01 5.27618489e-01 7 -1.36615459e+01 1.26402588e+01 -7.64696604e-01 | -1.36615459e+01 1.26402588e+01 -7.64696604e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23.446947459126246 2^p V(r_1,...,r_N) = 23.44694745912631 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 -1.01641296e+01 1.02412645e+01 -9.81443763e+00 | -1.01641296e+01 1.02412645e+01 -9.81443763e+00 1 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 | 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 2 8.75119864e+00 6.95746315e+00 9.08435176e+00 | 8.75119864e+00 6.95746315e+00 9.08435176e+00 3 -5.87569522e+00 -5.06285245e+00 4.75148358e+00 | -5.87569522e+00 -5.06285245e+00 4.75148358e+00 4 -1.01641296e+01 1.02412645e+01 -9.81443763e+00 | -1.01641296e+01 1.02412645e+01 -9.81443763e+00 5 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 | 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 6 8.75119864e+00 6.95746315e+00 9.08435176e+00 | 8.75119864e+00 6.95746315e+00 9.08435176e+00 7 -5.87569522e+00 -5.06285245e+00 4.75148358e+00 | -5.87569522e+00 -5.06285245e+00 4.75148358e+00 8 -1.01641296e+01 1.02412645e+01 -9.81443763e+00 | -1.01641296e+01 1.02412645e+01 -9.81443763e+00 9 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 | 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 10 8.75119864e+00 6.95746315e+00 9.08435176e+00 | 8.75119864e+00 6.95746315e+00 9.08435176e+00 11 -5.87569522e+00 -5.06285245e+00 4.75148358e+00 | -5.87569522e+00 -5.06285245e+00 4.75148358e+00 12 -1.01641296e+01 1.02412645e+01 -9.81443763e+00 | -1.01641296e+01 1.02412645e+01 -9.81443763e+00 13 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 | 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 14 8.75119864e+00 6.95746315e+00 9.08435176e+00 | 8.75119864e+00 6.95746315e+00 9.08435176e+00 15 -5.87569522e+00 -5.06285245e+00 4.75148358e+00 | -5.87569522e+00 -5.06285245e+00 4.75148358e+00 16 -1.01641296e+01 1.02412645e+01 -9.81443763e+00 | -1.01641296e+01 1.02412645e+01 -9.81443763e+00 17 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 | 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 18 8.75119864e+00 6.95746315e+00 9.08435176e+00 | 8.75119864e+00 6.95746315e+00 9.08435176e+00 19 -5.87569522e+00 -5.06285245e+00 4.75148358e+00 | -5.87569522e+00 -5.06285245e+00 4.75148358e+00 20 -1.01641296e+01 1.02412645e+01 -9.81443763e+00 | -1.01641296e+01 1.02412645e+01 -9.81443763e+00 21 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 | 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 22 8.75119864e+00 6.95746315e+00 9.08435176e+00 | 8.75119864e+00 6.95746315e+00 9.08435176e+00 23 -5.87569522e+00 -5.06285245e+00 4.75148358e+00 | -5.87569522e+00 -5.06285245e+00 4.75148358e+00 24 -1.01641296e+01 1.02412645e+01 -9.81443763e+00 | -1.01641296e+01 1.02412645e+01 -9.81443763e+00 25 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 | 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 26 8.75119864e+00 6.95746315e+00 9.08435176e+00 | 8.75119864e+00 6.95746315e+00 9.08435176e+00 27 -5.87569522e+00 -5.06285245e+00 4.75148358e+00 | -5.87569522e+00 -5.06285245e+00 4.75148358e+00 28 -1.01641296e+01 1.02412645e+01 -9.81443763e+00 | -1.01641296e+01 1.02412645e+01 -9.81443763e+00 29 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 | 7.28862614e+00 -1.21358752e+01 -4.02139770e+00 30 8.75119864e+00 6.95746315e+00 9.08435176e+00 | 8.75119864e+00 6.95746315e+00 9.08435176e+00 31 -5.87569522e+00 -5.06285245e+00 4.75148358e+00 | -5.87569522e+00 -5.06285245e+00 4.75148358e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24.321462650215725 2^p V(r_1,...,r_N) = 24.321462650215675 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 8.55694492e+00 -7.65356552e+00 -1.82071274e+01 | 8.55694492e+00 -7.65356552e+00 -1.82071274e+01 1 -8.62091351e+00 1.00160539e+01 -1.79654974e+01 | -8.62091351e+00 1.00160539e+01 -1.79654974e+01 2 -5.25971777e+00 -3.38013335e+00 1.83945875e+01 | -5.25971777e+00 -3.38013335e+00 1.83945875e+01 3 5.32368636e+00 1.01764498e+00 1.77780373e+01 | 5.32368636e+00 1.01764498e+00 1.77780373e+01 4 8.55694492e+00 -7.65356552e+00 -1.82071274e+01 | 8.55694492e+00 -7.65356552e+00 -1.82071274e+01 5 -8.62091351e+00 1.00160539e+01 -1.79654974e+01 | -8.62091351e+00 1.00160539e+01 -1.79654974e+01 6 -5.25971777e+00 -3.38013335e+00 1.83945875e+01 | -5.25971777e+00 -3.38013335e+00 1.83945875e+01 7 5.32368636e+00 1.01764498e+00 1.77780373e+01 | 5.32368636e+00 1.01764498e+00 1.77780373e+01 8 8.55694492e+00 -7.65356552e+00 -1.82071274e+01 | 8.55694492e+00 -7.65356552e+00 -1.82071274e+01 9 -8.62091351e+00 1.00160539e+01 -1.79654974e+01 | -8.62091351e+00 1.00160539e+01 -1.79654974e+01 10 -5.25971777e+00 -3.38013335e+00 1.83945875e+01 | -5.25971777e+00 -3.38013335e+00 1.83945875e+01 11 5.32368636e+00 1.01764498e+00 1.77780373e+01 | 5.32368636e+00 1.01764498e+00 1.77780373e+01 12 8.55694492e+00 -7.65356552e+00 -1.82071274e+01 | 8.55694492e+00 -7.65356552e+00 -1.82071274e+01 13 -8.62091351e+00 1.00160539e+01 -1.79654974e+01 | -8.62091351e+00 1.00160539e+01 -1.79654974e+01 14 -5.25971777e+00 -3.38013335e+00 1.83945875e+01 | -5.25971777e+00 -3.38013335e+00 1.83945875e+01 15 5.32368636e+00 1.01764498e+00 1.77780373e+01 | 5.32368636e+00 1.01764498e+00 1.77780373e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.8942624566121573 2^p V(r_1,...,r_N) = 3.8942624566121324 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 4.08315093e+00 -1.41970007e+01 -9.12132700e+00 | 4.08315093e+00 -1.41970007e+01 -9.12132700e+00 1 -9.26105487e+00 1.35130374e+01 -7.95372482e+00 | -9.26105487e+00 1.35130374e+01 -7.95372482e+00 2 -2.07667606e+00 -1.14112054e+01 9.99422011e+00 | -2.07667606e+00 -1.14112054e+01 9.99422011e+00 3 7.25458000e+00 1.20951686e+01 7.08083171e+00 | 7.25458000e+00 1.20951686e+01 7.08083171e+00 4 4.08315093e+00 -1.41970007e+01 -9.12132700e+00 | 4.08315093e+00 -1.41970007e+01 -9.12132700e+00 5 -9.26105487e+00 1.35130374e+01 -7.95372482e+00 | -9.26105487e+00 1.35130374e+01 -7.95372482e+00 6 -2.07667606e+00 -1.14112054e+01 9.99422011e+00 | -2.07667606e+00 -1.14112054e+01 9.99422011e+00 7 7.25458000e+00 1.20951686e+01 7.08083171e+00 | 7.25458000e+00 1.20951686e+01 7.08083171e+00 8 4.08315093e+00 -1.41970007e+01 -9.12132700e+00 | 4.08315093e+00 -1.41970007e+01 -9.12132700e+00 9 -9.26105487e+00 1.35130374e+01 -7.95372482e+00 | -9.26105487e+00 1.35130374e+01 -7.95372482e+00 10 -2.07667606e+00 -1.14112054e+01 9.99422011e+00 | -2.07667606e+00 -1.14112054e+01 9.99422011e+00 11 7.25458000e+00 1.20951686e+01 7.08083171e+00 | 7.25458000e+00 1.20951686e+01 7.08083171e+00 12 4.08315093e+00 -1.41970007e+01 -9.12132700e+00 | 4.08315093e+00 -1.41970007e+01 -9.12132700e+00 13 -9.26105487e+00 1.35130374e+01 -7.95372482e+00 | -9.26105487e+00 1.35130374e+01 -7.95372482e+00 14 -2.07667606e+00 -1.14112054e+01 9.99422011e+00 | -2.07667606e+00 -1.14112054e+01 9.99422011e+00 15 7.25458000e+00 1.20951686e+01 7.08083171e+00 | 7.25458000e+00 1.20951686e+01 7.08083171e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.209843714773635 2^p V(r_1,...,r_N) = -11.209843714773633 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 3.81261339e+00 -7.17373682e+00 -7.06860081e+00 | 3.81261339e+00 -7.17373682e+00 -7.06860081e+00 1 -3.52633425e+00 6.34806981e+00 -3.70032594e+00 | -3.52633425e+00 6.34806981e+00 -3.70032594e+00 2 1.48782902e+00 -7.96949958e+00 4.53669070e+00 | 1.48782902e+00 -7.96949958e+00 4.53669070e+00 3 -1.77410816e+00 8.79516659e+00 6.23223604e+00 | -1.77410816e+00 8.79516659e+00 6.23223604e+00 4 3.81261339e+00 -7.17373682e+00 -7.06860081e+00 | 3.81261339e+00 -7.17373682e+00 -7.06860081e+00 5 -3.52633425e+00 6.34806981e+00 -3.70032594e+00 | -3.52633425e+00 6.34806981e+00 -3.70032594e+00 6 1.48782902e+00 -7.96949958e+00 4.53669070e+00 | 1.48782902e+00 -7.96949958e+00 4.53669070e+00 7 -1.77410816e+00 8.79516659e+00 6.23223604e+00 | -1.77410816e+00 8.79516659e+00 6.23223604e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.982453960026028 2^p V(r_1,...,r_N) = 30.98245396002602 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 -1.60262741e+01 -7.91222055e+00 9.33213303e+00 | -1.60262741e+01 -7.91222055e+00 9.33213303e+00 1 1.73220079e+01 6.32758795e+00 9.46594873e+00 | 1.73220079e+01 6.32758795e+00 9.46594873e+00 2 1.63180897e+01 -7.87127735e+00 -7.48283516e+00 | 1.63180897e+01 -7.87127735e+00 -7.48283516e+00 3 -1.76138234e+01 9.45590995e+00 -1.13152466e+01 | -1.76138234e+01 9.45590995e+00 -1.13152466e+01 4 -1.60262741e+01 -7.91222055e+00 9.33213303e+00 | -1.60262741e+01 -7.91222055e+00 9.33213303e+00 5 1.73220079e+01 6.32758795e+00 9.46594873e+00 | 1.73220079e+01 6.32758795e+00 9.46594873e+00 6 1.63180897e+01 -7.87127735e+00 -7.48283516e+00 | 1.63180897e+01 -7.87127735e+00 -7.48283516e+00 7 -1.76138234e+01 9.45590995e+00 -1.13152466e+01 | -1.76138234e+01 9.45590995e+00 -1.13152466e+01 8 -1.60262741e+01 -7.91222055e+00 9.33213303e+00 | -1.60262741e+01 -7.91222055e+00 9.33213303e+00 9 1.73220079e+01 6.32758795e+00 9.46594873e+00 | 1.73220079e+01 6.32758795e+00 9.46594873e+00 10 1.63180897e+01 -7.87127735e+00 -7.48283516e+00 | 1.63180897e+01 -7.87127735e+00 -7.48283516e+00 11 -1.76138234e+01 9.45590995e+00 -1.13152466e+01 | -1.76138234e+01 9.45590995e+00 -1.13152466e+01 12 -1.60262741e+01 -7.91222055e+00 9.33213303e+00 | -1.60262741e+01 -7.91222055e+00 9.33213303e+00 13 1.73220079e+01 6.32758795e+00 9.46594873e+00 | 1.73220079e+01 6.32758795e+00 9.46594873e+00 14 1.63180897e+01 -7.87127735e+00 -7.48283516e+00 | 1.63180897e+01 -7.87127735e+00 -7.48283516e+00 15 -1.76138234e+01 9.45590995e+00 -1.13152466e+01 | -1.76138234e+01 9.45590995e+00 -1.13152466e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.2846378402010385 2^p V(r_1,...,r_N) = 6.284637840201042 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 -1.32658857e+01 -5.47621540e+00 -1.07671465e+01 | -1.32658857e+01 -5.47621540e+00 -1.07671465e+01 1 9.06259797e+00 8.68151230e+00 -1.05600253e+01 | 9.06259797e+00 8.68151230e+00 -1.05600253e+01 2 1.37406089e+01 -1.01781378e+01 1.30872396e+01 | 1.37406089e+01 -1.01781378e+01 1.30872396e+01 3 -9.53732118e+00 6.97284089e+00 8.23993222e+00 | -9.53732118e+00 6.97284089e+00 8.23993222e+00 4 -1.32658857e+01 -5.47621540e+00 -1.07671465e+01 | -1.32658857e+01 -5.47621540e+00 -1.07671465e+01 5 9.06259797e+00 8.68151230e+00 -1.05600253e+01 | 9.06259797e+00 8.68151230e+00 -1.05600253e+01 6 1.37406089e+01 -1.01781378e+01 1.30872396e+01 | 1.37406089e+01 -1.01781378e+01 1.30872396e+01 7 -9.53732118e+00 6.97284089e+00 8.23993222e+00 | -9.53732118e+00 6.97284089e+00 8.23993222e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.2201120277591615 2^p V(r_1,...,r_N) = -6.220112027759155 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 -4.90869478e+00 -1.10857088e+01 -3.83854544e+00 | -4.90869478e+00 -1.10857088e+01 -3.83854544e+00 1 6.15639923e+00 8.35409093e+00 -5.23355619e+00 | 6.15639923e+00 8.35409093e+00 -5.23355619e+00 2 7.50555397e+00 -9.57877609e+00 3.12361129e+00 | 7.50555397e+00 -9.57877609e+00 3.12361129e+00 3 -8.75325842e+00 1.23103939e+01 5.94849034e+00 | -8.75325842e+00 1.23103939e+01 5.94849034e+00 4 -4.90869478e+00 -1.10857088e+01 -3.83854544e+00 | -4.90869478e+00 -1.10857088e+01 -3.83854544e+00 5 6.15639923e+00 8.35409093e+00 -5.23355619e+00 | 6.15639923e+00 8.35409093e+00 -5.23355619e+00 6 7.50555397e+00 -9.57877609e+00 3.12361129e+00 | 7.50555397e+00 -9.57877609e+00 3.12361129e+00 7 -8.75325842e+00 1.23103939e+01 5.94849034e+00 | -8.75325842e+00 1.23103939e+01 5.94849034e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TTT (Configuration in file "config-AlCu-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)) = 61.69157504943638 2^p V(r_1,...,r_N) = 61.69157504943633 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 5.24987452e+00 5.76093115e+00 -2.46230497e+00 | 5.24987452e+00 5.76093115e+00 -2.46230497e+00 1 -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 | -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 2 -6.64622820e+00 3.74938637e+00 5.28903898e+00 | -6.64622820e+00 3.74938637e+00 5.28903898e+00 3 5.73732977e+00 -6.06695062e+00 3.70523301e+00 | 5.73732977e+00 -6.06695062e+00 3.70523301e+00 4 5.24987452e+00 5.76093115e+00 -2.46230497e+00 | 5.24987452e+00 5.76093115e+00 -2.46230497e+00 5 -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 | -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 6 -6.64622820e+00 3.74938637e+00 5.28903898e+00 | -6.64622820e+00 3.74938637e+00 5.28903898e+00 7 5.73732977e+00 -6.06695062e+00 3.70523301e+00 | 5.73732977e+00 -6.06695062e+00 3.70523301e+00 8 5.24987452e+00 5.76093115e+00 -2.46230497e+00 | 5.24987452e+00 5.76093115e+00 -2.46230497e+00 9 -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 | -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 10 -6.64622820e+00 3.74938637e+00 5.28903898e+00 | -6.64622820e+00 3.74938637e+00 5.28903898e+00 11 5.73732977e+00 -6.06695062e+00 3.70523301e+00 | 5.73732977e+00 -6.06695062e+00 3.70523301e+00 12 5.24987452e+00 5.76093115e+00 -2.46230497e+00 | 5.24987452e+00 5.76093115e+00 -2.46230497e+00 13 -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 | -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 14 -6.64622820e+00 3.74938637e+00 5.28903898e+00 | -6.64622820e+00 3.74938637e+00 5.28903898e+00 15 5.73732977e+00 -6.06695062e+00 3.70523301e+00 | 5.73732977e+00 -6.06695062e+00 3.70523301e+00 16 5.24987452e+00 5.76093115e+00 -2.46230497e+00 | 5.24987452e+00 5.76093115e+00 -2.46230497e+00 17 -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 | -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 18 -6.64622820e+00 3.74938637e+00 5.28903898e+00 | -6.64622820e+00 3.74938637e+00 5.28903898e+00 19 5.73732977e+00 -6.06695062e+00 3.70523301e+00 | 5.73732977e+00 -6.06695062e+00 3.70523301e+00 20 5.24987452e+00 5.76093115e+00 -2.46230497e+00 | 5.24987452e+00 5.76093115e+00 -2.46230497e+00 21 -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 | -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 22 -6.64622820e+00 3.74938637e+00 5.28903898e+00 | -6.64622820e+00 3.74938637e+00 5.28903898e+00 23 5.73732977e+00 -6.06695062e+00 3.70523301e+00 | 5.73732977e+00 -6.06695062e+00 3.70523301e+00 24 5.24987452e+00 5.76093115e+00 -2.46230497e+00 | 5.24987452e+00 5.76093115e+00 -2.46230497e+00 25 -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 | -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 26 -6.64622820e+00 3.74938637e+00 5.28903898e+00 | -6.64622820e+00 3.74938637e+00 5.28903898e+00 27 5.73732977e+00 -6.06695062e+00 3.70523301e+00 | 5.73732977e+00 -6.06695062e+00 3.70523301e+00 28 5.24987452e+00 5.76093115e+00 -2.46230497e+00 | 5.24987452e+00 5.76093115e+00 -2.46230497e+00 29 -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 | -4.34097609e+00 -3.44336689e+00 -6.53196702e+00 30 -6.64622820e+00 3.74938637e+00 5.28903898e+00 | -6.64622820e+00 3.74938637e+00 5.28903898e+00 31 5.73732977e+00 -6.06695062e+00 3.70523301e+00 | 5.73732977e+00 -6.06695062e+00 3.70523301e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TTF (Configuration in file "config-AlCu-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)) = 38.77078983618594 2^p V(r_1,...,r_N) = 38.770789836185926 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 -2.17271356e+00 7.10373219e-01 -1.29301965e+01 | -2.17271356e+00 7.10373219e-01 -1.29301965e+01 1 2.99079919e+00 -2.63936776e+00 -1.61525607e+01 | 2.99079919e+00 -2.63936776e+00 -1.61525607e+01 2 1.18591289e+00 6.84115603e+00 1.49077761e+01 | 1.18591289e+00 6.84115603e+00 1.49077761e+01 3 -2.00399851e+00 -4.91216150e+00 1.41749811e+01 | -2.00399851e+00 -4.91216150e+00 1.41749811e+01 4 -2.17271356e+00 7.10373219e-01 -1.29301965e+01 | -2.17271356e+00 7.10373219e-01 -1.29301965e+01 5 2.99079919e+00 -2.63936776e+00 -1.61525607e+01 | 2.99079919e+00 -2.63936776e+00 -1.61525607e+01 6 1.18591289e+00 6.84115603e+00 1.49077761e+01 | 1.18591289e+00 6.84115603e+00 1.49077761e+01 7 -2.00399851e+00 -4.91216150e+00 1.41749811e+01 | -2.00399851e+00 -4.91216150e+00 1.41749811e+01 8 -2.17271356e+00 7.10373219e-01 -1.29301965e+01 | -2.17271356e+00 7.10373219e-01 -1.29301965e+01 9 2.99079919e+00 -2.63936776e+00 -1.61525607e+01 | 2.99079919e+00 -2.63936776e+00 -1.61525607e+01 10 1.18591289e+00 6.84115603e+00 1.49077761e+01 | 1.18591289e+00 6.84115603e+00 1.49077761e+01 11 -2.00399851e+00 -4.91216150e+00 1.41749811e+01 | -2.00399851e+00 -4.91216150e+00 1.41749811e+01 12 -2.17271356e+00 7.10373219e-01 -1.29301965e+01 | -2.17271356e+00 7.10373219e-01 -1.29301965e+01 13 2.99079919e+00 -2.63936776e+00 -1.61525607e+01 | 2.99079919e+00 -2.63936776e+00 -1.61525607e+01 14 1.18591289e+00 6.84115603e+00 1.49077761e+01 | 1.18591289e+00 6.84115603e+00 1.49077761e+01 15 -2.00399851e+00 -4.91216150e+00 1.41749811e+01 | -2.00399851e+00 -4.91216150e+00 1.41749811e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TFT (Configuration in file "config-AlCu-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)) = 19.89970241279399 2^p V(r_1,...,r_N) = 19.899702412794007 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 -4.14459452e+00 -9.95869325e+00 6.54652598e+00 | -4.14459452e+00 -9.95869325e+00 6.54652598e+00 1 4.89985371e+00 1.07221722e+01 6.20860797e+00 | 4.89985371e+00 1.07221722e+01 6.20860797e+00 2 2.91224208e+00 -1.21325020e+01 -7.27077283e+00 | 2.91224208e+00 -1.21325020e+01 -7.27077283e+00 3 -3.66750127e+00 1.13690231e+01 -5.48436113e+00 | -3.66750127e+00 1.13690231e+01 -5.48436113e+00 4 -4.14459452e+00 -9.95869325e+00 6.54652598e+00 | -4.14459452e+00 -9.95869325e+00 6.54652598e+00 5 4.89985371e+00 1.07221722e+01 6.20860797e+00 | 4.89985371e+00 1.07221722e+01 6.20860797e+00 6 2.91224208e+00 -1.21325020e+01 -7.27077283e+00 | 2.91224208e+00 -1.21325020e+01 -7.27077283e+00 7 -3.66750127e+00 1.13690231e+01 -5.48436113e+00 | -3.66750127e+00 1.13690231e+01 -5.48436113e+00 8 -4.14459452e+00 -9.95869325e+00 6.54652598e+00 | -4.14459452e+00 -9.95869325e+00 6.54652598e+00 9 4.89985371e+00 1.07221722e+01 6.20860797e+00 | 4.89985371e+00 1.07221722e+01 6.20860797e+00 10 2.91224208e+00 -1.21325020e+01 -7.27077283e+00 | 2.91224208e+00 -1.21325020e+01 -7.27077283e+00 11 -3.66750127e+00 1.13690231e+01 -5.48436113e+00 | -3.66750127e+00 1.13690231e+01 -5.48436113e+00 12 -4.14459452e+00 -9.95869325e+00 6.54652598e+00 | -4.14459452e+00 -9.95869325e+00 6.54652598e+00 13 4.89985371e+00 1.07221722e+01 6.20860797e+00 | 4.89985371e+00 1.07221722e+01 6.20860797e+00 14 2.91224208e+00 -1.21325020e+01 -7.27077283e+00 | 2.91224208e+00 -1.21325020e+01 -7.27077283e+00 15 -3.66750127e+00 1.13690231e+01 -5.48436113e+00 | -3.66750127e+00 1.13690231e+01 -5.48436113e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TFF (Configuration in file "config-AlCu-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)) = 3.0136695161191103 2^p V(r_1,...,r_N) = 3.0136695161191165 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 -3.94228110e+00 -6.44057008e+00 -8.07862355e+00 | -3.94228110e+00 -6.44057008e+00 -8.07862355e+00 1 3.20436119e+00 8.99387164e+00 -7.71394322e+00 | 3.20436119e+00 8.99387164e+00 -7.71394322e+00 2 4.03370243e+00 -1.15906613e+01 5.20100100e+00 | 4.03370243e+00 -1.15906613e+01 5.20100100e+00 3 -3.29578253e+00 9.03735977e+00 1.05915658e+01 | -3.29578253e+00 9.03735977e+00 1.05915658e+01 4 -3.94228110e+00 -6.44057008e+00 -8.07862355e+00 | -3.94228110e+00 -6.44057008e+00 -8.07862355e+00 5 3.20436119e+00 8.99387164e+00 -7.71394322e+00 | 3.20436119e+00 8.99387164e+00 -7.71394322e+00 6 4.03370243e+00 -1.15906613e+01 5.20100100e+00 | 4.03370243e+00 -1.15906613e+01 5.20100100e+00 7 -3.29578253e+00 9.03735977e+00 1.05915658e+01 | -3.29578253e+00 9.03735977e+00 1.05915658e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FTT (Configuration in file "config-AlCu-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)) = 25.853815224675056 2^p V(r_1,...,r_N) = 25.853815224675063 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 -1.56252192e+01 -3.42199145e+00 -1.47912288e+00 | -1.56252192e+01 -3.42199145e+00 -1.47912288e+00 1 1.34774503e+01 -2.31710226e+00 -6.52244518e-01 | 1.34774503e+01 -2.31710226e+00 -6.52244518e-01 2 1.50158196e+01 1.31412685e+00 1.04697847e+00 | 1.50158196e+01 1.31412685e+00 1.04697847e+00 3 -1.28680507e+01 4.42496686e+00 1.08438893e+00 | -1.28680507e+01 4.42496686e+00 1.08438893e+00 4 -1.56252192e+01 -3.42199145e+00 -1.47912288e+00 | -1.56252192e+01 -3.42199145e+00 -1.47912288e+00 5 1.34774503e+01 -2.31710226e+00 -6.52244518e-01 | 1.34774503e+01 -2.31710226e+00 -6.52244518e-01 6 1.50158196e+01 1.31412685e+00 1.04697847e+00 | 1.50158196e+01 1.31412685e+00 1.04697847e+00 7 -1.28680507e+01 4.42496686e+00 1.08438893e+00 | -1.28680507e+01 4.42496686e+00 1.08438893e+00 8 -1.56252192e+01 -3.42199145e+00 -1.47912288e+00 | -1.56252192e+01 -3.42199145e+00 -1.47912288e+00 9 1.34774503e+01 -2.31710226e+00 -6.52244518e-01 | 1.34774503e+01 -2.31710226e+00 -6.52244518e-01 10 1.50158196e+01 1.31412685e+00 1.04697847e+00 | 1.50158196e+01 1.31412685e+00 1.04697847e+00 11 -1.28680507e+01 4.42496686e+00 1.08438893e+00 | -1.28680507e+01 4.42496686e+00 1.08438893e+00 12 -1.56252192e+01 -3.42199145e+00 -1.47912288e+00 | -1.56252192e+01 -3.42199145e+00 -1.47912288e+00 13 1.34774503e+01 -2.31710226e+00 -6.52244518e-01 | 1.34774503e+01 -2.31710226e+00 -6.52244518e-01 14 1.50158196e+01 1.31412685e+00 1.04697847e+00 | 1.50158196e+01 1.31412685e+00 1.04697847e+00 15 -1.28680507e+01 4.42496686e+00 1.08438893e+00 | -1.28680507e+01 4.42496686e+00 1.08438893e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FTF (Configuration in file "config-AlCu-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)) = 9.934011290279688 2^p V(r_1,...,r_N) = 9.934011290279697 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 -1.03970509e+01 1.06141754e-01 -1.40244912e+01 | -1.03970509e+01 1.06141754e-01 -1.40244912e+01 1 1.08927072e+01 -1.16270657e+00 -7.76245865e+00 | 1.08927072e+01 -1.16270657e+00 -7.76245865e+00 2 9.34716086e+00 1.36079564e+00 9.95351829e+00 | 9.34716086e+00 1.36079564e+00 9.95351829e+00 3 -9.84281714e+00 -3.04230821e-01 1.18334315e+01 | -9.84281714e+00 -3.04230821e-01 1.18334315e+01 4 -1.03970509e+01 1.06141754e-01 -1.40244912e+01 | -1.03970509e+01 1.06141754e-01 -1.40244912e+01 5 1.08927072e+01 -1.16270657e+00 -7.76245865e+00 | 1.08927072e+01 -1.16270657e+00 -7.76245865e+00 6 9.34716086e+00 1.36079564e+00 9.95351829e+00 | 9.34716086e+00 1.36079564e+00 9.95351829e+00 7 -9.84281714e+00 -3.04230821e-01 1.18334315e+01 | -9.84281714e+00 -3.04230821e-01 1.18334315e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FFT (Configuration in file "config-AlCu-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)) = 16.526594471479356 2^p V(r_1,...,r_N) = 16.52659447147936 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 -1.17443226e+01 -9.87746339e+00 -2.90186229e+00 | -1.17443226e+01 -9.87746339e+00 -2.90186229e+00 1 1.07537645e+01 9.40249632e+00 -2.23124749e+00 | 1.07537645e+01 9.40249632e+00 -2.23124749e+00 2 1.19978264e+01 -9.72662788e+00 2.60796010e+00 | 1.19978264e+01 -9.72662788e+00 2.60796010e+00 3 -1.10072683e+01 1.02015950e+01 2.52514969e+00 | -1.10072683e+01 1.02015950e+01 2.52514969e+00 4 -1.17443226e+01 -9.87746339e+00 -2.90186229e+00 | -1.17443226e+01 -9.87746339e+00 -2.90186229e+00 5 1.07537645e+01 9.40249632e+00 -2.23124749e+00 | 1.07537645e+01 9.40249632e+00 -2.23124749e+00 6 1.19978264e+01 -9.72662788e+00 2.60796010e+00 | 1.19978264e+01 -9.72662788e+00 2.60796010e+00 7 -1.10072683e+01 1.02015950e+01 2.52514969e+00 | -1.10072683e+01 1.02015950e+01 2.52514969e+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.