!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 Supported species : Cu Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 31.79171506057065 2^p V(r_1,...,r_N) = 31.791715060570468 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 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 | 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 1 -2.40888020e+01 1.72914352e+01 -9.22513466e+00 | -2.40888020e+01 1.72914352e+01 -9.22513466e+00 2 -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 | -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 3 1.43116638e+01 1.33070003e+01 1.81025644e+01 | 1.43116638e+01 1.33070003e+01 1.81025644e+01 4 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 | 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 5 -2.40888020e+01 1.72914352e+01 -9.22513466e+00 | -2.40888020e+01 1.72914352e+01 -9.22513466e+00 6 -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 | -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 7 1.43116638e+01 1.33070003e+01 1.81025644e+01 | 1.43116638e+01 1.33070003e+01 1.81025644e+01 8 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 | 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 9 -2.40888020e+01 1.72914352e+01 -9.22513466e+00 | -2.40888020e+01 1.72914352e+01 -9.22513466e+00 10 -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 | -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 11 1.43116638e+01 1.33070003e+01 1.81025644e+01 | 1.43116638e+01 1.33070003e+01 1.81025644e+01 12 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 | 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 13 -2.40888020e+01 1.72914352e+01 -9.22513466e+00 | -2.40888020e+01 1.72914352e+01 -9.22513466e+00 14 -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 | -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 15 1.43116638e+01 1.33070003e+01 1.81025644e+01 | 1.43116638e+01 1.33070003e+01 1.81025644e+01 16 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 | 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 17 -2.40888020e+01 1.72914352e+01 -9.22513466e+00 | -2.40888020e+01 1.72914352e+01 -9.22513466e+00 18 -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 | -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 19 1.43116638e+01 1.33070003e+01 1.81025644e+01 | 1.43116638e+01 1.33070003e+01 1.81025644e+01 20 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 | 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 21 -2.40888020e+01 1.72914352e+01 -9.22513466e+00 | -2.40888020e+01 1.72914352e+01 -9.22513466e+00 22 -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 | -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 23 1.43116638e+01 1.33070003e+01 1.81025644e+01 | 1.43116638e+01 1.33070003e+01 1.81025644e+01 24 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 | 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 25 -2.40888020e+01 1.72914352e+01 -9.22513466e+00 | -2.40888020e+01 1.72914352e+01 -9.22513466e+00 26 -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 | -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 27 1.43116638e+01 1.33070003e+01 1.81025644e+01 | 1.43116638e+01 1.33070003e+01 1.81025644e+01 28 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 | 1.40036336e+01 -2.09029073e+01 -7.31037720e+00 29 -2.40888020e+01 1.72914352e+01 -9.22513466e+00 | -2.40888020e+01 1.72914352e+01 -9.22513466e+00 30 -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 | -4.22649542e+00 -9.69552815e+00 -1.56705252e+00 31 1.43116638e+01 1.33070003e+01 1.81025644e+01 | 1.43116638e+01 1.33070003e+01 1.81025644e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5.821863471228806 2^p V(r_1,...,r_N) = 5.821863471228821 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 -2.93563318e+00 3.11440475e+00 -1.46473444e+01 | -2.93563318e+00 3.11440475e+00 -1.46473444e+01 1 3.16192558e+00 4.83583760e+00 -1.80454428e+01 | 3.16192558e+00 4.83583760e+00 -1.80454428e+01 2 -2.50693056e+00 -8.80074268e+00 1.38917815e+01 | -2.50693056e+00 -8.80074268e+00 1.38917815e+01 3 2.28063816e+00 8.50500319e-01 1.88010057e+01 | 2.28063816e+00 8.50500319e-01 1.88010057e+01 4 -2.93563318e+00 3.11440475e+00 -1.46473444e+01 | -2.93563318e+00 3.11440475e+00 -1.46473444e+01 5 3.16192558e+00 4.83583760e+00 -1.80454428e+01 | 3.16192558e+00 4.83583760e+00 -1.80454428e+01 6 -2.50693056e+00 -8.80074268e+00 1.38917815e+01 | -2.50693056e+00 -8.80074268e+00 1.38917815e+01 7 2.28063816e+00 8.50500319e-01 1.88010057e+01 | 2.28063816e+00 8.50500319e-01 1.88010057e+01 8 -2.93563318e+00 3.11440475e+00 -1.46473444e+01 | -2.93563318e+00 3.11440475e+00 -1.46473444e+01 9 3.16192558e+00 4.83583760e+00 -1.80454428e+01 | 3.16192558e+00 4.83583760e+00 -1.80454428e+01 10 -2.50693056e+00 -8.80074268e+00 1.38917815e+01 | -2.50693056e+00 -8.80074268e+00 1.38917815e+01 11 2.28063816e+00 8.50500319e-01 1.88010057e+01 | 2.28063816e+00 8.50500319e-01 1.88010057e+01 12 -2.93563318e+00 3.11440475e+00 -1.46473444e+01 | -2.93563318e+00 3.11440475e+00 -1.46473444e+01 13 3.16192558e+00 4.83583760e+00 -1.80454428e+01 | 3.16192558e+00 4.83583760e+00 -1.80454428e+01 14 -2.50693056e+00 -8.80074268e+00 1.38917815e+01 | -2.50693056e+00 -8.80074268e+00 1.38917815e+01 15 2.28063816e+00 8.50500319e-01 1.88010057e+01 | 2.28063816e+00 8.50500319e-01 1.88010057e+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)) = 2.580207799163311 2^p V(r_1,...,r_N) = 2.5802077991633166 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 -1.18415083e+01 -9.41819886e+00 1.65836352e+01 | -1.18415083e+01 -9.41819886e+00 1.65836352e+01 1 7.73585381e+00 9.31169354e+00 1.41201070e+01 | 7.73585381e+00 9.31169354e+00 1.41201070e+01 2 1.40831956e+01 -1.15979750e+01 -1.79798850e+01 | 1.40831956e+01 -1.15979750e+01 -1.79798850e+01 3 -9.97754102e+00 1.17044804e+01 -1.27238572e+01 | -9.97754102e+00 1.17044804e+01 -1.27238572e+01 4 -1.18415083e+01 -9.41819886e+00 1.65836352e+01 | -1.18415083e+01 -9.41819886e+00 1.65836352e+01 5 7.73585381e+00 9.31169354e+00 1.41201070e+01 | 7.73585381e+00 9.31169354e+00 1.41201070e+01 6 1.40831956e+01 -1.15979750e+01 -1.79798850e+01 | 1.40831956e+01 -1.15979750e+01 -1.79798850e+01 7 -9.97754102e+00 1.17044804e+01 -1.27238572e+01 | -9.97754102e+00 1.17044804e+01 -1.27238572e+01 8 -1.18415083e+01 -9.41819886e+00 1.65836352e+01 | -1.18415083e+01 -9.41819886e+00 1.65836352e+01 9 7.73585381e+00 9.31169354e+00 1.41201070e+01 | 7.73585381e+00 9.31169354e+00 1.41201070e+01 10 1.40831956e+01 -1.15979750e+01 -1.79798850e+01 | 1.40831956e+01 -1.15979750e+01 -1.79798850e+01 11 -9.97754102e+00 1.17044804e+01 -1.27238572e+01 | -9.97754102e+00 1.17044804e+01 -1.27238572e+01 12 -1.18415083e+01 -9.41819886e+00 1.65836352e+01 | -1.18415083e+01 -9.41819886e+00 1.65836352e+01 13 7.73585381e+00 9.31169354e+00 1.41201070e+01 | 7.73585381e+00 9.31169354e+00 1.41201070e+01 14 1.40831956e+01 -1.15979750e+01 -1.79798850e+01 | 1.40831956e+01 -1.15979750e+01 -1.79798850e+01 15 -9.97754102e+00 1.17044804e+01 -1.27238572e+01 | -9.97754102e+00 1.17044804e+01 -1.27238572e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 16.556069995494457 2^p V(r_1,...,r_N) = 16.55606999549448 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 -1.26300498e+01 -1.41286926e+01 -1.77172951e+01 | -1.26300498e+01 -1.41286926e+01 -1.77172951e+01 1 9.07911789e+00 2.85731530e+01 -2.37579574e+01 | 9.07911789e+00 2.85731530e+01 -2.37579574e+01 2 1.21194959e+01 -2.71724396e+01 2.84378554e+01 | 1.21194959e+01 -2.71724396e+01 2.84378554e+01 3 -8.56856404e+00 1.27279792e+01 1.30373972e+01 | -8.56856404e+00 1.27279792e+01 1.30373972e+01 4 -1.26300498e+01 -1.41286926e+01 -1.77172951e+01 | -1.26300498e+01 -1.41286926e+01 -1.77172951e+01 5 9.07911789e+00 2.85731530e+01 -2.37579574e+01 | 9.07911789e+00 2.85731530e+01 -2.37579574e+01 6 1.21194959e+01 -2.71724396e+01 2.84378554e+01 | 1.21194959e+01 -2.71724396e+01 2.84378554e+01 7 -8.56856404e+00 1.27279792e+01 1.30373972e+01 | -8.56856404e+00 1.27279792e+01 1.30373972e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.8078251985896103 2^p V(r_1,...,r_N) = 3.8078251985897085 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 -1.28232255e+01 2.84206239e+00 2.83036882e+00 | -1.28232255e+01 2.84206239e+00 2.83036882e+00 1 1.34493426e+01 -1.19287635e+01 1.08233025e+01 | 1.34493426e+01 -1.19287635e+01 1.08233025e+01 2 1.52625228e+01 1.53137528e+01 -1.01278722e+01 | 1.52625228e+01 1.53137528e+01 -1.01278722e+01 3 -1.58886399e+01 -6.22705171e+00 -3.52579910e+00 | -1.58886399e+01 -6.22705171e+00 -3.52579910e+00 4 -1.28232255e+01 2.84206239e+00 2.83036882e+00 | -1.28232255e+01 2.84206239e+00 2.83036882e+00 5 1.34493426e+01 -1.19287635e+01 1.08233025e+01 | 1.34493426e+01 -1.19287635e+01 1.08233025e+01 6 1.52625228e+01 1.53137528e+01 -1.01278722e+01 | 1.52625228e+01 1.53137528e+01 -1.01278722e+01 7 -1.58886399e+01 -6.22705171e+00 -3.52579910e+00 | -1.58886399e+01 -6.22705171e+00 -3.52579910e+00 8 -1.28232255e+01 2.84206239e+00 2.83036882e+00 | -1.28232255e+01 2.84206239e+00 2.83036882e+00 9 1.34493426e+01 -1.19287635e+01 1.08233025e+01 | 1.34493426e+01 -1.19287635e+01 1.08233025e+01 10 1.52625228e+01 1.53137528e+01 -1.01278722e+01 | 1.52625228e+01 1.53137528e+01 -1.01278722e+01 11 -1.58886399e+01 -6.22705171e+00 -3.52579910e+00 | -1.58886399e+01 -6.22705171e+00 -3.52579910e+00 12 -1.28232255e+01 2.84206239e+00 2.83036882e+00 | -1.28232255e+01 2.84206239e+00 2.83036882e+00 13 1.34493426e+01 -1.19287635e+01 1.08233025e+01 | 1.34493426e+01 -1.19287635e+01 1.08233025e+01 14 1.52625228e+01 1.53137528e+01 -1.01278722e+01 | 1.52625228e+01 1.53137528e+01 -1.01278722e+01 15 -1.58886399e+01 -6.22705171e+00 -3.52579910e+00 | -1.58886399e+01 -6.22705171e+00 -3.52579910e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 31.313270844437962 2^p V(r_1,...,r_N) = 31.313270844437866 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 -2.60554311e+01 1.72294099e+01 -2.30421178e+01 | -2.60554311e+01 1.72294099e+01 -2.30421178e+01 1 3.21868538e+01 -1.71650114e+01 -2.39273379e+01 | 3.21868538e+01 -1.71650114e+01 -2.39273379e+01 2 2.38527844e+01 1.15841310e+01 2.12961835e+01 | 2.38527844e+01 1.15841310e+01 2.12961835e+01 3 -2.99842071e+01 -1.16485294e+01 2.56732722e+01 | -2.99842071e+01 -1.16485294e+01 2.56732722e+01 4 -2.60554311e+01 1.72294099e+01 -2.30421178e+01 | -2.60554311e+01 1.72294099e+01 -2.30421178e+01 5 3.21868538e+01 -1.71650114e+01 -2.39273379e+01 | 3.21868538e+01 -1.71650114e+01 -2.39273379e+01 6 2.38527844e+01 1.15841310e+01 2.12961835e+01 | 2.38527844e+01 1.15841310e+01 2.12961835e+01 7 -2.99842071e+01 -1.16485294e+01 2.56732722e+01 | -2.99842071e+01 -1.16485294e+01 2.56732722e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.92963668610567 2^p V(r_1,...,r_N) = -5.929636686105636 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 -8.03230740e+00 -1.20055610e+01 -8.12346844e+00 | -8.03230740e+00 -1.20055610e+01 -8.12346844e+00 1 1.05104137e+01 1.03362515e+01 -1.05819662e+01 | 1.05104137e+01 1.03362515e+01 -1.05819662e+01 2 6.78078276e+00 -1.02086242e+01 8.17540741e+00 | 6.78078276e+00 -1.02086242e+01 8.17540741e+00 3 -9.25888902e+00 1.18779338e+01 1.05300272e+01 | -9.25888902e+00 1.18779338e+01 1.05300272e+01 4 -8.03230740e+00 -1.20055610e+01 -8.12346844e+00 | -8.03230740e+00 -1.20055610e+01 -8.12346844e+00 5 1.05104137e+01 1.03362515e+01 -1.05819662e+01 | 1.05104137e+01 1.03362515e+01 -1.05819662e+01 6 6.78078276e+00 -1.02086242e+01 8.17540741e+00 | 6.78078276e+00 -1.02086242e+01 8.17540741e+00 7 -9.25888902e+00 1.18779338e+01 1.05300272e+01 | -9.25888902e+00 1.18779338e+01 1.05300272e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 339.28960855161563 2^p V(r_1,...,r_N) = 339.289608551614 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 -7.25986519e+00 1.65447746e+01 3.59094615e+00 | -7.25986519e+00 1.65447746e+01 3.59094615e+00 1 -2.77229992e+00 -1.37361899e+01 9.49087826e+00 | -2.77229992e+00 -1.37361899e+01 9.49087826e+00 2 -2.34309446e+00 1.99809671e+01 -1.55568502e+01 | -2.34309446e+00 1.99809671e+01 -1.55568502e+01 3 1.23752596e+01 -2.27895518e+01 2.47502578e+00 | 1.23752596e+01 -2.27895518e+01 2.47502578e+00 4 -7.25986519e+00 1.65447746e+01 3.59094615e+00 | -7.25986519e+00 1.65447746e+01 3.59094615e+00 5 -2.77229992e+00 -1.37361899e+01 9.49087826e+00 | -2.77229992e+00 -1.37361899e+01 9.49087826e+00 6 -2.34309446e+00 1.99809671e+01 -1.55568502e+01 | -2.34309446e+00 1.99809671e+01 -1.55568502e+01 7 1.23752596e+01 -2.27895518e+01 2.47502578e+00 | 1.23752596e+01 -2.27895518e+01 2.47502578e+00 8 -7.25986519e+00 1.65447746e+01 3.59094615e+00 | -7.25986519e+00 1.65447746e+01 3.59094615e+00 9 -2.77229992e+00 -1.37361899e+01 9.49087826e+00 | -2.77229992e+00 -1.37361899e+01 9.49087826e+00 10 -2.34309446e+00 1.99809671e+01 -1.55568502e+01 | -2.34309446e+00 1.99809671e+01 -1.55568502e+01 11 1.23752596e+01 -2.27895518e+01 2.47502578e+00 | 1.23752596e+01 -2.27895518e+01 2.47502578e+00 12 -7.25986519e+00 1.65447746e+01 3.59094615e+00 | -7.25986519e+00 1.65447746e+01 3.59094615e+00 13 -2.77229992e+00 -1.37361899e+01 9.49087826e+00 | -2.77229992e+00 -1.37361899e+01 9.49087826e+00 14 -2.34309446e+00 1.99809671e+01 -1.55568502e+01 | -2.34309446e+00 1.99809671e+01 -1.55568502e+01 15 1.23752596e+01 -2.27895518e+01 2.47502578e+00 | 1.23752596e+01 -2.27895518e+01 2.47502578e+00 16 -7.25986519e+00 1.65447746e+01 3.59094615e+00 | -7.25986519e+00 1.65447746e+01 3.59094615e+00 17 -2.77229992e+00 -1.37361899e+01 9.49087826e+00 | -2.77229992e+00 -1.37361899e+01 9.49087826e+00 18 -2.34309446e+00 1.99809671e+01 -1.55568502e+01 | -2.34309446e+00 1.99809671e+01 -1.55568502e+01 19 1.23752596e+01 -2.27895518e+01 2.47502578e+00 | 1.23752596e+01 -2.27895518e+01 2.47502578e+00 20 -7.25986519e+00 1.65447746e+01 3.59094615e+00 | -7.25986519e+00 1.65447746e+01 3.59094615e+00 21 -2.77229992e+00 -1.37361899e+01 9.49087826e+00 | -2.77229992e+00 -1.37361899e+01 9.49087826e+00 22 -2.34309446e+00 1.99809671e+01 -1.55568502e+01 | -2.34309446e+00 1.99809671e+01 -1.55568502e+01 23 1.23752596e+01 -2.27895518e+01 2.47502578e+00 | 1.23752596e+01 -2.27895518e+01 2.47502578e+00 24 -7.25986519e+00 1.65447746e+01 3.59094615e+00 | -7.25986519e+00 1.65447746e+01 3.59094615e+00 25 -2.77229992e+00 -1.37361899e+01 9.49087826e+00 | -2.77229992e+00 -1.37361899e+01 9.49087826e+00 26 -2.34309446e+00 1.99809671e+01 -1.55568502e+01 | -2.34309446e+00 1.99809671e+01 -1.55568502e+01 27 1.23752596e+01 -2.27895518e+01 2.47502578e+00 | 1.23752596e+01 -2.27895518e+01 2.47502578e+00 28 -7.25986519e+00 1.65447746e+01 3.59094615e+00 | -7.25986519e+00 1.65447746e+01 3.59094615e+00 29 -2.77229992e+00 -1.37361899e+01 9.49087826e+00 | -2.77229992e+00 -1.37361899e+01 9.49087826e+00 30 -2.34309446e+00 1.99809671e+01 -1.55568502e+01 | -2.34309446e+00 1.99809671e+01 -1.55568502e+01 31 1.23752596e+01 -2.27895518e+01 2.47502578e+00 | 1.23752596e+01 -2.27895518e+01 2.47502578e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 185.01916690581552 2^p V(r_1,...,r_N) = 185.01916690581527 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 6.54148962e+00 -1.11504746e+01 -3.09966300e+01 | 6.54148962e+00 -1.11504746e+01 -3.09966300e+01 1 -1.33565083e+01 1.87297830e+01 -3.58302592e+01 | -1.33565083e+01 1.87297830e+01 -3.58302592e+01 2 1.69022760e+01 -1.65919405e+01 3.64889993e+01 | 1.69022760e+01 -1.65919405e+01 3.64889993e+01 3 -1.00872574e+01 9.01263206e+00 3.03378898e+01 | -1.00872574e+01 9.01263206e+00 3.03378898e+01 4 6.54148962e+00 -1.11504746e+01 -3.09966300e+01 | 6.54148962e+00 -1.11504746e+01 -3.09966300e+01 5 -1.33565083e+01 1.87297830e+01 -3.58302592e+01 | -1.33565083e+01 1.87297830e+01 -3.58302592e+01 6 1.69022760e+01 -1.65919405e+01 3.64889993e+01 | 1.69022760e+01 -1.65919405e+01 3.64889993e+01 7 -1.00872574e+01 9.01263206e+00 3.03378898e+01 | -1.00872574e+01 9.01263206e+00 3.03378898e+01 8 6.54148962e+00 -1.11504746e+01 -3.09966300e+01 | 6.54148962e+00 -1.11504746e+01 -3.09966300e+01 9 -1.33565083e+01 1.87297830e+01 -3.58302592e+01 | -1.33565083e+01 1.87297830e+01 -3.58302592e+01 10 1.69022760e+01 -1.65919405e+01 3.64889993e+01 | 1.69022760e+01 -1.65919405e+01 3.64889993e+01 11 -1.00872574e+01 9.01263206e+00 3.03378898e+01 | -1.00872574e+01 9.01263206e+00 3.03378898e+01 12 6.54148962e+00 -1.11504746e+01 -3.09966300e+01 | 6.54148962e+00 -1.11504746e+01 -3.09966300e+01 13 -1.33565083e+01 1.87297830e+01 -3.58302592e+01 | -1.33565083e+01 1.87297830e+01 -3.58302592e+01 14 1.69022760e+01 -1.65919405e+01 3.64889993e+01 | 1.69022760e+01 -1.65919405e+01 3.64889993e+01 15 -1.00872574e+01 9.01263206e+00 3.03378898e+01 | -1.00872574e+01 9.01263206e+00 3.03378898e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 191.06311934114393 2^p V(r_1,...,r_N) = 191.06311934114314 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 2.74114822e+01 -3.54806833e+01 3.19648325e+01 | 2.74114822e+01 -3.54806833e+01 3.19648325e+01 1 3.95192316e+00 3.34751523e+01 2.64584379e+01 | 3.95192316e+00 3.34751523e+01 2.64584379e+01 2 -1.93680894e+01 -3.14507326e+01 -3.03937084e+01 | -1.93680894e+01 -3.14507326e+01 -3.03937084e+01 3 -1.19953160e+01 3.34562635e+01 -2.80295619e+01 | -1.19953160e+01 3.34562635e+01 -2.80295619e+01 4 2.74114822e+01 -3.54806833e+01 3.19648325e+01 | 2.74114822e+01 -3.54806833e+01 3.19648325e+01 5 3.95192316e+00 3.34751523e+01 2.64584379e+01 | 3.95192316e+00 3.34751523e+01 2.64584379e+01 6 -1.93680894e+01 -3.14507326e+01 -3.03937084e+01 | -1.93680894e+01 -3.14507326e+01 -3.03937084e+01 7 -1.19953160e+01 3.34562635e+01 -2.80295619e+01 | -1.19953160e+01 3.34562635e+01 -2.80295619e+01 8 2.74114822e+01 -3.54806833e+01 3.19648325e+01 | 2.74114822e+01 -3.54806833e+01 3.19648325e+01 9 3.95192316e+00 3.34751523e+01 2.64584379e+01 | 3.95192316e+00 3.34751523e+01 2.64584379e+01 10 -1.93680894e+01 -3.14507326e+01 -3.03937084e+01 | -1.93680894e+01 -3.14507326e+01 -3.03937084e+01 11 -1.19953160e+01 3.34562635e+01 -2.80295619e+01 | -1.19953160e+01 3.34562635e+01 -2.80295619e+01 12 2.74114822e+01 -3.54806833e+01 3.19648325e+01 | 2.74114822e+01 -3.54806833e+01 3.19648325e+01 13 3.95192316e+00 3.34751523e+01 2.64584379e+01 | 3.95192316e+00 3.34751523e+01 2.64584379e+01 14 -1.93680894e+01 -3.14507326e+01 -3.03937084e+01 | -1.93680894e+01 -3.14507326e+01 -3.03937084e+01 15 -1.19953160e+01 3.34562635e+01 -2.80295619e+01 | -1.19953160e+01 3.34562635e+01 -2.80295619e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 72.45198967118039 2^p V(r_1,...,r_N) = 72.4519896711804 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 1.05928709e+01 -4.02474681e+01 -3.42017256e+01 | 1.05928709e+01 -4.02474681e+01 -3.42017256e+01 1 -8.38725646e-01 3.15301295e+01 -3.68220334e+01 | -8.38725646e-01 3.15301295e+01 -3.68220334e+01 2 -7.55560315e-01 -3.08710063e+01 3.62856475e+01 | -7.55560315e-01 -3.08710063e+01 3.62856475e+01 3 -8.99858496e+00 3.95883449e+01 3.47381115e+01 | -8.99858496e+00 3.95883449e+01 3.47381115e+01 4 1.05928709e+01 -4.02474681e+01 -3.42017256e+01 | 1.05928709e+01 -4.02474681e+01 -3.42017256e+01 5 -8.38725646e-01 3.15301295e+01 -3.68220334e+01 | -8.38725646e-01 3.15301295e+01 -3.68220334e+01 6 -7.55560315e-01 -3.08710063e+01 3.62856475e+01 | -7.55560315e-01 -3.08710063e+01 3.62856475e+01 7 -8.99858496e+00 3.95883449e+01 3.47381115e+01 | -8.99858496e+00 3.95883449e+01 3.47381115e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 135.54433828754435 2^p V(r_1,...,r_N) = 135.54433828754503 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 -2.62207733e+01 -3.35805005e+01 -3.49615895e+01 | -2.62207733e+01 -3.35805005e+01 -3.49615895e+01 1 2.21924824e+01 1.41921189e+01 -1.43723495e+01 | 2.21924824e+01 1.41921189e+01 -1.43723495e+01 2 2.78238304e+01 -1.56076993e+01 1.59034068e+01 | 2.78238304e+01 -1.56076993e+01 1.59034068e+01 3 -2.37955394e+01 3.49960810e+01 3.34305322e+01 | -2.37955394e+01 3.49960810e+01 3.34305322e+01 4 -2.62207733e+01 -3.35805005e+01 -3.49615895e+01 | -2.62207733e+01 -3.35805005e+01 -3.49615895e+01 5 2.21924824e+01 1.41921189e+01 -1.43723495e+01 | 2.21924824e+01 1.41921189e+01 -1.43723495e+01 6 2.78238304e+01 -1.56076993e+01 1.59034068e+01 | 2.78238304e+01 -1.56076993e+01 1.59034068e+01 7 -2.37955394e+01 3.49960810e+01 3.34305322e+01 | -2.37955394e+01 3.49960810e+01 3.34305322e+01 8 -2.62207733e+01 -3.35805005e+01 -3.49615895e+01 | -2.62207733e+01 -3.35805005e+01 -3.49615895e+01 9 2.21924824e+01 1.41921189e+01 -1.43723495e+01 | 2.21924824e+01 1.41921189e+01 -1.43723495e+01 10 2.78238304e+01 -1.56076993e+01 1.59034068e+01 | 2.78238304e+01 -1.56076993e+01 1.59034068e+01 11 -2.37955394e+01 3.49960810e+01 3.34305322e+01 | -2.37955394e+01 3.49960810e+01 3.34305322e+01 12 -2.62207733e+01 -3.35805005e+01 -3.49615895e+01 | -2.62207733e+01 -3.35805005e+01 -3.49615895e+01 13 2.21924824e+01 1.41921189e+01 -1.43723495e+01 | 2.21924824e+01 1.41921189e+01 -1.43723495e+01 14 2.78238304e+01 -1.56076993e+01 1.59034068e+01 | 2.78238304e+01 -1.56076993e+01 1.59034068e+01 15 -2.37955394e+01 3.49960810e+01 3.34305322e+01 | -2.37955394e+01 3.49960810e+01 3.34305322e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 77.73944725927527 2^p V(r_1,...,r_N) = 77.73944725927514 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 -3.41158424e+01 -1.51755351e+01 -3.19059168e+01 | -3.41158424e+01 -1.51755351e+01 -3.19059168e+01 1 4.40148298e+01 2.09895464e+01 -3.77976681e+01 | 4.40148298e+01 2.09895464e+01 -3.77976681e+01 2 3.20049700e+01 -2.19818202e+01 4.03775453e+01 | 3.20049700e+01 -2.19818202e+01 4.03775453e+01 3 -4.19039574e+01 1.61678089e+01 2.93260396e+01 | -4.19039574e+01 1.61678089e+01 2.93260396e+01 4 -3.41158424e+01 -1.51755351e+01 -3.19059168e+01 | -3.41158424e+01 -1.51755351e+01 -3.19059168e+01 5 4.40148298e+01 2.09895464e+01 -3.77976681e+01 | 4.40148298e+01 2.09895464e+01 -3.77976681e+01 6 3.20049700e+01 -2.19818202e+01 4.03775453e+01 | 3.20049700e+01 -2.19818202e+01 4.03775453e+01 7 -4.19039574e+01 1.61678089e+01 2.93260396e+01 | -4.19039574e+01 1.61678089e+01 2.93260396e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 53.07951758864169 2^p V(r_1,...,r_N) = 53.07951758864179 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 -2.46702942e+01 -3.80963136e+01 1.20238564e+01 | -2.46702942e+01 -3.80963136e+01 1.20238564e+01 1 3.19023488e+01 3.24435159e+01 1.20692914e+01 | 3.19023488e+01 3.24435159e+01 1.20692914e+01 2 2.92675015e+01 -2.37441473e+01 -2.22573384e+00 | 2.92675015e+01 -2.37441473e+01 -2.22573384e+00 3 -3.64995562e+01 2.93969450e+01 -2.18674139e+01 | -3.64995562e+01 2.93969450e+01 -2.18674139e+01 4 -2.46702942e+01 -3.80963136e+01 1.20238564e+01 | -2.46702942e+01 -3.80963136e+01 1.20238564e+01 5 3.19023488e+01 3.24435159e+01 1.20692914e+01 | 3.19023488e+01 3.24435159e+01 1.20692914e+01 6 2.92675015e+01 -2.37441473e+01 -2.22573384e+00 | 2.92675015e+01 -2.37441473e+01 -2.22573384e+00 7 -3.64995562e+01 2.93969450e+01 -2.18674139e+01 | -3.64995562e+01 2.93969450e+01 -2.18674139e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTT (Configuration in file "config-CuZr-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)) = 262.2793337057748 2^p V(r_1,...,r_N) = 262.2793337057762 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 -5.32923500e+01 3.70841561e+01 1.68708106e+01 | -5.32923500e+01 3.70841561e+01 1.68708106e+01 1 4.22871843e+01 -4.89798812e+01 1.21849282e+01 | 4.22871843e+01 -4.89798812e+01 1.21849282e+01 2 2.16886140e+01 1.98830666e+01 -2.10293191e+01 | 2.16886140e+01 1.98830666e+01 -2.10293191e+01 3 -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 | -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 4 -5.32923500e+01 3.70841561e+01 1.68708106e+01 | -5.32923500e+01 3.70841561e+01 1.68708106e+01 5 4.22871843e+01 -4.89798812e+01 1.21849282e+01 | 4.22871843e+01 -4.89798812e+01 1.21849282e+01 6 2.16886140e+01 1.98830666e+01 -2.10293191e+01 | 2.16886140e+01 1.98830666e+01 -2.10293191e+01 7 -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 | -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 8 -5.32923500e+01 3.70841561e+01 1.68708106e+01 | -5.32923500e+01 3.70841561e+01 1.68708106e+01 9 4.22871843e+01 -4.89798812e+01 1.21849282e+01 | 4.22871843e+01 -4.89798812e+01 1.21849282e+01 10 2.16886140e+01 1.98830666e+01 -2.10293191e+01 | 2.16886140e+01 1.98830666e+01 -2.10293191e+01 11 -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 | -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 12 -5.32923500e+01 3.70841561e+01 1.68708106e+01 | -5.32923500e+01 3.70841561e+01 1.68708106e+01 13 4.22871843e+01 -4.89798812e+01 1.21849282e+01 | 4.22871843e+01 -4.89798812e+01 1.21849282e+01 14 2.16886140e+01 1.98830666e+01 -2.10293191e+01 | 2.16886140e+01 1.98830666e+01 -2.10293191e+01 15 -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 | -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 16 -5.32923500e+01 3.70841561e+01 1.68708106e+01 | -5.32923500e+01 3.70841561e+01 1.68708106e+01 17 4.22871843e+01 -4.89798812e+01 1.21849282e+01 | 4.22871843e+01 -4.89798812e+01 1.21849282e+01 18 2.16886140e+01 1.98830666e+01 -2.10293191e+01 | 2.16886140e+01 1.98830666e+01 -2.10293191e+01 19 -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 | -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 20 -5.32923500e+01 3.70841561e+01 1.68708106e+01 | -5.32923500e+01 3.70841561e+01 1.68708106e+01 21 4.22871843e+01 -4.89798812e+01 1.21849282e+01 | 4.22871843e+01 -4.89798812e+01 1.21849282e+01 22 2.16886140e+01 1.98830666e+01 -2.10293191e+01 | 2.16886140e+01 1.98830666e+01 -2.10293191e+01 23 -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 | -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 24 -5.32923500e+01 3.70841561e+01 1.68708106e+01 | -5.32923500e+01 3.70841561e+01 1.68708106e+01 25 4.22871843e+01 -4.89798812e+01 1.21849282e+01 | 4.22871843e+01 -4.89798812e+01 1.21849282e+01 26 2.16886140e+01 1.98830666e+01 -2.10293191e+01 | 2.16886140e+01 1.98830666e+01 -2.10293191e+01 27 -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 | -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 28 -5.32923500e+01 3.70841561e+01 1.68708106e+01 | -5.32923500e+01 3.70841561e+01 1.68708106e+01 29 4.22871843e+01 -4.89798812e+01 1.21849282e+01 | 4.22871843e+01 -4.89798812e+01 1.21849282e+01 30 2.16886140e+01 1.98830666e+01 -2.10293191e+01 | 2.16886140e+01 1.98830666e+01 -2.10293191e+01 31 -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 | -1.06834483e+01 -7.98734146e+00 -8.02641974e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTF (Configuration in file "config-CuZr-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)) = 129.20843556745183 2^p V(r_1,...,r_N) = 129.208435567452 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 -3.05570602e+01 -1.35243378e+01 -5.13775065e+01 | -3.05570602e+01 -1.35243378e+01 -5.13775065e+01 1 1.47417311e+01 9.10091975e+00 -3.52679999e+01 | 1.47417311e+01 9.10091975e+00 -3.52679999e+01 2 3.15046844e+01 -1.50702642e+01 4.76935179e+01 | 3.15046844e+01 -1.50702642e+01 4.76935179e+01 3 -1.56893553e+01 1.94936823e+01 3.89519885e+01 | -1.56893553e+01 1.94936823e+01 3.89519885e+01 4 -3.05570602e+01 -1.35243378e+01 -5.13775065e+01 | -3.05570602e+01 -1.35243378e+01 -5.13775065e+01 5 1.47417311e+01 9.10091975e+00 -3.52679999e+01 | 1.47417311e+01 9.10091975e+00 -3.52679999e+01 6 3.15046844e+01 -1.50702642e+01 4.76935179e+01 | 3.15046844e+01 -1.50702642e+01 4.76935179e+01 7 -1.56893553e+01 1.94936823e+01 3.89519885e+01 | -1.56893553e+01 1.94936823e+01 3.89519885e+01 8 -3.05570602e+01 -1.35243378e+01 -5.13775065e+01 | -3.05570602e+01 -1.35243378e+01 -5.13775065e+01 9 1.47417311e+01 9.10091975e+00 -3.52679999e+01 | 1.47417311e+01 9.10091975e+00 -3.52679999e+01 10 3.15046844e+01 -1.50702642e+01 4.76935179e+01 | 3.15046844e+01 -1.50702642e+01 4.76935179e+01 11 -1.56893553e+01 1.94936823e+01 3.89519885e+01 | -1.56893553e+01 1.94936823e+01 3.89519885e+01 12 -3.05570602e+01 -1.35243378e+01 -5.13775065e+01 | -3.05570602e+01 -1.35243378e+01 -5.13775065e+01 13 1.47417311e+01 9.10091975e+00 -3.52679999e+01 | 1.47417311e+01 9.10091975e+00 -3.52679999e+01 14 3.15046844e+01 -1.50702642e+01 4.76935179e+01 | 3.15046844e+01 -1.50702642e+01 4.76935179e+01 15 -1.56893553e+01 1.94936823e+01 3.89519885e+01 | -1.56893553e+01 1.94936823e+01 3.89519885e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFT (Configuration in file "config-CuZr-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)) = 45.18951205370816 2^p V(r_1,...,r_N) = 45.18951205370759 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 1.22648894e+01 -1.53461617e+01 -1.89763136e+01 | 1.22648894e+01 -1.53461617e+01 -1.89763136e+01 1 3.69382961e+00 1.58323115e+01 -3.92840266e+00 | 3.69382961e+00 1.58323115e+01 -3.92840266e+00 2 -8.51432881e+00 -2.58531544e+01 1.85537569e+01 | -8.51432881e+00 -2.58531544e+01 1.85537569e+01 3 -7.44439016e+00 2.53670046e+01 4.35095932e+00 | -7.44439016e+00 2.53670046e+01 4.35095932e+00 4 1.22648894e+01 -1.53461617e+01 -1.89763136e+01 | 1.22648894e+01 -1.53461617e+01 -1.89763136e+01 5 3.69382961e+00 1.58323115e+01 -3.92840266e+00 | 3.69382961e+00 1.58323115e+01 -3.92840266e+00 6 -8.51432881e+00 -2.58531544e+01 1.85537569e+01 | -8.51432881e+00 -2.58531544e+01 1.85537569e+01 7 -7.44439016e+00 2.53670046e+01 4.35095932e+00 | -7.44439016e+00 2.53670046e+01 4.35095932e+00 8 1.22648894e+01 -1.53461617e+01 -1.89763136e+01 | 1.22648894e+01 -1.53461617e+01 -1.89763136e+01 9 3.69382961e+00 1.58323115e+01 -3.92840266e+00 | 3.69382961e+00 1.58323115e+01 -3.92840266e+00 10 -8.51432881e+00 -2.58531544e+01 1.85537569e+01 | -8.51432881e+00 -2.58531544e+01 1.85537569e+01 11 -7.44439016e+00 2.53670046e+01 4.35095932e+00 | -7.44439016e+00 2.53670046e+01 4.35095932e+00 12 1.22648894e+01 -1.53461617e+01 -1.89763136e+01 | 1.22648894e+01 -1.53461617e+01 -1.89763136e+01 13 3.69382961e+00 1.58323115e+01 -3.92840266e+00 | 3.69382961e+00 1.58323115e+01 -3.92840266e+00 14 -8.51432881e+00 -2.58531544e+01 1.85537569e+01 | -8.51432881e+00 -2.58531544e+01 1.85537569e+01 15 -7.44439016e+00 2.53670046e+01 4.35095932e+00 | -7.44439016e+00 2.53670046e+01 4.35095932e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFF (Configuration in file "config-CuZr-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)) = 38.99678598423433 2^p V(r_1,...,r_N) = 38.9967859842343 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 -1.15129895e+01 -2.20558841e+01 -3.92458046e+01 | -1.15129895e+01 -2.20558841e+01 -3.92458046e+01 1 9.17040286e-01 2.51795184e+01 -1.95203856e+01 | 9.17040286e-01 2.51795184e+01 -1.95203856e+01 2 4.09007960e+00 -3.44853160e+01 2.85578258e+01 | 4.09007960e+00 -3.44853160e+01 2.85578258e+01 3 6.50586964e+00 3.13616816e+01 3.02083644e+01 | 6.50586964e+00 3.13616816e+01 3.02083644e+01 4 -1.15129895e+01 -2.20558841e+01 -3.92458046e+01 | -1.15129895e+01 -2.20558841e+01 -3.92458046e+01 5 9.17040286e-01 2.51795184e+01 -1.95203856e+01 | 9.17040286e-01 2.51795184e+01 -1.95203856e+01 6 4.09007960e+00 -3.44853160e+01 2.85578258e+01 | 4.09007960e+00 -3.44853160e+01 2.85578258e+01 7 6.50586964e+00 3.13616816e+01 3.02083644e+01 | 6.50586964e+00 3.13616816e+01 3.02083644e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTT (Configuration in file "config-CuZr-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)) = 104.20743499464204 2^p V(r_1,...,r_N) = 104.20743499464193 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 -4.08300937e+01 -7.58494146e+00 -1.28755211e+01 | -4.08300937e+01 -7.58494146e+00 -1.28755211e+01 1 3.35964784e+01 7.78427532e+00 -1.69378904e+01 | 3.35964784e+01 7.78427532e+00 -1.69378904e+01 2 3.75491786e+01 -6.15874896e+00 1.40825565e+01 | 3.75491786e+01 -6.15874896e+00 1.40825565e+01 3 -3.03155633e+01 5.95941510e+00 1.57308550e+01 | -3.03155633e+01 5.95941510e+00 1.57308550e+01 4 -4.08300937e+01 -7.58494146e+00 -1.28755211e+01 | -4.08300937e+01 -7.58494146e+00 -1.28755211e+01 5 3.35964784e+01 7.78427532e+00 -1.69378904e+01 | 3.35964784e+01 7.78427532e+00 -1.69378904e+01 6 3.75491786e+01 -6.15874896e+00 1.40825565e+01 | 3.75491786e+01 -6.15874896e+00 1.40825565e+01 7 -3.03155633e+01 5.95941510e+00 1.57308550e+01 | -3.03155633e+01 5.95941510e+00 1.57308550e+01 8 -4.08300937e+01 -7.58494146e+00 -1.28755211e+01 | -4.08300937e+01 -7.58494146e+00 -1.28755211e+01 9 3.35964784e+01 7.78427532e+00 -1.69378904e+01 | 3.35964784e+01 7.78427532e+00 -1.69378904e+01 10 3.75491786e+01 -6.15874896e+00 1.40825565e+01 | 3.75491786e+01 -6.15874896e+00 1.40825565e+01 11 -3.03155633e+01 5.95941510e+00 1.57308550e+01 | -3.03155633e+01 5.95941510e+00 1.57308550e+01 12 -4.08300937e+01 -7.58494146e+00 -1.28755211e+01 | -4.08300937e+01 -7.58494146e+00 -1.28755211e+01 13 3.35964784e+01 7.78427532e+00 -1.69378904e+01 | 3.35964784e+01 7.78427532e+00 -1.69378904e+01 14 3.75491786e+01 -6.15874896e+00 1.40825565e+01 | 3.75491786e+01 -6.15874896e+00 1.40825565e+01 15 -3.03155633e+01 5.95941510e+00 1.57308550e+01 | -3.03155633e+01 5.95941510e+00 1.57308550e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTF (Configuration in file "config-CuZr-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)) = 37.17495392460485 2^p V(r_1,...,r_N) = 37.174953924604836 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 -3.34761958e+01 -8.50356585e+00 -3.30354489e+01 | -3.34761958e+01 -8.50356585e+00 -3.30354489e+01 1 1.33600673e+01 1.60027904e+01 -2.56563280e+01 | 1.33600673e+01 1.60027904e+01 -2.56563280e+01 2 4.67748555e+01 -2.42828573e+01 3.80527064e+01 | 4.67748555e+01 -2.42828573e+01 3.80527064e+01 3 -2.66587270e+01 1.67836328e+01 2.06390705e+01 | -2.66587270e+01 1.67836328e+01 2.06390705e+01 4 -3.34761958e+01 -8.50356585e+00 -3.30354489e+01 | -3.34761958e+01 -8.50356585e+00 -3.30354489e+01 5 1.33600673e+01 1.60027904e+01 -2.56563280e+01 | 1.33600673e+01 1.60027904e+01 -2.56563280e+01 6 4.67748555e+01 -2.42828573e+01 3.80527064e+01 | 4.67748555e+01 -2.42828573e+01 3.80527064e+01 7 -2.66587270e+01 1.67836328e+01 2.06390705e+01 | -2.66587270e+01 1.67836328e+01 2.06390705e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FFT (Configuration in file "config-CuZr-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)) = 8.154561873358322 2^p V(r_1,...,r_N) = 8.154561873358421 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 -2.44002906e+01 -1.98785364e+01 -8.55286762e+00 | -2.44002906e+01 -1.98785364e+01 -8.55286762e+00 1 1.89556219e+01 1.61234048e+01 -6.10089254e+00 | 1.89556219e+01 1.61234048e+01 -6.10089254e+00 2 2.26450933e+01 -1.93510297e+01 1.34604235e+01 | 2.26450933e+01 -1.93510297e+01 1.34604235e+01 3 -1.72004246e+01 2.31061614e+01 1.19333665e+00 | -1.72004246e+01 2.31061614e+01 1.19333665e+00 4 -2.44002906e+01 -1.98785364e+01 -8.55286762e+00 | -2.44002906e+01 -1.98785364e+01 -8.55286762e+00 5 1.89556219e+01 1.61234048e+01 -6.10089254e+00 | 1.89556219e+01 1.61234048e+01 -6.10089254e+00 6 2.26450933e+01 -1.93510297e+01 1.34604235e+01 | 2.26450933e+01 -1.93510297e+01 1.34604235e+01 7 -1.72004246e+01 2.31061614e+01 1.19333665e+00 | -1.72004246e+01 2.31061614e+01 1.19333665e+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.