!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LiuAdams_1998_AlMg__MO_019873715786_000 Supported species : Al Mg 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)) = 34.64472036843394 2^p V(r_1,...,r_N) = 34.64472036843409 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 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 | 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 1 -9.10050275e+00 3.40861749e+00 3.03740632e+00 | -9.10050275e+00 3.40861749e+00 3.03740632e+00 2 -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 | -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 3 6.75293996e+00 2.88304040e+00 2.99414058e+00 | 6.75293996e+00 2.88304040e+00 2.99414058e+00 4 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 | 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 5 -9.10050275e+00 3.40861749e+00 3.03740632e+00 | -9.10050275e+00 3.40861749e+00 3.03740632e+00 6 -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 | -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 7 6.75293996e+00 2.88304040e+00 2.99414058e+00 | 6.75293996e+00 2.88304040e+00 2.99414058e+00 8 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 | 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 9 -9.10050275e+00 3.40861749e+00 3.03740632e+00 | -9.10050275e+00 3.40861749e+00 3.03740632e+00 10 -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 | -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 11 6.75293996e+00 2.88304040e+00 2.99414058e+00 | 6.75293996e+00 2.88304040e+00 2.99414058e+00 12 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 | 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 13 -9.10050275e+00 3.40861749e+00 3.03740632e+00 | -9.10050275e+00 3.40861749e+00 3.03740632e+00 14 -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 | -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 15 6.75293996e+00 2.88304040e+00 2.99414058e+00 | 6.75293996e+00 2.88304040e+00 2.99414058e+00 16 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 | 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 17 -9.10050275e+00 3.40861749e+00 3.03740632e+00 | -9.10050275e+00 3.40861749e+00 3.03740632e+00 18 -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 | -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 19 6.75293996e+00 2.88304040e+00 2.99414058e+00 | 6.75293996e+00 2.88304040e+00 2.99414058e+00 20 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 | 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 21 -9.10050275e+00 3.40861749e+00 3.03740632e+00 | -9.10050275e+00 3.40861749e+00 3.03740632e+00 22 -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 | -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 23 6.75293996e+00 2.88304040e+00 2.99414058e+00 | 6.75293996e+00 2.88304040e+00 2.99414058e+00 24 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 | 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 25 -9.10050275e+00 3.40861749e+00 3.03740632e+00 | -9.10050275e+00 3.40861749e+00 3.03740632e+00 26 -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 | -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 27 6.75293996e+00 2.88304040e+00 2.99414058e+00 | 6.75293996e+00 2.88304040e+00 2.99414058e+00 28 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 | 3.56508299e+00 -5.59575217e+00 -2.25177091e+00 29 -9.10050275e+00 3.40861749e+00 3.03740632e+00 | -9.10050275e+00 3.40861749e+00 3.03740632e+00 30 -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 | -1.21752019e+00 -6.95905721e-01 -3.77977599e+00 31 6.75293996e+00 2.88304040e+00 2.99414058e+00 | 6.75293996e+00 2.88304040e+00 2.99414058e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42.79310860987337 2^p V(r_1,...,r_N) = 42.793108609873414 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 -4.46799260e+00 -2.21879930e+00 -1.35514852e+01 | -4.46799260e+00 -2.21879930e+00 -1.35514852e+01 1 5.17724927e+00 3.09058799e+00 -1.17729514e+01 | 5.17724927e+00 3.09058799e+00 -1.17729514e+01 2 2.28263881e+00 -5.32595510e+00 1.26346799e+01 | 2.28263881e+00 -5.32595510e+00 1.26346799e+01 3 -2.99189548e+00 4.45416641e+00 1.26897568e+01 | -2.99189548e+00 4.45416641e+00 1.26897568e+01 4 -4.46799260e+00 -2.21879930e+00 -1.35514852e+01 | -4.46799260e+00 -2.21879930e+00 -1.35514852e+01 5 5.17724927e+00 3.09058799e+00 -1.17729514e+01 | 5.17724927e+00 3.09058799e+00 -1.17729514e+01 6 2.28263881e+00 -5.32595510e+00 1.26346799e+01 | 2.28263881e+00 -5.32595510e+00 1.26346799e+01 7 -2.99189548e+00 4.45416641e+00 1.26897568e+01 | -2.99189548e+00 4.45416641e+00 1.26897568e+01 8 -4.46799260e+00 -2.21879930e+00 -1.35514852e+01 | -4.46799260e+00 -2.21879930e+00 -1.35514852e+01 9 5.17724927e+00 3.09058799e+00 -1.17729514e+01 | 5.17724927e+00 3.09058799e+00 -1.17729514e+01 10 2.28263881e+00 -5.32595510e+00 1.26346799e+01 | 2.28263881e+00 -5.32595510e+00 1.26346799e+01 11 -2.99189548e+00 4.45416641e+00 1.26897568e+01 | -2.99189548e+00 4.45416641e+00 1.26897568e+01 12 -4.46799260e+00 -2.21879930e+00 -1.35514852e+01 | -4.46799260e+00 -2.21879930e+00 -1.35514852e+01 13 5.17724927e+00 3.09058799e+00 -1.17729514e+01 | 5.17724927e+00 3.09058799e+00 -1.17729514e+01 14 2.28263881e+00 -5.32595510e+00 1.26346799e+01 | 2.28263881e+00 -5.32595510e+00 1.26346799e+01 15 -2.99189548e+00 4.45416641e+00 1.26897568e+01 | -2.99189548e+00 4.45416641e+00 1.26897568e+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)) = 73.25000631557458 2^p V(r_1,...,r_N) = 73.25000631557471 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 6.61077311e+00 -1.46879418e+01 -1.70215028e+00 | 6.61077311e+00 -1.46879418e+01 -1.70215028e+00 1 -7.46734321e+00 1.74101908e+01 -2.12311702e+00 | -7.46734321e+00 1.74101908e+01 -2.12311702e+00 2 -5.55457722e+00 -1.59593255e+01 4.01450017e+00 | -5.55457722e+00 -1.59593255e+01 4.01450017e+00 3 6.41114733e+00 1.32370764e+01 -1.89232868e-01 | 6.41114733e+00 1.32370764e+01 -1.89232868e-01 4 6.61077311e+00 -1.46879418e+01 -1.70215028e+00 | 6.61077311e+00 -1.46879418e+01 -1.70215028e+00 5 -7.46734321e+00 1.74101908e+01 -2.12311702e+00 | -7.46734321e+00 1.74101908e+01 -2.12311702e+00 6 -5.55457722e+00 -1.59593255e+01 4.01450017e+00 | -5.55457722e+00 -1.59593255e+01 4.01450017e+00 7 6.41114733e+00 1.32370764e+01 -1.89232868e-01 | 6.41114733e+00 1.32370764e+01 -1.89232868e-01 8 6.61077311e+00 -1.46879418e+01 -1.70215028e+00 | 6.61077311e+00 -1.46879418e+01 -1.70215028e+00 9 -7.46734321e+00 1.74101908e+01 -2.12311702e+00 | -7.46734321e+00 1.74101908e+01 -2.12311702e+00 10 -5.55457722e+00 -1.59593255e+01 4.01450017e+00 | -5.55457722e+00 -1.59593255e+01 4.01450017e+00 11 6.41114733e+00 1.32370764e+01 -1.89232868e-01 | 6.41114733e+00 1.32370764e+01 -1.89232868e-01 12 6.61077311e+00 -1.46879418e+01 -1.70215028e+00 | 6.61077311e+00 -1.46879418e+01 -1.70215028e+00 13 -7.46734321e+00 1.74101908e+01 -2.12311702e+00 | -7.46734321e+00 1.74101908e+01 -2.12311702e+00 14 -5.55457722e+00 -1.59593255e+01 4.01450017e+00 | -5.55457722e+00 -1.59593255e+01 4.01450017e+00 15 6.41114733e+00 1.32370764e+01 -1.89232868e-01 | 6.41114733e+00 1.32370764e+01 -1.89232868e-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)) = 28.9441781526854 2^p V(r_1,...,r_N) = 28.9441781526854 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 -6.32017826e+00 -1.31708511e+01 -1.23150391e+01 | -6.32017826e+00 -1.31708511e+01 -1.23150391e+01 1 5.50041031e+00 1.42850330e+01 -1.17682847e+01 | 5.50041031e+00 1.42850330e+01 -1.17682847e+01 2 4.92906433e+00 -1.10348022e+01 1.36595761e+01 | 4.92906433e+00 -1.10348022e+01 1.36595761e+01 3 -4.10929638e+00 9.92062017e+00 1.04237477e+01 | -4.10929638e+00 9.92062017e+00 1.04237477e+01 4 -6.32017826e+00 -1.31708511e+01 -1.23150391e+01 | -6.32017826e+00 -1.31708511e+01 -1.23150391e+01 5 5.50041031e+00 1.42850330e+01 -1.17682847e+01 | 5.50041031e+00 1.42850330e+01 -1.17682847e+01 6 4.92906433e+00 -1.10348022e+01 1.36595761e+01 | 4.92906433e+00 -1.10348022e+01 1.36595761e+01 7 -4.10929638e+00 9.92062017e+00 1.04237477e+01 | -4.10929638e+00 9.92062017e+00 1.04237477e+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)) = 85.83126026796828 2^p V(r_1,...,r_N) = 85.83126026796849 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 -1.36285152e+01 -3.60065706e+00 -4.92784502e+00 | -1.36285152e+01 -3.60065706e+00 -4.92784502e+00 1 1.21188355e+01 1.13297891e+00 -6.53433291e+00 | 1.21188355e+01 1.13297891e+00 -6.53433291e+00 2 1.76872178e+01 -3.28119890e+00 7.21504254e+00 | 1.76872178e+01 -3.28119890e+00 7.21504254e+00 3 -1.61775381e+01 5.74887705e+00 4.24713539e+00 | -1.61775381e+01 5.74887705e+00 4.24713539e+00 4 -1.36285152e+01 -3.60065706e+00 -4.92784502e+00 | -1.36285152e+01 -3.60065706e+00 -4.92784502e+00 5 1.21188355e+01 1.13297891e+00 -6.53433291e+00 | 1.21188355e+01 1.13297891e+00 -6.53433291e+00 6 1.76872178e+01 -3.28119890e+00 7.21504254e+00 | 1.76872178e+01 -3.28119890e+00 7.21504254e+00 7 -1.61775381e+01 5.74887705e+00 4.24713539e+00 | -1.61775381e+01 5.74887705e+00 4.24713539e+00 8 -1.36285152e+01 -3.60065706e+00 -4.92784502e+00 | -1.36285152e+01 -3.60065706e+00 -4.92784502e+00 9 1.21188355e+01 1.13297891e+00 -6.53433291e+00 | 1.21188355e+01 1.13297891e+00 -6.53433291e+00 10 1.76872178e+01 -3.28119890e+00 7.21504254e+00 | 1.76872178e+01 -3.28119890e+00 7.21504254e+00 11 -1.61775381e+01 5.74887705e+00 4.24713539e+00 | -1.61775381e+01 5.74887705e+00 4.24713539e+00 12 -1.36285152e+01 -3.60065706e+00 -4.92784502e+00 | -1.36285152e+01 -3.60065706e+00 -4.92784502e+00 13 1.21188355e+01 1.13297891e+00 -6.53433291e+00 | 1.21188355e+01 1.13297891e+00 -6.53433291e+00 14 1.76872178e+01 -3.28119890e+00 7.21504254e+00 | 1.76872178e+01 -3.28119890e+00 7.21504254e+00 15 -1.61775381e+01 5.74887705e+00 4.24713539e+00 | -1.61775381e+01 5.74887705e+00 4.24713539e+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)) = 37.961332676129786 2^p V(r_1,...,r_N) = 37.96133267612979 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 -1.31714922e+01 3.37378959e+00 -1.14224893e+01 | -1.31714922e+01 3.37378959e+00 -1.14224893e+01 1 1.36856273e+01 -4.60937292e+00 -1.39222856e+01 | 1.36856273e+01 -4.60937292e+00 -1.39222856e+01 2 1.16145250e+01 4.06023265e+00 1.39178756e+01 | 1.16145250e+01 4.06023265e+00 1.39178756e+01 3 -1.21286601e+01 -2.82464931e+00 1.14268993e+01 | -1.21286601e+01 -2.82464931e+00 1.14268993e+01 4 -1.31714922e+01 3.37378959e+00 -1.14224893e+01 | -1.31714922e+01 3.37378959e+00 -1.14224893e+01 5 1.36856273e+01 -4.60937292e+00 -1.39222856e+01 | 1.36856273e+01 -4.60937292e+00 -1.39222856e+01 6 1.16145250e+01 4.06023265e+00 1.39178756e+01 | 1.16145250e+01 4.06023265e+00 1.39178756e+01 7 -1.21286601e+01 -2.82464931e+00 1.14268993e+01 | -1.21286601e+01 -2.82464931e+00 1.14268993e+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)) = 33.63151309882716 2^p V(r_1,...,r_N) = 33.63151309882718 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 -1.55638537e+01 -1.30452947e+01 3.08464224e-02 | -1.55638537e+01 -1.30452947e+01 3.08464224e-02 1 1.63019842e+01 1.44553744e+01 2.62383729e-01 | 1.63019842e+01 1.44553744e+01 2.62383729e-01 2 1.34772752e+01 -1.45594808e+01 5.15105144e-01 | 1.34772752e+01 -1.45594808e+01 5.15105144e-01 3 -1.42154057e+01 1.31494010e+01 -8.08335296e-01 | -1.42154057e+01 1.31494010e+01 -8.08335296e-01 4 -1.55638537e+01 -1.30452947e+01 3.08464224e-02 | -1.55638537e+01 -1.30452947e+01 3.08464224e-02 5 1.63019842e+01 1.44553744e+01 2.62383729e-01 | 1.63019842e+01 1.44553744e+01 2.62383729e-01 6 1.34772752e+01 -1.45594808e+01 5.15105144e-01 | 1.34772752e+01 -1.45594808e+01 5.15105144e-01 7 -1.42154057e+01 1.31494010e+01 -8.08335296e-01 | -1.42154057e+01 1.31494010e+01 -8.08335296e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.324711641899402 2^p V(r_1,...,r_N) = 10.324711641899453 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 -4.11365018e+00 3.18661457e+00 -4.26762131e+00 | -4.11365018e+00 3.18661457e+00 -4.26762131e+00 1 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 | 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 2 3.87734132e+00 2.23835004e+00 3.84586897e+00 | 3.87734132e+00 2.23835004e+00 3.84586897e+00 3 -1.90267838e+00 -1.43390745e+00 1.35705622e+00 | -1.90267838e+00 -1.43390745e+00 1.35705622e+00 4 -4.11365018e+00 3.18661457e+00 -4.26762131e+00 | -4.11365018e+00 3.18661457e+00 -4.26762131e+00 5 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 | 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 6 3.87734132e+00 2.23835004e+00 3.84586897e+00 | 3.87734132e+00 2.23835004e+00 3.84586897e+00 7 -1.90267838e+00 -1.43390745e+00 1.35705622e+00 | -1.90267838e+00 -1.43390745e+00 1.35705622e+00 8 -4.11365018e+00 3.18661457e+00 -4.26762131e+00 | -4.11365018e+00 3.18661457e+00 -4.26762131e+00 9 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 | 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 10 3.87734132e+00 2.23835004e+00 3.84586897e+00 | 3.87734132e+00 2.23835004e+00 3.84586897e+00 11 -1.90267838e+00 -1.43390745e+00 1.35705622e+00 | -1.90267838e+00 -1.43390745e+00 1.35705622e+00 12 -4.11365018e+00 3.18661457e+00 -4.26762131e+00 | -4.11365018e+00 3.18661457e+00 -4.26762131e+00 13 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 | 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 14 3.87734132e+00 2.23835004e+00 3.84586897e+00 | 3.87734132e+00 2.23835004e+00 3.84586897e+00 15 -1.90267838e+00 -1.43390745e+00 1.35705622e+00 | -1.90267838e+00 -1.43390745e+00 1.35705622e+00 16 -4.11365018e+00 3.18661457e+00 -4.26762131e+00 | -4.11365018e+00 3.18661457e+00 -4.26762131e+00 17 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 | 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 18 3.87734132e+00 2.23835004e+00 3.84586897e+00 | 3.87734132e+00 2.23835004e+00 3.84586897e+00 19 -1.90267838e+00 -1.43390745e+00 1.35705622e+00 | -1.90267838e+00 -1.43390745e+00 1.35705622e+00 20 -4.11365018e+00 3.18661457e+00 -4.26762131e+00 | -4.11365018e+00 3.18661457e+00 -4.26762131e+00 21 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 | 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 22 3.87734132e+00 2.23835004e+00 3.84586897e+00 | 3.87734132e+00 2.23835004e+00 3.84586897e+00 23 -1.90267838e+00 -1.43390745e+00 1.35705622e+00 | -1.90267838e+00 -1.43390745e+00 1.35705622e+00 24 -4.11365018e+00 3.18661457e+00 -4.26762131e+00 | -4.11365018e+00 3.18661457e+00 -4.26762131e+00 25 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 | 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 26 3.87734132e+00 2.23835004e+00 3.84586897e+00 | 3.87734132e+00 2.23835004e+00 3.84586897e+00 27 -1.90267838e+00 -1.43390745e+00 1.35705622e+00 | -1.90267838e+00 -1.43390745e+00 1.35705622e+00 28 -4.11365018e+00 3.18661457e+00 -4.26762131e+00 | -4.11365018e+00 3.18661457e+00 -4.26762131e+00 29 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 | 2.13898725e+00 -3.99105717e+00 -9.35303882e-01 30 3.87734132e+00 2.23835004e+00 3.84586897e+00 | 3.87734132e+00 2.23835004e+00 3.84586897e+00 31 -1.90267838e+00 -1.43390745e+00 1.35705622e+00 | -1.90267838e+00 -1.43390745e+00 1.35705622e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-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)) = 112.59211125443457 2^p V(r_1,...,r_N) = 112.59211125443488 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 -8.66343663e-01 -1.57742884e+00 -1.13023685e+01 | -8.66343663e-01 -1.57742884e+00 -1.13023685e+01 1 1.60554852e-01 1.82779632e+00 -1.12477058e+01 | 1.60554852e-01 1.82779632e+00 -1.12477058e+01 2 6.40613424e-01 -1.35945660e+00 1.20837303e+01 | 6.40613424e-01 -1.35945660e+00 1.20837303e+01 3 6.51753867e-02 1.10908912e+00 1.04663440e+01 | 6.51753867e-02 1.10908912e+00 1.04663440e+01 4 -8.66343663e-01 -1.57742884e+00 -1.13023685e+01 | -8.66343663e-01 -1.57742884e+00 -1.13023685e+01 5 1.60554852e-01 1.82779632e+00 -1.12477058e+01 | 1.60554852e-01 1.82779632e+00 -1.12477058e+01 6 6.40613424e-01 -1.35945660e+00 1.20837303e+01 | 6.40613424e-01 -1.35945660e+00 1.20837303e+01 7 6.51753867e-02 1.10908912e+00 1.04663440e+01 | 6.51753867e-02 1.10908912e+00 1.04663440e+01 8 -8.66343663e-01 -1.57742884e+00 -1.13023685e+01 | -8.66343663e-01 -1.57742884e+00 -1.13023685e+01 9 1.60554852e-01 1.82779632e+00 -1.12477058e+01 | 1.60554852e-01 1.82779632e+00 -1.12477058e+01 10 6.40613424e-01 -1.35945660e+00 1.20837303e+01 | 6.40613424e-01 -1.35945660e+00 1.20837303e+01 11 6.51753867e-02 1.10908912e+00 1.04663440e+01 | 6.51753867e-02 1.10908912e+00 1.04663440e+01 12 -8.66343663e-01 -1.57742884e+00 -1.13023685e+01 | -8.66343663e-01 -1.57742884e+00 -1.13023685e+01 13 1.60554852e-01 1.82779632e+00 -1.12477058e+01 | 1.60554852e-01 1.82779632e+00 -1.12477058e+01 14 6.40613424e-01 -1.35945660e+00 1.20837303e+01 | 6.40613424e-01 -1.35945660e+00 1.20837303e+01 15 6.51753867e-02 1.10908912e+00 1.04663440e+01 | 6.51753867e-02 1.10908912e+00 1.04663440e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-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)) = 78.10854746113668 2^p V(r_1,...,r_N) = 78.10854746113682 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 -6.19636743e-01 -1.20838952e+01 -2.38457593e+00 | -6.19636743e-01 -1.20838952e+01 -2.38457593e+00 1 1.35339181e+00 8.94804033e+00 -7.46647949e-01 | 1.35339181e+00 8.94804033e+00 -7.46647949e-01 2 7.41376507e-01 -9.83802460e+00 1.39154129e+00 | 7.41376507e-01 -9.83802460e+00 1.39154129e+00 3 -1.47513157e+00 1.29738795e+01 1.73968258e+00 | -1.47513157e+00 1.29738795e+01 1.73968258e+00 4 -6.19636743e-01 -1.20838952e+01 -2.38457593e+00 | -6.19636743e-01 -1.20838952e+01 -2.38457593e+00 5 1.35339181e+00 8.94804033e+00 -7.46647949e-01 | 1.35339181e+00 8.94804033e+00 -7.46647949e-01 6 7.41376507e-01 -9.83802460e+00 1.39154129e+00 | 7.41376507e-01 -9.83802460e+00 1.39154129e+00 7 -1.47513157e+00 1.29738795e+01 1.73968258e+00 | -1.47513157e+00 1.29738795e+01 1.73968258e+00 8 -6.19636743e-01 -1.20838952e+01 -2.38457593e+00 | -6.19636743e-01 -1.20838952e+01 -2.38457593e+00 9 1.35339181e+00 8.94804033e+00 -7.46647949e-01 | 1.35339181e+00 8.94804033e+00 -7.46647949e-01 10 7.41376507e-01 -9.83802460e+00 1.39154129e+00 | 7.41376507e-01 -9.83802460e+00 1.39154129e+00 11 -1.47513157e+00 1.29738795e+01 1.73968258e+00 | -1.47513157e+00 1.29738795e+01 1.73968258e+00 12 -6.19636743e-01 -1.20838952e+01 -2.38457593e+00 | -6.19636743e-01 -1.20838952e+01 -2.38457593e+00 13 1.35339181e+00 8.94804033e+00 -7.46647949e-01 | 1.35339181e+00 8.94804033e+00 -7.46647949e-01 14 7.41376507e-01 -9.83802460e+00 1.39154129e+00 | 7.41376507e-01 -9.83802460e+00 1.39154129e+00 15 -1.47513157e+00 1.29738795e+01 1.73968258e+00 | -1.47513157e+00 1.29738795e+01 1.73968258e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-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)) = 30.873836146100363 2^p V(r_1,...,r_N) = 30.87383614610034 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 -5.21298586e-01 -7.75584473e+00 -8.89159839e+00 | -5.21298586e-01 -7.75584473e+00 -8.89159839e+00 1 4.28423374e-01 5.50244195e+00 -8.08160809e+00 | 4.28423374e-01 5.50244195e+00 -8.08160809e+00 2 2.09312781e+00 -8.02907574e+00 9.27539450e+00 | 2.09312781e+00 -8.02907574e+00 9.27539450e+00 3 -2.00025260e+00 1.02824785e+01 7.69781198e+00 | -2.00025260e+00 1.02824785e+01 7.69781198e+00 4 -5.21298586e-01 -7.75584473e+00 -8.89159839e+00 | -5.21298586e-01 -7.75584473e+00 -8.89159839e+00 5 4.28423374e-01 5.50244195e+00 -8.08160809e+00 | 4.28423374e-01 5.50244195e+00 -8.08160809e+00 6 2.09312781e+00 -8.02907574e+00 9.27539450e+00 | 2.09312781e+00 -8.02907574e+00 9.27539450e+00 7 -2.00025260e+00 1.02824785e+01 7.69781198e+00 | -2.00025260e+00 1.02824785e+01 7.69781198e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-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)) = 94.02229554781235 2^p V(r_1,...,r_N) = 94.02229554781248 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 -1.25668163e+01 -6.13603616e-01 -9.47533806e-01 | -1.25668163e+01 -6.13603616e-01 -9.47533806e-01 1 1.37241456e+01 1.38942107e-01 -1.53768081e+00 | 1.37241456e+01 1.38942107e-01 -1.53768081e+00 2 1.00223071e+01 1.05088948e+00 1.26225303e+00 | 1.00223071e+01 1.05088948e+00 1.26225303e+00 3 -1.11796365e+01 -5.76227973e-01 1.22296159e+00 | -1.11796365e+01 -5.76227973e-01 1.22296159e+00 4 -1.25668163e+01 -6.13603616e-01 -9.47533806e-01 | -1.25668163e+01 -6.13603616e-01 -9.47533806e-01 5 1.37241456e+01 1.38942107e-01 -1.53768081e+00 | 1.37241456e+01 1.38942107e-01 -1.53768081e+00 6 1.00223071e+01 1.05088948e+00 1.26225303e+00 | 1.00223071e+01 1.05088948e+00 1.26225303e+00 7 -1.11796365e+01 -5.76227973e-01 1.22296159e+00 | -1.11796365e+01 -5.76227973e-01 1.22296159e+00 8 -1.25668163e+01 -6.13603616e-01 -9.47533806e-01 | -1.25668163e+01 -6.13603616e-01 -9.47533806e-01 9 1.37241456e+01 1.38942107e-01 -1.53768081e+00 | 1.37241456e+01 1.38942107e-01 -1.53768081e+00 10 1.00223071e+01 1.05088948e+00 1.26225303e+00 | 1.00223071e+01 1.05088948e+00 1.26225303e+00 11 -1.11796365e+01 -5.76227973e-01 1.22296159e+00 | -1.11796365e+01 -5.76227973e-01 1.22296159e+00 12 -1.25668163e+01 -6.13603616e-01 -9.47533806e-01 | -1.25668163e+01 -6.13603616e-01 -9.47533806e-01 13 1.37241456e+01 1.38942107e-01 -1.53768081e+00 | 1.37241456e+01 1.38942107e-01 -1.53768081e+00 14 1.00223071e+01 1.05088948e+00 1.26225303e+00 | 1.00223071e+01 1.05088948e+00 1.26225303e+00 15 -1.11796365e+01 -5.76227973e-01 1.22296159e+00 | -1.11796365e+01 -5.76227973e-01 1.22296159e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-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)) = 28.44540446589007 2^p V(r_1,...,r_N) = 28.44540446589007 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 -8.20080886e+00 5.81076822e-01 -7.97787337e+00 | -8.20080886e+00 5.81076822e-01 -7.97787337e+00 1 6.73767830e+00 2.39205030e-01 -9.50975520e+00 | 6.73767830e+00 2.39205030e-01 -9.50975520e+00 2 1.00293112e+01 -1.80316088e+00 7.79435633e+00 | 1.00293112e+01 -1.80316088e+00 7.79435633e+00 3 -8.56618067e+00 9.82879031e-01 9.69327225e+00 | -8.56618067e+00 9.82879031e-01 9.69327225e+00 4 -8.20080886e+00 5.81076822e-01 -7.97787337e+00 | -8.20080886e+00 5.81076822e-01 -7.97787337e+00 5 6.73767830e+00 2.39205030e-01 -9.50975520e+00 | 6.73767830e+00 2.39205030e-01 -9.50975520e+00 6 1.00293112e+01 -1.80316088e+00 7.79435633e+00 | 1.00293112e+01 -1.80316088e+00 7.79435633e+00 7 -8.56618067e+00 9.82879031e-01 9.69327225e+00 | -8.56618067e+00 9.82879031e-01 9.69327225e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-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)) = 19.09849962922409 2^p V(r_1,...,r_N) = 19.09849962922408 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 -8.03860124e+00 -8.69507790e+00 -5.83715931e-01 | -8.03860124e+00 -8.69507790e+00 -5.83715931e-01 1 7.67348000e+00 8.22755169e+00 -1.90631307e+00 | 7.67348000e+00 8.22755169e+00 -1.90631307e+00 2 9.17501823e+00 -7.90141616e+00 1.11422050e+00 | 9.17501823e+00 -7.90141616e+00 1.11422050e+00 3 -8.80989699e+00 8.36894237e+00 1.37580850e+00 | -8.80989699e+00 8.36894237e+00 1.37580850e+00 4 -8.03860124e+00 -8.69507790e+00 -5.83715931e-01 | -8.03860124e+00 -8.69507790e+00 -5.83715931e-01 5 7.67348000e+00 8.22755169e+00 -1.90631307e+00 | 7.67348000e+00 8.22755169e+00 -1.90631307e+00 6 9.17501823e+00 -7.90141616e+00 1.11422050e+00 | 9.17501823e+00 -7.90141616e+00 1.11422050e+00 7 -8.80989699e+00 8.36894237e+00 1.37580850e+00 | -8.80989699e+00 8.36894237e+00 1.37580850e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = TTT (Configuration in file "config-AlMg-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)) = 11.513404286171367 2^p V(r_1,...,r_N) = 11.513404286171482 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 -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 | -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 1 -1.71241989e+00 4.35343059e+00 -6.21798496e+00 | -1.71241989e+00 4.35343059e+00 -6.21798496e+00 2 -1.72192066e+00 -2.30276299e+00 5.59684969e+00 | -1.72192066e+00 -2.30276299e+00 5.59684969e+00 3 4.74016348e+00 3.65203587e+00 6.78890797e+00 | 4.74016348e+00 3.65203587e+00 6.78890797e+00 4 -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 | -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 5 -1.71241989e+00 4.35343059e+00 -6.21798496e+00 | -1.71241989e+00 4.35343059e+00 -6.21798496e+00 6 -1.72192066e+00 -2.30276299e+00 5.59684969e+00 | -1.72192066e+00 -2.30276299e+00 5.59684969e+00 7 4.74016348e+00 3.65203587e+00 6.78890797e+00 | 4.74016348e+00 3.65203587e+00 6.78890797e+00 8 -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 | -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 9 -1.71241989e+00 4.35343059e+00 -6.21798496e+00 | -1.71241989e+00 4.35343059e+00 -6.21798496e+00 10 -1.72192066e+00 -2.30276299e+00 5.59684969e+00 | -1.72192066e+00 -2.30276299e+00 5.59684969e+00 11 4.74016348e+00 3.65203587e+00 6.78890797e+00 | 4.74016348e+00 3.65203587e+00 6.78890797e+00 12 -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 | -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 13 -1.71241989e+00 4.35343059e+00 -6.21798496e+00 | -1.71241989e+00 4.35343059e+00 -6.21798496e+00 14 -1.72192066e+00 -2.30276299e+00 5.59684969e+00 | -1.72192066e+00 -2.30276299e+00 5.59684969e+00 15 4.74016348e+00 3.65203587e+00 6.78890797e+00 | 4.74016348e+00 3.65203587e+00 6.78890797e+00 16 -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 | -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 17 -1.71241989e+00 4.35343059e+00 -6.21798496e+00 | -1.71241989e+00 4.35343059e+00 -6.21798496e+00 18 -1.72192066e+00 -2.30276299e+00 5.59684969e+00 | -1.72192066e+00 -2.30276299e+00 5.59684969e+00 19 4.74016348e+00 3.65203587e+00 6.78890797e+00 | 4.74016348e+00 3.65203587e+00 6.78890797e+00 20 -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 | -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 21 -1.71241989e+00 4.35343059e+00 -6.21798496e+00 | -1.71241989e+00 4.35343059e+00 -6.21798496e+00 22 -1.72192066e+00 -2.30276299e+00 5.59684969e+00 | -1.72192066e+00 -2.30276299e+00 5.59684969e+00 23 4.74016348e+00 3.65203587e+00 6.78890797e+00 | 4.74016348e+00 3.65203587e+00 6.78890797e+00 24 -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 | -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 25 -1.71241989e+00 4.35343059e+00 -6.21798496e+00 | -1.71241989e+00 4.35343059e+00 -6.21798496e+00 26 -1.72192066e+00 -2.30276299e+00 5.59684969e+00 | -1.72192066e+00 -2.30276299e+00 5.59684969e+00 27 4.74016348e+00 3.65203587e+00 6.78890797e+00 | 4.74016348e+00 3.65203587e+00 6.78890797e+00 28 -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 | -1.30582293e+00 -5.70270347e+00 -6.16777270e+00 29 -1.71241989e+00 4.35343059e+00 -6.21798496e+00 | -1.71241989e+00 4.35343059e+00 -6.21798496e+00 30 -1.72192066e+00 -2.30276299e+00 5.59684969e+00 | -1.72192066e+00 -2.30276299e+00 5.59684969e+00 31 4.74016348e+00 3.65203587e+00 6.78890797e+00 | 4.74016348e+00 3.65203587e+00 6.78890797e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = TTF (Configuration in file "config-AlMg-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)) = 90.49630885925346 2^p V(r_1,...,r_N) = 90.4963088592537 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 2.32218427e-02 -2.96934412e+00 -1.33440740e+01 | 2.32218427e-02 -2.96934412e+00 -1.33440740e+01 1 1.36329492e+00 7.16805080e-01 -8.51529266e+00 | 1.36329492e+00 7.16805080e-01 -8.51529266e+00 2 4.01722392e+00 -2.39566406e-01 1.16733739e+01 | 4.01722392e+00 -2.39566406e-01 1.16733739e+01 3 -5.40374068e+00 2.49210545e+00 1.01859927e+01 | -5.40374068e+00 2.49210545e+00 1.01859927e+01 4 2.32218427e-02 -2.96934412e+00 -1.33440740e+01 | 2.32218427e-02 -2.96934412e+00 -1.33440740e+01 5 1.36329492e+00 7.16805080e-01 -8.51529266e+00 | 1.36329492e+00 7.16805080e-01 -8.51529266e+00 6 4.01722392e+00 -2.39566406e-01 1.16733739e+01 | 4.01722392e+00 -2.39566406e-01 1.16733739e+01 7 -5.40374068e+00 2.49210545e+00 1.01859927e+01 | -5.40374068e+00 2.49210545e+00 1.01859927e+01 8 2.32218427e-02 -2.96934412e+00 -1.33440740e+01 | 2.32218427e-02 -2.96934412e+00 -1.33440740e+01 9 1.36329492e+00 7.16805080e-01 -8.51529266e+00 | 1.36329492e+00 7.16805080e-01 -8.51529266e+00 10 4.01722392e+00 -2.39566406e-01 1.16733739e+01 | 4.01722392e+00 -2.39566406e-01 1.16733739e+01 11 -5.40374068e+00 2.49210545e+00 1.01859927e+01 | -5.40374068e+00 2.49210545e+00 1.01859927e+01 12 2.32218427e-02 -2.96934412e+00 -1.33440740e+01 | 2.32218427e-02 -2.96934412e+00 -1.33440740e+01 13 1.36329492e+00 7.16805080e-01 -8.51529266e+00 | 1.36329492e+00 7.16805080e-01 -8.51529266e+00 14 4.01722392e+00 -2.39566406e-01 1.16733739e+01 | 4.01722392e+00 -2.39566406e-01 1.16733739e+01 15 -5.40374068e+00 2.49210545e+00 1.01859927e+01 | -5.40374068e+00 2.49210545e+00 1.01859927e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = TFT (Configuration in file "config-AlMg-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)) = 93.41208367795116 2^p V(r_1,...,r_N) = 93.41208367795134 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 -6.31773441e-01 -1.20257892e+01 1.95680802e-01 | -6.31773441e-01 -1.20257892e+01 1.95680802e-01 1 4.39610355e-01 1.77081174e+01 5.71216801e-01 | 4.39610355e-01 1.77081174e+01 5.71216801e-01 2 -9.88898166e-01 -1.56444448e+01 8.85947715e-02 | -9.88898166e-01 -1.56444448e+01 8.85947715e-02 3 1.18106125e+00 9.96211667e+00 -8.55492375e-01 | 1.18106125e+00 9.96211667e+00 -8.55492375e-01 4 -6.31773441e-01 -1.20257892e+01 1.95680802e-01 | -6.31773441e-01 -1.20257892e+01 1.95680802e-01 5 4.39610355e-01 1.77081174e+01 5.71216801e-01 | 4.39610355e-01 1.77081174e+01 5.71216801e-01 6 -9.88898166e-01 -1.56444448e+01 8.85947715e-02 | -9.88898166e-01 -1.56444448e+01 8.85947715e-02 7 1.18106125e+00 9.96211667e+00 -8.55492375e-01 | 1.18106125e+00 9.96211667e+00 -8.55492375e-01 8 -6.31773441e-01 -1.20257892e+01 1.95680802e-01 | -6.31773441e-01 -1.20257892e+01 1.95680802e-01 9 4.39610355e-01 1.77081174e+01 5.71216801e-01 | 4.39610355e-01 1.77081174e+01 5.71216801e-01 10 -9.88898166e-01 -1.56444448e+01 8.85947715e-02 | -9.88898166e-01 -1.56444448e+01 8.85947715e-02 11 1.18106125e+00 9.96211667e+00 -8.55492375e-01 | 1.18106125e+00 9.96211667e+00 -8.55492375e-01 12 -6.31773441e-01 -1.20257892e+01 1.95680802e-01 | -6.31773441e-01 -1.20257892e+01 1.95680802e-01 13 4.39610355e-01 1.77081174e+01 5.71216801e-01 | 4.39610355e-01 1.77081174e+01 5.71216801e-01 14 -9.88898166e-01 -1.56444448e+01 8.85947715e-02 | -9.88898166e-01 -1.56444448e+01 8.85947715e-02 15 1.18106125e+00 9.96211667e+00 -8.55492375e-01 | 1.18106125e+00 9.96211667e+00 -8.55492375e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = TFF (Configuration in file "config-AlMg-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)) = 24.748095702770783 2^p V(r_1,...,r_N) = 24.748095702770787 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 -1.90595850e+00 -9.37751793e+00 -9.45219740e+00 | -1.90595850e+00 -9.37751793e+00 -9.45219740e+00 1 1.59430765e+00 9.69868407e+00 -1.02332471e+01 | 1.59430765e+00 9.69868407e+00 -1.02332471e+01 2 1.53934078e+00 -1.14345023e+01 9.49126391e+00 | 1.53934078e+00 -1.14345023e+01 9.49126391e+00 3 -1.22768993e+00 1.11133362e+01 1.01941806e+01 | -1.22768993e+00 1.11133362e+01 1.01941806e+01 4 -1.90595850e+00 -9.37751793e+00 -9.45219740e+00 | -1.90595850e+00 -9.37751793e+00 -9.45219740e+00 5 1.59430765e+00 9.69868407e+00 -1.02332471e+01 | 1.59430765e+00 9.69868407e+00 -1.02332471e+01 6 1.53934078e+00 -1.14345023e+01 9.49126391e+00 | 1.53934078e+00 -1.14345023e+01 9.49126391e+00 7 -1.22768993e+00 1.11133362e+01 1.01941806e+01 | -1.22768993e+00 1.11133362e+01 1.01941806e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = FTT (Configuration in file "config-AlMg-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)) = 77.82806492486866 2^p V(r_1,...,r_N) = 77.82806492486878 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 -1.22261598e+01 2.02225461e+00 -1.67314770e+00 | -1.22261598e+01 2.02225461e+00 -1.67314770e+00 1 1.13876965e+01 -9.34095702e-01 -2.79742935e+00 | 1.13876965e+01 -9.34095702e-01 -2.79742935e+00 2 1.44014308e+01 2.76565821e+00 2.52261269e+00 | 1.44014308e+01 2.76565821e+00 2.52261269e+00 3 -1.35629675e+01 -3.85381712e+00 1.94796436e+00 | -1.35629675e+01 -3.85381712e+00 1.94796436e+00 4 -1.22261598e+01 2.02225461e+00 -1.67314770e+00 | -1.22261598e+01 2.02225461e+00 -1.67314770e+00 5 1.13876965e+01 -9.34095702e-01 -2.79742935e+00 | 1.13876965e+01 -9.34095702e-01 -2.79742935e+00 6 1.44014308e+01 2.76565821e+00 2.52261269e+00 | 1.44014308e+01 2.76565821e+00 2.52261269e+00 7 -1.35629675e+01 -3.85381712e+00 1.94796436e+00 | -1.35629675e+01 -3.85381712e+00 1.94796436e+00 8 -1.22261598e+01 2.02225461e+00 -1.67314770e+00 | -1.22261598e+01 2.02225461e+00 -1.67314770e+00 9 1.13876965e+01 -9.34095702e-01 -2.79742935e+00 | 1.13876965e+01 -9.34095702e-01 -2.79742935e+00 10 1.44014308e+01 2.76565821e+00 2.52261269e+00 | 1.44014308e+01 2.76565821e+00 2.52261269e+00 11 -1.35629675e+01 -3.85381712e+00 1.94796436e+00 | -1.35629675e+01 -3.85381712e+00 1.94796436e+00 12 -1.22261598e+01 2.02225461e+00 -1.67314770e+00 | -1.22261598e+01 2.02225461e+00 -1.67314770e+00 13 1.13876965e+01 -9.34095702e-01 -2.79742935e+00 | 1.13876965e+01 -9.34095702e-01 -2.79742935e+00 14 1.44014308e+01 2.76565821e+00 2.52261269e+00 | 1.44014308e+01 2.76565821e+00 2.52261269e+00 15 -1.35629675e+01 -3.85381712e+00 1.94796436e+00 | -1.35629675e+01 -3.85381712e+00 1.94796436e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = FTF (Configuration in file "config-AlMg-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)) = 17.59108674147312 2^p V(r_1,...,r_N) = 17.591086741473113 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 -8.05083782e+00 -8.76098785e-01 -1.09870281e+01 | -8.05083782e+00 -8.76098785e-01 -1.09870281e+01 1 8.83708360e+00 1.01770658e+00 -8.55208135e+00 | 8.83708360e+00 1.01770658e+00 -8.55208135e+00 2 9.69668461e+00 -2.36878368e+00 9.11727730e+00 | 9.69668461e+00 -2.36878368e+00 9.11727730e+00 3 -1.04829304e+01 2.22717588e+00 1.04218322e+01 | -1.04829304e+01 2.22717588e+00 1.04218322e+01 4 -8.05083782e+00 -8.76098785e-01 -1.09870281e+01 | -8.05083782e+00 -8.76098785e-01 -1.09870281e+01 5 8.83708360e+00 1.01770658e+00 -8.55208135e+00 | 8.83708360e+00 1.01770658e+00 -8.55208135e+00 6 9.69668461e+00 -2.36878368e+00 9.11727730e+00 | 9.69668461e+00 -2.36878368e+00 9.11727730e+00 7 -1.04829304e+01 2.22717588e+00 1.04218322e+01 | -1.04829304e+01 2.22717588e+00 1.04218322e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = FFT (Configuration in file "config-AlMg-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)) = 17.244838947561693 2^p V(r_1,...,r_N) = 17.244838947561686 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.85340469e+00 -9.34064890e+00 -2.01160165e+00 | -9.85340469e+00 -9.34064890e+00 -2.01160165e+00 1 9.49261448e+00 8.56536654e+00 -1.73358513e+00 | 9.49261448e+00 8.56536654e+00 -1.73358513e+00 2 9.98696393e+00 -1.03747004e+01 2.01487358e+00 | 9.98696393e+00 -1.03747004e+01 2.01487358e+00 3 -9.62617373e+00 1.11499828e+01 1.73031320e+00 | -9.62617373e+00 1.11499828e+01 1.73031320e+00 4 -9.85340469e+00 -9.34064890e+00 -2.01160165e+00 | -9.85340469e+00 -9.34064890e+00 -2.01160165e+00 5 9.49261448e+00 8.56536654e+00 -1.73358513e+00 | 9.49261448e+00 8.56536654e+00 -1.73358513e+00 6 9.98696393e+00 -1.03747004e+01 2.01487358e+00 | 9.98696393e+00 -1.03747004e+01 2.01487358e+00 7 -9.62617373e+00 1.11499828e+01 1.73031320e+00 | -9.62617373e+00 1.11499828e+01 1.73031320e+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.