!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mendelev_2019_CuZr__MO_945018740343_000 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)) = 25.936536091698656 2^p V(r_1,...,r_N) = 25.936536091820752 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 2.25103055e+01 -2.54183113e+01 3.62082246e-01 | 2.25103055e+01 -2.54183113e+01 3.62082246e-01 1 -3.10476993e+01 2.33131155e+01 -4.66153827e+00 | -3.10476993e+01 2.33131155e+01 -4.66153827e+00 2 -2.58056200e-01 -1.71309366e+00 1.47344490e+00 | -2.58056200e-01 -1.71309366e+00 1.47344490e+00 3 8.79544998e+00 3.81828954e+00 2.82601112e+00 | 8.79544998e+00 3.81828954e+00 2.82601112e+00 4 2.25103055e+01 -2.54183113e+01 3.62082246e-01 | 2.25103055e+01 -2.54183113e+01 3.62082246e-01 5 -3.10476993e+01 2.33131155e+01 -4.66153827e+00 | -3.10476993e+01 2.33131155e+01 -4.66153827e+00 6 -2.58056200e-01 -1.71309366e+00 1.47344490e+00 | -2.58056200e-01 -1.71309366e+00 1.47344490e+00 7 8.79544998e+00 3.81828954e+00 2.82601112e+00 | 8.79544998e+00 3.81828954e+00 2.82601112e+00 8 2.25103055e+01 -2.54183113e+01 3.62082246e-01 | 2.25103055e+01 -2.54183113e+01 3.62082246e-01 9 -3.10476993e+01 2.33131155e+01 -4.66153827e+00 | -3.10476993e+01 2.33131155e+01 -4.66153827e+00 10 -2.58056200e-01 -1.71309366e+00 1.47344490e+00 | -2.58056200e-01 -1.71309366e+00 1.47344490e+00 11 8.79544998e+00 3.81828954e+00 2.82601112e+00 | 8.79544998e+00 3.81828954e+00 2.82601112e+00 12 2.25103055e+01 -2.54183113e+01 3.62082246e-01 | 2.25103055e+01 -2.54183113e+01 3.62082246e-01 13 -3.10476993e+01 2.33131155e+01 -4.66153827e+00 | -3.10476993e+01 2.33131155e+01 -4.66153827e+00 14 -2.58056200e-01 -1.71309366e+00 1.47344490e+00 | -2.58056200e-01 -1.71309366e+00 1.47344490e+00 15 8.79544998e+00 3.81828954e+00 2.82601112e+00 | 8.79544998e+00 3.81828954e+00 2.82601112e+00 16 2.25103055e+01 -2.54183113e+01 3.62082246e-01 | 2.25103055e+01 -2.54183113e+01 3.62082246e-01 17 -3.10476993e+01 2.33131155e+01 -4.66153827e+00 | -3.10476993e+01 2.33131155e+01 -4.66153827e+00 18 -2.58056200e-01 -1.71309366e+00 1.47344490e+00 | -2.58056200e-01 -1.71309366e+00 1.47344490e+00 19 8.79544998e+00 3.81828954e+00 2.82601112e+00 | 8.79544998e+00 3.81828954e+00 2.82601112e+00 20 2.25103055e+01 -2.54183113e+01 3.62082246e-01 | 2.25103055e+01 -2.54183113e+01 3.62082246e-01 21 -3.10476993e+01 2.33131155e+01 -4.66153827e+00 | -3.10476993e+01 2.33131155e+01 -4.66153827e+00 22 -2.58056200e-01 -1.71309366e+00 1.47344490e+00 | -2.58056200e-01 -1.71309366e+00 1.47344490e+00 23 8.79544998e+00 3.81828954e+00 2.82601112e+00 | 8.79544998e+00 3.81828954e+00 2.82601112e+00 24 2.25103055e+01 -2.54183113e+01 3.62082246e-01 | 2.25103055e+01 -2.54183113e+01 3.62082246e-01 25 -3.10476993e+01 2.33131155e+01 -4.66153827e+00 | -3.10476993e+01 2.33131155e+01 -4.66153827e+00 26 -2.58056200e-01 -1.71309366e+00 1.47344490e+00 | -2.58056200e-01 -1.71309366e+00 1.47344490e+00 27 8.79544998e+00 3.81828954e+00 2.82601112e+00 | 8.79544998e+00 3.81828954e+00 2.82601112e+00 28 2.25103055e+01 -2.54183113e+01 3.62082246e-01 | 2.25103055e+01 -2.54183113e+01 3.62082246e-01 29 -3.10476993e+01 2.33131155e+01 -4.66153827e+00 | -3.10476993e+01 2.33131155e+01 -4.66153827e+00 30 -2.58056200e-01 -1.71309366e+00 1.47344490e+00 | -2.58056200e-01 -1.71309366e+00 1.47344490e+00 31 8.79544998e+00 3.81828954e+00 2.82601112e+00 | 8.79544998e+00 3.81828954e+00 2.82601112e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26.076191014977862 2^p V(r_1,...,r_N) = 26.07619101494991 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 3.29805954e+01 5.07577617e+01 -2.79841051e+01 | 3.29805954e+01 5.07577617e+01 -2.79841051e+01 1 -4.56712692e+01 -2.92778925e+01 -2.08659748e+01 | -4.56712692e+01 -2.92778925e+01 -2.08659748e+01 2 -1.29721508e+01 -1.27448777e+01 7.07878244e+00 | -1.29721508e+01 -1.27448777e+01 7.07878244e+00 3 2.56628245e+01 -8.73499159e+00 4.17712975e+01 | 2.56628245e+01 -8.73499159e+00 4.17712975e+01 4 3.29805954e+01 5.07577617e+01 -2.79841051e+01 | 3.29805954e+01 5.07577617e+01 -2.79841051e+01 5 -4.56712692e+01 -2.92778925e+01 -2.08659748e+01 | -4.56712692e+01 -2.92778925e+01 -2.08659748e+01 6 -1.29721508e+01 -1.27448777e+01 7.07878244e+00 | -1.29721508e+01 -1.27448777e+01 7.07878244e+00 7 2.56628245e+01 -8.73499159e+00 4.17712975e+01 | 2.56628245e+01 -8.73499159e+00 4.17712975e+01 8 3.29805954e+01 5.07577617e+01 -2.79841051e+01 | 3.29805954e+01 5.07577617e+01 -2.79841051e+01 9 -4.56712692e+01 -2.92778925e+01 -2.08659748e+01 | -4.56712692e+01 -2.92778925e+01 -2.08659748e+01 10 -1.29721508e+01 -1.27448777e+01 7.07878244e+00 | -1.29721508e+01 -1.27448777e+01 7.07878244e+00 11 2.56628245e+01 -8.73499159e+00 4.17712975e+01 | 2.56628245e+01 -8.73499159e+00 4.17712975e+01 12 3.29805954e+01 5.07577617e+01 -2.79841051e+01 | 3.29805954e+01 5.07577617e+01 -2.79841051e+01 13 -4.56712692e+01 -2.92778925e+01 -2.08659748e+01 | -4.56712692e+01 -2.92778925e+01 -2.08659748e+01 14 -1.29721508e+01 -1.27448777e+01 7.07878244e+00 | -1.29721508e+01 -1.27448777e+01 7.07878244e+00 15 2.56628245e+01 -8.73499159e+00 4.17712975e+01 | 2.56628245e+01 -8.73499159e+00 4.17712975e+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)) = 4.471647019485708 2^p V(r_1,...,r_N) = 4.471647019494912 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 1.58795480e+01 -1.72922253e+01 -2.31180592e+01 | 1.58795480e+01 -1.72922253e+01 -2.31180592e+01 1 -1.36156966e+01 1.04861195e+01 -4.33479450e+00 | -1.36156966e+01 1.04861195e+01 -4.33479450e+00 2 -3.04136902e+01 -2.58278534e+01 7.38227011e+00 | -3.04136902e+01 -2.58278534e+01 7.38227011e+00 3 2.81498388e+01 3.26339591e+01 2.00705836e+01 | 2.81498388e+01 3.26339591e+01 2.00705836e+01 4 1.58795480e+01 -1.72922253e+01 -2.31180592e+01 | 1.58795480e+01 -1.72922253e+01 -2.31180592e+01 5 -1.36156966e+01 1.04861195e+01 -4.33479450e+00 | -1.36156966e+01 1.04861195e+01 -4.33479450e+00 6 -3.04136902e+01 -2.58278534e+01 7.38227011e+00 | -3.04136902e+01 -2.58278534e+01 7.38227011e+00 7 2.81498388e+01 3.26339591e+01 2.00705836e+01 | 2.81498388e+01 3.26339591e+01 2.00705836e+01 8 1.58795480e+01 -1.72922253e+01 -2.31180592e+01 | 1.58795480e+01 -1.72922253e+01 -2.31180592e+01 9 -1.36156966e+01 1.04861195e+01 -4.33479450e+00 | -1.36156966e+01 1.04861195e+01 -4.33479450e+00 10 -3.04136902e+01 -2.58278534e+01 7.38227011e+00 | -3.04136902e+01 -2.58278534e+01 7.38227011e+00 11 2.81498388e+01 3.26339591e+01 2.00705836e+01 | 2.81498388e+01 3.26339591e+01 2.00705836e+01 12 1.58795480e+01 -1.72922253e+01 -2.31180592e+01 | 1.58795480e+01 -1.72922253e+01 -2.31180592e+01 13 -1.36156966e+01 1.04861195e+01 -4.33479450e+00 | -1.36156966e+01 1.04861195e+01 -4.33479450e+00 14 -3.04136902e+01 -2.58278534e+01 7.38227011e+00 | -3.04136902e+01 -2.58278534e+01 7.38227011e+00 15 2.81498388e+01 3.26339591e+01 2.00705836e+01 | 2.81498388e+01 3.26339591e+01 2.00705836e+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)) = -7.317571979160812 2^p V(r_1,...,r_N) = -7.317571979169977 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 6.88066205e+00 -1.54781955e+01 -8.72270703e+00 | 6.88066205e+00 -1.54781955e+01 -8.72270703e+00 1 -1.10972341e+01 1.03827191e+01 -6.54541187e+00 | -1.10972341e+01 1.03827191e+01 -6.54541187e+00 2 -1.54462104e+01 -1.50475296e+01 5.70439110e+00 | -1.54462104e+01 -1.50475296e+01 5.70439110e+00 3 1.96627824e+01 2.01430059e+01 9.56372780e+00 | 1.96627824e+01 2.01430059e+01 9.56372780e+00 4 6.88066205e+00 -1.54781955e+01 -8.72270703e+00 | 6.88066205e+00 -1.54781955e+01 -8.72270703e+00 5 -1.10972341e+01 1.03827191e+01 -6.54541187e+00 | -1.10972341e+01 1.03827191e+01 -6.54541187e+00 6 -1.54462104e+01 -1.50475296e+01 5.70439110e+00 | -1.54462104e+01 -1.50475296e+01 5.70439110e+00 7 1.96627824e+01 2.01430059e+01 9.56372780e+00 | 1.96627824e+01 2.01430059e+01 9.56372780e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.527424875939662 2^p V(r_1,...,r_N) = 7.527424875884354 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 -5.69048544e+00 -8.08554427e+00 -7.01271315e+00 | -5.69048544e+00 -8.08554427e+00 -7.01271315e+00 1 3.91665158e-01 -3.41246719e+01 3.46805733e+01 | 3.91665158e-01 -3.41246719e+01 3.46805733e+01 2 1.20846400e+01 3.53100848e+01 -3.68388856e+01 | 1.20846400e+01 3.53100848e+01 -3.68388856e+01 3 -6.78581969e+00 6.90013138e+00 9.17102543e+00 | -6.78581969e+00 6.90013138e+00 9.17102543e+00 4 -5.69048544e+00 -8.08554427e+00 -7.01271315e+00 | -5.69048544e+00 -8.08554427e+00 -7.01271315e+00 5 3.91665158e-01 -3.41246719e+01 3.46805733e+01 | 3.91665158e-01 -3.41246719e+01 3.46805733e+01 6 1.20846400e+01 3.53100848e+01 -3.68388856e+01 | 1.20846400e+01 3.53100848e+01 -3.68388856e+01 7 -6.78581969e+00 6.90013138e+00 9.17102543e+00 | -6.78581969e+00 6.90013138e+00 9.17102543e+00 8 -5.69048544e+00 -8.08554427e+00 -7.01271315e+00 | -5.69048544e+00 -8.08554427e+00 -7.01271315e+00 9 3.91665158e-01 -3.41246719e+01 3.46805733e+01 | 3.91665158e-01 -3.41246719e+01 3.46805733e+01 10 1.20846400e+01 3.53100848e+01 -3.68388856e+01 | 1.20846400e+01 3.53100848e+01 -3.68388856e+01 11 -6.78581969e+00 6.90013138e+00 9.17102543e+00 | -6.78581969e+00 6.90013138e+00 9.17102543e+00 12 -5.69048544e+00 -8.08554427e+00 -7.01271315e+00 | -5.69048544e+00 -8.08554427e+00 -7.01271315e+00 13 3.91665158e-01 -3.41246719e+01 3.46805733e+01 | 3.91665158e-01 -3.41246719e+01 3.46805733e+01 14 1.20846400e+01 3.53100848e+01 -3.68388856e+01 | 1.20846400e+01 3.53100848e+01 -3.68388856e+01 15 -6.78581969e+00 6.90013138e+00 9.17102543e+00 | -6.78581969e+00 6.90013138e+00 9.17102543e+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)) = 0.4752589339230353 2^p V(r_1,...,r_N) = 0.4752589339063573 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 -3.28879810e+01 -5.37695257e-01 -2.56788051e+01 | -3.28879810e+01 -5.37695257e-01 -2.56788051e+01 1 9.03906251e+00 8.69054591e+00 -9.70498462e+00 | 9.03906251e+00 8.69054591e+00 -9.70498462e+00 2 3.75928455e+01 3.06355021e+00 2.88133487e+01 | 3.75928455e+01 3.06355021e+00 2.88133487e+01 3 -1.37439271e+01 -1.12164009e+01 6.57044106e+00 | -1.37439271e+01 -1.12164009e+01 6.57044106e+00 4 -3.28879810e+01 -5.37695257e-01 -2.56788051e+01 | -3.28879810e+01 -5.37695257e-01 -2.56788051e+01 5 9.03906251e+00 8.69054591e+00 -9.70498462e+00 | 9.03906251e+00 8.69054591e+00 -9.70498462e+00 6 3.75928455e+01 3.06355021e+00 2.88133487e+01 | 3.75928455e+01 3.06355021e+00 2.88133487e+01 7 -1.37439271e+01 -1.12164009e+01 6.57044106e+00 | -1.37439271e+01 -1.12164009e+01 6.57044106e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.194451209441233 2^p V(r_1,...,r_N) = 31.194451209446825 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 -4.11697268e+01 -1.67784764e+01 4.50960461e+01 | -4.11697268e+01 -1.67784764e+01 4.50960461e+01 1 2.88606841e+01 1.97866823e+01 -2.66926847e+01 | 2.88606841e+01 1.97866823e+01 -2.66926847e+01 2 7.01048152e+01 -4.11190067e+01 -2.37884665e+01 | 7.01048152e+01 -4.11190067e+01 -2.37884665e+01 3 -5.77957725e+01 3.81108008e+01 5.38510509e+00 | -5.77957725e+01 3.81108008e+01 5.38510509e+00 4 -4.11697268e+01 -1.67784764e+01 4.50960461e+01 | -4.11697268e+01 -1.67784764e+01 4.50960461e+01 5 2.88606841e+01 1.97866823e+01 -2.66926847e+01 | 2.88606841e+01 1.97866823e+01 -2.66926847e+01 6 7.01048152e+01 -4.11190067e+01 -2.37884665e+01 | 7.01048152e+01 -4.11190067e+01 -2.37884665e+01 7 -5.77957725e+01 3.81108008e+01 5.38510509e+00 | -5.77957725e+01 3.81108008e+01 5.38510509e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2455.6419015477836 2^p V(r_1,...,r_N) = 2455.6419015478077 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 -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 | -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 1 -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 | -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 2 3.11313423e+00 1.33824590e+01 4.58544288e+01 | 3.11313423e+00 1.33824590e+01 4.58544288e+01 3 1.93362287e+01 2.10764744e+01 9.93781001e-01 | 1.93362287e+01 2.10764744e+01 9.93781001e-01 4 -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 | -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 5 -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 | -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 6 3.11313423e+00 1.33824590e+01 4.58544288e+01 | 3.11313423e+00 1.33824590e+01 4.58544288e+01 7 1.93362287e+01 2.10764744e+01 9.93781001e-01 | 1.93362287e+01 2.10764744e+01 9.93781001e-01 8 -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 | -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 9 -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 | -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 10 3.11313423e+00 1.33824590e+01 4.58544288e+01 | 3.11313423e+00 1.33824590e+01 4.58544288e+01 11 1.93362287e+01 2.10764744e+01 9.93781001e-01 | 1.93362287e+01 2.10764744e+01 9.93781001e-01 12 -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 | -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 13 -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 | -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 14 3.11313423e+00 1.33824590e+01 4.58544288e+01 | 3.11313423e+00 1.33824590e+01 4.58544288e+01 15 1.93362287e+01 2.10764744e+01 9.93781001e-01 | 1.93362287e+01 2.10764744e+01 9.93781001e-01 16 -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 | -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 17 -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 | -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 18 3.11313423e+00 1.33824590e+01 4.58544288e+01 | 3.11313423e+00 1.33824590e+01 4.58544288e+01 19 1.93362287e+01 2.10764744e+01 9.93781001e-01 | 1.93362287e+01 2.10764744e+01 9.93781001e-01 20 -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 | -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 21 -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 | -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 22 3.11313423e+00 1.33824590e+01 4.58544288e+01 | 3.11313423e+00 1.33824590e+01 4.58544288e+01 23 1.93362287e+01 2.10764744e+01 9.93781001e-01 | 1.93362287e+01 2.10764744e+01 9.93781001e-01 24 -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 | -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 25 -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 | -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 26 3.11313423e+00 1.33824590e+01 4.58544288e+01 | 3.11313423e+00 1.33824590e+01 4.58544288e+01 27 1.93362287e+01 2.10764744e+01 9.93781001e-01 | 1.93362287e+01 2.10764744e+01 9.93781001e-01 28 -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 | -1.74499135e+01 -1.09491691e+01 -2.10331612e+01 29 -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 | -4.99944947e+00 -2.35097644e+01 -2.58150486e+01 30 3.11313423e+00 1.33824590e+01 4.58544288e+01 | 3.11313423e+00 1.33824590e+01 4.58544288e+01 31 1.93362287e+01 2.10764744e+01 9.93781001e-01 | 1.93362287e+01 2.10764744e+01 9.93781001e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 429.68001848278186 2^p V(r_1,...,r_N) = 429.68001848277913 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 -3.48871667e+01 -3.98091990e+01 -9.56818752e+01 | -3.48871667e+01 -3.98091990e+01 -9.56818752e+01 1 2.15378469e+01 3.26870537e+01 -7.17974339e+01 | 2.15378469e+01 3.26870537e+01 -7.17974339e+01 2 7.52640435e+01 -6.74431916e+01 9.02235664e+01 | 7.52640435e+01 -6.74431916e+01 9.02235664e+01 3 -6.19147238e+01 7.45653369e+01 7.72557427e+01 | -6.19147238e+01 7.45653369e+01 7.72557427e+01 4 -3.48871667e+01 -3.98091990e+01 -9.56818752e+01 | -3.48871667e+01 -3.98091990e+01 -9.56818752e+01 5 2.15378469e+01 3.26870537e+01 -7.17974339e+01 | 2.15378469e+01 3.26870537e+01 -7.17974339e+01 6 7.52640435e+01 -6.74431916e+01 9.02235664e+01 | 7.52640435e+01 -6.74431916e+01 9.02235664e+01 7 -6.19147238e+01 7.45653369e+01 7.72557427e+01 | -6.19147238e+01 7.45653369e+01 7.72557427e+01 8 -3.48871667e+01 -3.98091990e+01 -9.56818752e+01 | -3.48871667e+01 -3.98091990e+01 -9.56818752e+01 9 2.15378469e+01 3.26870537e+01 -7.17974339e+01 | 2.15378469e+01 3.26870537e+01 -7.17974339e+01 10 7.52640435e+01 -6.74431916e+01 9.02235664e+01 | 7.52640435e+01 -6.74431916e+01 9.02235664e+01 11 -6.19147238e+01 7.45653369e+01 7.72557427e+01 | -6.19147238e+01 7.45653369e+01 7.72557427e+01 12 -3.48871667e+01 -3.98091990e+01 -9.56818752e+01 | -3.48871667e+01 -3.98091990e+01 -9.56818752e+01 13 2.15378469e+01 3.26870537e+01 -7.17974339e+01 | 2.15378469e+01 3.26870537e+01 -7.17974339e+01 14 7.52640435e+01 -6.74431916e+01 9.02235664e+01 | 7.52640435e+01 -6.74431916e+01 9.02235664e+01 15 -6.19147238e+01 7.45653369e+01 7.72557427e+01 | -6.19147238e+01 7.45653369e+01 7.72557427e+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)) = 418.10874950329287 2^p V(r_1,...,r_N) = 418.1087495032949 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 -3.57524119e+01 -8.03537426e+01 -5.11058633e+01 | -3.57524119e+01 -8.03537426e+01 -5.11058633e+01 1 -8.75765115e+00 7.29236805e+01 -3.66252114e+00 | -8.75765115e+00 7.29236805e+01 -3.66252114e+00 2 6.32319304e+01 -8.55193589e+01 4.16076839e+01 | 6.32319304e+01 -8.55193589e+01 4.16076839e+01 3 -1.87218673e+01 9.29494210e+01 1.31607005e+01 | -1.87218673e+01 9.29494210e+01 1.31607005e+01 4 -3.57524119e+01 -8.03537426e+01 -5.11058633e+01 | -3.57524119e+01 -8.03537426e+01 -5.11058633e+01 5 -8.75765115e+00 7.29236805e+01 -3.66252114e+00 | -8.75765115e+00 7.29236805e+01 -3.66252114e+00 6 6.32319304e+01 -8.55193589e+01 4.16076839e+01 | 6.32319304e+01 -8.55193589e+01 4.16076839e+01 7 -1.87218673e+01 9.29494210e+01 1.31607005e+01 | -1.87218673e+01 9.29494210e+01 1.31607005e+01 8 -3.57524119e+01 -8.03537426e+01 -5.11058633e+01 | -3.57524119e+01 -8.03537426e+01 -5.11058633e+01 9 -8.75765115e+00 7.29236805e+01 -3.66252114e+00 | -8.75765115e+00 7.29236805e+01 -3.66252114e+00 10 6.32319304e+01 -8.55193589e+01 4.16076839e+01 | 6.32319304e+01 -8.55193589e+01 4.16076839e+01 11 -1.87218673e+01 9.29494210e+01 1.31607005e+01 | -1.87218673e+01 9.29494210e+01 1.31607005e+01 12 -3.57524119e+01 -8.03537426e+01 -5.11058633e+01 | -3.57524119e+01 -8.03537426e+01 -5.11058633e+01 13 -8.75765115e+00 7.29236805e+01 -3.66252114e+00 | -8.75765115e+00 7.29236805e+01 -3.66252114e+00 14 6.32319304e+01 -8.55193589e+01 4.16076839e+01 | 6.32319304e+01 -8.55193589e+01 4.16076839e+01 15 -1.87218673e+01 9.29494210e+01 1.31607005e+01 | -1.87218673e+01 9.29494210e+01 1.31607005e+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)) = 97.14874645526362 2^p V(r_1,...,r_N) = 97.1487464552605 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 1.54834764e+01 -5.26247704e+01 -4.27075930e+01 | 1.54834764e+01 -5.26247704e+01 -4.27075930e+01 1 -2.77041485e+01 4.88252890e+01 -4.36906822e+01 | -2.77041485e+01 4.88252890e+01 -4.36906822e+01 2 -3.11751139e+01 -5.87773249e+01 3.81900253e+01 | -3.11751139e+01 -5.87773249e+01 3.81900253e+01 3 4.33957860e+01 6.25768063e+01 4.82082498e+01 | 4.33957860e+01 6.25768063e+01 4.82082498e+01 4 1.54834764e+01 -5.26247704e+01 -4.27075930e+01 | 1.54834764e+01 -5.26247704e+01 -4.27075930e+01 5 -2.77041485e+01 4.88252890e+01 -4.36906822e+01 | -2.77041485e+01 4.88252890e+01 -4.36906822e+01 6 -3.11751139e+01 -5.87773249e+01 3.81900253e+01 | -3.11751139e+01 -5.87773249e+01 3.81900253e+01 7 4.33957860e+01 6.25768063e+01 4.82082498e+01 | 4.33957860e+01 6.25768063e+01 4.82082498e+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)) = 430.9098049005673 2^p V(r_1,...,r_N) = 430.9098049005746 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 -7.54891427e+01 3.32352734e+01 6.40100511e+01 | -7.54891427e+01 3.32352734e+01 6.40100511e+01 1 7.54371175e+01 -1.32510449e+01 3.48461505e+01 | 7.54371175e+01 -1.32510449e+01 3.48461505e+01 2 1.13635907e+02 5.40149464e+01 -6.30307602e+01 | 1.13635907e+02 5.40149464e+01 -6.30307602e+01 3 -1.13583882e+02 -7.39991749e+01 -3.58254414e+01 | -1.13583882e+02 -7.39991749e+01 -3.58254414e+01 4 -7.54891427e+01 3.32352734e+01 6.40100511e+01 | -7.54891427e+01 3.32352734e+01 6.40100511e+01 5 7.54371175e+01 -1.32510449e+01 3.48461505e+01 | 7.54371175e+01 -1.32510449e+01 3.48461505e+01 6 1.13635907e+02 5.40149464e+01 -6.30307602e+01 | 1.13635907e+02 5.40149464e+01 -6.30307602e+01 7 -1.13583882e+02 -7.39991749e+01 -3.58254414e+01 | -1.13583882e+02 -7.39991749e+01 -3.58254414e+01 8 -7.54891427e+01 3.32352734e+01 6.40100511e+01 | -7.54891427e+01 3.32352734e+01 6.40100511e+01 9 7.54371175e+01 -1.32510449e+01 3.48461505e+01 | 7.54371175e+01 -1.32510449e+01 3.48461505e+01 10 1.13635907e+02 5.40149464e+01 -6.30307602e+01 | 1.13635907e+02 5.40149464e+01 -6.30307602e+01 11 -1.13583882e+02 -7.39991749e+01 -3.58254414e+01 | -1.13583882e+02 -7.39991749e+01 -3.58254414e+01 12 -7.54891427e+01 3.32352734e+01 6.40100511e+01 | -7.54891427e+01 3.32352734e+01 6.40100511e+01 13 7.54371175e+01 -1.32510449e+01 3.48461505e+01 | 7.54371175e+01 -1.32510449e+01 3.48461505e+01 14 1.13635907e+02 5.40149464e+01 -6.30307602e+01 | 1.13635907e+02 5.40149464e+01 -6.30307602e+01 15 -1.13583882e+02 -7.39991749e+01 -3.58254414e+01 | -1.13583882e+02 -7.39991749e+01 -3.58254414e+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)) = 78.40412925103041 2^p V(r_1,...,r_N) = 78.40412925103104 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 -3.33066076e+01 7.43602541e+00 -5.40512283e+01 | -3.33066076e+01 7.43602541e+00 -5.40512283e+01 1 5.31407243e+01 -9.99107462e+00 -3.16217842e+01 | 5.31407243e+01 -9.99107462e+00 -3.16217842e+01 2 3.48108823e+01 1.17472454e+01 4.74386714e+01 | 3.48108823e+01 1.17472454e+01 4.74386714e+01 3 -5.46449990e+01 -9.19219622e+00 3.82343411e+01 | -5.46449990e+01 -9.19219622e+00 3.82343411e+01 4 -3.33066076e+01 7.43602541e+00 -5.40512283e+01 | -3.33066076e+01 7.43602541e+00 -5.40512283e+01 5 5.31407243e+01 -9.99107462e+00 -3.16217842e+01 | 5.31407243e+01 -9.99107462e+00 -3.16217842e+01 6 3.48108823e+01 1.17472454e+01 4.74386714e+01 | 3.48108823e+01 1.17472454e+01 4.74386714e+01 7 -5.46449990e+01 -9.19219622e+00 3.82343411e+01 | -5.46449990e+01 -9.19219622e+00 3.82343411e+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)) = 105.21308525872573 2^p V(r_1,...,r_N) = 105.21308525872624 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 -4.05375616e+01 -6.05287258e+01 -2.84575216e+01 | -4.05375616e+01 -6.05287258e+01 -2.84575216e+01 1 3.42674016e+01 4.91061170e+01 -9.44555523e+00 | 3.42674016e+01 4.91061170e+01 -9.44555523e+00 2 7.16312341e+01 -4.51214750e+01 1.69862783e+01 | 7.16312341e+01 -4.51214750e+01 1.69862783e+01 3 -6.53610740e+01 5.65440838e+01 2.09167985e+01 | -6.53610740e+01 5.65440838e+01 2.09167985e+01 4 -4.05375616e+01 -6.05287258e+01 -2.84575216e+01 | -4.05375616e+01 -6.05287258e+01 -2.84575216e+01 5 3.42674016e+01 4.91061170e+01 -9.44555523e+00 | 3.42674016e+01 4.91061170e+01 -9.44555523e+00 6 7.16312341e+01 -4.51214750e+01 1.69862783e+01 | 7.16312341e+01 -4.51214750e+01 1.69862783e+01 7 -6.53610740e+01 5.65440838e+01 2.09167985e+01 | -6.53610740e+01 5.65440838e+01 2.09167985e+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)) = 1075.5730941954894 2^p V(r_1,...,r_N) = 1075.5730941955835 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 -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 | -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 1 7.27772430e+01 1.87087157e+01 -3.40271591e+01 | 7.27772430e+01 1.87087157e+01 -3.40271591e+01 2 1.01397489e+01 1.97225709e+01 1.58824812e+01 | 1.01397489e+01 1.97225709e+01 1.58824812e+01 3 -3.81274348e+01 -1.22714143e+01 3.03050081e+01 | -3.81274348e+01 -1.22714143e+01 3.03050081e+01 4 -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 | -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 5 7.27772430e+01 1.87087157e+01 -3.40271591e+01 | 7.27772430e+01 1.87087157e+01 -3.40271591e+01 6 1.01397489e+01 1.97225709e+01 1.58824812e+01 | 1.01397489e+01 1.97225709e+01 1.58824812e+01 7 -3.81274348e+01 -1.22714143e+01 3.03050081e+01 | -3.81274348e+01 -1.22714143e+01 3.03050081e+01 8 -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 | -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 9 7.27772430e+01 1.87087157e+01 -3.40271591e+01 | 7.27772430e+01 1.87087157e+01 -3.40271591e+01 10 1.01397489e+01 1.97225709e+01 1.58824812e+01 | 1.01397489e+01 1.97225709e+01 1.58824812e+01 11 -3.81274348e+01 -1.22714143e+01 3.03050081e+01 | -3.81274348e+01 -1.22714143e+01 3.03050081e+01 12 -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 | -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 13 7.27772430e+01 1.87087157e+01 -3.40271591e+01 | 7.27772430e+01 1.87087157e+01 -3.40271591e+01 14 1.01397489e+01 1.97225709e+01 1.58824812e+01 | 1.01397489e+01 1.97225709e+01 1.58824812e+01 15 -3.81274348e+01 -1.22714143e+01 3.03050081e+01 | -3.81274348e+01 -1.22714143e+01 3.03050081e+01 16 -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 | -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 17 7.27772430e+01 1.87087157e+01 -3.40271591e+01 | 7.27772430e+01 1.87087157e+01 -3.40271591e+01 18 1.01397489e+01 1.97225709e+01 1.58824812e+01 | 1.01397489e+01 1.97225709e+01 1.58824812e+01 19 -3.81274348e+01 -1.22714143e+01 3.03050081e+01 | -3.81274348e+01 -1.22714143e+01 3.03050081e+01 20 -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 | -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 21 7.27772430e+01 1.87087157e+01 -3.40271591e+01 | 7.27772430e+01 1.87087157e+01 -3.40271591e+01 22 1.01397489e+01 1.97225709e+01 1.58824812e+01 | 1.01397489e+01 1.97225709e+01 1.58824812e+01 23 -3.81274348e+01 -1.22714143e+01 3.03050081e+01 | -3.81274348e+01 -1.22714143e+01 3.03050081e+01 24 -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 | -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 25 7.27772430e+01 1.87087157e+01 -3.40271591e+01 | 7.27772430e+01 1.87087157e+01 -3.40271591e+01 26 1.01397489e+01 1.97225709e+01 1.58824812e+01 | 1.01397489e+01 1.97225709e+01 1.58824812e+01 27 -3.81274348e+01 -1.22714143e+01 3.03050081e+01 | -3.81274348e+01 -1.22714143e+01 3.03050081e+01 28 -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 | -4.47895571e+01 -2.61598722e+01 -1.21603302e+01 29 7.27772430e+01 1.87087157e+01 -3.40271591e+01 | 7.27772430e+01 1.87087157e+01 -3.40271591e+01 30 1.01397489e+01 1.97225709e+01 1.58824812e+01 | 1.01397489e+01 1.97225709e+01 1.58824812e+01 31 -3.81274348e+01 -1.22714143e+01 3.03050081e+01 | -3.81274348e+01 -1.22714143e+01 3.03050081e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 123.02381411585674 2^p V(r_1,...,r_N) = 123.02381411587606 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 -3.84121350e+01 1.26919706e+01 -4.06313628e+01 | -3.84121350e+01 1.26919706e+01 -4.06313628e+01 1 2.83262215e+01 -2.52485685e+01 -4.06120324e+01 | 2.83262215e+01 -2.52485685e+01 -4.06120324e+01 2 1.79512803e+01 1.19238936e+01 5.81292064e+01 | 1.79512803e+01 1.19238936e+01 5.81292064e+01 3 -7.86536683e+00 6.32704322e-01 2.31141888e+01 | -7.86536683e+00 6.32704322e-01 2.31141888e+01 4 -3.84121350e+01 1.26919706e+01 -4.06313628e+01 | -3.84121350e+01 1.26919706e+01 -4.06313628e+01 5 2.83262215e+01 -2.52485685e+01 -4.06120324e+01 | 2.83262215e+01 -2.52485685e+01 -4.06120324e+01 6 1.79512803e+01 1.19238936e+01 5.81292064e+01 | 1.79512803e+01 1.19238936e+01 5.81292064e+01 7 -7.86536683e+00 6.32704322e-01 2.31141888e+01 | -7.86536683e+00 6.32704322e-01 2.31141888e+01 8 -3.84121350e+01 1.26919706e+01 -4.06313628e+01 | -3.84121350e+01 1.26919706e+01 -4.06313628e+01 9 2.83262215e+01 -2.52485685e+01 -4.06120324e+01 | 2.83262215e+01 -2.52485685e+01 -4.06120324e+01 10 1.79512803e+01 1.19238936e+01 5.81292064e+01 | 1.79512803e+01 1.19238936e+01 5.81292064e+01 11 -7.86536683e+00 6.32704322e-01 2.31141888e+01 | -7.86536683e+00 6.32704322e-01 2.31141888e+01 12 -3.84121350e+01 1.26919706e+01 -4.06313628e+01 | -3.84121350e+01 1.26919706e+01 -4.06313628e+01 13 2.83262215e+01 -2.52485685e+01 -4.06120324e+01 | 2.83262215e+01 -2.52485685e+01 -4.06120324e+01 14 1.79512803e+01 1.19238936e+01 5.81292064e+01 | 1.79512803e+01 1.19238936e+01 5.81292064e+01 15 -7.86536683e+00 6.32704322e-01 2.31141888e+01 | -7.86536683e+00 6.32704322e-01 2.31141888e+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)) = 116.19642560943521 2^p V(r_1,...,r_N) = 116.19642560945469 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 -3.12158907e+01 -4.04116234e+01 -2.59149151e+01 | -3.12158907e+01 -4.04116234e+01 -2.59149151e+01 1 1.78205434e+01 4.79032424e+01 -5.82184286e+00 | 1.78205434e+01 4.79032424e+01 -5.82184286e+00 2 1.73187231e+01 -3.45785316e+01 2.90870820e+01 | 1.73187231e+01 -3.45785316e+01 2.90870820e+01 3 -3.92337572e+00 2.70869126e+01 2.64967596e+00 | -3.92337572e+00 2.70869126e+01 2.64967596e+00 4 -3.12158907e+01 -4.04116234e+01 -2.59149151e+01 | -3.12158907e+01 -4.04116234e+01 -2.59149151e+01 5 1.78205434e+01 4.79032424e+01 -5.82184286e+00 | 1.78205434e+01 4.79032424e+01 -5.82184286e+00 6 1.73187231e+01 -3.45785316e+01 2.90870820e+01 | 1.73187231e+01 -3.45785316e+01 2.90870820e+01 7 -3.92337572e+00 2.70869126e+01 2.64967596e+00 | -3.92337572e+00 2.70869126e+01 2.64967596e+00 8 -3.12158907e+01 -4.04116234e+01 -2.59149151e+01 | -3.12158907e+01 -4.04116234e+01 -2.59149151e+01 9 1.78205434e+01 4.79032424e+01 -5.82184286e+00 | 1.78205434e+01 4.79032424e+01 -5.82184286e+00 10 1.73187231e+01 -3.45785316e+01 2.90870820e+01 | 1.73187231e+01 -3.45785316e+01 2.90870820e+01 11 -3.92337572e+00 2.70869126e+01 2.64967596e+00 | -3.92337572e+00 2.70869126e+01 2.64967596e+00 12 -3.12158907e+01 -4.04116234e+01 -2.59149151e+01 | -3.12158907e+01 -4.04116234e+01 -2.59149151e+01 13 1.78205434e+01 4.79032424e+01 -5.82184286e+00 | 1.78205434e+01 4.79032424e+01 -5.82184286e+00 14 1.73187231e+01 -3.45785316e+01 2.90870820e+01 | 1.73187231e+01 -3.45785316e+01 2.90870820e+01 15 -3.92337572e+00 2.70869126e+01 2.64967596e+00 | -3.92337572e+00 2.70869126e+01 2.64967596e+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)) = 42.618212534799575 2^p V(r_1,...,r_N) = 42.618212534784995 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 -1.05195951e+00 -3.09978058e+01 -4.05725485e+01 | -1.05195951e+00 -3.09978058e+01 -4.05725485e+01 1 -3.96045029e+01 2.63269105e+01 -4.26060480e+01 | -3.96045029e+01 2.63269105e+01 -4.26060480e+01 2 1.05753599e+01 -2.24685185e+01 5.00625400e+01 | 1.05753599e+01 -2.24685185e+01 5.00625400e+01 3 3.00811025e+01 2.71394138e+01 3.31160565e+01 | 3.00811025e+01 2.71394138e+01 3.31160565e+01 4 -1.05195951e+00 -3.09978058e+01 -4.05725485e+01 | -1.05195951e+00 -3.09978058e+01 -4.05725485e+01 5 -3.96045029e+01 2.63269105e+01 -4.26060480e+01 | -3.96045029e+01 2.63269105e+01 -4.26060480e+01 6 1.05753599e+01 -2.24685185e+01 5.00625400e+01 | 1.05753599e+01 -2.24685185e+01 5.00625400e+01 7 3.00811025e+01 2.71394138e+01 3.31160565e+01 | 3.00811025e+01 2.71394138e+01 3.31160565e+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)) = 97.4402586214145 2^p V(r_1,...,r_N) = 97.44025862147984 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 -3.99057711e+01 -1.35315714e+01 1.86453554e+01 | -3.99057711e+01 -1.35315714e+01 1.86453554e+01 1 5.08613424e+01 1.76909795e+01 1.04836227e+01 | 5.08613424e+01 1.76909795e+01 1.04836227e+01 2 4.11542497e+01 -2.00935032e+01 -2.39968905e+01 | 4.11542497e+01 -2.00935032e+01 -2.39968905e+01 3 -5.21098210e+01 1.59340951e+01 -5.13208762e+00 | -5.21098210e+01 1.59340951e+01 -5.13208762e+00 4 -3.99057711e+01 -1.35315714e+01 1.86453554e+01 | -3.99057711e+01 -1.35315714e+01 1.86453554e+01 5 5.08613424e+01 1.76909795e+01 1.04836227e+01 | 5.08613424e+01 1.76909795e+01 1.04836227e+01 6 4.11542497e+01 -2.00935032e+01 -2.39968905e+01 | 4.11542497e+01 -2.00935032e+01 -2.39968905e+01 7 -5.21098210e+01 1.59340951e+01 -5.13208762e+00 | -5.21098210e+01 1.59340951e+01 -5.13208762e+00 8 -3.99057711e+01 -1.35315714e+01 1.86453554e+01 | -3.99057711e+01 -1.35315714e+01 1.86453554e+01 9 5.08613424e+01 1.76909795e+01 1.04836227e+01 | 5.08613424e+01 1.76909795e+01 1.04836227e+01 10 4.11542497e+01 -2.00935032e+01 -2.39968905e+01 | 4.11542497e+01 -2.00935032e+01 -2.39968905e+01 11 -5.21098210e+01 1.59340951e+01 -5.13208762e+00 | -5.21098210e+01 1.59340951e+01 -5.13208762e+00 12 -3.99057711e+01 -1.35315714e+01 1.86453554e+01 | -3.99057711e+01 -1.35315714e+01 1.86453554e+01 13 5.08613424e+01 1.76909795e+01 1.04836227e+01 | 5.08613424e+01 1.76909795e+01 1.04836227e+01 14 4.11542497e+01 -2.00935032e+01 -2.39968905e+01 | 4.11542497e+01 -2.00935032e+01 -2.39968905e+01 15 -5.21098210e+01 1.59340951e+01 -5.13208762e+00 | -5.21098210e+01 1.59340951e+01 -5.13208762e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 40.27219797373114 2^p V(r_1,...,r_N) = 40.27219797370286 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 -3.14191488e+01 -2.34555628e+01 -4.13107650e+01 | -3.14191488e+01 -2.34555628e+01 -4.13107650e+01 1 2.98156641e+01 9.76728227e+00 -2.56953150e+01 | 2.98156641e+01 9.76728227e+00 -2.56953150e+01 2 4.93349040e+01 -3.03936136e+01 3.73560459e+01 | 4.93349040e+01 -3.03936136e+01 3.73560459e+01 3 -4.77314194e+01 4.40818942e+01 2.96500341e+01 | -4.77314194e+01 4.40818942e+01 2.96500341e+01 4 -3.14191488e+01 -2.34555628e+01 -4.13107650e+01 | -3.14191488e+01 -2.34555628e+01 -4.13107650e+01 5 2.98156641e+01 9.76728227e+00 -2.56953150e+01 | 2.98156641e+01 9.76728227e+00 -2.56953150e+01 6 4.93349040e+01 -3.03936136e+01 3.73560459e+01 | 4.93349040e+01 -3.03936136e+01 3.73560459e+01 7 -4.77314194e+01 4.40818942e+01 2.96500341e+01 | -4.77314194e+01 4.40818942e+01 2.96500341e+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)) = 31.71567487365201 2^p V(r_1,...,r_N) = 31.71567487365466 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 -2.47930998e+01 -1.12602571e+01 -8.59847846e+00 | -2.47930998e+01 -1.12602571e+01 -8.59847846e+00 1 2.36145942e+01 4.18371724e+01 -1.27411080e+01 | 2.36145942e+01 4.18371724e+01 -1.27411080e+01 2 1.85594277e+01 -4.49748446e+01 2.06413679e+01 | 1.85594277e+01 -4.49748446e+01 2.06413679e+01 3 -1.73809221e+01 1.43979294e+01 6.98218551e-01 | -1.73809221e+01 1.43979294e+01 6.98218551e-01 4 -2.47930998e+01 -1.12602571e+01 -8.59847846e+00 | -2.47930998e+01 -1.12602571e+01 -8.59847846e+00 5 2.36145942e+01 4.18371724e+01 -1.27411080e+01 | 2.36145942e+01 4.18371724e+01 -1.27411080e+01 6 1.85594277e+01 -4.49748446e+01 2.06413679e+01 | 1.85594277e+01 -4.49748446e+01 2.06413679e+01 7 -1.73809221e+01 1.43979294e+01 6.98218551e-01 | -1.73809221e+01 1.43979294e+01 6.98218551e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.