!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 Supported species : Ag Cu Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-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)) = 424.9163332083595 2^p V(r_1,...,r_N) = 424.91633320835973 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 3.31897131e+01 -3.25547798e+01 8.50244816e+00 | 3.31897131e+01 -3.25547798e+01 8.50244816e+00 1 -3.00847675e+01 2.60711915e+01 -6.59393175e+00 | -3.00847675e+01 2.60711915e+01 -6.59393175e+00 2 -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 | -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 3 1.64332110e+01 1.79442749e+01 1.02120749e+01 | 1.64332110e+01 1.79442749e+01 1.02120749e+01 4 3.31897131e+01 -3.25547798e+01 8.50244816e+00 | 3.31897131e+01 -3.25547798e+01 8.50244816e+00 5 -3.00847675e+01 2.60711915e+01 -6.59393175e+00 | -3.00847675e+01 2.60711915e+01 -6.59393175e+00 6 -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 | -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 7 1.64332110e+01 1.79442749e+01 1.02120749e+01 | 1.64332110e+01 1.79442749e+01 1.02120749e+01 8 3.31897131e+01 -3.25547798e+01 8.50244816e+00 | 3.31897131e+01 -3.25547798e+01 8.50244816e+00 9 -3.00847675e+01 2.60711915e+01 -6.59393175e+00 | -3.00847675e+01 2.60711915e+01 -6.59393175e+00 10 -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 | -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 11 1.64332110e+01 1.79442749e+01 1.02120749e+01 | 1.64332110e+01 1.79442749e+01 1.02120749e+01 12 3.31897131e+01 -3.25547798e+01 8.50244816e+00 | 3.31897131e+01 -3.25547798e+01 8.50244816e+00 13 -3.00847675e+01 2.60711915e+01 -6.59393175e+00 | -3.00847675e+01 2.60711915e+01 -6.59393175e+00 14 -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 | -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 15 1.64332110e+01 1.79442749e+01 1.02120749e+01 | 1.64332110e+01 1.79442749e+01 1.02120749e+01 16 3.31897131e+01 -3.25547798e+01 8.50244816e+00 | 3.31897131e+01 -3.25547798e+01 8.50244816e+00 17 -3.00847675e+01 2.60711915e+01 -6.59393175e+00 | -3.00847675e+01 2.60711915e+01 -6.59393175e+00 18 -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 | -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 19 1.64332110e+01 1.79442749e+01 1.02120749e+01 | 1.64332110e+01 1.79442749e+01 1.02120749e+01 20 3.31897131e+01 -3.25547798e+01 8.50244816e+00 | 3.31897131e+01 -3.25547798e+01 8.50244816e+00 21 -3.00847675e+01 2.60711915e+01 -6.59393175e+00 | -3.00847675e+01 2.60711915e+01 -6.59393175e+00 22 -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 | -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 23 1.64332110e+01 1.79442749e+01 1.02120749e+01 | 1.64332110e+01 1.79442749e+01 1.02120749e+01 24 3.31897131e+01 -3.25547798e+01 8.50244816e+00 | 3.31897131e+01 -3.25547798e+01 8.50244816e+00 25 -3.00847675e+01 2.60711915e+01 -6.59393175e+00 | -3.00847675e+01 2.60711915e+01 -6.59393175e+00 26 -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 | -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 27 1.64332110e+01 1.79442749e+01 1.02120749e+01 | 1.64332110e+01 1.79442749e+01 1.02120749e+01 28 3.31897131e+01 -3.25547798e+01 8.50244816e+00 | 3.31897131e+01 -3.25547798e+01 8.50244816e+00 29 -3.00847675e+01 2.60711915e+01 -6.59393175e+00 | -3.00847675e+01 2.60711915e+01 -6.59393175e+00 30 -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 | -1.95381566e+01 -1.14606866e+01 -1.21205913e+01 31 1.64332110e+01 1.79442749e+01 1.02120749e+01 | 1.64332110e+01 1.79442749e+01 1.02120749e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-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)) = 213.57360985322606 2^p V(r_1,...,r_N) = 213.57360985322612 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 3.52642863e+01 6.74782624e+01 -5.25200228e+01 | 3.52642863e+01 6.74782624e+01 -5.25200228e+01 1 -4.40506698e+01 -2.99365882e+01 -5.63882004e+01 | -4.40506698e+01 -2.99365882e+01 -5.63882004e+01 2 -2.65112381e+01 -2.58618380e+01 2.85884776e+01 | -2.65112381e+01 -2.58618380e+01 2.85884776e+01 3 3.52976217e+01 -1.16798361e+01 8.03197457e+01 | 3.52976217e+01 -1.16798361e+01 8.03197457e+01 4 3.52642863e+01 6.74782624e+01 -5.25200228e+01 | 3.52642863e+01 6.74782624e+01 -5.25200228e+01 5 -4.40506698e+01 -2.99365882e+01 -5.63882004e+01 | -4.40506698e+01 -2.99365882e+01 -5.63882004e+01 6 -2.65112381e+01 -2.58618380e+01 2.85884776e+01 | -2.65112381e+01 -2.58618380e+01 2.85884776e+01 7 3.52976217e+01 -1.16798361e+01 8.03197457e+01 | 3.52976217e+01 -1.16798361e+01 8.03197457e+01 8 3.52642863e+01 6.74782624e+01 -5.25200228e+01 | 3.52642863e+01 6.74782624e+01 -5.25200228e+01 9 -4.40506698e+01 -2.99365882e+01 -5.63882004e+01 | -4.40506698e+01 -2.99365882e+01 -5.63882004e+01 10 -2.65112381e+01 -2.58618380e+01 2.85884776e+01 | -2.65112381e+01 -2.58618380e+01 2.85884776e+01 11 3.52976217e+01 -1.16798361e+01 8.03197457e+01 | 3.52976217e+01 -1.16798361e+01 8.03197457e+01 12 3.52642863e+01 6.74782624e+01 -5.25200228e+01 | 3.52642863e+01 6.74782624e+01 -5.25200228e+01 13 -4.40506698e+01 -2.99365882e+01 -5.63882004e+01 | -4.40506698e+01 -2.99365882e+01 -5.63882004e+01 14 -2.65112381e+01 -2.58618380e+01 2.85884776e+01 | -2.65112381e+01 -2.58618380e+01 2.85884776e+01 15 3.52976217e+01 -1.16798361e+01 8.03197457e+01 | 3.52976217e+01 -1.16798361e+01 8.03197457e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-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)) = 197.96855167871686 2^p V(r_1,...,r_N) = 197.96855167871666 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 3.65452075e+01 -4.57385295e+01 -3.05088792e+01 | 3.65452075e+01 -4.57385295e+01 -3.05088792e+01 1 -3.57033625e+01 4.58053791e+01 -9.69208630e+00 | -3.57033625e+01 4.58053791e+01 -9.69208630e+00 2 -3.86231263e+01 -5.35371030e+01 2.18252090e+01 | -3.86231263e+01 -5.35371030e+01 2.18252090e+01 3 3.77812813e+01 5.34702534e+01 1.83757565e+01 | 3.77812813e+01 5.34702534e+01 1.83757565e+01 4 3.65452075e+01 -4.57385295e+01 -3.05088792e+01 | 3.65452075e+01 -4.57385295e+01 -3.05088792e+01 5 -3.57033625e+01 4.58053791e+01 -9.69208630e+00 | -3.57033625e+01 4.58053791e+01 -9.69208630e+00 6 -3.86231263e+01 -5.35371030e+01 2.18252090e+01 | -3.86231263e+01 -5.35371030e+01 2.18252090e+01 7 3.77812813e+01 5.34702534e+01 1.83757565e+01 | 3.77812813e+01 5.34702534e+01 1.83757565e+01 8 3.65452075e+01 -4.57385295e+01 -3.05088792e+01 | 3.65452075e+01 -4.57385295e+01 -3.05088792e+01 9 -3.57033625e+01 4.58053791e+01 -9.69208630e+00 | -3.57033625e+01 4.58053791e+01 -9.69208630e+00 10 -3.86231263e+01 -5.35371030e+01 2.18252090e+01 | -3.86231263e+01 -5.35371030e+01 2.18252090e+01 11 3.77812813e+01 5.34702534e+01 1.83757565e+01 | 3.77812813e+01 5.34702534e+01 1.83757565e+01 12 3.65452075e+01 -4.57385295e+01 -3.05088792e+01 | 3.65452075e+01 -4.57385295e+01 -3.05088792e+01 13 -3.57033625e+01 4.58053791e+01 -9.69208630e+00 | -3.57033625e+01 4.58053791e+01 -9.69208630e+00 14 -3.86231263e+01 -5.35371030e+01 2.18252090e+01 | -3.86231263e+01 -5.35371030e+01 2.18252090e+01 15 3.77812813e+01 5.34702534e+01 1.83757565e+01 | 3.77812813e+01 5.34702534e+01 1.83757565e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-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)) = 76.643587295679 2^p V(r_1,...,r_N) = 76.64358729567901 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 3.31640257e+01 -5.37866023e+01 -3.91429711e+01 | 3.31640257e+01 -5.37866023e+01 -3.91429711e+01 1 -3.61449936e+01 5.08131316e+01 -4.21213769e+01 | -3.61449936e+01 5.08131316e+01 -4.21213769e+01 2 -3.12163910e+01 -4.77045681e+01 4.35993223e+01 | -3.12163910e+01 -4.77045681e+01 4.35993223e+01 3 3.41973589e+01 5.06780388e+01 3.76650258e+01 | 3.41973589e+01 5.06780388e+01 3.76650258e+01 4 3.31640257e+01 -5.37866023e+01 -3.91429711e+01 | 3.31640257e+01 -5.37866023e+01 -3.91429711e+01 5 -3.61449936e+01 5.08131316e+01 -4.21213769e+01 | -3.61449936e+01 5.08131316e+01 -4.21213769e+01 6 -3.12163910e+01 -4.77045681e+01 4.35993223e+01 | -3.12163910e+01 -4.77045681e+01 4.35993223e+01 7 3.41973589e+01 5.06780388e+01 3.76650258e+01 | 3.41973589e+01 5.06780388e+01 3.76650258e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-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)) = 207.2059660724052 2^p V(r_1,...,r_N) = 207.2059660724052 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 -4.09914116e+01 -1.58365472e+01 -1.51156740e+01 | -4.09914116e+01 -1.58365472e+01 -1.51156740e+01 1 3.83582141e+01 -4.46952221e+01 3.48924843e+01 | 3.83582141e+01 -4.46952221e+01 3.48924843e+01 2 4.12973757e+01 5.17120857e+01 -5.34495962e+01 | 4.12973757e+01 5.17120857e+01 -5.34495962e+01 3 -3.86641781e+01 8.81968369e+00 3.36727859e+01 | -3.86641781e+01 8.81968369e+00 3.36727859e+01 4 -4.09914116e+01 -1.58365472e+01 -1.51156740e+01 | -4.09914116e+01 -1.58365472e+01 -1.51156740e+01 5 3.83582141e+01 -4.46952221e+01 3.48924843e+01 | 3.83582141e+01 -4.46952221e+01 3.48924843e+01 6 4.12973757e+01 5.17120857e+01 -5.34495962e+01 | 4.12973757e+01 5.17120857e+01 -5.34495962e+01 7 -3.86641781e+01 8.81968369e+00 3.36727859e+01 | -3.86641781e+01 8.81968369e+00 3.36727859e+01 8 -4.09914116e+01 -1.58365472e+01 -1.51156740e+01 | -4.09914116e+01 -1.58365472e+01 -1.51156740e+01 9 3.83582141e+01 -4.46952221e+01 3.48924843e+01 | 3.83582141e+01 -4.46952221e+01 3.48924843e+01 10 4.12973757e+01 5.17120857e+01 -5.34495962e+01 | 4.12973757e+01 5.17120857e+01 -5.34495962e+01 11 -3.86641781e+01 8.81968369e+00 3.36727859e+01 | -3.86641781e+01 8.81968369e+00 3.36727859e+01 12 -4.09914116e+01 -1.58365472e+01 -1.51156740e+01 | -4.09914116e+01 -1.58365472e+01 -1.51156740e+01 13 3.83582141e+01 -4.46952221e+01 3.48924843e+01 | 3.83582141e+01 -4.46952221e+01 3.48924843e+01 14 4.12973757e+01 5.17120857e+01 -5.34495962e+01 | 4.12973757e+01 5.17120857e+01 -5.34495962e+01 15 -3.86641781e+01 8.81968369e+00 3.36727859e+01 | -3.86641781e+01 8.81968369e+00 3.36727859e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-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)) = 88.63374847256483 2^p V(r_1,...,r_N) = 88.6337484725648 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 -5.07678378e+01 2.32277019e+01 -4.09050018e+01 | -5.07678378e+01 2.32277019e+01 -4.09050018e+01 1 5.37846452e+01 -3.69065926e+01 -6.28833429e+01 | 5.37846452e+01 -3.69065926e+01 -6.28833429e+01 2 4.14415587e+01 2.49670054e+01 5.90262028e+01 | 4.14415587e+01 2.49670054e+01 5.90262028e+01 3 -4.44583660e+01 -1.12881147e+01 4.47621419e+01 | -4.44583660e+01 -1.12881147e+01 4.47621419e+01 4 -5.07678378e+01 2.32277019e+01 -4.09050018e+01 | -5.07678378e+01 2.32277019e+01 -4.09050018e+01 5 5.37846452e+01 -3.69065926e+01 -6.28833429e+01 | 5.37846452e+01 -3.69065926e+01 -6.28833429e+01 6 4.14415587e+01 2.49670054e+01 5.90262028e+01 | 4.14415587e+01 2.49670054e+01 5.90262028e+01 7 -4.44583660e+01 -1.12881147e+01 4.47621419e+01 | -4.44583660e+01 -1.12881147e+01 4.47621419e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-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)) = 146.32419218194192 2^p V(r_1,...,r_N) = 146.32419218194192 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 -7.51200761e+01 -4.34076814e+01 3.05749232e+01 | -7.51200761e+01 -4.34076814e+01 3.05749232e+01 1 5.29160457e+01 5.12571259e+01 -4.57327917e+01 | 5.29160457e+01 5.12571259e+01 -4.57327917e+01 2 1.09685335e+02 -7.35766453e+01 -1.25609184e+01 | 1.09685335e+02 -7.35766453e+01 -1.25609184e+01 3 -8.74813044e+01 6.57272008e+01 2.77187868e+01 | -8.74813044e+01 6.57272008e+01 2.77187868e+01 4 -7.51200761e+01 -4.34076814e+01 3.05749232e+01 | -7.51200761e+01 -4.34076814e+01 3.05749232e+01 5 5.29160457e+01 5.12571259e+01 -4.57327917e+01 | 5.29160457e+01 5.12571259e+01 -4.57327917e+01 6 1.09685335e+02 -7.35766453e+01 -1.25609184e+01 | 1.09685335e+02 -7.35766453e+01 -1.25609184e+01 7 -8.74813044e+01 6.57272008e+01 2.77187868e+01 | -8.74813044e+01 6.57272008e+01 2.77187868e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.084029257332425 2^p V(r_1,...,r_N) = 27.084029257332343 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 -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 | -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 1 4.46599385e+00 6.13739020e+00 -1.03121013e+01 | 4.46599385e+00 6.13739020e+00 -1.03121013e+01 2 3.90443662e+00 -5.53584417e+00 9.83054895e+00 | 3.90443662e+00 -5.53584417e+00 9.83054895e+00 3 -5.66681677e+00 1.50774035e+01 1.87009258e+01 | -5.66681677e+00 1.50774035e+01 1.87009258e+01 4 -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 | -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 5 4.46599385e+00 6.13739020e+00 -1.03121013e+01 | 4.46599385e+00 6.13739020e+00 -1.03121013e+01 6 3.90443662e+00 -5.53584417e+00 9.83054895e+00 | 3.90443662e+00 -5.53584417e+00 9.83054895e+00 7 -5.66681677e+00 1.50774035e+01 1.87009258e+01 | -5.66681677e+00 1.50774035e+01 1.87009258e+01 8 -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 | -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 9 4.46599385e+00 6.13739020e+00 -1.03121013e+01 | 4.46599385e+00 6.13739020e+00 -1.03121013e+01 10 3.90443662e+00 -5.53584417e+00 9.83054895e+00 | 3.90443662e+00 -5.53584417e+00 9.83054895e+00 11 -5.66681677e+00 1.50774035e+01 1.87009258e+01 | -5.66681677e+00 1.50774035e+01 1.87009258e+01 12 -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 | -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 13 4.46599385e+00 6.13739020e+00 -1.03121013e+01 | 4.46599385e+00 6.13739020e+00 -1.03121013e+01 14 3.90443662e+00 -5.53584417e+00 9.83054895e+00 | 3.90443662e+00 -5.53584417e+00 9.83054895e+00 15 -5.66681677e+00 1.50774035e+01 1.87009258e+01 | -5.66681677e+00 1.50774035e+01 1.87009258e+01 16 -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 | -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 17 4.46599385e+00 6.13739020e+00 -1.03121013e+01 | 4.46599385e+00 6.13739020e+00 -1.03121013e+01 18 3.90443662e+00 -5.53584417e+00 9.83054895e+00 | 3.90443662e+00 -5.53584417e+00 9.83054895e+00 19 -5.66681677e+00 1.50774035e+01 1.87009258e+01 | -5.66681677e+00 1.50774035e+01 1.87009258e+01 20 -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 | -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 21 4.46599385e+00 6.13739020e+00 -1.03121013e+01 | 4.46599385e+00 6.13739020e+00 -1.03121013e+01 22 3.90443662e+00 -5.53584417e+00 9.83054895e+00 | 3.90443662e+00 -5.53584417e+00 9.83054895e+00 23 -5.66681677e+00 1.50774035e+01 1.87009258e+01 | -5.66681677e+00 1.50774035e+01 1.87009258e+01 24 -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 | -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 25 4.46599385e+00 6.13739020e+00 -1.03121013e+01 | 4.46599385e+00 6.13739020e+00 -1.03121013e+01 26 3.90443662e+00 -5.53584417e+00 9.83054895e+00 | 3.90443662e+00 -5.53584417e+00 9.83054895e+00 27 -5.66681677e+00 1.50774035e+01 1.87009258e+01 | -5.66681677e+00 1.50774035e+01 1.87009258e+01 28 -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 | -2.70361370e+00 -1.56789496e+01 -1.82193734e+01 29 4.46599385e+00 6.13739020e+00 -1.03121013e+01 | 4.46599385e+00 6.13739020e+00 -1.03121013e+01 30 3.90443662e+00 -5.53584417e+00 9.83054895e+00 | 3.90443662e+00 -5.53584417e+00 9.83054895e+00 31 -5.66681677e+00 1.50774035e+01 1.87009258e+01 | -5.66681677e+00 1.50774035e+01 1.87009258e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.980728996629704 2^p V(r_1,...,r_N) = 12.980728996629738 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 -2.97593910e+00 -1.13032693e+01 -1.64213473e+01 | -2.97593910e+00 -1.13032693e+01 -1.64213473e+01 1 -3.95179329e-01 1.07747640e+01 -1.19629967e+01 | -3.95179329e-01 1.07747640e+01 -1.19629967e+01 2 2.23061592e+01 -1.21204149e+01 1.37500870e+01 | 2.23061592e+01 -1.21204149e+01 1.37500870e+01 3 -1.89350407e+01 1.26489202e+01 1.46342571e+01 | -1.89350407e+01 1.26489202e+01 1.46342571e+01 4 -2.97593910e+00 -1.13032693e+01 -1.64213473e+01 | -2.97593910e+00 -1.13032693e+01 -1.64213473e+01 5 -3.95179329e-01 1.07747640e+01 -1.19629967e+01 | -3.95179329e-01 1.07747640e+01 -1.19629967e+01 6 2.23061592e+01 -1.21204149e+01 1.37500870e+01 | 2.23061592e+01 -1.21204149e+01 1.37500870e+01 7 -1.89350407e+01 1.26489202e+01 1.46342571e+01 | -1.89350407e+01 1.26489202e+01 1.46342571e+01 8 -2.97593910e+00 -1.13032693e+01 -1.64213473e+01 | -2.97593910e+00 -1.13032693e+01 -1.64213473e+01 9 -3.95179329e-01 1.07747640e+01 -1.19629967e+01 | -3.95179329e-01 1.07747640e+01 -1.19629967e+01 10 2.23061592e+01 -1.21204149e+01 1.37500870e+01 | 2.23061592e+01 -1.21204149e+01 1.37500870e+01 11 -1.89350407e+01 1.26489202e+01 1.46342571e+01 | -1.89350407e+01 1.26489202e+01 1.46342571e+01 12 -2.97593910e+00 -1.13032693e+01 -1.64213473e+01 | -2.97593910e+00 -1.13032693e+01 -1.64213473e+01 13 -3.95179329e-01 1.07747640e+01 -1.19629967e+01 | -3.95179329e-01 1.07747640e+01 -1.19629967e+01 14 2.23061592e+01 -1.21204149e+01 1.37500870e+01 | 2.23061592e+01 -1.21204149e+01 1.37500870e+01 15 -1.89350407e+01 1.26489202e+01 1.46342571e+01 | -1.89350407e+01 1.26489202e+01 1.46342571e+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)) = 96.6931598616697 2^p V(r_1,...,r_N) = 96.69315986166961 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 3.35589078e+01 -3.69923775e+01 -5.52464016e+01 | 3.35589078e+01 -3.69923775e+01 -5.52464016e+01 1 -1.30024885e+01 1.49001282e+01 -9.56037440e+00 | -1.30024885e+01 1.49001282e+01 -9.56037440e+00 2 -5.21984210e+01 -3.54806773e+01 3.21834373e+01 | -5.21984210e+01 -3.54806773e+01 3.21834373e+01 3 3.16420017e+01 5.75729266e+01 3.26233387e+01 | 3.16420017e+01 5.75729266e+01 3.26233387e+01 4 3.35589078e+01 -3.69923775e+01 -5.52464016e+01 | 3.35589078e+01 -3.69923775e+01 -5.52464016e+01 5 -1.30024885e+01 1.49001282e+01 -9.56037440e+00 | -1.30024885e+01 1.49001282e+01 -9.56037440e+00 6 -5.21984210e+01 -3.54806773e+01 3.21834373e+01 | -5.21984210e+01 -3.54806773e+01 3.21834373e+01 7 3.16420017e+01 5.75729266e+01 3.26233387e+01 | 3.16420017e+01 5.75729266e+01 3.26233387e+01 8 3.35589078e+01 -3.69923775e+01 -5.52464016e+01 | 3.35589078e+01 -3.69923775e+01 -5.52464016e+01 9 -1.30024885e+01 1.49001282e+01 -9.56037440e+00 | -1.30024885e+01 1.49001282e+01 -9.56037440e+00 10 -5.21984210e+01 -3.54806773e+01 3.21834373e+01 | -5.21984210e+01 -3.54806773e+01 3.21834373e+01 11 3.16420017e+01 5.75729266e+01 3.26233387e+01 | 3.16420017e+01 5.75729266e+01 3.26233387e+01 12 3.35589078e+01 -3.69923775e+01 -5.52464016e+01 | 3.35589078e+01 -3.69923775e+01 -5.52464016e+01 13 -1.30024885e+01 1.49001282e+01 -9.56037440e+00 | -1.30024885e+01 1.49001282e+01 -9.56037440e+00 14 -5.21984210e+01 -3.54806773e+01 3.21834373e+01 | -5.21984210e+01 -3.54806773e+01 3.21834373e+01 15 3.16420017e+01 5.75729266e+01 3.26233387e+01 | 3.16420017e+01 5.75729266e+01 3.26233387e+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)) = -0.33685149336351594 2^p V(r_1,...,r_N) = -0.336851493363518 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 9.70961822e+00 -1.82817275e+01 -8.08179215e+00 | 9.70961822e+00 -1.82817275e+01 -8.08179215e+00 1 -1.00603956e+01 1.38407164e+01 -1.57522840e+01 | -1.00603956e+01 1.38407164e+01 -1.57522840e+01 2 -1.94357251e+00 -5.78866330e+00 6.50021425e+00 | -1.94357251e+00 -5.78866330e+00 6.50021425e+00 3 2.29434984e+00 1.02296744e+01 1.73338619e+01 | 2.29434984e+00 1.02296744e+01 1.73338619e+01 4 9.70961822e+00 -1.82817275e+01 -8.08179215e+00 | 9.70961822e+00 -1.82817275e+01 -8.08179215e+00 5 -1.00603956e+01 1.38407164e+01 -1.57522840e+01 | -1.00603956e+01 1.38407164e+01 -1.57522840e+01 6 -1.94357251e+00 -5.78866330e+00 6.50021425e+00 | -1.94357251e+00 -5.78866330e+00 6.50021425e+00 7 2.29434984e+00 1.02296744e+01 1.73338619e+01 | 2.29434984e+00 1.02296744e+01 1.73338619e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35.99312455548112 2^p V(r_1,...,r_N) = 35.993124555481145 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 -2.35488355e+01 -4.70506462e+00 -1.84892187e+01 | -2.35488355e+01 -4.70506462e+00 -1.84892187e+01 1 1.70571024e+01 -1.99242473e+01 -7.15004251e+00 | 1.70571024e+01 -1.99242473e+01 -7.15004251e+00 2 2.38568821e+01 1.21333431e+01 2.25043494e+01 | 2.38568821e+01 1.21333431e+01 2.25043494e+01 3 -1.73651490e+01 1.24959688e+01 3.13491189e+00 | -1.73651490e+01 1.24959688e+01 3.13491189e+00 4 -2.35488355e+01 -4.70506462e+00 -1.84892187e+01 | -2.35488355e+01 -4.70506462e+00 -1.84892187e+01 5 1.70571024e+01 -1.99242473e+01 -7.15004251e+00 | 1.70571024e+01 -1.99242473e+01 -7.15004251e+00 6 2.38568821e+01 1.21333431e+01 2.25043494e+01 | 2.38568821e+01 1.21333431e+01 2.25043494e+01 7 -1.73651490e+01 1.24959688e+01 3.13491189e+00 | -1.73651490e+01 1.24959688e+01 3.13491189e+00 8 -2.35488355e+01 -4.70506462e+00 -1.84892187e+01 | -2.35488355e+01 -4.70506462e+00 -1.84892187e+01 9 1.70571024e+01 -1.99242473e+01 -7.15004251e+00 | 1.70571024e+01 -1.99242473e+01 -7.15004251e+00 10 2.38568821e+01 1.21333431e+01 2.25043494e+01 | 2.38568821e+01 1.21333431e+01 2.25043494e+01 11 -1.73651490e+01 1.24959688e+01 3.13491189e+00 | -1.73651490e+01 1.24959688e+01 3.13491189e+00 12 -2.35488355e+01 -4.70506462e+00 -1.84892187e+01 | -2.35488355e+01 -4.70506462e+00 -1.84892187e+01 13 1.70571024e+01 -1.99242473e+01 -7.15004251e+00 | 1.70571024e+01 -1.99242473e+01 -7.15004251e+00 14 2.38568821e+01 1.21333431e+01 2.25043494e+01 | 2.38568821e+01 1.21333431e+01 2.25043494e+01 15 -1.73651490e+01 1.24959688e+01 3.13491189e+00 | -1.73651490e+01 1.24959688e+01 3.13491189e+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)) = 3.4441654863774325 2^p V(r_1,...,r_N) = 3.4441654863774294 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 -8.82865320e+00 -1.79327364e+01 -2.12198725e+01 | -8.82865320e+00 -1.79327364e+01 -2.12198725e+01 1 1.73831976e+01 7.16816343e+00 -6.92245999e+00 | 1.73831976e+01 7.16816343e+00 -6.92245999e+00 2 9.62919363e+00 1.17075124e+00 9.91523924e+00 | 9.62919363e+00 1.17075124e+00 9.91523924e+00 3 -1.81837380e+01 9.59382175e+00 1.82270932e+01 | -1.81837380e+01 9.59382175e+00 1.82270932e+01 4 -8.82865320e+00 -1.79327364e+01 -2.12198725e+01 | -8.82865320e+00 -1.79327364e+01 -2.12198725e+01 5 1.73831976e+01 7.16816343e+00 -6.92245999e+00 | 1.73831976e+01 7.16816343e+00 -6.92245999e+00 6 9.62919363e+00 1.17075124e+00 9.91523924e+00 | 9.62919363e+00 1.17075124e+00 9.91523924e+00 7 -1.81837380e+01 9.59382175e+00 1.82270932e+01 | -1.81837380e+01 9.59382175e+00 1.82270932e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.889560329841917 2^p V(r_1,...,r_N) = 5.889560329841919 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 -1.31132324e+01 -2.04196859e+01 -9.32142150e+00 | -1.31132324e+01 -2.04196859e+01 -9.32142150e+00 1 7.05808189e+00 8.64961052e+00 -3.17227882e+00 | 7.05808189e+00 8.64961052e+00 -3.17227882e+00 2 2.52428049e+01 -1.04413832e+01 7.09396402e+00 | 2.52428049e+01 -1.04413832e+01 7.09396402e+00 3 -1.91876544e+01 2.22114585e+01 5.39973631e+00 | -1.91876544e+01 2.22114585e+01 5.39973631e+00 4 -1.31132324e+01 -2.04196859e+01 -9.32142150e+00 | -1.31132324e+01 -2.04196859e+01 -9.32142150e+00 5 7.05808189e+00 8.64961052e+00 -3.17227882e+00 | 7.05808189e+00 8.64961052e+00 -3.17227882e+00 6 2.52428049e+01 -1.04413832e+01 7.09396402e+00 | 2.52428049e+01 -1.04413832e+01 7.09396402e+00 7 -1.91876544e+01 2.22114585e+01 5.39973631e+00 | -1.91876544e+01 2.22114585e+01 5.39973631e+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)) = 541.7649295883816 2^p V(r_1,...,r_N) = 541.7649295883812 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 2.89006603e+00 -1.42375374e+01 9.28743022e+00 | 2.89006603e+00 -1.42375374e+01 9.28743022e+00 1 -4.74778375e+00 1.15843312e+01 -5.29350073e+00 | -4.74778375e+00 1.15843312e+01 -5.29350073e+00 2 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 | 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 3 -3.26231747e+00 1.35091534e+01 -1.22228290e+00 | -3.26231747e+00 1.35091534e+01 -1.22228290e+00 4 2.89006603e+00 -1.42375374e+01 9.28743022e+00 | 2.89006603e+00 -1.42375374e+01 9.28743022e+00 5 -4.74778375e+00 1.15843312e+01 -5.29350073e+00 | -4.74778375e+00 1.15843312e+01 -5.29350073e+00 6 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 | 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 7 -3.26231747e+00 1.35091534e+01 -1.22228290e+00 | -3.26231747e+00 1.35091534e+01 -1.22228290e+00 8 2.89006603e+00 -1.42375374e+01 9.28743022e+00 | 2.89006603e+00 -1.42375374e+01 9.28743022e+00 9 -4.74778375e+00 1.15843312e+01 -5.29350073e+00 | -4.74778375e+00 1.15843312e+01 -5.29350073e+00 10 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 | 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 11 -3.26231747e+00 1.35091534e+01 -1.22228290e+00 | -3.26231747e+00 1.35091534e+01 -1.22228290e+00 12 2.89006603e+00 -1.42375374e+01 9.28743022e+00 | 2.89006603e+00 -1.42375374e+01 9.28743022e+00 13 -4.74778375e+00 1.15843312e+01 -5.29350073e+00 | -4.74778375e+00 1.15843312e+01 -5.29350073e+00 14 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 | 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 15 -3.26231747e+00 1.35091534e+01 -1.22228290e+00 | -3.26231747e+00 1.35091534e+01 -1.22228290e+00 16 2.89006603e+00 -1.42375374e+01 9.28743022e+00 | 2.89006603e+00 -1.42375374e+01 9.28743022e+00 17 -4.74778375e+00 1.15843312e+01 -5.29350073e+00 | -4.74778375e+00 1.15843312e+01 -5.29350073e+00 18 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 | 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 19 -3.26231747e+00 1.35091534e+01 -1.22228290e+00 | -3.26231747e+00 1.35091534e+01 -1.22228290e+00 20 2.89006603e+00 -1.42375374e+01 9.28743022e+00 | 2.89006603e+00 -1.42375374e+01 9.28743022e+00 21 -4.74778375e+00 1.15843312e+01 -5.29350073e+00 | -4.74778375e+00 1.15843312e+01 -5.29350073e+00 22 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 | 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 23 -3.26231747e+00 1.35091534e+01 -1.22228290e+00 | -3.26231747e+00 1.35091534e+01 -1.22228290e+00 24 2.89006603e+00 -1.42375374e+01 9.28743022e+00 | 2.89006603e+00 -1.42375374e+01 9.28743022e+00 25 -4.74778375e+00 1.15843312e+01 -5.29350073e+00 | -4.74778375e+00 1.15843312e+01 -5.29350073e+00 26 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 | 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 27 -3.26231747e+00 1.35091534e+01 -1.22228290e+00 | -3.26231747e+00 1.35091534e+01 -1.22228290e+00 28 2.89006603e+00 -1.42375374e+01 9.28743022e+00 | 2.89006603e+00 -1.42375374e+01 9.28743022e+00 29 -4.74778375e+00 1.15843312e+01 -5.29350073e+00 | -4.74778375e+00 1.15843312e+01 -5.29350073e+00 30 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 | 5.12003519e+00 -1.08559472e+01 -2.77164660e+00 31 -3.26231747e+00 1.35091534e+01 -1.22228290e+00 | -3.26231747e+00 1.35091534e+01 -1.22228290e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 229.12391918203838 2^p V(r_1,...,r_N) = 229.12391918203846 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 -7.52755074e+00 -1.08258838e+01 -1.79727317e+01 | -7.52755074e+00 -1.08258838e+01 -1.79727317e+01 1 6.90273699e+00 1.95168376e+01 -4.30332403e+01 | 6.90273699e+00 1.95168376e+01 -4.30332403e+01 2 6.16886866e+00 -1.26886805e+01 3.27408684e+01 | 6.16886866e+00 -1.26886805e+01 3.27408684e+01 3 -5.54405491e+00 3.99772661e+00 2.82651036e+01 | -5.54405491e+00 3.99772661e+00 2.82651036e+01 4 -7.52755074e+00 -1.08258838e+01 -1.79727317e+01 | -7.52755074e+00 -1.08258838e+01 -1.79727317e+01 5 6.90273699e+00 1.95168376e+01 -4.30332403e+01 | 6.90273699e+00 1.95168376e+01 -4.30332403e+01 6 6.16886866e+00 -1.26886805e+01 3.27408684e+01 | 6.16886866e+00 -1.26886805e+01 3.27408684e+01 7 -5.54405491e+00 3.99772661e+00 2.82651036e+01 | -5.54405491e+00 3.99772661e+00 2.82651036e+01 8 -7.52755074e+00 -1.08258838e+01 -1.79727317e+01 | -7.52755074e+00 -1.08258838e+01 -1.79727317e+01 9 6.90273699e+00 1.95168376e+01 -4.30332403e+01 | 6.90273699e+00 1.95168376e+01 -4.30332403e+01 10 6.16886866e+00 -1.26886805e+01 3.27408684e+01 | 6.16886866e+00 -1.26886805e+01 3.27408684e+01 11 -5.54405491e+00 3.99772661e+00 2.82651036e+01 | -5.54405491e+00 3.99772661e+00 2.82651036e+01 12 -7.52755074e+00 -1.08258838e+01 -1.79727317e+01 | -7.52755074e+00 -1.08258838e+01 -1.79727317e+01 13 6.90273699e+00 1.95168376e+01 -4.30332403e+01 | 6.90273699e+00 1.95168376e+01 -4.30332403e+01 14 6.16886866e+00 -1.26886805e+01 3.27408684e+01 | 6.16886866e+00 -1.26886805e+01 3.27408684e+01 15 -5.54405491e+00 3.99772661e+00 2.82651036e+01 | -5.54405491e+00 3.99772661e+00 2.82651036e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 191.42069199003748 2^p V(r_1,...,r_N) = 191.4206919900375 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 1.57301056e+01 -2.98926932e+01 -1.17259152e+01 | 1.57301056e+01 -2.98926932e+01 -1.17259152e+01 1 -1.40563543e+01 3.17846760e+01 -3.82120082e+00 | -1.40563543e+01 3.17846760e+01 -3.82120082e+00 2 -1.93366434e+01 -3.05211294e+01 7.66478531e+00 | -1.93366434e+01 -3.05211294e+01 7.66478531e+00 3 1.76628921e+01 2.86291467e+01 7.88233068e+00 | 1.76628921e+01 2.86291467e+01 7.88233068e+00 4 1.57301056e+01 -2.98926932e+01 -1.17259152e+01 | 1.57301056e+01 -2.98926932e+01 -1.17259152e+01 5 -1.40563543e+01 3.17846760e+01 -3.82120082e+00 | -1.40563543e+01 3.17846760e+01 -3.82120082e+00 6 -1.93366434e+01 -3.05211294e+01 7.66478531e+00 | -1.93366434e+01 -3.05211294e+01 7.66478531e+00 7 1.76628921e+01 2.86291467e+01 7.88233068e+00 | 1.76628921e+01 2.86291467e+01 7.88233068e+00 8 1.57301056e+01 -2.98926932e+01 -1.17259152e+01 | 1.57301056e+01 -2.98926932e+01 -1.17259152e+01 9 -1.40563543e+01 3.17846760e+01 -3.82120082e+00 | -1.40563543e+01 3.17846760e+01 -3.82120082e+00 10 -1.93366434e+01 -3.05211294e+01 7.66478531e+00 | -1.93366434e+01 -3.05211294e+01 7.66478531e+00 11 1.76628921e+01 2.86291467e+01 7.88233068e+00 | 1.76628921e+01 2.86291467e+01 7.88233068e+00 12 1.57301056e+01 -2.98926932e+01 -1.17259152e+01 | 1.57301056e+01 -2.98926932e+01 -1.17259152e+01 13 -1.40563543e+01 3.17846760e+01 -3.82120082e+00 | -1.40563543e+01 3.17846760e+01 -3.82120082e+00 14 -1.93366434e+01 -3.05211294e+01 7.66478531e+00 | -1.93366434e+01 -3.05211294e+01 7.66478531e+00 15 1.76628921e+01 2.86291467e+01 7.88233068e+00 | 1.76628921e+01 2.86291467e+01 7.88233068e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 40.385165512724065 2^p V(r_1,...,r_N) = 40.38516551272408 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 4.47153167e+00 -1.66229064e+01 -1.75227343e+01 | 4.47153167e+00 -1.66229064e+01 -1.75227343e+01 1 1.40267130e+00 2.35717382e+01 -2.11157097e+01 | 1.40267130e+00 2.35717382e+01 -2.11157097e+01 2 6.26873834e+00 -2.57525090e+01 1.63676421e+01 | 6.26873834e+00 -2.57525090e+01 1.63676421e+01 3 -1.21429413e+01 1.88036772e+01 2.22708019e+01 | -1.21429413e+01 1.88036772e+01 2.22708019e+01 4 4.47153167e+00 -1.66229064e+01 -1.75227343e+01 | 4.47153167e+00 -1.66229064e+01 -1.75227343e+01 5 1.40267130e+00 2.35717382e+01 -2.11157097e+01 | 1.40267130e+00 2.35717382e+01 -2.11157097e+01 6 6.26873834e+00 -2.57525090e+01 1.63676421e+01 | 6.26873834e+00 -2.57525090e+01 1.63676421e+01 7 -1.21429413e+01 1.88036772e+01 2.22708019e+01 | -1.21429413e+01 1.88036772e+01 2.22708019e+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)) = 211.1148788706454 2^p V(r_1,...,r_N) = 211.11487887064544 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 -3.52257873e+01 -1.72970236e+01 1.91348040e+00 | -3.52257873e+01 -1.72970236e+01 1.91348040e+00 1 3.41547208e+01 1.95123633e+01 8.60045673e+00 | 3.41547208e+01 1.95123633e+01 8.60045673e+00 2 3.01872937e+01 -1.95825295e+01 -6.94638825e+00 | 3.01872937e+01 -1.95825295e+01 -6.94638825e+00 3 -2.91162272e+01 1.73671898e+01 -3.56754888e+00 | -2.91162272e+01 1.73671898e+01 -3.56754888e+00 4 -3.52257873e+01 -1.72970236e+01 1.91348040e+00 | -3.52257873e+01 -1.72970236e+01 1.91348040e+00 5 3.41547208e+01 1.95123633e+01 8.60045673e+00 | 3.41547208e+01 1.95123633e+01 8.60045673e+00 6 3.01872937e+01 -1.95825295e+01 -6.94638825e+00 | 3.01872937e+01 -1.95825295e+01 -6.94638825e+00 7 -2.91162272e+01 1.73671898e+01 -3.56754888e+00 | -2.91162272e+01 1.73671898e+01 -3.56754888e+00 8 -3.52257873e+01 -1.72970236e+01 1.91348040e+00 | -3.52257873e+01 -1.72970236e+01 1.91348040e+00 9 3.41547208e+01 1.95123633e+01 8.60045673e+00 | 3.41547208e+01 1.95123633e+01 8.60045673e+00 10 3.01872937e+01 -1.95825295e+01 -6.94638825e+00 | 3.01872937e+01 -1.95825295e+01 -6.94638825e+00 11 -2.91162272e+01 1.73671898e+01 -3.56754888e+00 | -2.91162272e+01 1.73671898e+01 -3.56754888e+00 12 -3.52257873e+01 -1.72970236e+01 1.91348040e+00 | -3.52257873e+01 -1.72970236e+01 1.91348040e+00 13 3.41547208e+01 1.95123633e+01 8.60045673e+00 | 3.41547208e+01 1.95123633e+01 8.60045673e+00 14 3.01872937e+01 -1.95825295e+01 -6.94638825e+00 | 3.01872937e+01 -1.95825295e+01 -6.94638825e+00 15 -2.91162272e+01 1.73671898e+01 -3.56754888e+00 | -2.91162272e+01 1.73671898e+01 -3.56754888e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 121.92352429185578 2^p V(r_1,...,r_N) = 121.92352429185578 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 -4.32045638e+01 -1.41869493e+01 -4.46260064e+01 | -4.32045638e+01 -1.41869493e+01 -4.46260064e+01 1 3.88727507e+01 1.82088768e+01 -3.29118862e+01 | 3.88727507e+01 1.82088768e+01 -3.29118862e+01 2 4.10552712e+01 -1.55589805e+01 4.55877479e+01 | 4.10552712e+01 -1.55589805e+01 4.55877479e+01 3 -3.67234581e+01 1.15370530e+01 3.19501448e+01 | -3.67234581e+01 1.15370530e+01 3.19501448e+01 4 -4.32045638e+01 -1.41869493e+01 -4.46260064e+01 | -4.32045638e+01 -1.41869493e+01 -4.46260064e+01 5 3.88727507e+01 1.82088768e+01 -3.29118862e+01 | 3.88727507e+01 1.82088768e+01 -3.29118862e+01 6 4.10552712e+01 -1.55589805e+01 4.55877479e+01 | 4.10552712e+01 -1.55589805e+01 4.55877479e+01 7 -3.67234581e+01 1.15370530e+01 3.19501448e+01 | -3.67234581e+01 1.15370530e+01 3.19501448e+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)) = 59.97970047943393 2^p V(r_1,...,r_N) = 59.97970047943393 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 -2.49167130e+01 -2.14582072e+01 1.39871860e+01 | -2.49167130e+01 -2.14582072e+01 1.39871860e+01 1 2.27863149e+01 1.84609086e+01 6.21267419e+00 | 2.27863149e+01 1.84609086e+01 6.21267419e+00 2 2.46327464e+01 -2.81960591e+01 -8.54328631e+00 | 2.46327464e+01 -2.81960591e+01 -8.54328631e+00 3 -2.25023483e+01 3.11933577e+01 -1.16565739e+01 | -2.25023483e+01 3.11933577e+01 -1.16565739e+01 4 -2.49167130e+01 -2.14582072e+01 1.39871860e+01 | -2.49167130e+01 -2.14582072e+01 1.39871860e+01 5 2.27863149e+01 1.84609086e+01 6.21267419e+00 | 2.27863149e+01 1.84609086e+01 6.21267419e+00 6 2.46327464e+01 -2.81960591e+01 -8.54328631e+00 | 2.46327464e+01 -2.81960591e+01 -8.54328631e+00 7 -2.25023483e+01 3.11933577e+01 -1.16565739e+01 | -2.25023483e+01 3.11933577e+01 -1.16565739e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu Zr, PBC = TTT (Configuration in file "config-AgCuZr-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)) = 447.0825605980785 2^p V(r_1,...,r_N) = 447.0825605980799 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 6.01895101e+00 4.32715965e+01 -2.69943849e+01 | 6.01895101e+00 4.32715965e+01 -2.69943849e+01 1 -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 | -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 2 -5.71472126e+00 3.30042765e+01 6.69127634e+00 | -5.71472126e+00 3.30042765e+01 6.69127634e+00 3 5.22164379e+00 -4.26168750e+01 2.53213152e+01 | 5.22164379e+00 -4.26168750e+01 2.53213152e+01 4 6.01895101e+00 4.32715965e+01 -2.69943849e+01 | 6.01895101e+00 4.32715965e+01 -2.69943849e+01 5 -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 | -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 6 -5.71472126e+00 3.30042765e+01 6.69127634e+00 | -5.71472126e+00 3.30042765e+01 6.69127634e+00 7 5.22164379e+00 -4.26168750e+01 2.53213152e+01 | 5.22164379e+00 -4.26168750e+01 2.53213152e+01 8 6.01895101e+00 4.32715965e+01 -2.69943849e+01 | 6.01895101e+00 4.32715965e+01 -2.69943849e+01 9 -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 | -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 10 -5.71472126e+00 3.30042765e+01 6.69127634e+00 | -5.71472126e+00 3.30042765e+01 6.69127634e+00 11 5.22164379e+00 -4.26168750e+01 2.53213152e+01 | 5.22164379e+00 -4.26168750e+01 2.53213152e+01 12 6.01895101e+00 4.32715965e+01 -2.69943849e+01 | 6.01895101e+00 4.32715965e+01 -2.69943849e+01 13 -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 | -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 14 -5.71472126e+00 3.30042765e+01 6.69127634e+00 | -5.71472126e+00 3.30042765e+01 6.69127634e+00 15 5.22164379e+00 -4.26168750e+01 2.53213152e+01 | 5.22164379e+00 -4.26168750e+01 2.53213152e+01 16 6.01895101e+00 4.32715965e+01 -2.69943849e+01 | 6.01895101e+00 4.32715965e+01 -2.69943849e+01 17 -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 | -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 18 -5.71472126e+00 3.30042765e+01 6.69127634e+00 | -5.71472126e+00 3.30042765e+01 6.69127634e+00 19 5.22164379e+00 -4.26168750e+01 2.53213152e+01 | 5.22164379e+00 -4.26168750e+01 2.53213152e+01 20 6.01895101e+00 4.32715965e+01 -2.69943849e+01 | 6.01895101e+00 4.32715965e+01 -2.69943849e+01 21 -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 | -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 22 -5.71472126e+00 3.30042765e+01 6.69127634e+00 | -5.71472126e+00 3.30042765e+01 6.69127634e+00 23 5.22164379e+00 -4.26168750e+01 2.53213152e+01 | 5.22164379e+00 -4.26168750e+01 2.53213152e+01 24 6.01895101e+00 4.32715965e+01 -2.69943849e+01 | 6.01895101e+00 4.32715965e+01 -2.69943849e+01 25 -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 | -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 26 -5.71472126e+00 3.30042765e+01 6.69127634e+00 | -5.71472126e+00 3.30042765e+01 6.69127634e+00 27 5.22164379e+00 -4.26168750e+01 2.53213152e+01 | 5.22164379e+00 -4.26168750e+01 2.53213152e+01 28 6.01895101e+00 4.32715965e+01 -2.69943849e+01 | 6.01895101e+00 4.32715965e+01 -2.69943849e+01 29 -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 | -5.52587354e+00 -3.36589980e+01 -5.01820665e+00 30 -5.71472126e+00 3.30042765e+01 6.69127634e+00 | -5.71472126e+00 3.30042765e+01 6.69127634e+00 31 5.22164379e+00 -4.26168750e+01 2.53213152e+01 | 5.22164379e+00 -4.26168750e+01 2.53213152e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu Zr, PBC = TTF (Configuration in file "config-AgCuZr-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)) = 168.35083511555558 2^p V(r_1,...,r_N) = 168.35083511555587 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 2.57850063e+00 1.51591053e+01 -3.77064462e+01 | 2.57850063e+00 1.51591053e+01 -3.77064462e+01 1 9.17337968e+00 -2.04990564e+01 -4.69232735e+01 | 9.17337968e+00 -2.04990564e+01 -4.69232735e+01 2 9.06026106e-01 1.92131050e+01 4.68410026e+01 | 9.06026106e-01 1.92131050e+01 4.68410026e+01 3 -1.26579064e+01 -1.38731538e+01 3.77887171e+01 | -1.26579064e+01 -1.38731538e+01 3.77887171e+01 4 2.57850063e+00 1.51591053e+01 -3.77064462e+01 | 2.57850063e+00 1.51591053e+01 -3.77064462e+01 5 9.17337968e+00 -2.04990564e+01 -4.69232735e+01 | 9.17337968e+00 -2.04990564e+01 -4.69232735e+01 6 9.06026106e-01 1.92131050e+01 4.68410026e+01 | 9.06026106e-01 1.92131050e+01 4.68410026e+01 7 -1.26579064e+01 -1.38731538e+01 3.77887171e+01 | -1.26579064e+01 -1.38731538e+01 3.77887171e+01 8 2.57850063e+00 1.51591053e+01 -3.77064462e+01 | 2.57850063e+00 1.51591053e+01 -3.77064462e+01 9 9.17337968e+00 -2.04990564e+01 -4.69232735e+01 | 9.17337968e+00 -2.04990564e+01 -4.69232735e+01 10 9.06026106e-01 1.92131050e+01 4.68410026e+01 | 9.06026106e-01 1.92131050e+01 4.68410026e+01 11 -1.26579064e+01 -1.38731538e+01 3.77887171e+01 | -1.26579064e+01 -1.38731538e+01 3.77887171e+01 12 2.57850063e+00 1.51591053e+01 -3.77064462e+01 | 2.57850063e+00 1.51591053e+01 -3.77064462e+01 13 9.17337968e+00 -2.04990564e+01 -4.69232735e+01 | 9.17337968e+00 -2.04990564e+01 -4.69232735e+01 14 9.06026106e-01 1.92131050e+01 4.68410026e+01 | 9.06026106e-01 1.92131050e+01 4.68410026e+01 15 -1.26579064e+01 -1.38731538e+01 3.77887171e+01 | -1.26579064e+01 -1.38731538e+01 3.77887171e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu Zr, PBC = TFT (Configuration in file "config-AgCuZr-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)) = 109.71432675308232 2^p V(r_1,...,r_N) = 109.71432675308245 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 -2.76048653e+00 -2.79211352e+01 -1.21162543e+01 | -2.76048653e+00 -2.79211352e+01 -1.21162543e+01 1 2.39615141e+01 2.71789067e+01 -1.18695858e+01 | 2.39615141e+01 2.71789067e+01 -1.18695858e+01 2 4.06439195e+00 -3.14988151e+01 7.96523293e+00 | 4.06439195e+00 -3.14988151e+01 7.96523293e+00 3 -2.52654196e+01 3.22410437e+01 1.60206072e+01 | -2.52654196e+01 3.22410437e+01 1.60206072e+01 4 -2.76048653e+00 -2.79211352e+01 -1.21162543e+01 | -2.76048653e+00 -2.79211352e+01 -1.21162543e+01 5 2.39615141e+01 2.71789067e+01 -1.18695858e+01 | 2.39615141e+01 2.71789067e+01 -1.18695858e+01 6 4.06439195e+00 -3.14988151e+01 7.96523293e+00 | 4.06439195e+00 -3.14988151e+01 7.96523293e+00 7 -2.52654196e+01 3.22410437e+01 1.60206072e+01 | -2.52654196e+01 3.22410437e+01 1.60206072e+01 8 -2.76048653e+00 -2.79211352e+01 -1.21162543e+01 | -2.76048653e+00 -2.79211352e+01 -1.21162543e+01 9 2.39615141e+01 2.71789067e+01 -1.18695858e+01 | 2.39615141e+01 2.71789067e+01 -1.18695858e+01 10 4.06439195e+00 -3.14988151e+01 7.96523293e+00 | 4.06439195e+00 -3.14988151e+01 7.96523293e+00 11 -2.52654196e+01 3.22410437e+01 1.60206072e+01 | -2.52654196e+01 3.22410437e+01 1.60206072e+01 12 -2.76048653e+00 -2.79211352e+01 -1.21162543e+01 | -2.76048653e+00 -2.79211352e+01 -1.21162543e+01 13 2.39615141e+01 2.71789067e+01 -1.18695858e+01 | 2.39615141e+01 2.71789067e+01 -1.18695858e+01 14 4.06439195e+00 -3.14988151e+01 7.96523293e+00 | 4.06439195e+00 -3.14988151e+01 7.96523293e+00 15 -2.52654196e+01 3.22410437e+01 1.60206072e+01 | -2.52654196e+01 3.22410437e+01 1.60206072e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu Zr, PBC = TFF (Configuration in file "config-AgCuZr-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)) = 120.06056723507992 2^p V(r_1,...,r_N) = 120.06056723507993 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 -9.72624821e+01 -7.46554414e+01 -6.91239415e+01 | -9.72624821e+01 -7.46554414e+01 -6.91239415e+01 1 5.13653024e+01 1.18507520e+02 -4.59851103e+01 | 5.13653024e+01 1.18507520e+02 -4.59851103e+01 2 6.18834693e+01 -6.51486175e+01 7.74562478e+01 | 6.18834693e+01 -6.51486175e+01 7.74562478e+01 3 -1.59862895e+01 2.12965389e+01 3.76528041e+01 | -1.59862895e+01 2.12965389e+01 3.76528041e+01 4 -9.72624821e+01 -7.46554414e+01 -6.91239415e+01 | -9.72624821e+01 -7.46554414e+01 -6.91239415e+01 5 5.13653024e+01 1.18507520e+02 -4.59851103e+01 | 5.13653024e+01 1.18507520e+02 -4.59851103e+01 6 6.18834693e+01 -6.51486175e+01 7.74562478e+01 | 6.18834693e+01 -6.51486175e+01 7.74562478e+01 7 -1.59862895e+01 2.12965389e+01 3.76528041e+01 | -1.59862895e+01 2.12965389e+01 3.76528041e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu Zr, PBC = FTT (Configuration in file "config-AgCuZr-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)) = 158.53956752087342 2^p V(r_1,...,r_N) = 158.5395675208734 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 -2.99904370e+01 3.19471229e+01 -2.49191776e+01 | -2.99904370e+01 3.19471229e+01 -2.49191776e+01 1 4.02728447e+01 -4.61954803e+00 4.06370084e+00 | 4.02728447e+01 -4.61954803e+00 4.06370084e+00 2 2.45743022e+01 -5.62059780e+00 -1.58610711e+01 | 2.45743022e+01 -5.62059780e+00 -1.58610711e+01 3 -3.48567099e+01 -2.17069771e+01 3.67165479e+01 | -3.48567099e+01 -2.17069771e+01 3.67165479e+01 4 -2.99904370e+01 3.19471229e+01 -2.49191776e+01 | -2.99904370e+01 3.19471229e+01 -2.49191776e+01 5 4.02728447e+01 -4.61954803e+00 4.06370084e+00 | 4.02728447e+01 -4.61954803e+00 4.06370084e+00 6 2.45743022e+01 -5.62059780e+00 -1.58610711e+01 | 2.45743022e+01 -5.62059780e+00 -1.58610711e+01 7 -3.48567099e+01 -2.17069771e+01 3.67165479e+01 | -3.48567099e+01 -2.17069771e+01 3.67165479e+01 8 -2.99904370e+01 3.19471229e+01 -2.49191776e+01 | -2.99904370e+01 3.19471229e+01 -2.49191776e+01 9 4.02728447e+01 -4.61954803e+00 4.06370084e+00 | 4.02728447e+01 -4.61954803e+00 4.06370084e+00 10 2.45743022e+01 -5.62059780e+00 -1.58610711e+01 | 2.45743022e+01 -5.62059780e+00 -1.58610711e+01 11 -3.48567099e+01 -2.17069771e+01 3.67165479e+01 | -3.48567099e+01 -2.17069771e+01 3.67165479e+01 12 -2.99904370e+01 3.19471229e+01 -2.49191776e+01 | -2.99904370e+01 3.19471229e+01 -2.49191776e+01 13 4.02728447e+01 -4.61954803e+00 4.06370084e+00 | 4.02728447e+01 -4.61954803e+00 4.06370084e+00 14 2.45743022e+01 -5.62059780e+00 -1.58610711e+01 | 2.45743022e+01 -5.62059780e+00 -1.58610711e+01 15 -3.48567099e+01 -2.17069771e+01 3.67165479e+01 | -3.48567099e+01 -2.17069771e+01 3.67165479e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu Zr, PBC = FTF (Configuration in file "config-AgCuZr-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)) = 101.2013794090414 2^p V(r_1,...,r_N) = 101.20137940904141 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 -6.81130889e+01 -4.19955827e+01 -5.01258764e+01 | -6.81130889e+01 -4.19955827e+01 -5.01258764e+01 1 7.25198400e+01 4.91874423e+01 -5.42878750e+01 | 7.25198400e+01 4.91874423e+01 -5.42878750e+01 2 4.02171613e+01 -3.29338177e+01 6.81477615e+01 | 4.02171613e+01 -3.29338177e+01 6.81477615e+01 3 -4.46239124e+01 2.57419581e+01 3.62659899e+01 | -4.46239124e+01 2.57419581e+01 3.62659899e+01 4 -6.81130889e+01 -4.19955827e+01 -5.01258764e+01 | -6.81130889e+01 -4.19955827e+01 -5.01258764e+01 5 7.25198400e+01 4.91874423e+01 -5.42878750e+01 | 7.25198400e+01 4.91874423e+01 -5.42878750e+01 6 4.02171613e+01 -3.29338177e+01 6.81477615e+01 | 4.02171613e+01 -3.29338177e+01 6.81477615e+01 7 -4.46239124e+01 2.57419581e+01 3.62659899e+01 | -4.46239124e+01 2.57419581e+01 3.62659899e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu Zr, PBC = FFT (Configuration in file "config-AgCuZr-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)) = 47.70866424471848 2^p V(r_1,...,r_N) = 47.708664244718484 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 -2.51231952e+01 -4.44769956e+01 3.98429974e+01 | -2.51231952e+01 -4.44769956e+01 3.98429974e+01 1 2.36760227e+01 2.76041167e+01 1.56428288e+01 | 2.36760227e+01 2.76041167e+01 1.56428288e+01 2 2.64192628e+01 -3.08481824e+01 -1.45038683e+01 | 2.64192628e+01 -3.08481824e+01 -1.45038683e+01 3 -2.49720903e+01 4.77210613e+01 -4.09819579e+01 | -2.49720903e+01 4.77210613e+01 -4.09819579e+01 4 -2.51231952e+01 -4.44769956e+01 3.98429974e+01 | -2.51231952e+01 -4.44769956e+01 3.98429974e+01 5 2.36760227e+01 2.76041167e+01 1.56428288e+01 | 2.36760227e+01 2.76041167e+01 1.56428288e+01 6 2.64192628e+01 -3.08481824e+01 -1.45038683e+01 | 2.64192628e+01 -3.08481824e+01 -1.45038683e+01 7 -2.49720903e+01 4.77210613e+01 -4.09819579e+01 | -2.49720903e+01 4.77210613e+01 -4.09819579e+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.