!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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) = 424.9163332083597 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) = 213.5736098532261 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) = 197.96855167871675 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) = 207.20596607240537 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) = 146.32419218194198 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) = 27.084029257332386 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) = 12.980728996629752 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) = 96.69315986166977 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) = -0.33685149336351855 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) = 3.4441654863774267 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) = 5.889560329841923 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) = 541.7649295883813 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) = 229.12391918203843 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) = 191.42069199003748 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) = 40.385165512724065 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) = 211.11487887064547 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) = 447.08256059808 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) = 168.3508351155558 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) = 109.71432675308247 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) = 47.70866424471849 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.