!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_Hale_Wong_pairMorse_PdAgH__MO_108983864770_004 Supported species : Ag H Pd 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)) = 1166.06734122 2^p V(r_1,...,r_N) = 1166.06734122 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 -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 | -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 1 5.91827904e+01 3.08752186e+01 -5.04153672e+01 | 5.91827904e+01 3.08752186e+01 -5.04153672e+01 2 4.45976649e+01 -6.05153743e+01 6.90338801e+01 | 4.45976649e+01 -6.05153743e+01 6.90338801e+01 3 -4.95010219e+01 9.25696935e+01 5.07734326e+01 | -4.95010219e+01 9.25696935e+01 5.07734326e+01 4 -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 | -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 5 5.91827904e+01 3.08752186e+01 -5.04153672e+01 | 5.91827904e+01 3.08752186e+01 -5.04153672e+01 6 4.45976649e+01 -6.05153743e+01 6.90338801e+01 | 4.45976649e+01 -6.05153743e+01 6.90338801e+01 7 -4.95010219e+01 9.25696935e+01 5.07734326e+01 | -4.95010219e+01 9.25696935e+01 5.07734326e+01 8 -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 | -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 9 5.91827904e+01 3.08752186e+01 -5.04153672e+01 | 5.91827904e+01 3.08752186e+01 -5.04153672e+01 10 4.45976649e+01 -6.05153743e+01 6.90338801e+01 | 4.45976649e+01 -6.05153743e+01 6.90338801e+01 11 -4.95010219e+01 9.25696935e+01 5.07734326e+01 | -4.95010219e+01 9.25696935e+01 5.07734326e+01 12 -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 | -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 13 5.91827904e+01 3.08752186e+01 -5.04153672e+01 | 5.91827904e+01 3.08752186e+01 -5.04153672e+01 14 4.45976649e+01 -6.05153743e+01 6.90338801e+01 | 4.45976649e+01 -6.05153743e+01 6.90338801e+01 15 -4.95010219e+01 9.25696935e+01 5.07734326e+01 | -4.95010219e+01 9.25696935e+01 5.07734326e+01 16 -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 | -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 17 5.91827904e+01 3.08752186e+01 -5.04153672e+01 | 5.91827904e+01 3.08752186e+01 -5.04153672e+01 18 4.45976649e+01 -6.05153743e+01 6.90338801e+01 | 4.45976649e+01 -6.05153743e+01 6.90338801e+01 19 -4.95010219e+01 9.25696935e+01 5.07734326e+01 | -4.95010219e+01 9.25696935e+01 5.07734326e+01 20 -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 | -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 21 5.91827904e+01 3.08752186e+01 -5.04153672e+01 | 5.91827904e+01 3.08752186e+01 -5.04153672e+01 22 4.45976649e+01 -6.05153743e+01 6.90338801e+01 | 4.45976649e+01 -6.05153743e+01 6.90338801e+01 23 -4.95010219e+01 9.25696935e+01 5.07734326e+01 | -4.95010219e+01 9.25696935e+01 5.07734326e+01 24 -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 | -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 25 5.91827904e+01 3.08752186e+01 -5.04153672e+01 | 5.91827904e+01 3.08752186e+01 -5.04153672e+01 26 4.45976649e+01 -6.05153743e+01 6.90338801e+01 | 4.45976649e+01 -6.05153743e+01 6.90338801e+01 27 -4.95010219e+01 9.25696935e+01 5.07734326e+01 | -4.95010219e+01 9.25696935e+01 5.07734326e+01 28 -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 | -5.42794334e+01 -6.29295379e+01 -6.93919454e+01 29 5.91827904e+01 3.08752186e+01 -5.04153672e+01 | 5.91827904e+01 3.08752186e+01 -5.04153672e+01 30 4.45976649e+01 -6.05153743e+01 6.90338801e+01 | 4.45976649e+01 -6.05153743e+01 6.90338801e+01 31 -4.95010219e+01 9.25696935e+01 5.07734326e+01 | -4.95010219e+01 9.25696935e+01 5.07734326e+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)) = 82.9322848869 2^p V(r_1,...,r_N) = 82.9322848869 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 1.99886336e+00 -7.04592028e+00 -1.53824787e+01 | 1.99886336e+00 -7.04592028e+00 -1.53824787e+01 1 -3.43841669e+00 8.38630593e+00 -1.81681971e+01 | -3.43841669e+00 8.38630593e+00 -1.81681971e+01 2 1.08227422e+01 -7.65162110e+00 1.78417931e+01 | 1.08227422e+01 -7.65162110e+00 1.78417931e+01 3 -9.38318888e+00 6.31123545e+00 1.57088827e+01 | -9.38318888e+00 6.31123545e+00 1.57088827e+01 4 1.99886336e+00 -7.04592028e+00 -1.53824787e+01 | 1.99886336e+00 -7.04592028e+00 -1.53824787e+01 5 -3.43841669e+00 8.38630593e+00 -1.81681971e+01 | -3.43841669e+00 8.38630593e+00 -1.81681971e+01 6 1.08227422e+01 -7.65162110e+00 1.78417931e+01 | 1.08227422e+01 -7.65162110e+00 1.78417931e+01 7 -9.38318888e+00 6.31123545e+00 1.57088827e+01 | -9.38318888e+00 6.31123545e+00 1.57088827e+01 8 1.99886336e+00 -7.04592028e+00 -1.53824787e+01 | 1.99886336e+00 -7.04592028e+00 -1.53824787e+01 9 -3.43841669e+00 8.38630593e+00 -1.81681971e+01 | -3.43841669e+00 8.38630593e+00 -1.81681971e+01 10 1.08227422e+01 -7.65162110e+00 1.78417931e+01 | 1.08227422e+01 -7.65162110e+00 1.78417931e+01 11 -9.38318888e+00 6.31123545e+00 1.57088827e+01 | -9.38318888e+00 6.31123545e+00 1.57088827e+01 12 1.99886336e+00 -7.04592028e+00 -1.53824787e+01 | 1.99886336e+00 -7.04592028e+00 -1.53824787e+01 13 -3.43841669e+00 8.38630593e+00 -1.81681971e+01 | -3.43841669e+00 8.38630593e+00 -1.81681971e+01 14 1.08227422e+01 -7.65162110e+00 1.78417931e+01 | 1.08227422e+01 -7.65162110e+00 1.78417931e+01 15 -9.38318888e+00 6.31123545e+00 1.57088827e+01 | -9.38318888e+00 6.31123545e+00 1.57088827e+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)) = 88.2802217865 2^p V(r_1,...,r_N) = 88.2802217865 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 -1.12713579e+01 -1.65537435e+01 -8.30887329e+00 | -1.12713579e+01 -1.65537435e+01 -8.30887329e+00 1 8.19935486e+00 1.63874360e+01 6.35828908e+00 | 8.19935486e+00 1.63874360e+01 6.35828908e+00 2 9.95184083e+00 -1.68314280e+01 1.12097430e+01 | 9.95184083e+00 -1.68314280e+01 1.12097430e+01 3 -6.87983774e+00 1.69977355e+01 -9.25915880e+00 | -6.87983774e+00 1.69977355e+01 -9.25915880e+00 4 -1.12713579e+01 -1.65537435e+01 -8.30887329e+00 | -1.12713579e+01 -1.65537435e+01 -8.30887329e+00 5 8.19935486e+00 1.63874360e+01 6.35828908e+00 | 8.19935486e+00 1.63874360e+01 6.35828908e+00 6 9.95184083e+00 -1.68314280e+01 1.12097430e+01 | 9.95184083e+00 -1.68314280e+01 1.12097430e+01 7 -6.87983774e+00 1.69977355e+01 -9.25915880e+00 | -6.87983774e+00 1.69977355e+01 -9.25915880e+00 8 -1.12713579e+01 -1.65537435e+01 -8.30887329e+00 | -1.12713579e+01 -1.65537435e+01 -8.30887329e+00 9 8.19935486e+00 1.63874360e+01 6.35828908e+00 | 8.19935486e+00 1.63874360e+01 6.35828908e+00 10 9.95184083e+00 -1.68314280e+01 1.12097430e+01 | 9.95184083e+00 -1.68314280e+01 1.12097430e+01 11 -6.87983774e+00 1.69977355e+01 -9.25915880e+00 | -6.87983774e+00 1.69977355e+01 -9.25915880e+00 12 -1.12713579e+01 -1.65537435e+01 -8.30887329e+00 | -1.12713579e+01 -1.65537435e+01 -8.30887329e+00 13 8.19935486e+00 1.63874360e+01 6.35828908e+00 | 8.19935486e+00 1.63874360e+01 6.35828908e+00 14 9.95184083e+00 -1.68314280e+01 1.12097430e+01 | 9.95184083e+00 -1.68314280e+01 1.12097430e+01 15 -6.87983774e+00 1.69977355e+01 -9.25915880e+00 | -6.87983774e+00 1.69977355e+01 -9.25915880e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 18.2424780937 2^p V(r_1,...,r_N) = 18.2424780937 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 -8.04287003e+00 -1.39827077e+01 -1.79648615e+01 | -8.04287003e+00 -1.39827077e+01 -1.79648615e+01 1 4.47793981e+00 1.33584215e+01 -1.18842802e+01 | 4.47793981e+00 1.33584215e+01 -1.18842802e+01 2 5.92409201e+00 -1.24123868e+01 1.53080168e+01 | 5.92409201e+00 -1.24123868e+01 1.53080168e+01 3 -2.35916179e+00 1.30366730e+01 1.45411249e+01 | -2.35916179e+00 1.30366730e+01 1.45411249e+01 4 -8.04287003e+00 -1.39827077e+01 -1.79648615e+01 | -8.04287003e+00 -1.39827077e+01 -1.79648615e+01 5 4.47793981e+00 1.33584215e+01 -1.18842802e+01 | 4.47793981e+00 1.33584215e+01 -1.18842802e+01 6 5.92409201e+00 -1.24123868e+01 1.53080168e+01 | 5.92409201e+00 -1.24123868e+01 1.53080168e+01 7 -2.35916179e+00 1.30366730e+01 1.45411249e+01 | -2.35916179e+00 1.30366730e+01 1.45411249e+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)) = 143.421281495 2^p V(r_1,...,r_N) = 143.421281495 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 -2.62082570e+01 5.22234424e+00 6.27614023e+00 | -2.62082570e+01 5.22234424e+00 6.27614023e+00 1 2.86267226e+01 -5.69714309e+00 1.59245118e+01 | 2.86267226e+01 -5.69714309e+00 1.59245118e+01 2 2.74791231e+01 8.28099710e+00 -9.12393077e+00 | 2.74791231e+01 8.28099710e+00 -9.12393077e+00 3 -2.98975887e+01 -7.80619826e+00 -1.30767212e+01 | -2.98975887e+01 -7.80619826e+00 -1.30767212e+01 4 -2.62082570e+01 5.22234424e+00 6.27614023e+00 | -2.62082570e+01 5.22234424e+00 6.27614023e+00 5 2.86267226e+01 -5.69714309e+00 1.59245118e+01 | 2.86267226e+01 -5.69714309e+00 1.59245118e+01 6 2.74791231e+01 8.28099710e+00 -9.12393077e+00 | 2.74791231e+01 8.28099710e+00 -9.12393077e+00 7 -2.98975887e+01 -7.80619826e+00 -1.30767212e+01 | -2.98975887e+01 -7.80619826e+00 -1.30767212e+01 8 -2.62082570e+01 5.22234424e+00 6.27614023e+00 | -2.62082570e+01 5.22234424e+00 6.27614023e+00 9 2.86267226e+01 -5.69714309e+00 1.59245118e+01 | 2.86267226e+01 -5.69714309e+00 1.59245118e+01 10 2.74791231e+01 8.28099710e+00 -9.12393077e+00 | 2.74791231e+01 8.28099710e+00 -9.12393077e+00 11 -2.98975887e+01 -7.80619826e+00 -1.30767212e+01 | -2.98975887e+01 -7.80619826e+00 -1.30767212e+01 12 -2.62082570e+01 5.22234424e+00 6.27614023e+00 | -2.62082570e+01 5.22234424e+00 6.27614023e+00 13 2.86267226e+01 -5.69714309e+00 1.59245118e+01 | 2.86267226e+01 -5.69714309e+00 1.59245118e+01 14 2.74791231e+01 8.28099710e+00 -9.12393077e+00 | 2.74791231e+01 8.28099710e+00 -9.12393077e+00 15 -2.98975887e+01 -7.80619826e+00 -1.30767212e+01 | -2.98975887e+01 -7.80619826e+00 -1.30767212e+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)) = 37.0011817737 2^p V(r_1,...,r_N) = 37.0011817737 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 -1.62339505e+01 1.14843867e+01 -1.99284210e+01 | -1.62339505e+01 1.14843867e+01 -1.99284210e+01 1 2.44828206e+01 -8.87017473e+00 -1.23577407e+01 | 2.44828206e+01 -8.87017473e+00 -1.23577407e+01 2 1.60750047e+01 9.76706125e+00 1.83682818e+01 | 1.60750047e+01 9.76706125e+00 1.83682818e+01 3 -2.43238748e+01 -1.23812732e+01 1.39178799e+01 | -2.43238748e+01 -1.23812732e+01 1.39178799e+01 4 -1.62339505e+01 1.14843867e+01 -1.99284210e+01 | -1.62339505e+01 1.14843867e+01 -1.99284210e+01 5 2.44828206e+01 -8.87017473e+00 -1.23577407e+01 | 2.44828206e+01 -8.87017473e+00 -1.23577407e+01 6 1.60750047e+01 9.76706125e+00 1.83682818e+01 | 1.60750047e+01 9.76706125e+00 1.83682818e+01 7 -2.43238748e+01 -1.23812732e+01 1.39178799e+01 | -2.43238748e+01 -1.23812732e+01 1.39178799e+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)) = 17.0570618353 2^p V(r_1,...,r_N) = 17.0570618353 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 -1.36685318e+01 -1.32363786e+01 -4.54028706e+00 | -1.36685318e+01 -1.32363786e+01 -4.54028706e+00 1 1.61683804e+01 1.17704645e+01 -4.13714721e+00 | 1.61683804e+01 1.17704645e+01 -4.13714721e+00 2 1.44385303e+01 -7.15089438e+00 3.12037363e+00 | 1.44385303e+01 -7.15089438e+00 3.12037363e+00 3 -1.69383789e+01 8.61680845e+00 5.55706065e+00 | -1.69383789e+01 8.61680845e+00 5.55706065e+00 4 -1.36685318e+01 -1.32363786e+01 -4.54028706e+00 | -1.36685318e+01 -1.32363786e+01 -4.54028706e+00 5 1.61683804e+01 1.17704645e+01 -4.13714721e+00 | 1.61683804e+01 1.17704645e+01 -4.13714721e+00 6 1.44385303e+01 -7.15089438e+00 3.12037363e+00 | 1.44385303e+01 -7.15089438e+00 3.12037363e+00 7 -1.69383789e+01 8.61680845e+00 5.55706065e+00 | -1.69383789e+01 8.61680845e+00 5.55706065e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = 536.19344444 2^p V(r_1,...,r_N) = 536.19344444 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 -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 | -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 1 5.65548495e+01 6.47823775e+01 -8.80213819e+01 | 5.65548495e+01 6.47823775e+01 -8.80213819e+01 2 6.98731259e+01 -2.56661100e+01 6.23509175e+01 | 6.98731259e+01 -2.56661100e+01 6.23509175e+01 3 -5.97544356e+01 7.84599314e+01 6.30948643e+01 | -5.97544356e+01 7.84599314e+01 6.30948643e+01 4 -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 | -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 5 5.65548495e+01 6.47823775e+01 -8.80213819e+01 | 5.65548495e+01 6.47823775e+01 -8.80213819e+01 6 6.98731259e+01 -2.56661100e+01 6.23509175e+01 | 6.98731259e+01 -2.56661100e+01 6.23509175e+01 7 -5.97544356e+01 7.84599314e+01 6.30948643e+01 | -5.97544356e+01 7.84599314e+01 6.30948643e+01 8 -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 | -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 9 5.65548495e+01 6.47823775e+01 -8.80213819e+01 | 5.65548495e+01 6.47823775e+01 -8.80213819e+01 10 6.98731259e+01 -2.56661100e+01 6.23509175e+01 | 6.98731259e+01 -2.56661100e+01 6.23509175e+01 11 -5.97544356e+01 7.84599314e+01 6.30948643e+01 | -5.97544356e+01 7.84599314e+01 6.30948643e+01 12 -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 | -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 13 5.65548495e+01 6.47823775e+01 -8.80213819e+01 | 5.65548495e+01 6.47823775e+01 -8.80213819e+01 14 6.98731259e+01 -2.56661100e+01 6.23509175e+01 | 6.98731259e+01 -2.56661100e+01 6.23509175e+01 15 -5.97544356e+01 7.84599314e+01 6.30948643e+01 | -5.97544356e+01 7.84599314e+01 6.30948643e+01 16 -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 | -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 17 5.65548495e+01 6.47823775e+01 -8.80213819e+01 | 5.65548495e+01 6.47823775e+01 -8.80213819e+01 18 6.98731259e+01 -2.56661100e+01 6.23509175e+01 | 6.98731259e+01 -2.56661100e+01 6.23509175e+01 19 -5.97544356e+01 7.84599314e+01 6.30948643e+01 | -5.97544356e+01 7.84599314e+01 6.30948643e+01 20 -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 | -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 21 5.65548495e+01 6.47823775e+01 -8.80213819e+01 | 5.65548495e+01 6.47823775e+01 -8.80213819e+01 22 6.98731259e+01 -2.56661100e+01 6.23509175e+01 | 6.98731259e+01 -2.56661100e+01 6.23509175e+01 23 -5.97544356e+01 7.84599314e+01 6.30948643e+01 | -5.97544356e+01 7.84599314e+01 6.30948643e+01 24 -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 | -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 25 5.65548495e+01 6.47823775e+01 -8.80213819e+01 | 5.65548495e+01 6.47823775e+01 -8.80213819e+01 26 6.98731259e+01 -2.56661100e+01 6.23509175e+01 | 6.98731259e+01 -2.56661100e+01 6.23509175e+01 27 -5.97544356e+01 7.84599314e+01 6.30948643e+01 | -5.97544356e+01 7.84599314e+01 6.30948643e+01 28 -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 | -6.66735398e+01 -1.17576199e+02 -3.74243999e+01 29 5.65548495e+01 6.47823775e+01 -8.80213819e+01 | 5.65548495e+01 6.47823775e+01 -8.80213819e+01 30 6.98731259e+01 -2.56661100e+01 6.23509175e+01 | 6.98731259e+01 -2.56661100e+01 6.23509175e+01 31 -5.97544356e+01 7.84599314e+01 6.30948643e+01 | -5.97544356e+01 7.84599314e+01 6.30948643e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = 15.0187509215 2^p V(r_1,...,r_N) = 15.0187509215 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 3.07522017e-01 1.87085505e+01 -1.82220661e+01 | 3.07522017e-01 1.87085505e+01 -1.82220661e+01 1 2.79511069e+00 -2.58112035e+00 -3.56389605e+00 | 2.79511069e+00 -2.58112035e+00 -3.56389605e+00 2 -2.58883759e+00 4.54039908e+00 4.79276587e+00 | -2.58883759e+00 4.54039908e+00 4.79276587e+00 3 -5.13795115e-01 -2.06678292e+01 1.69931963e+01 | -5.13795115e-01 -2.06678292e+01 1.69931963e+01 4 3.07522017e-01 1.87085505e+01 -1.82220661e+01 | 3.07522017e-01 1.87085505e+01 -1.82220661e+01 5 2.79511069e+00 -2.58112035e+00 -3.56389605e+00 | 2.79511069e+00 -2.58112035e+00 -3.56389605e+00 6 -2.58883759e+00 4.54039908e+00 4.79276587e+00 | -2.58883759e+00 4.54039908e+00 4.79276587e+00 7 -5.13795115e-01 -2.06678292e+01 1.69931963e+01 | -5.13795115e-01 -2.06678292e+01 1.69931963e+01 8 3.07522017e-01 1.87085505e+01 -1.82220661e+01 | 3.07522017e-01 1.87085505e+01 -1.82220661e+01 9 2.79511069e+00 -2.58112035e+00 -3.56389605e+00 | 2.79511069e+00 -2.58112035e+00 -3.56389605e+00 10 -2.58883759e+00 4.54039908e+00 4.79276587e+00 | -2.58883759e+00 4.54039908e+00 4.79276587e+00 11 -5.13795115e-01 -2.06678292e+01 1.69931963e+01 | -5.13795115e-01 -2.06678292e+01 1.69931963e+01 12 3.07522017e-01 1.87085505e+01 -1.82220661e+01 | 3.07522017e-01 1.87085505e+01 -1.82220661e+01 13 2.79511069e+00 -2.58112035e+00 -3.56389605e+00 | 2.79511069e+00 -2.58112035e+00 -3.56389605e+00 14 -2.58883759e+00 4.54039908e+00 4.79276587e+00 | -2.58883759e+00 4.54039908e+00 4.79276587e+00 15 -5.13795115e-01 -2.06678292e+01 1.69931963e+01 | -5.13795115e-01 -2.06678292e+01 1.69931963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.87649399675 2^p V(r_1,...,r_N) = -4.87649399675 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 -2.39200069e+00 -5.45920392e+00 2.74106038e+00 | -2.39200069e+00 -5.45920392e+00 2.74106038e+00 1 7.27454284e+00 4.22887408e+00 -3.63043676e+00 | 7.27454284e+00 4.22887408e+00 -3.63043676e+00 2 4.72845509e-01 -2.16721769e+00 -1.52774261e+00 | 4.72845509e-01 -2.16721769e+00 -1.52774261e+00 3 -5.35538766e+00 3.39754754e+00 2.41711899e+00 | -5.35538766e+00 3.39754754e+00 2.41711899e+00 4 -2.39200069e+00 -5.45920392e+00 2.74106038e+00 | -2.39200069e+00 -5.45920392e+00 2.74106038e+00 5 7.27454284e+00 4.22887408e+00 -3.63043676e+00 | 7.27454284e+00 4.22887408e+00 -3.63043676e+00 6 4.72845509e-01 -2.16721769e+00 -1.52774261e+00 | 4.72845509e-01 -2.16721769e+00 -1.52774261e+00 7 -5.35538766e+00 3.39754754e+00 2.41711899e+00 | -5.35538766e+00 3.39754754e+00 2.41711899e+00 8 -2.39200069e+00 -5.45920392e+00 2.74106038e+00 | -2.39200069e+00 -5.45920392e+00 2.74106038e+00 9 7.27454284e+00 4.22887408e+00 -3.63043676e+00 | 7.27454284e+00 4.22887408e+00 -3.63043676e+00 10 4.72845509e-01 -2.16721769e+00 -1.52774261e+00 | 4.72845509e-01 -2.16721769e+00 -1.52774261e+00 11 -5.35538766e+00 3.39754754e+00 2.41711899e+00 | -5.35538766e+00 3.39754754e+00 2.41711899e+00 12 -2.39200069e+00 -5.45920392e+00 2.74106038e+00 | -2.39200069e+00 -5.45920392e+00 2.74106038e+00 13 7.27454284e+00 4.22887408e+00 -3.63043676e+00 | 7.27454284e+00 4.22887408e+00 -3.63043676e+00 14 4.72845509e-01 -2.16721769e+00 -1.52774261e+00 | 4.72845509e-01 -2.16721769e+00 -1.52774261e+00 15 -5.35538766e+00 3.39754754e+00 2.41711899e+00 | -5.35538766e+00 3.39754754e+00 2.41711899e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -2.80802582638 2^p V(r_1,...,r_N) = -2.80802582638 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 -1.90437162e+00 -8.94501135e-01 -2.52233798e+00 | -1.90437162e+00 -8.94501135e-01 -2.52233798e+00 1 1.86942121e+00 3.75225756e-01 -2.87166474e+00 | 1.86942121e+00 3.75225756e-01 -2.87166474e+00 2 1.36552581e+00 -3.27271855e-02 2.66341560e+00 | 1.36552581e+00 -3.27271855e-02 2.66341560e+00 3 -1.33057540e+00 5.52002564e-01 2.73058712e+00 | -1.33057540e+00 5.52002564e-01 2.73058712e+00 4 -1.90437162e+00 -8.94501135e-01 -2.52233798e+00 | -1.90437162e+00 -8.94501135e-01 -2.52233798e+00 5 1.86942121e+00 3.75225756e-01 -2.87166474e+00 | 1.86942121e+00 3.75225756e-01 -2.87166474e+00 6 1.36552581e+00 -3.27271855e-02 2.66341560e+00 | 1.36552581e+00 -3.27271855e-02 2.66341560e+00 7 -1.33057540e+00 5.52002564e-01 2.73058712e+00 | -1.33057540e+00 5.52002564e-01 2.73058712e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -10.7181870817 2^p V(r_1,...,r_N) = -10.7181870817 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 -7.91206361e-01 5.12039842e+00 2.06392121e+00 | -7.91206361e-01 5.12039842e+00 2.06392121e+00 1 1.41847532e+00 -3.21349960e+00 -2.27040667e+00 | 1.41847532e+00 -3.21349960e+00 -2.27040667e+00 2 1.16594225e+00 2.38897238e+00 1.74417017e+00 | 1.16594225e+00 2.38897238e+00 1.74417017e+00 3 -1.79321121e+00 -4.29587120e+00 -1.53768472e+00 | -1.79321121e+00 -4.29587120e+00 -1.53768472e+00 4 -7.91206361e-01 5.12039842e+00 2.06392121e+00 | -7.91206361e-01 5.12039842e+00 2.06392121e+00 5 1.41847532e+00 -3.21349960e+00 -2.27040667e+00 | 1.41847532e+00 -3.21349960e+00 -2.27040667e+00 6 1.16594225e+00 2.38897238e+00 1.74417017e+00 | 1.16594225e+00 2.38897238e+00 1.74417017e+00 7 -1.79321121e+00 -4.29587120e+00 -1.53768472e+00 | -1.79321121e+00 -4.29587120e+00 -1.53768472e+00 8 -7.91206361e-01 5.12039842e+00 2.06392121e+00 | -7.91206361e-01 5.12039842e+00 2.06392121e+00 9 1.41847532e+00 -3.21349960e+00 -2.27040667e+00 | 1.41847532e+00 -3.21349960e+00 -2.27040667e+00 10 1.16594225e+00 2.38897238e+00 1.74417017e+00 | 1.16594225e+00 2.38897238e+00 1.74417017e+00 11 -1.79321121e+00 -4.29587120e+00 -1.53768472e+00 | -1.79321121e+00 -4.29587120e+00 -1.53768472e+00 12 -7.91206361e-01 5.12039842e+00 2.06392121e+00 | -7.91206361e-01 5.12039842e+00 2.06392121e+00 13 1.41847532e+00 -3.21349960e+00 -2.27040667e+00 | 1.41847532e+00 -3.21349960e+00 -2.27040667e+00 14 1.16594225e+00 2.38897238e+00 1.74417017e+00 | 1.16594225e+00 2.38897238e+00 1.74417017e+00 15 -1.79321121e+00 -4.29587120e+00 -1.53768472e+00 | -1.79321121e+00 -4.29587120e+00 -1.53768472e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = 3.0979092061 2^p V(r_1,...,r_N) = 3.0979092061 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 -5.02089131e+00 -3.02222010e+00 -4.33861528e+00 | -5.02089131e+00 -3.02222010e+00 -4.33861528e+00 1 7.78209049e+00 5.58714302e+00 -5.53621921e+00 | 7.78209049e+00 5.58714302e+00 -5.53621921e+00 2 2.96760752e+00 -2.97622206e+00 5.82924867e+00 | 2.96760752e+00 -2.97622206e+00 5.82924867e+00 3 -5.72880671e+00 4.11299142e-01 4.04558582e+00 | -5.72880671e+00 4.11299142e-01 4.04558582e+00 4 -5.02089131e+00 -3.02222010e+00 -4.33861528e+00 | -5.02089131e+00 -3.02222010e+00 -4.33861528e+00 5 7.78209049e+00 5.58714302e+00 -5.53621921e+00 | 7.78209049e+00 5.58714302e+00 -5.53621921e+00 6 2.96760752e+00 -2.97622206e+00 5.82924867e+00 | 2.96760752e+00 -2.97622206e+00 5.82924867e+00 7 -5.72880671e+00 4.11299142e-01 4.04558582e+00 | -5.72880671e+00 4.11299142e-01 4.04558582e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -1.24376426139 2^p V(r_1,...,r_N) = -1.24376426139 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 -2.04203153e+00 -2.15426134e+00 -1.64808821e+00 | -2.04203153e+00 -2.15426134e+00 -1.64808821e+00 1 1.80901317e+00 5.14022769e+00 3.54249671e+00 | 1.80901317e+00 5.14022769e+00 3.54249671e+00 2 7.45939335e-01 -4.93062824e+00 -2.99751660e+00 | 7.45939335e-01 -4.93062824e+00 -2.99751660e+00 3 -5.12920980e-01 1.94466188e+00 1.10310810e+00 | -5.12920980e-01 1.94466188e+00 1.10310810e+00 4 -2.04203153e+00 -2.15426134e+00 -1.64808821e+00 | -2.04203153e+00 -2.15426134e+00 -1.64808821e+00 5 1.80901317e+00 5.14022769e+00 3.54249671e+00 | 1.80901317e+00 5.14022769e+00 3.54249671e+00 6 7.45939335e-01 -4.93062824e+00 -2.99751660e+00 | 7.45939335e-01 -4.93062824e+00 -2.99751660e+00 7 -5.12920980e-01 1.94466188e+00 1.10310810e+00 | -5.12920980e-01 1.94466188e+00 1.10310810e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 338.946218932 2^p V(r_1,...,r_N) = 338.946218932 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 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 | 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 1 -1.76063922e+01 -1.07853799e+01 1.14441280e+01 | -1.76063922e+01 -1.07853799e+01 1.14441280e+01 2 -2.16682149e+01 9.95808812e+00 -8.17525670e+00 | -2.16682149e+01 9.95808812e+00 -8.17525670e+00 3 2.00009675e+01 1.04753718e+01 9.74673071e+00 | 2.00009675e+01 1.04753718e+01 9.74673071e+00 4 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 | 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 5 -1.76063922e+01 -1.07853799e+01 1.14441280e+01 | -1.76063922e+01 -1.07853799e+01 1.14441280e+01 6 -2.16682149e+01 9.95808812e+00 -8.17525670e+00 | -2.16682149e+01 9.95808812e+00 -8.17525670e+00 7 2.00009675e+01 1.04753718e+01 9.74673071e+00 | 2.00009675e+01 1.04753718e+01 9.74673071e+00 8 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 | 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 9 -1.76063922e+01 -1.07853799e+01 1.14441280e+01 | -1.76063922e+01 -1.07853799e+01 1.14441280e+01 10 -2.16682149e+01 9.95808812e+00 -8.17525670e+00 | -2.16682149e+01 9.95808812e+00 -8.17525670e+00 11 2.00009675e+01 1.04753718e+01 9.74673071e+00 | 2.00009675e+01 1.04753718e+01 9.74673071e+00 12 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 | 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 13 -1.76063922e+01 -1.07853799e+01 1.14441280e+01 | -1.76063922e+01 -1.07853799e+01 1.14441280e+01 14 -2.16682149e+01 9.95808812e+00 -8.17525670e+00 | -2.16682149e+01 9.95808812e+00 -8.17525670e+00 15 2.00009675e+01 1.04753718e+01 9.74673071e+00 | 2.00009675e+01 1.04753718e+01 9.74673071e+00 16 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 | 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 17 -1.76063922e+01 -1.07853799e+01 1.14441280e+01 | -1.76063922e+01 -1.07853799e+01 1.14441280e+01 18 -2.16682149e+01 9.95808812e+00 -8.17525670e+00 | -2.16682149e+01 9.95808812e+00 -8.17525670e+00 19 2.00009675e+01 1.04753718e+01 9.74673071e+00 | 2.00009675e+01 1.04753718e+01 9.74673071e+00 20 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 | 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 21 -1.76063922e+01 -1.07853799e+01 1.14441280e+01 | -1.76063922e+01 -1.07853799e+01 1.14441280e+01 22 -2.16682149e+01 9.95808812e+00 -8.17525670e+00 | -2.16682149e+01 9.95808812e+00 -8.17525670e+00 23 2.00009675e+01 1.04753718e+01 9.74673071e+00 | 2.00009675e+01 1.04753718e+01 9.74673071e+00 24 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 | 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 25 -1.76063922e+01 -1.07853799e+01 1.14441280e+01 | -1.76063922e+01 -1.07853799e+01 1.14441280e+01 26 -2.16682149e+01 9.95808812e+00 -8.17525670e+00 | -2.16682149e+01 9.95808812e+00 -8.17525670e+00 27 2.00009675e+01 1.04753718e+01 9.74673071e+00 | 2.00009675e+01 1.04753718e+01 9.74673071e+00 28 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 | 1.92736396e+01 -9.64807993e+00 -1.30156020e+01 29 -1.76063922e+01 -1.07853799e+01 1.14441280e+01 | -1.76063922e+01 -1.07853799e+01 1.14441280e+01 30 -2.16682149e+01 9.95808812e+00 -8.17525670e+00 | -2.16682149e+01 9.95808812e+00 -8.17525670e+00 31 2.00009675e+01 1.04753718e+01 9.74673071e+00 | 2.00009675e+01 1.04753718e+01 9.74673071e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 9.38350792278 2^p V(r_1,...,r_N) = 9.38350792278 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 -5.02319386e+00 -5.25728302e+00 -1.15846069e+01 | -5.02319386e+00 -5.25728302e+00 -1.15846069e+01 1 3.25291471e+00 5.36062358e+00 -9.32554130e+00 | 3.25291471e+00 5.36062358e+00 -9.32554130e+00 2 7.29374584e+00 -4.05271714e+00 1.04956356e+01 | 7.29374584e+00 -4.05271714e+00 1.04956356e+01 3 -5.52346669e+00 3.94937658e+00 1.04145126e+01 | -5.52346669e+00 3.94937658e+00 1.04145126e+01 4 -5.02319386e+00 -5.25728302e+00 -1.15846069e+01 | -5.02319386e+00 -5.25728302e+00 -1.15846069e+01 5 3.25291471e+00 5.36062358e+00 -9.32554130e+00 | 3.25291471e+00 5.36062358e+00 -9.32554130e+00 6 7.29374584e+00 -4.05271714e+00 1.04956356e+01 | 7.29374584e+00 -4.05271714e+00 1.04956356e+01 7 -5.52346669e+00 3.94937658e+00 1.04145126e+01 | -5.52346669e+00 3.94937658e+00 1.04145126e+01 8 -5.02319386e+00 -5.25728302e+00 -1.15846069e+01 | -5.02319386e+00 -5.25728302e+00 -1.15846069e+01 9 3.25291471e+00 5.36062358e+00 -9.32554130e+00 | 3.25291471e+00 5.36062358e+00 -9.32554130e+00 10 7.29374584e+00 -4.05271714e+00 1.04956356e+01 | 7.29374584e+00 -4.05271714e+00 1.04956356e+01 11 -5.52346669e+00 3.94937658e+00 1.04145126e+01 | -5.52346669e+00 3.94937658e+00 1.04145126e+01 12 -5.02319386e+00 -5.25728302e+00 -1.15846069e+01 | -5.02319386e+00 -5.25728302e+00 -1.15846069e+01 13 3.25291471e+00 5.36062358e+00 -9.32554130e+00 | 3.25291471e+00 5.36062358e+00 -9.32554130e+00 14 7.29374584e+00 -4.05271714e+00 1.04956356e+01 | 7.29374584e+00 -4.05271714e+00 1.04956356e+01 15 -5.52346669e+00 3.94937658e+00 1.04145126e+01 | -5.52346669e+00 3.94937658e+00 1.04145126e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 12.7157886025 2^p V(r_1,...,r_N) = 12.7157886025 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 4.03731809e+00 -1.31307642e+01 -3.51658620e+00 | 4.03731809e+00 -1.31307642e+01 -3.51658620e+00 1 -5.71816800e+00 1.24863621e+01 -2.46680603e+00 | -5.71816800e+00 1.24863621e+01 -2.46680603e+00 2 -3.19538327e+00 -1.29850044e+01 2.55720335e+00 | -3.19538327e+00 -1.29850044e+01 2.55720335e+00 3 4.87623318e+00 1.36294065e+01 3.42618888e+00 | 4.87623318e+00 1.36294065e+01 3.42618888e+00 4 4.03731809e+00 -1.31307642e+01 -3.51658620e+00 | 4.03731809e+00 -1.31307642e+01 -3.51658620e+00 5 -5.71816800e+00 1.24863621e+01 -2.46680603e+00 | -5.71816800e+00 1.24863621e+01 -2.46680603e+00 6 -3.19538327e+00 -1.29850044e+01 2.55720335e+00 | -3.19538327e+00 -1.29850044e+01 2.55720335e+00 7 4.87623318e+00 1.36294065e+01 3.42618888e+00 | 4.87623318e+00 1.36294065e+01 3.42618888e+00 8 4.03731809e+00 -1.31307642e+01 -3.51658620e+00 | 4.03731809e+00 -1.31307642e+01 -3.51658620e+00 9 -5.71816800e+00 1.24863621e+01 -2.46680603e+00 | -5.71816800e+00 1.24863621e+01 -2.46680603e+00 10 -3.19538327e+00 -1.29850044e+01 2.55720335e+00 | -3.19538327e+00 -1.29850044e+01 2.55720335e+00 11 4.87623318e+00 1.36294065e+01 3.42618888e+00 | 4.87623318e+00 1.36294065e+01 3.42618888e+00 12 4.03731809e+00 -1.31307642e+01 -3.51658620e+00 | 4.03731809e+00 -1.31307642e+01 -3.51658620e+00 13 -5.71816800e+00 1.24863621e+01 -2.46680603e+00 | -5.71816800e+00 1.24863621e+01 -2.46680603e+00 14 -3.19538327e+00 -1.29850044e+01 2.55720335e+00 | -3.19538327e+00 -1.29850044e+01 2.55720335e+00 15 4.87623318e+00 1.36294065e+01 3.42618888e+00 | 4.87623318e+00 1.36294065e+01 3.42618888e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = -10.6777297939 2^p V(r_1,...,r_N) = -10.6777297939 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 3.15753047e+00 -5.22415110e+00 -4.18007788e+00 | 3.15753047e+00 -5.22415110e+00 -4.18007788e+00 1 -2.57440977e+00 5.93263755e+00 -2.80394175e+00 | -2.57440977e+00 5.93263755e+00 -2.80394175e+00 2 -1.63229993e+00 -4.02719336e+00 3.56971475e+00 | -1.63229993e+00 -4.02719336e+00 3.56971475e+00 3 1.04917923e+00 3.31870690e+00 3.41430488e+00 | 1.04917923e+00 3.31870690e+00 3.41430488e+00 4 3.15753047e+00 -5.22415110e+00 -4.18007788e+00 | 3.15753047e+00 -5.22415110e+00 -4.18007788e+00 5 -2.57440977e+00 5.93263755e+00 -2.80394175e+00 | -2.57440977e+00 5.93263755e+00 -2.80394175e+00 6 -1.63229993e+00 -4.02719336e+00 3.56971475e+00 | -1.63229993e+00 -4.02719336e+00 3.56971475e+00 7 1.04917923e+00 3.31870690e+00 3.41430488e+00 | 1.04917923e+00 3.31870690e+00 3.41430488e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 2.11844560268 2^p V(r_1,...,r_N) = 2.11844560268 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 -1.04466225e+01 -3.50109577e+00 1.34783288e+00 | -1.04466225e+01 -3.50109577e+00 1.34783288e+00 1 1.06083396e+01 6.23595820e+00 2.00285879e+00 | 1.06083396e+01 6.23595820e+00 2.00285879e+00 2 9.81525603e+00 -7.30060127e+00 -1.74757916e+00 | 9.81525603e+00 -7.30060127e+00 -1.74757916e+00 3 -9.97697316e+00 4.56573884e+00 -1.60311251e+00 | -9.97697316e+00 4.56573884e+00 -1.60311251e+00 4 -1.04466225e+01 -3.50109577e+00 1.34783288e+00 | -1.04466225e+01 -3.50109577e+00 1.34783288e+00 5 1.06083396e+01 6.23595820e+00 2.00285879e+00 | 1.06083396e+01 6.23595820e+00 2.00285879e+00 6 9.81525603e+00 -7.30060127e+00 -1.74757916e+00 | 9.81525603e+00 -7.30060127e+00 -1.74757916e+00 7 -9.97697316e+00 4.56573884e+00 -1.60311251e+00 | -9.97697316e+00 4.56573884e+00 -1.60311251e+00 8 -1.04466225e+01 -3.50109577e+00 1.34783288e+00 | -1.04466225e+01 -3.50109577e+00 1.34783288e+00 9 1.06083396e+01 6.23595820e+00 2.00285879e+00 | 1.06083396e+01 6.23595820e+00 2.00285879e+00 10 9.81525603e+00 -7.30060127e+00 -1.74757916e+00 | 9.81525603e+00 -7.30060127e+00 -1.74757916e+00 11 -9.97697316e+00 4.56573884e+00 -1.60311251e+00 | -9.97697316e+00 4.56573884e+00 -1.60311251e+00 12 -1.04466225e+01 -3.50109577e+00 1.34783288e+00 | -1.04466225e+01 -3.50109577e+00 1.34783288e+00 13 1.06083396e+01 6.23595820e+00 2.00285879e+00 | 1.06083396e+01 6.23595820e+00 2.00285879e+00 14 9.81525603e+00 -7.30060127e+00 -1.74757916e+00 | 9.81525603e+00 -7.30060127e+00 -1.74757916e+00 15 -9.97697316e+00 4.56573884e+00 -1.60311251e+00 | -9.97697316e+00 4.56573884e+00 -1.60311251e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 3.69878397174 2^p V(r_1,...,r_N) = 3.69878397174 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 -8.52235254e+00 3.11900706e+00 -1.00476433e+01 | -8.52235254e+00 3.11900706e+00 -1.00476433e+01 1 8.65407166e+00 -7.52242463e-01 -7.48760413e+00 | 8.65407166e+00 -7.52242463e-01 -7.48760413e+00 2 9.23193986e+00 -8.97559579e-01 8.83493228e+00 | 9.23193986e+00 -8.97559579e-01 8.83493228e+00 3 -9.36365898e+00 -1.46920501e+00 8.70031512e+00 | -9.36365898e+00 -1.46920501e+00 8.70031512e+00 4 -8.52235254e+00 3.11900706e+00 -1.00476433e+01 | -8.52235254e+00 3.11900706e+00 -1.00476433e+01 5 8.65407166e+00 -7.52242463e-01 -7.48760413e+00 | 8.65407166e+00 -7.52242463e-01 -7.48760413e+00 6 9.23193986e+00 -8.97559579e-01 8.83493228e+00 | 9.23193986e+00 -8.97559579e-01 8.83493228e+00 7 -9.36365898e+00 -1.46920501e+00 8.70031512e+00 | -9.36365898e+00 -1.46920501e+00 8.70031512e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = -0.77742083655 2^p V(r_1,...,r_N) = -0.77742083655 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 -9.62568093e+00 -8.82777527e+00 -2.64704389e+00 | -9.62568093e+00 -8.82777527e+00 -2.64704389e+00 1 9.00986119e+00 9.34401700e+00 -2.03871750e+00 | 9.00986119e+00 9.34401700e+00 -2.03871750e+00 2 7.94902003e+00 -8.78117571e+00 3.26994644e+00 | 7.94902003e+00 -8.78117571e+00 3.26994644e+00 3 -7.33320029e+00 8.26493398e+00 1.41581495e+00 | -7.33320029e+00 8.26493398e+00 1.41581495e+00 4 -9.62568093e+00 -8.82777527e+00 -2.64704389e+00 | -9.62568093e+00 -8.82777527e+00 -2.64704389e+00 5 9.00986119e+00 9.34401700e+00 -2.03871750e+00 | 9.00986119e+00 9.34401700e+00 -2.03871750e+00 6 7.94902003e+00 -8.78117571e+00 3.26994644e+00 | 7.94902003e+00 -8.78117571e+00 3.26994644e+00 7 -7.33320029e+00 8.26493398e+00 1.41581495e+00 | -7.33320029e+00 8.26493398e+00 1.41581495e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = TTT (Configuration in file "config-AgHPd-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)) = 1653.57494989 2^p V(r_1,...,r_N) = 1653.57494989 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 -3.05867944e+02 3.27550002e+01 -1.63652683e+02 | -3.05867944e+02 3.27550002e+01 -1.63652683e+02 1 3.31693161e+01 6.19311952e+01 -2.48273180e+01 | 3.31693161e+01 6.19311952e+01 -2.48273180e+01 2 3.60094946e+02 -1.72726652e+02 9.54419666e+01 | 3.60094946e+02 -1.72726652e+02 9.54419666e+01 3 -8.73963185e+01 7.80404562e+01 9.30380343e+01 | -8.73963185e+01 7.80404562e+01 9.30380343e+01 4 -3.05867944e+02 3.27550002e+01 -1.63652683e+02 | -3.05867944e+02 3.27550002e+01 -1.63652683e+02 5 3.31693161e+01 6.19311952e+01 -2.48273180e+01 | 3.31693161e+01 6.19311952e+01 -2.48273180e+01 6 3.60094946e+02 -1.72726652e+02 9.54419666e+01 | 3.60094946e+02 -1.72726652e+02 9.54419666e+01 7 -8.73963185e+01 7.80404562e+01 9.30380343e+01 | -8.73963185e+01 7.80404562e+01 9.30380343e+01 8 -3.05867944e+02 3.27550002e+01 -1.63652683e+02 | -3.05867944e+02 3.27550002e+01 -1.63652683e+02 9 3.31693161e+01 6.19311952e+01 -2.48273180e+01 | 3.31693161e+01 6.19311952e+01 -2.48273180e+01 10 3.60094946e+02 -1.72726652e+02 9.54419666e+01 | 3.60094946e+02 -1.72726652e+02 9.54419666e+01 11 -8.73963185e+01 7.80404562e+01 9.30380343e+01 | -8.73963185e+01 7.80404562e+01 9.30380343e+01 12 -3.05867944e+02 3.27550002e+01 -1.63652683e+02 | -3.05867944e+02 3.27550002e+01 -1.63652683e+02 13 3.31693161e+01 6.19311952e+01 -2.48273180e+01 | 3.31693161e+01 6.19311952e+01 -2.48273180e+01 14 3.60094946e+02 -1.72726652e+02 9.54419666e+01 | 3.60094946e+02 -1.72726652e+02 9.54419666e+01 15 -8.73963185e+01 7.80404562e+01 9.30380343e+01 | -8.73963185e+01 7.80404562e+01 9.30380343e+01 16 -3.05867944e+02 3.27550002e+01 -1.63652683e+02 | -3.05867944e+02 3.27550002e+01 -1.63652683e+02 17 3.31693161e+01 6.19311952e+01 -2.48273180e+01 | 3.31693161e+01 6.19311952e+01 -2.48273180e+01 18 3.60094946e+02 -1.72726652e+02 9.54419666e+01 | 3.60094946e+02 -1.72726652e+02 9.54419666e+01 19 -8.73963185e+01 7.80404562e+01 9.30380343e+01 | -8.73963185e+01 7.80404562e+01 9.30380343e+01 20 -3.05867944e+02 3.27550002e+01 -1.63652683e+02 | -3.05867944e+02 3.27550002e+01 -1.63652683e+02 21 3.31693161e+01 6.19311952e+01 -2.48273180e+01 | 3.31693161e+01 6.19311952e+01 -2.48273180e+01 22 3.60094946e+02 -1.72726652e+02 9.54419666e+01 | 3.60094946e+02 -1.72726652e+02 9.54419666e+01 23 -8.73963185e+01 7.80404562e+01 9.30380343e+01 | -8.73963185e+01 7.80404562e+01 9.30380343e+01 24 -3.05867944e+02 3.27550002e+01 -1.63652683e+02 | -3.05867944e+02 3.27550002e+01 -1.63652683e+02 25 3.31693161e+01 6.19311952e+01 -2.48273180e+01 | 3.31693161e+01 6.19311952e+01 -2.48273180e+01 26 3.60094946e+02 -1.72726652e+02 9.54419666e+01 | 3.60094946e+02 -1.72726652e+02 9.54419666e+01 27 -8.73963185e+01 7.80404562e+01 9.30380343e+01 | -8.73963185e+01 7.80404562e+01 9.30380343e+01 28 -3.05867944e+02 3.27550002e+01 -1.63652683e+02 | -3.05867944e+02 3.27550002e+01 -1.63652683e+02 29 3.31693161e+01 6.19311952e+01 -2.48273180e+01 | 3.31693161e+01 6.19311952e+01 -2.48273180e+01 30 3.60094946e+02 -1.72726652e+02 9.54419666e+01 | 3.60094946e+02 -1.72726652e+02 9.54419666e+01 31 -8.73963185e+01 7.80404562e+01 9.30380343e+01 | -8.73963185e+01 7.80404562e+01 9.30380343e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = TTF (Configuration in file "config-AgHPd-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)) = 43.0829995516 2^p V(r_1,...,r_N) = 43.0829995516 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 -1.49967347e+00 -2.80457152e+00 -5.35668214e+00 | -1.49967347e+00 -2.80457152e+00 -5.35668214e+00 1 3.04438896e+00 3.66031383e+00 -2.08012920e+01 | 3.04438896e+00 3.66031383e+00 -2.08012920e+01 2 6.93713100e+00 -1.24222475e+01 1.32804138e+01 | 6.93713100e+00 -1.24222475e+01 1.32804138e+01 3 -8.48184650e+00 1.15665052e+01 1.28775603e+01 | -8.48184650e+00 1.15665052e+01 1.28775603e+01 4 -1.49967347e+00 -2.80457152e+00 -5.35668214e+00 | -1.49967347e+00 -2.80457152e+00 -5.35668214e+00 5 3.04438896e+00 3.66031383e+00 -2.08012920e+01 | 3.04438896e+00 3.66031383e+00 -2.08012920e+01 6 6.93713100e+00 -1.24222475e+01 1.32804138e+01 | 6.93713100e+00 -1.24222475e+01 1.32804138e+01 7 -8.48184650e+00 1.15665052e+01 1.28775603e+01 | -8.48184650e+00 1.15665052e+01 1.28775603e+01 8 -1.49967347e+00 -2.80457152e+00 -5.35668214e+00 | -1.49967347e+00 -2.80457152e+00 -5.35668214e+00 9 3.04438896e+00 3.66031383e+00 -2.08012920e+01 | 3.04438896e+00 3.66031383e+00 -2.08012920e+01 10 6.93713100e+00 -1.24222475e+01 1.32804138e+01 | 6.93713100e+00 -1.24222475e+01 1.32804138e+01 11 -8.48184650e+00 1.15665052e+01 1.28775603e+01 | -8.48184650e+00 1.15665052e+01 1.28775603e+01 12 -1.49967347e+00 -2.80457152e+00 -5.35668214e+00 | -1.49967347e+00 -2.80457152e+00 -5.35668214e+00 13 3.04438896e+00 3.66031383e+00 -2.08012920e+01 | 3.04438896e+00 3.66031383e+00 -2.08012920e+01 14 6.93713100e+00 -1.24222475e+01 1.32804138e+01 | 6.93713100e+00 -1.24222475e+01 1.32804138e+01 15 -8.48184650e+00 1.15665052e+01 1.28775603e+01 | -8.48184650e+00 1.15665052e+01 1.28775603e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = TFT (Configuration in file "config-AgHPd-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)) = 58.8339026061 2^p V(r_1,...,r_N) = 58.8339026061 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 -1.84746930e+01 -2.19547835e+01 -3.13274462e+00 | -1.84746930e+01 -2.19547835e+01 -3.13274462e+00 1 1.36554188e+01 3.55939828e+01 -3.49714356e+00 | 1.36554188e+01 3.55939828e+01 -3.49714356e+00 2 4.93943887e+00 -1.68162528e+01 5.93017578e+00 | 4.93943887e+00 -1.68162528e+01 5.93017578e+00 3 -1.20164619e-01 3.17705347e+00 6.99712405e-01 | -1.20164619e-01 3.17705347e+00 6.99712405e-01 4 -1.84746930e+01 -2.19547835e+01 -3.13274462e+00 | -1.84746930e+01 -2.19547835e+01 -3.13274462e+00 5 1.36554188e+01 3.55939828e+01 -3.49714356e+00 | 1.36554188e+01 3.55939828e+01 -3.49714356e+00 6 4.93943887e+00 -1.68162528e+01 5.93017578e+00 | 4.93943887e+00 -1.68162528e+01 5.93017578e+00 7 -1.20164619e-01 3.17705347e+00 6.99712405e-01 | -1.20164619e-01 3.17705347e+00 6.99712405e-01 8 -1.84746930e+01 -2.19547835e+01 -3.13274462e+00 | -1.84746930e+01 -2.19547835e+01 -3.13274462e+00 9 1.36554188e+01 3.55939828e+01 -3.49714356e+00 | 1.36554188e+01 3.55939828e+01 -3.49714356e+00 10 4.93943887e+00 -1.68162528e+01 5.93017578e+00 | 4.93943887e+00 -1.68162528e+01 5.93017578e+00 11 -1.20164619e-01 3.17705347e+00 6.99712405e-01 | -1.20164619e-01 3.17705347e+00 6.99712405e-01 12 -1.84746930e+01 -2.19547835e+01 -3.13274462e+00 | -1.84746930e+01 -2.19547835e+01 -3.13274462e+00 13 1.36554188e+01 3.55939828e+01 -3.49714356e+00 | 1.36554188e+01 3.55939828e+01 -3.49714356e+00 14 4.93943887e+00 -1.68162528e+01 5.93017578e+00 | 4.93943887e+00 -1.68162528e+01 5.93017578e+00 15 -1.20164619e-01 3.17705347e+00 6.99712405e-01 | -1.20164619e-01 3.17705347e+00 6.99712405e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = TFF (Configuration in file "config-AgHPd-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)) = -3.29897648126 2^p V(r_1,...,r_N) = -3.29897648126 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 -4.93389622e+00 -1.09382587e+01 -6.04822594e+00 | -4.93389622e+00 -1.09382587e+01 -6.04822594e+00 1 5.37064973e+00 1.17529971e+01 -5.31316065e+00 | 5.37064973e+00 1.17529971e+01 -5.31316065e+00 2 8.88796893e-01 1.43511694e-01 7.89413797e+00 | 8.88796893e-01 1.43511694e-01 7.89413797e+00 3 -1.32555040e+00 -9.58250095e-01 3.46724862e+00 | -1.32555040e+00 -9.58250095e-01 3.46724862e+00 4 -4.93389622e+00 -1.09382587e+01 -6.04822594e+00 | -4.93389622e+00 -1.09382587e+01 -6.04822594e+00 5 5.37064973e+00 1.17529971e+01 -5.31316065e+00 | 5.37064973e+00 1.17529971e+01 -5.31316065e+00 6 8.88796893e-01 1.43511694e-01 7.89413797e+00 | 8.88796893e-01 1.43511694e-01 7.89413797e+00 7 -1.32555040e+00 -9.58250095e-01 3.46724862e+00 | -1.32555040e+00 -9.58250095e-01 3.46724862e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = FTT (Configuration in file "config-AgHPd-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)) = 4.81368491644 2^p V(r_1,...,r_N) = 4.81368491644 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 -1.45754875e+01 2.27060935e+00 4.60218614e-01 | -1.45754875e+01 2.27060935e+00 4.60218614e-01 1 7.55563766e+00 -5.04582987e+00 3.48263509e+00 | 7.55563766e+00 -5.04582987e+00 3.48263509e+00 2 8.27529785e+00 3.93333875e+00 -4.23033102e+00 | 8.27529785e+00 3.93333875e+00 -4.23033102e+00 3 -1.25544797e+00 -1.15811823e+00 2.87477316e-01 | -1.25544797e+00 -1.15811823e+00 2.87477316e-01 4 -1.45754875e+01 2.27060935e+00 4.60218614e-01 | -1.45754875e+01 2.27060935e+00 4.60218614e-01 5 7.55563766e+00 -5.04582987e+00 3.48263509e+00 | 7.55563766e+00 -5.04582987e+00 3.48263509e+00 6 8.27529785e+00 3.93333875e+00 -4.23033102e+00 | 8.27529785e+00 3.93333875e+00 -4.23033102e+00 7 -1.25544797e+00 -1.15811823e+00 2.87477316e-01 | -1.25544797e+00 -1.15811823e+00 2.87477316e-01 8 -1.45754875e+01 2.27060935e+00 4.60218614e-01 | -1.45754875e+01 2.27060935e+00 4.60218614e-01 9 7.55563766e+00 -5.04582987e+00 3.48263509e+00 | 7.55563766e+00 -5.04582987e+00 3.48263509e+00 10 8.27529785e+00 3.93333875e+00 -4.23033102e+00 | 8.27529785e+00 3.93333875e+00 -4.23033102e+00 11 -1.25544797e+00 -1.15811823e+00 2.87477316e-01 | -1.25544797e+00 -1.15811823e+00 2.87477316e-01 12 -1.45754875e+01 2.27060935e+00 4.60218614e-01 | -1.45754875e+01 2.27060935e+00 4.60218614e-01 13 7.55563766e+00 -5.04582987e+00 3.48263509e+00 | 7.55563766e+00 -5.04582987e+00 3.48263509e+00 14 8.27529785e+00 3.93333875e+00 -4.23033102e+00 | 8.27529785e+00 3.93333875e+00 -4.23033102e+00 15 -1.25544797e+00 -1.15811823e+00 2.87477316e-01 | -1.25544797e+00 -1.15811823e+00 2.87477316e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = FTF (Configuration in file "config-AgHPd-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)) = -3.23741863885 2^p V(r_1,...,r_N) = -3.23741863885 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 -1.31972000e+00 -9.26519778e-01 -9.16107451e+00 | -1.31972000e+00 -9.26519778e-01 -9.16107451e+00 1 -5.80599224e-01 1.52148131e-01 -2.28033032e+00 | -5.80599224e-01 1.52148131e-01 -2.28033032e+00 2 1.21339127e+01 -9.56931434e-01 3.97691202e+00 | 1.21339127e+01 -9.56931434e-01 3.97691202e+00 3 -1.02335935e+01 1.73130308e+00 7.46449281e+00 | -1.02335935e+01 1.73130308e+00 7.46449281e+00 4 -1.31972000e+00 -9.26519778e-01 -9.16107451e+00 | -1.31972000e+00 -9.26519778e-01 -9.16107451e+00 5 -5.80599224e-01 1.52148131e-01 -2.28033032e+00 | -5.80599224e-01 1.52148131e-01 -2.28033032e+00 6 1.21339127e+01 -9.56931434e-01 3.97691202e+00 | 1.21339127e+01 -9.56931434e-01 3.97691202e+00 7 -1.02335935e+01 1.73130308e+00 7.46449281e+00 | -1.02335935e+01 1.73130308e+00 7.46449281e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = FFT (Configuration in file "config-AgHPd-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)) = -10.3644528353 2^p V(r_1,...,r_N) = -10.3644528353 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 2.10851828e+00 -6.34957779e-01 4.13234350e-02 | 2.10851828e+00 -6.34957779e-01 4.13234350e-02 1 7.38535167e+00 2.44809527e+00 -2.93838398e+00 | 7.38535167e+00 2.44809527e+00 -2.93838398e+00 2 -1.56517013e+00 -3.12402842e+00 5.25494763e-01 | -1.56517013e+00 -3.12402842e+00 5.25494763e-01 3 -7.92869982e+00 1.31089093e+00 2.37156578e+00 | -7.92869982e+00 1.31089093e+00 2.37156578e+00 4 2.10851828e+00 -6.34957779e-01 4.13234350e-02 | 2.10851828e+00 -6.34957779e-01 4.13234350e-02 5 7.38535167e+00 2.44809527e+00 -2.93838398e+00 | 7.38535167e+00 2.44809527e+00 -2.93838398e+00 6 -1.56517013e+00 -3.12402842e+00 5.25494763e-01 | -1.56517013e+00 -3.12402842e+00 5.25494763e-01 7 -7.92869982e+00 1.31089093e+00 2.37156578e+00 | -7.92869982e+00 1.31089093e+00 2.37156578e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.