Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-11 07:51:59) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 Supported species : Ni Ti V random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = -5.255655766342671 2^p V(r_1,...,r_N) = -5.255655766342626 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 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 1 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 2 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 3 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 4 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 5 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 6 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 7 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 8 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 9 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 10 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 11 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 12 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 13 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 14 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 15 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 16 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 17 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 18 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 19 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 20 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 21 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 22 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 23 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 24 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 25 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 26 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 27 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 28 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 29 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 30 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 31 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 16.774042792636497 2^p V(r_1,...,r_N) = 16.77404279263652 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 2.02351095e+01 2.40601357e+01 -1.60163043e+01 | 2.02351095e+01 2.40601357e+01 -1.60163043e+01 1 -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 | -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 2 -1.28643776e+01 -7.39453135e+00 1.24201075e+01 | -1.28643776e+01 -7.39453135e+00 1.24201075e+01 3 1.81132232e+01 -1.69332348e+00 2.03645802e+01 | 1.81132232e+01 -1.69332348e+00 2.03645802e+01 4 2.02351095e+01 2.40601357e+01 -1.60163043e+01 | 2.02351095e+01 2.40601357e+01 -1.60163043e+01 5 -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 | -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 6 -1.28643776e+01 -7.39453135e+00 1.24201075e+01 | -1.28643776e+01 -7.39453135e+00 1.24201075e+01 7 1.81132232e+01 -1.69332348e+00 2.03645802e+01 | 1.81132232e+01 -1.69332348e+00 2.03645802e+01 8 2.02351095e+01 2.40601357e+01 -1.60163043e+01 | 2.02351095e+01 2.40601357e+01 -1.60163043e+01 9 -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 | -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 10 -1.28643776e+01 -7.39453135e+00 1.24201075e+01 | -1.28643776e+01 -7.39453135e+00 1.24201075e+01 11 1.81132232e+01 -1.69332348e+00 2.03645802e+01 | 1.81132232e+01 -1.69332348e+00 2.03645802e+01 12 2.02351095e+01 2.40601357e+01 -1.60163043e+01 | 2.02351095e+01 2.40601357e+01 -1.60163043e+01 13 -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 | -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 14 -1.28643776e+01 -7.39453135e+00 1.24201075e+01 | -1.28643776e+01 -7.39453135e+00 1.24201075e+01 15 1.81132232e+01 -1.69332348e+00 2.03645802e+01 | 1.81132232e+01 -1.69332348e+00 2.03645802e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 2.6973351104117396 2^p V(r_1,...,r_N) = 2.697335110411692 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 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 | 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 1 -1.37999385e+01 1.22361631e+01 -2.52766997e+00 | -1.37999385e+01 1.22361631e+01 -2.52766997e+00 2 -1.47146143e+01 -1.71322599e+01 5.66140043e+00 | -1.47146143e+01 -1.71322599e+01 5.66140043e+00 3 1.88660850e+01 2.03874995e+01 7.80195296e+00 | 1.88660850e+01 2.03874995e+01 7.80195296e+00 4 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 | 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 5 -1.37999385e+01 1.22361631e+01 -2.52766997e+00 | -1.37999385e+01 1.22361631e+01 -2.52766997e+00 6 -1.47146143e+01 -1.71322599e+01 5.66140043e+00 | -1.47146143e+01 -1.71322599e+01 5.66140043e+00 7 1.88660850e+01 2.03874995e+01 7.80195296e+00 | 1.88660850e+01 2.03874995e+01 7.80195296e+00 8 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 | 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 9 -1.37999385e+01 1.22361631e+01 -2.52766997e+00 | -1.37999385e+01 1.22361631e+01 -2.52766997e+00 10 -1.47146143e+01 -1.71322599e+01 5.66140043e+00 | -1.47146143e+01 -1.71322599e+01 5.66140043e+00 11 1.88660850e+01 2.03874995e+01 7.80195296e+00 | 1.88660850e+01 2.03874995e+01 7.80195296e+00 12 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 | 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 13 -1.37999385e+01 1.22361631e+01 -2.52766997e+00 | -1.37999385e+01 1.22361631e+01 -2.52766997e+00 14 -1.47146143e+01 -1.71322599e+01 5.66140043e+00 | -1.47146143e+01 -1.71322599e+01 5.66140043e+00 15 1.88660850e+01 2.03874995e+01 7.80195296e+00 | 1.88660850e+01 2.03874995e+01 7.80195296e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -1.1608732684511796 2^p V(r_1,...,r_N) = -1.1608732684511867 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 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 | 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 1 -1.18724092e+01 1.39537607e+01 -9.69033606e+00 | -1.18724092e+01 1.39537607e+01 -9.69033606e+00 2 -9.87422621e+00 -1.22061365e+01 1.03613997e+01 | -9.87422621e+00 -1.22061365e+01 1.03613997e+01 3 1.18200480e+01 1.49106392e+01 1.06778112e+01 | 1.18200480e+01 1.49106392e+01 1.06778112e+01 4 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 | 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 5 -1.18724092e+01 1.39537607e+01 -9.69033606e+00 | -1.18724092e+01 1.39537607e+01 -9.69033606e+00 6 -9.87422621e+00 -1.22061365e+01 1.03613997e+01 | -9.87422621e+00 -1.22061365e+01 1.03613997e+01 7 1.18200480e+01 1.49106392e+01 1.06778112e+01 | 1.18200480e+01 1.49106392e+01 1.06778112e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 3.484220701858397 2^p V(r_1,...,r_N) = 3.4842207018583538 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 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 1 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 2 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 3 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 4 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 5 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 6 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 7 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 8 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 9 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 10 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 11 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 12 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 13 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 14 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 15 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = 12.447499311135799 2^p V(r_1,...,r_N) = 12.44749931113584 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 -3.18513220e+01 -1.46313663e+01 -1.67729244e+01 | -3.18513220e+01 -1.46313663e+01 -1.67729244e+01 1 2.62730154e+01 1.90556567e+01 -1.44897441e+01 | 2.62730154e+01 1.90556567e+01 -1.44897441e+01 2 1.73017729e+01 -4.95143411e+00 1.74533028e+01 | 1.73017729e+01 -4.95143411e+00 1.74533028e+01 3 -1.17234662e+01 5.27143718e-01 1.38093657e+01 | -1.17234662e+01 5.27143718e-01 1.38093657e+01 4 -3.18513220e+01 -1.46313663e+01 -1.67729244e+01 | -3.18513220e+01 -1.46313663e+01 -1.67729244e+01 5 2.62730154e+01 1.90556567e+01 -1.44897441e+01 | 2.62730154e+01 1.90556567e+01 -1.44897441e+01 6 1.73017729e+01 -4.95143411e+00 1.74533028e+01 | 1.73017729e+01 -4.95143411e+00 1.74533028e+01 7 -1.17234662e+01 5.27143718e-01 1.38093657e+01 | -1.17234662e+01 5.27143718e-01 1.38093657e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -9.531073894367049 2^p V(r_1,...,r_N) = -9.53107389436704 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 -8.22299400e+00 -9.68392040e+00 5.32703695e+00 | -8.22299400e+00 -9.68392040e+00 5.32703695e+00 1 7.81045591e+00 1.18585521e+01 -7.47188926e+00 | 7.81045591e+00 1.18585521e+01 -7.47188926e+00 2 6.17516582e+00 -1.02246483e+01 4.23018873e+00 | 6.17516582e+00 -1.02246483e+01 4.23018873e+00 3 -5.76262773e+00 8.05001660e+00 -2.08533642e+00 | -5.76262773e+00 8.05001660e+00 -2.08533642e+00 4 -8.22299400e+00 -9.68392040e+00 5.32703695e+00 | -8.22299400e+00 -9.68392040e+00 5.32703695e+00 5 7.81045591e+00 1.18585521e+01 -7.47188926e+00 | 7.81045591e+00 1.18585521e+01 -7.47188926e+00 6 6.17516582e+00 -1.02246483e+01 4.23018873e+00 | 6.17516582e+00 -1.02246483e+01 4.23018873e+00 7 -5.76262773e+00 8.05001660e+00 -2.08533642e+00 | -5.76262773e+00 8.05001660e+00 -2.08533642e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 192.68130727385608 2^p V(r_1,...,r_N) = 192.68130727385608 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 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 1 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 2 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 3 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 4 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 5 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 6 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 7 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 8 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 9 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 10 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 11 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 12 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 13 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 14 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 15 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 16 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 17 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 18 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 19 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 20 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 21 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 22 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 23 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 24 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 25 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 26 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 27 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 28 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 29 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 30 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 31 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 144.08495293495352 2^p V(r_1,...,r_N) = 144.08495293495346 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 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 | 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 1 -2.03385543e+01 1.79970840e+01 -3.56479608e+01 | -2.03385543e+01 1.79970840e+01 -3.56479608e+01 2 -1.71327148e+01 -2.01961979e+01 3.50754921e+01 | -1.71327148e+01 -2.01961979e+01 3.50754921e+01 3 2.31849162e+01 1.79385460e+01 3.34798510e+01 | 2.31849162e+01 1.79385460e+01 3.34798510e+01 4 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 | 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 5 -2.03385543e+01 1.79970840e+01 -3.56479608e+01 | -2.03385543e+01 1.79970840e+01 -3.56479608e+01 6 -1.71327148e+01 -2.01961979e+01 3.50754921e+01 | -1.71327148e+01 -2.01961979e+01 3.50754921e+01 7 2.31849162e+01 1.79385460e+01 3.34798510e+01 | 2.31849162e+01 1.79385460e+01 3.34798510e+01 8 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 | 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 9 -2.03385543e+01 1.79970840e+01 -3.56479608e+01 | -2.03385543e+01 1.79970840e+01 -3.56479608e+01 10 -1.71327148e+01 -2.01961979e+01 3.50754921e+01 | -1.71327148e+01 -2.01961979e+01 3.50754921e+01 11 2.31849162e+01 1.79385460e+01 3.34798510e+01 | 2.31849162e+01 1.79385460e+01 3.34798510e+01 12 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 | 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 13 -2.03385543e+01 1.79970840e+01 -3.56479608e+01 | -2.03385543e+01 1.79970840e+01 -3.56479608e+01 14 -1.71327148e+01 -2.01961979e+01 3.50754921e+01 | -1.71327148e+01 -2.01961979e+01 3.50754921e+01 15 2.31849162e+01 1.79385460e+01 3.34798510e+01 | 2.31849162e+01 1.79385460e+01 3.34798510e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 91.35710002392501 2^p V(r_1,...,r_N) = 91.35710002392511 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 -4.35071618e+00 -2.62609891e+01 4.72508285e+00 | -4.35071618e+00 -2.62609891e+01 4.72508285e+00 1 -1.27103099e+01 2.48487392e+01 8.11483333e+00 | -1.27103099e+01 2.48487392e+01 8.11483333e+00 2 9.08464450e+00 -2.46077790e+01 -5.46980191e+00 | 9.08464450e+00 -2.46077790e+01 -5.46980191e+00 3 7.97638157e+00 2.60200289e+01 -7.37011427e+00 | 7.97638157e+00 2.60200289e+01 -7.37011427e+00 4 -4.35071618e+00 -2.62609891e+01 4.72508285e+00 | -4.35071618e+00 -2.62609891e+01 4.72508285e+00 5 -1.27103099e+01 2.48487392e+01 8.11483333e+00 | -1.27103099e+01 2.48487392e+01 8.11483333e+00 6 9.08464450e+00 -2.46077790e+01 -5.46980191e+00 | 9.08464450e+00 -2.46077790e+01 -5.46980191e+00 7 7.97638157e+00 2.60200289e+01 -7.37011427e+00 | 7.97638157e+00 2.60200289e+01 -7.37011427e+00 8 -4.35071618e+00 -2.62609891e+01 4.72508285e+00 | -4.35071618e+00 -2.62609891e+01 4.72508285e+00 9 -1.27103099e+01 2.48487392e+01 8.11483333e+00 | -1.27103099e+01 2.48487392e+01 8.11483333e+00 10 9.08464450e+00 -2.46077790e+01 -5.46980191e+00 | 9.08464450e+00 -2.46077790e+01 -5.46980191e+00 11 7.97638157e+00 2.60200289e+01 -7.37011427e+00 | 7.97638157e+00 2.60200289e+01 -7.37011427e+00 12 -4.35071618e+00 -2.62609891e+01 4.72508285e+00 | -4.35071618e+00 -2.62609891e+01 4.72508285e+00 13 -1.27103099e+01 2.48487392e+01 8.11483333e+00 | -1.27103099e+01 2.48487392e+01 8.11483333e+00 14 9.08464450e+00 -2.46077790e+01 -5.46980191e+00 | 9.08464450e+00 -2.46077790e+01 -5.46980191e+00 15 7.97638157e+00 2.60200289e+01 -7.37011427e+00 | 7.97638157e+00 2.60200289e+01 -7.37011427e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 27.889497761765536 2^p V(r_1,...,r_N) = 27.889497761765526 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 -1.54666101e+00 -1.58396618e+01 -1.82659931e+01 | -1.54666101e+00 -1.58396618e+01 -1.82659931e+01 1 -6.02308436e-01 1.20409879e+01 -1.19508906e+01 | -6.02308436e-01 1.20409879e+01 -1.19508906e+01 2 -6.28211431e+00 -2.09872876e+01 1.70543676e+01 | -6.28211431e+00 -2.09872876e+01 1.70543676e+01 3 8.43108375e+00 2.47859616e+01 1.31625160e+01 | 8.43108375e+00 2.47859616e+01 1.31625160e+01 4 -1.54666101e+00 -1.58396618e+01 -1.82659931e+01 | -1.54666101e+00 -1.58396618e+01 -1.82659931e+01 5 -6.02308436e-01 1.20409879e+01 -1.19508906e+01 | -6.02308436e-01 1.20409879e+01 -1.19508906e+01 6 -6.28211431e+00 -2.09872876e+01 1.70543676e+01 | -6.28211431e+00 -2.09872876e+01 1.70543676e+01 7 8.43108375e+00 2.47859616e+01 1.31625160e+01 | 8.43108375e+00 2.47859616e+01 1.31625160e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 187.14907909988088 2^p V(r_1,...,r_N) = 187.14907909988113 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 -3.17606238e+01 2.07420994e+00 1.31434318e+01 | -3.17606238e+01 2.07420994e+00 1.31434318e+01 1 3.18891373e+01 8.66269089e+00 -9.92592948e+00 | 3.18891373e+01 8.66269089e+00 -9.92592948e+00 2 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 | 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 3 -3.68390275e+01 3.93155852e+00 -2.06705342e+00 | -3.68390275e+01 3.93155852e+00 -2.06705342e+00 4 -3.17606238e+01 2.07420994e+00 1.31434318e+01 | -3.17606238e+01 2.07420994e+00 1.31434318e+01 5 3.18891373e+01 8.66269089e+00 -9.92592948e+00 | 3.18891373e+01 8.66269089e+00 -9.92592948e+00 6 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 | 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 7 -3.68390275e+01 3.93155852e+00 -2.06705342e+00 | -3.68390275e+01 3.93155852e+00 -2.06705342e+00 8 -3.17606238e+01 2.07420994e+00 1.31434318e+01 | -3.17606238e+01 2.07420994e+00 1.31434318e+01 9 3.18891373e+01 8.66269089e+00 -9.92592948e+00 | 3.18891373e+01 8.66269089e+00 -9.92592948e+00 10 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 | 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 11 -3.68390275e+01 3.93155852e+00 -2.06705342e+00 | -3.68390275e+01 3.93155852e+00 -2.06705342e+00 12 -3.17606238e+01 2.07420994e+00 1.31434318e+01 | -3.17606238e+01 2.07420994e+00 1.31434318e+01 13 3.18891373e+01 8.66269089e+00 -9.92592948e+00 | 3.18891373e+01 8.66269089e+00 -9.92592948e+00 14 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 | 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 15 -3.68390275e+01 3.93155852e+00 -2.06705342e+00 | -3.68390275e+01 3.93155852e+00 -2.06705342e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 57.18928833890545 2^p V(r_1,...,r_N) = 57.18928833890545 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 -2.25944986e+01 4.21641180e+00 -2.22393966e+01 | -2.25944986e+01 4.21641180e+00 -2.22393966e+01 1 3.07031864e+01 -2.67480021e-01 -2.70267907e+01 | 3.07031864e+01 -2.67480021e-01 -2.70267907e+01 2 2.18308738e+01 -7.23390051e+00 2.12740815e+01 | 2.18308738e+01 -7.23390051e+00 2.12740815e+01 3 -2.99395616e+01 3.28496872e+00 2.79921057e+01 | -2.99395616e+01 3.28496872e+00 2.79921057e+01 4 -2.25944986e+01 4.21641180e+00 -2.22393966e+01 | -2.25944986e+01 4.21641180e+00 -2.22393966e+01 5 3.07031864e+01 -2.67480021e-01 -2.70267907e+01 | 3.07031864e+01 -2.67480021e-01 -2.70267907e+01 6 2.18308738e+01 -7.23390051e+00 2.12740815e+01 | 2.18308738e+01 -7.23390051e+00 2.12740815e+01 7 -2.99395616e+01 3.28496872e+00 2.79921057e+01 | -2.99395616e+01 3.28496872e+00 2.79921057e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 25.37476184925892 2^p V(r_1,...,r_N) = 25.374761849258928 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 -1.63217237e+01 -1.95166644e+01 4.97823167e+00 | -1.63217237e+01 -1.95166644e+01 4.97823167e+00 1 2.19480599e+01 1.65442138e+01 5.91922395e+00 | 2.19480599e+01 1.65442138e+01 5.91922395e+00 2 1.23308238e+01 -1.12977526e+01 -5.72588630e+00 | 1.23308238e+01 -1.12977526e+01 -5.72588630e+00 3 -1.79571600e+01 1.42702032e+01 -5.17156933e+00 | -1.79571600e+01 1.42702032e+01 -5.17156933e+00 4 -1.63217237e+01 -1.95166644e+01 4.97823167e+00 | -1.63217237e+01 -1.95166644e+01 4.97823167e+00 5 2.19480599e+01 1.65442138e+01 5.91922395e+00 | 2.19480599e+01 1.65442138e+01 5.91922395e+00 6 1.23308238e+01 -1.12977526e+01 -5.72588630e+00 | 1.23308238e+01 -1.12977526e+01 -5.72588630e+00 7 -1.79571600e+01 1.42702032e+01 -5.17156933e+00 | -1.79571600e+01 1.42702032e+01 -5.17156933e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-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)) = 52.04661201882248 2^p V(r_1,...,r_N) = 52.04661201882254 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 -1.18760415e+01 9.36960618e+00 6.84674840e+00 | -1.18760415e+01 9.36960618e+00 6.84674840e+00 1 1.13625670e+01 -1.25005560e+01 4.70569777e+00 | 1.13625670e+01 -1.25005560e+01 4.70569777e+00 2 7.41893850e+00 8.89500112e+00 -7.72044288e+00 | 7.41893850e+00 8.89500112e+00 -7.72044288e+00 3 -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 | -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 4 -1.18760415e+01 9.36960618e+00 6.84674840e+00 | -1.18760415e+01 9.36960618e+00 6.84674840e+00 5 1.13625670e+01 -1.25005560e+01 4.70569777e+00 | 1.13625670e+01 -1.25005560e+01 4.70569777e+00 6 7.41893850e+00 8.89500112e+00 -7.72044288e+00 | 7.41893850e+00 8.89500112e+00 -7.72044288e+00 7 -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 | -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 8 -1.18760415e+01 9.36960618e+00 6.84674840e+00 | -1.18760415e+01 9.36960618e+00 6.84674840e+00 9 1.13625670e+01 -1.25005560e+01 4.70569777e+00 | 1.13625670e+01 -1.25005560e+01 4.70569777e+00 10 7.41893850e+00 8.89500112e+00 -7.72044288e+00 | 7.41893850e+00 8.89500112e+00 -7.72044288e+00 11 -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 | -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 12 -1.18760415e+01 9.36960618e+00 6.84674840e+00 | -1.18760415e+01 9.36960618e+00 6.84674840e+00 13 1.13625670e+01 -1.25005560e+01 4.70569777e+00 | 1.13625670e+01 -1.25005560e+01 4.70569777e+00 14 7.41893850e+00 8.89500112e+00 -7.72044288e+00 | 7.41893850e+00 8.89500112e+00 -7.72044288e+00 15 -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 | -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 16 -1.18760415e+01 9.36960618e+00 6.84674840e+00 | -1.18760415e+01 9.36960618e+00 6.84674840e+00 17 1.13625670e+01 -1.25005560e+01 4.70569777e+00 | 1.13625670e+01 -1.25005560e+01 4.70569777e+00 18 7.41893850e+00 8.89500112e+00 -7.72044288e+00 | 7.41893850e+00 8.89500112e+00 -7.72044288e+00 19 -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 | -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 20 -1.18760415e+01 9.36960618e+00 6.84674840e+00 | -1.18760415e+01 9.36960618e+00 6.84674840e+00 21 1.13625670e+01 -1.25005560e+01 4.70569777e+00 | 1.13625670e+01 -1.25005560e+01 4.70569777e+00 22 7.41893850e+00 8.89500112e+00 -7.72044288e+00 | 7.41893850e+00 8.89500112e+00 -7.72044288e+00 23 -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 | -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 24 -1.18760415e+01 9.36960618e+00 6.84674840e+00 | -1.18760415e+01 9.36960618e+00 6.84674840e+00 25 1.13625670e+01 -1.25005560e+01 4.70569777e+00 | 1.13625670e+01 -1.25005560e+01 4.70569777e+00 26 7.41893850e+00 8.89500112e+00 -7.72044288e+00 | 7.41893850e+00 8.89500112e+00 -7.72044288e+00 27 -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 | -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 28 -1.18760415e+01 9.36960618e+00 6.84674840e+00 | -1.18760415e+01 9.36960618e+00 6.84674840e+00 29 1.13625670e+01 -1.25005560e+01 4.70569777e+00 | 1.13625670e+01 -1.25005560e+01 4.70569777e+00 30 7.41893850e+00 8.89500112e+00 -7.72044288e+00 | 7.41893850e+00 8.89500112e+00 -7.72044288e+00 31 -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 | -6.90546398e+00 -5.76405134e+00 -3.83200329e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -26.937309031032996 2^p V(r_1,...,r_N) = -26.937309031033013 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 2.17421729e+00 -3.16575702e+00 -8.92147928e+00 | 2.17421729e+00 -3.16575702e+00 -8.92147928e+00 1 -2.06820095e+00 4.52188157e+00 -1.03143123e+01 | -2.06820095e+00 4.52188157e+00 -1.03143123e+01 2 -3.46109794e+00 -4.12657426e+00 1.03125086e+01 | -3.46109794e+00 -4.12657426e+00 1.03125086e+01 3 3.35508160e+00 2.77044972e+00 8.92328300e+00 | 3.35508160e+00 2.77044972e+00 8.92328300e+00 4 2.17421729e+00 -3.16575702e+00 -8.92147928e+00 | 2.17421729e+00 -3.16575702e+00 -8.92147928e+00 5 -2.06820095e+00 4.52188157e+00 -1.03143123e+01 | -2.06820095e+00 4.52188157e+00 -1.03143123e+01 6 -3.46109794e+00 -4.12657426e+00 1.03125086e+01 | -3.46109794e+00 -4.12657426e+00 1.03125086e+01 7 3.35508160e+00 2.77044972e+00 8.92328300e+00 | 3.35508160e+00 2.77044972e+00 8.92328300e+00 8 2.17421729e+00 -3.16575702e+00 -8.92147928e+00 | 2.17421729e+00 -3.16575702e+00 -8.92147928e+00 9 -2.06820095e+00 4.52188157e+00 -1.03143123e+01 | -2.06820095e+00 4.52188157e+00 -1.03143123e+01 10 -3.46109794e+00 -4.12657426e+00 1.03125086e+01 | -3.46109794e+00 -4.12657426e+00 1.03125086e+01 11 3.35508160e+00 2.77044972e+00 8.92328300e+00 | 3.35508160e+00 2.77044972e+00 8.92328300e+00 12 2.17421729e+00 -3.16575702e+00 -8.92147928e+00 | 2.17421729e+00 -3.16575702e+00 -8.92147928e+00 13 -2.06820095e+00 4.52188157e+00 -1.03143123e+01 | -2.06820095e+00 4.52188157e+00 -1.03143123e+01 14 -3.46109794e+00 -4.12657426e+00 1.03125086e+01 | -3.46109794e+00 -4.12657426e+00 1.03125086e+01 15 3.35508160e+00 2.77044972e+00 8.92328300e+00 | 3.35508160e+00 2.77044972e+00 8.92328300e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-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)) = -22.748439013927104 2^p V(r_1,...,r_N) = -22.748439013927072 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 2.25229240e+00 -1.00518639e+01 1.65096158e+00 | 2.25229240e+00 -1.00518639e+01 1.65096158e+00 1 1.86318752e+00 9.87926175e+00 -1.15952984e+00 | 1.86318752e+00 9.87926175e+00 -1.15952984e+00 2 -2.45697195e+00 -9.61121430e+00 -2.53836531e+00 | -2.45697195e+00 -9.61121430e+00 -2.53836531e+00 3 -1.65850797e+00 9.78381650e+00 2.04693357e+00 | -1.65850797e+00 9.78381650e+00 2.04693357e+00 4 2.25229240e+00 -1.00518639e+01 1.65096158e+00 | 2.25229240e+00 -1.00518639e+01 1.65096158e+00 5 1.86318752e+00 9.87926175e+00 -1.15952984e+00 | 1.86318752e+00 9.87926175e+00 -1.15952984e+00 6 -2.45697195e+00 -9.61121430e+00 -2.53836531e+00 | -2.45697195e+00 -9.61121430e+00 -2.53836531e+00 7 -1.65850797e+00 9.78381650e+00 2.04693357e+00 | -1.65850797e+00 9.78381650e+00 2.04693357e+00 8 2.25229240e+00 -1.00518639e+01 1.65096158e+00 | 2.25229240e+00 -1.00518639e+01 1.65096158e+00 9 1.86318752e+00 9.87926175e+00 -1.15952984e+00 | 1.86318752e+00 9.87926175e+00 -1.15952984e+00 10 -2.45697195e+00 -9.61121430e+00 -2.53836531e+00 | -2.45697195e+00 -9.61121430e+00 -2.53836531e+00 11 -1.65850797e+00 9.78381650e+00 2.04693357e+00 | -1.65850797e+00 9.78381650e+00 2.04693357e+00 12 2.25229240e+00 -1.00518639e+01 1.65096158e+00 | 2.25229240e+00 -1.00518639e+01 1.65096158e+00 13 1.86318752e+00 9.87926175e+00 -1.15952984e+00 | 1.86318752e+00 9.87926175e+00 -1.15952984e+00 14 -2.45697195e+00 -9.61121430e+00 -2.53836531e+00 | -2.45697195e+00 -9.61121430e+00 -2.53836531e+00 15 -1.65850797e+00 9.78381650e+00 2.04693357e+00 | -1.65850797e+00 9.78381650e+00 2.04693357e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-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)) = -6.884585396429283 2^p V(r_1,...,r_N) = -6.884585396429274 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 -4.39300082e+00 -8.52250931e+00 -9.58909888e+00 | -4.39300082e+00 -8.52250931e+00 -9.58909888e+00 1 9.80336169e-01 1.14342031e+01 -9.70360458e+00 | 9.80336169e-01 1.14342031e+01 -9.70360458e+00 2 3.64630660e-01 -1.10007773e+01 1.04198735e+01 | 3.64630660e-01 -1.10007773e+01 1.04198735e+01 3 3.04803399e+00 8.08908355e+00 8.87282996e+00 | 3.04803399e+00 8.08908355e+00 8.87282996e+00 4 -4.39300082e+00 -8.52250931e+00 -9.58909888e+00 | -4.39300082e+00 -8.52250931e+00 -9.58909888e+00 5 9.80336169e-01 1.14342031e+01 -9.70360458e+00 | 9.80336169e-01 1.14342031e+01 -9.70360458e+00 6 3.64630660e-01 -1.10007773e+01 1.04198735e+01 | 3.64630660e-01 -1.10007773e+01 1.04198735e+01 7 3.04803399e+00 8.08908355e+00 8.87282996e+00 | 3.04803399e+00 8.08908355e+00 8.87282996e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-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)) = -11.041583651906848 2^p V(r_1,...,r_N) = -11.041583651906848 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 -1.19703549e+01 -1.32083120e+00 3.08540503e+00 | -1.19703549e+01 -1.32083120e+00 3.08540503e+00 1 1.18074947e+01 2.06982338e-01 2.08670944e+00 | 1.18074947e+01 2.06982338e-01 2.08670944e+00 2 1.21612619e+01 -1.00858622e+00 -3.63618054e+00 | 1.21612619e+01 -1.00858622e+00 -3.63618054e+00 3 -1.19984016e+01 2.12243508e+00 -1.53593394e+00 | -1.19984016e+01 2.12243508e+00 -1.53593394e+00 4 -1.19703549e+01 -1.32083120e+00 3.08540503e+00 | -1.19703549e+01 -1.32083120e+00 3.08540503e+00 5 1.18074947e+01 2.06982338e-01 2.08670944e+00 | 1.18074947e+01 2.06982338e-01 2.08670944e+00 6 1.21612619e+01 -1.00858622e+00 -3.63618054e+00 | 1.21612619e+01 -1.00858622e+00 -3.63618054e+00 7 -1.19984016e+01 2.12243508e+00 -1.53593394e+00 | -1.19984016e+01 2.12243508e+00 -1.53593394e+00 8 -1.19703549e+01 -1.32083120e+00 3.08540503e+00 | -1.19703549e+01 -1.32083120e+00 3.08540503e+00 9 1.18074947e+01 2.06982338e-01 2.08670944e+00 | 1.18074947e+01 2.06982338e-01 2.08670944e+00 10 1.21612619e+01 -1.00858622e+00 -3.63618054e+00 | 1.21612619e+01 -1.00858622e+00 -3.63618054e+00 11 -1.19984016e+01 2.12243508e+00 -1.53593394e+00 | -1.19984016e+01 2.12243508e+00 -1.53593394e+00 12 -1.19703549e+01 -1.32083120e+00 3.08540503e+00 | -1.19703549e+01 -1.32083120e+00 3.08540503e+00 13 1.18074947e+01 2.06982338e-01 2.08670944e+00 | 1.18074947e+01 2.06982338e-01 2.08670944e+00 14 1.21612619e+01 -1.00858622e+00 -3.63618054e+00 | 1.21612619e+01 -1.00858622e+00 -3.63618054e+00 15 -1.19984016e+01 2.12243508e+00 -1.53593394e+00 | -1.19984016e+01 2.12243508e+00 -1.53593394e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-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)) = -9.98871009964393 2^p V(r_1,...,r_N) = -9.988710099643926 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 -8.19838954e+00 2.18385675e+00 -9.30741980e+00 | -8.19838954e+00 2.18385675e+00 -9.30741980e+00 1 9.10044312e+00 -3.65377651e+00 -8.25428669e+00 | 9.10044312e+00 -3.65377651e+00 -8.25428669e+00 2 8.24222117e+00 4.11215857e+00 1.08580767e+01 | 8.24222117e+00 4.11215857e+00 1.08580767e+01 3 -9.14427475e+00 -2.64223881e+00 6.70362976e+00 | -9.14427475e+00 -2.64223881e+00 6.70362976e+00 4 -8.19838954e+00 2.18385675e+00 -9.30741980e+00 | -8.19838954e+00 2.18385675e+00 -9.30741980e+00 5 9.10044312e+00 -3.65377651e+00 -8.25428669e+00 | 9.10044312e+00 -3.65377651e+00 -8.25428669e+00 6 8.24222117e+00 4.11215857e+00 1.08580767e+01 | 8.24222117e+00 4.11215857e+00 1.08580767e+01 7 -9.14427475e+00 -2.64223881e+00 6.70362976e+00 | -9.14427475e+00 -2.64223881e+00 6.70362976e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-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)) = -11.90524250381343 2^p V(r_1,...,r_N) = -11.905242503813433 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 -9.61520543e+00 -5.78739230e+00 -4.35751429e+00 | -9.61520543e+00 -5.78739230e+00 -4.35751429e+00 1 9.22682122e+00 6.96654912e+00 -3.75187996e+00 | 9.22682122e+00 6.96654912e+00 -3.75187996e+00 2 6.65102808e+00 -9.14999598e+00 5.91409498e+00 | 6.65102808e+00 -9.14999598e+00 5.91409498e+00 3 -6.26264387e+00 7.97083916e+00 2.19529927e+00 | -6.26264387e+00 7.97083916e+00 2.19529927e+00 4 -9.61520543e+00 -5.78739230e+00 -4.35751429e+00 | -9.61520543e+00 -5.78739230e+00 -4.35751429e+00 5 9.22682122e+00 6.96654912e+00 -3.75187996e+00 | 9.22682122e+00 6.96654912e+00 -3.75187996e+00 6 6.65102808e+00 -9.14999598e+00 5.91409498e+00 | 6.65102808e+00 -9.14999598e+00 5.91409498e+00 7 -6.26264387e+00 7.97083916e+00 2.19529927e+00 | -6.26264387e+00 7.97083916e+00 2.19529927e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = TTT (Configuration in file "config-NiTiV-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)) = 101.72586314577393 2^p V(r_1,...,r_N) = 101.72586314577379 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 1.87692017e+01 1.25536508e+00 1.46427145e+01 | 1.87692017e+01 1.25536508e+00 1.46427145e+01 1 -1.17907411e+01 -1.71809590e+01 3.85872375e+00 | -1.17907411e+01 -1.71809590e+01 3.85872375e+00 2 -1.91469950e+01 1.47748171e+01 -8.50509517e+00 | -1.91469950e+01 1.47748171e+01 -8.50509517e+00 3 1.21685345e+01 1.15077684e+00 -9.99634311e+00 | 1.21685345e+01 1.15077684e+00 -9.99634311e+00 4 1.87692017e+01 1.25536508e+00 1.46427145e+01 | 1.87692017e+01 1.25536508e+00 1.46427145e+01 5 -1.17907411e+01 -1.71809590e+01 3.85872375e+00 | -1.17907411e+01 -1.71809590e+01 3.85872375e+00 6 -1.91469950e+01 1.47748171e+01 -8.50509517e+00 | -1.91469950e+01 1.47748171e+01 -8.50509517e+00 7 1.21685345e+01 1.15077684e+00 -9.99634311e+00 | 1.21685345e+01 1.15077684e+00 -9.99634311e+00 8 1.87692017e+01 1.25536508e+00 1.46427145e+01 | 1.87692017e+01 1.25536508e+00 1.46427145e+01 9 -1.17907411e+01 -1.71809590e+01 3.85872375e+00 | -1.17907411e+01 -1.71809590e+01 3.85872375e+00 10 -1.91469950e+01 1.47748171e+01 -8.50509517e+00 | -1.91469950e+01 1.47748171e+01 -8.50509517e+00 11 1.21685345e+01 1.15077684e+00 -9.99634311e+00 | 1.21685345e+01 1.15077684e+00 -9.99634311e+00 12 1.87692017e+01 1.25536508e+00 1.46427145e+01 | 1.87692017e+01 1.25536508e+00 1.46427145e+01 13 -1.17907411e+01 -1.71809590e+01 3.85872375e+00 | -1.17907411e+01 -1.71809590e+01 3.85872375e+00 14 -1.91469950e+01 1.47748171e+01 -8.50509517e+00 | -1.91469950e+01 1.47748171e+01 -8.50509517e+00 15 1.21685345e+01 1.15077684e+00 -9.99634311e+00 | 1.21685345e+01 1.15077684e+00 -9.99634311e+00 16 1.87692017e+01 1.25536508e+00 1.46427145e+01 | 1.87692017e+01 1.25536508e+00 1.46427145e+01 17 -1.17907411e+01 -1.71809590e+01 3.85872375e+00 | -1.17907411e+01 -1.71809590e+01 3.85872375e+00 18 -1.91469950e+01 1.47748171e+01 -8.50509517e+00 | -1.91469950e+01 1.47748171e+01 -8.50509517e+00 19 1.21685345e+01 1.15077684e+00 -9.99634311e+00 | 1.21685345e+01 1.15077684e+00 -9.99634311e+00 20 1.87692017e+01 1.25536508e+00 1.46427145e+01 | 1.87692017e+01 1.25536508e+00 1.46427145e+01 21 -1.17907411e+01 -1.71809590e+01 3.85872375e+00 | -1.17907411e+01 -1.71809590e+01 3.85872375e+00 22 -1.91469950e+01 1.47748171e+01 -8.50509517e+00 | -1.91469950e+01 1.47748171e+01 -8.50509517e+00 23 1.21685345e+01 1.15077684e+00 -9.99634311e+00 | 1.21685345e+01 1.15077684e+00 -9.99634311e+00 24 1.87692017e+01 1.25536508e+00 1.46427145e+01 | 1.87692017e+01 1.25536508e+00 1.46427145e+01 25 -1.17907411e+01 -1.71809590e+01 3.85872375e+00 | -1.17907411e+01 -1.71809590e+01 3.85872375e+00 26 -1.91469950e+01 1.47748171e+01 -8.50509517e+00 | -1.91469950e+01 1.47748171e+01 -8.50509517e+00 27 1.21685345e+01 1.15077684e+00 -9.99634311e+00 | 1.21685345e+01 1.15077684e+00 -9.99634311e+00 28 1.87692017e+01 1.25536508e+00 1.46427145e+01 | 1.87692017e+01 1.25536508e+00 1.46427145e+01 29 -1.17907411e+01 -1.71809590e+01 3.85872375e+00 | -1.17907411e+01 -1.71809590e+01 3.85872375e+00 30 -1.91469950e+01 1.47748171e+01 -8.50509517e+00 | -1.91469950e+01 1.47748171e+01 -8.50509517e+00 31 1.21685345e+01 1.15077684e+00 -9.99634311e+00 | 1.21685345e+01 1.15077684e+00 -9.99634311e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = TTF (Configuration in file "config-NiTiV-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)) = 13.110713864187629 2^p V(r_1,...,r_N) = 13.110713864187652 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 -4.95243311e+00 -1.53198707e-02 -1.07401801e+01 | -4.95243311e+00 -1.53198707e-02 -1.07401801e+01 1 1.17492806e+01 6.48687494e-01 -1.84116526e+01 | 1.17492806e+01 6.48687494e-01 -1.84116526e+01 2 1.44811682e+01 -7.79305542e+00 1.07225590e+01 | 1.44811682e+01 -7.79305542e+00 1.07225590e+01 3 -2.12780157e+01 7.15968780e+00 1.84292737e+01 | -2.12780157e+01 7.15968780e+00 1.84292737e+01 4 -4.95243311e+00 -1.53198707e-02 -1.07401801e+01 | -4.95243311e+00 -1.53198707e-02 -1.07401801e+01 5 1.17492806e+01 6.48687494e-01 -1.84116526e+01 | 1.17492806e+01 6.48687494e-01 -1.84116526e+01 6 1.44811682e+01 -7.79305542e+00 1.07225590e+01 | 1.44811682e+01 -7.79305542e+00 1.07225590e+01 7 -2.12780157e+01 7.15968780e+00 1.84292737e+01 | -2.12780157e+01 7.15968780e+00 1.84292737e+01 8 -4.95243311e+00 -1.53198707e-02 -1.07401801e+01 | -4.95243311e+00 -1.53198707e-02 -1.07401801e+01 9 1.17492806e+01 6.48687494e-01 -1.84116526e+01 | 1.17492806e+01 6.48687494e-01 -1.84116526e+01 10 1.44811682e+01 -7.79305542e+00 1.07225590e+01 | 1.44811682e+01 -7.79305542e+00 1.07225590e+01 11 -2.12780157e+01 7.15968780e+00 1.84292737e+01 | -2.12780157e+01 7.15968780e+00 1.84292737e+01 12 -4.95243311e+00 -1.53198707e-02 -1.07401801e+01 | -4.95243311e+00 -1.53198707e-02 -1.07401801e+01 13 1.17492806e+01 6.48687494e-01 -1.84116526e+01 | 1.17492806e+01 6.48687494e-01 -1.84116526e+01 14 1.44811682e+01 -7.79305542e+00 1.07225590e+01 | 1.44811682e+01 -7.79305542e+00 1.07225590e+01 15 -2.12780157e+01 7.15968780e+00 1.84292737e+01 | -2.12780157e+01 7.15968780e+00 1.84292737e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = TFT (Configuration in file "config-NiTiV-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)) = 4.447153223960839 2^p V(r_1,...,r_N) = 4.447153223960806 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 1.14516828e+01 -8.51052477e+00 -1.00603420e+01 | 1.14516828e+01 -8.51052477e+00 -1.00603420e+01 1 -4.09341749e+00 1.53961958e+01 1.09825406e+01 | -4.09341749e+00 1.53961958e+01 1.09825406e+01 2 -8.97324271e+00 -2.20463805e+01 3.46351866e+00 | -8.97324271e+00 -2.20463805e+01 3.46351866e+00 3 1.61497742e+00 1.51607095e+01 -4.38571727e+00 | 1.61497742e+00 1.51607095e+01 -4.38571727e+00 4 1.14516828e+01 -8.51052477e+00 -1.00603420e+01 | 1.14516828e+01 -8.51052477e+00 -1.00603420e+01 5 -4.09341749e+00 1.53961958e+01 1.09825406e+01 | -4.09341749e+00 1.53961958e+01 1.09825406e+01 6 -8.97324271e+00 -2.20463805e+01 3.46351866e+00 | -8.97324271e+00 -2.20463805e+01 3.46351866e+00 7 1.61497742e+00 1.51607095e+01 -4.38571727e+00 | 1.61497742e+00 1.51607095e+01 -4.38571727e+00 8 1.14516828e+01 -8.51052477e+00 -1.00603420e+01 | 1.14516828e+01 -8.51052477e+00 -1.00603420e+01 9 -4.09341749e+00 1.53961958e+01 1.09825406e+01 | -4.09341749e+00 1.53961958e+01 1.09825406e+01 10 -8.97324271e+00 -2.20463805e+01 3.46351866e+00 | -8.97324271e+00 -2.20463805e+01 3.46351866e+00 11 1.61497742e+00 1.51607095e+01 -4.38571727e+00 | 1.61497742e+00 1.51607095e+01 -4.38571727e+00 12 1.14516828e+01 -8.51052477e+00 -1.00603420e+01 | 1.14516828e+01 -8.51052477e+00 -1.00603420e+01 13 -4.09341749e+00 1.53961958e+01 1.09825406e+01 | -4.09341749e+00 1.53961958e+01 1.09825406e+01 14 -8.97324271e+00 -2.20463805e+01 3.46351866e+00 | -8.97324271e+00 -2.20463805e+01 3.46351866e+00 15 1.61497742e+00 1.51607095e+01 -4.38571727e+00 | 1.61497742e+00 1.51607095e+01 -4.38571727e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = TFF (Configuration in file "config-NiTiV-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)) = 37.40989491163695 2^p V(r_1,...,r_N) = 37.40989491163695 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 -1.43001089e+01 -1.30697261e+01 -2.15967183e+01 | -1.43001089e+01 -1.30697261e+01 -2.15967183e+01 1 1.34319236e+01 2.71361905e+01 -2.49665684e+01 | 1.34319236e+01 2.71361905e+01 -2.49665684e+01 2 3.38930614e+01 -4.87730674e+01 2.96939823e+01 | 3.38930614e+01 -4.87730674e+01 2.96939823e+01 3 -3.30248761e+01 3.47066030e+01 1.68693045e+01 | -3.30248761e+01 3.47066030e+01 1.68693045e+01 4 -1.43001089e+01 -1.30697261e+01 -2.15967183e+01 | -1.43001089e+01 -1.30697261e+01 -2.15967183e+01 5 1.34319236e+01 2.71361905e+01 -2.49665684e+01 | 1.34319236e+01 2.71361905e+01 -2.49665684e+01 6 3.38930614e+01 -4.87730674e+01 2.96939823e+01 | 3.38930614e+01 -4.87730674e+01 2.96939823e+01 7 -3.30248761e+01 3.47066030e+01 1.68693045e+01 | -3.30248761e+01 3.47066030e+01 1.68693045e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = FTT (Configuration in file "config-NiTiV-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)) = 75.20248256280625 2^p V(r_1,...,r_N) = 75.20248256280628 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 -1.76987943e+01 9.15080698e-01 -8.09287497e-01 | -1.76987943e+01 9.15080698e-01 -8.09287497e-01 1 4.46867326e+01 4.27371615e+00 3.90940609e+01 | 4.46867326e+01 4.27371615e+00 3.90940609e+01 2 1.68280468e+01 -1.26873382e+01 -8.43008526e+00 | 1.68280468e+01 -1.26873382e+01 -8.43008526e+00 3 -4.38159851e+01 7.49854131e+00 -2.98546882e+01 | -4.38159851e+01 7.49854131e+00 -2.98546882e+01 4 -1.76987943e+01 9.15080698e-01 -8.09287497e-01 | -1.76987943e+01 9.15080698e-01 -8.09287497e-01 5 4.46867326e+01 4.27371615e+00 3.90940609e+01 | 4.46867326e+01 4.27371615e+00 3.90940609e+01 6 1.68280468e+01 -1.26873382e+01 -8.43008526e+00 | 1.68280468e+01 -1.26873382e+01 -8.43008526e+00 7 -4.38159851e+01 7.49854131e+00 -2.98546882e+01 | -4.38159851e+01 7.49854131e+00 -2.98546882e+01 8 -1.76987943e+01 9.15080698e-01 -8.09287497e-01 | -1.76987943e+01 9.15080698e-01 -8.09287497e-01 9 4.46867326e+01 4.27371615e+00 3.90940609e+01 | 4.46867326e+01 4.27371615e+00 3.90940609e+01 10 1.68280468e+01 -1.26873382e+01 -8.43008526e+00 | 1.68280468e+01 -1.26873382e+01 -8.43008526e+00 11 -4.38159851e+01 7.49854131e+00 -2.98546882e+01 | -4.38159851e+01 7.49854131e+00 -2.98546882e+01 12 -1.76987943e+01 9.15080698e-01 -8.09287497e-01 | -1.76987943e+01 9.15080698e-01 -8.09287497e-01 13 4.46867326e+01 4.27371615e+00 3.90940609e+01 | 4.46867326e+01 4.27371615e+00 3.90940609e+01 14 1.68280468e+01 -1.26873382e+01 -8.43008526e+00 | 1.68280468e+01 -1.26873382e+01 -8.43008526e+00 15 -4.38159851e+01 7.49854131e+00 -2.98546882e+01 | -4.38159851e+01 7.49854131e+00 -2.98546882e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = FTF (Configuration in file "config-NiTiV-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)) = 32.36665153919891 2^p V(r_1,...,r_N) = 32.366651539198934 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 -2.52690936e+01 1.34518241e+01 -1.53745145e+01 | -2.52690936e+01 1.34518241e+01 -1.53745145e+01 1 3.27500582e+01 -1.37985426e+01 -3.13328383e+01 | 3.27500582e+01 -1.37985426e+01 -3.13328383e+01 2 1.76126528e+01 8.67451357e+00 1.97748762e+01 | 1.76126528e+01 8.67451357e+00 1.97748762e+01 3 -2.50936174e+01 -8.32779514e+00 2.69324765e+01 | -2.50936174e+01 -8.32779514e+00 2.69324765e+01 4 -2.52690936e+01 1.34518241e+01 -1.53745145e+01 | -2.52690936e+01 1.34518241e+01 -1.53745145e+01 5 3.27500582e+01 -1.37985426e+01 -3.13328383e+01 | 3.27500582e+01 -1.37985426e+01 -3.13328383e+01 6 1.76126528e+01 8.67451357e+00 1.97748762e+01 | 1.76126528e+01 8.67451357e+00 1.97748762e+01 7 -2.50936174e+01 -8.32779514e+00 2.69324765e+01 | -2.50936174e+01 -8.32779514e+00 2.69324765e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = FFT (Configuration in file "config-NiTiV-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)) = 20.22778754869585 2^p V(r_1,...,r_N) = 20.227787548695872 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 -2.23545110e+01 -8.88541469e+00 2.51915575e+00 | -2.23545110e+01 -8.88541469e+00 2.51915575e+00 1 1.63037578e+01 2.06776414e+01 -1.02839885e+01 | 1.63037578e+01 2.06776414e+01 -1.02839885e+01 2 1.99914629e+01 -2.71472426e+01 5.28502067e+00 | 1.99914629e+01 -2.71472426e+01 5.28502067e+00 3 -1.39407097e+01 1.53550159e+01 2.47981203e+00 | -1.39407097e+01 1.53550159e+01 2.47981203e+00 4 -2.23545110e+01 -8.88541469e+00 2.51915575e+00 | -2.23545110e+01 -8.88541469e+00 2.51915575e+00 5 1.63037578e+01 2.06776414e+01 -1.02839885e+01 | 1.63037578e+01 2.06776414e+01 -1.02839885e+01 6 1.99914629e+01 -2.71472426e+01 5.28502067e+00 | 1.99914629e+01 -2.71472426e+01 5.28502067e+00 7 -1.39407097e+01 1.53550159e+01 2.47981203e+00 | -1.39407097e+01 1.53550159e+01 2.47981203e+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. === Verification check vc-periodicity-support end (2019-07-11 07:53:26) ===