!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevHanSon_2007_VFe__MO_249706810527_005 Supported species : Fe V random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 24.366828301406528 2^p V(r_1,...,r_N) = 24.36682830140756 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 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 | 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 1 -3.28015553e+01 2.01598620e+01 -1.35334887e+01 | -3.28015553e+01 2.01598620e+01 -1.35334887e+01 2 -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 | -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 3 1.76732357e+01 8.80112004e+00 2.15278586e+01 | 1.76732357e+01 8.80112004e+00 2.15278586e+01 4 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 | 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 5 -3.28015553e+01 2.01598620e+01 -1.35334887e+01 | -3.28015553e+01 2.01598620e+01 -1.35334887e+01 6 -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 | -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 7 1.76732357e+01 8.80112004e+00 2.15278586e+01 | 1.76732357e+01 8.80112004e+00 2.15278586e+01 8 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 | 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 9 -3.28015553e+01 2.01598620e+01 -1.35334887e+01 | -3.28015553e+01 2.01598620e+01 -1.35334887e+01 10 -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 | -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 11 1.76732357e+01 8.80112004e+00 2.15278586e+01 | 1.76732357e+01 8.80112004e+00 2.15278586e+01 12 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 | 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 13 -3.28015553e+01 2.01598620e+01 -1.35334887e+01 | -3.28015553e+01 2.01598620e+01 -1.35334887e+01 14 -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 | -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 15 1.76732357e+01 8.80112004e+00 2.15278586e+01 | 1.76732357e+01 8.80112004e+00 2.15278586e+01 16 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 | 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 17 -3.28015553e+01 2.01598620e+01 -1.35334887e+01 | -3.28015553e+01 2.01598620e+01 -1.35334887e+01 18 -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 | -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 19 1.76732357e+01 8.80112004e+00 2.15278586e+01 | 1.76732357e+01 8.80112004e+00 2.15278586e+01 20 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 | 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 21 -3.28015553e+01 2.01598620e+01 -1.35334887e+01 | -3.28015553e+01 2.01598620e+01 -1.35334887e+01 22 -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 | -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 23 1.76732357e+01 8.80112004e+00 2.15278586e+01 | 1.76732357e+01 8.80112004e+00 2.15278586e+01 24 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 | 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 25 -3.28015553e+01 2.01598620e+01 -1.35334887e+01 | -3.28015553e+01 2.01598620e+01 -1.35334887e+01 26 -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 | -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 27 1.76732357e+01 8.80112004e+00 2.15278586e+01 | 1.76732357e+01 8.80112004e+00 2.15278586e+01 28 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 | 1.95487643e+01 -2.20779797e+01 -6.16926550e+00 29 -3.28015553e+01 2.01598620e+01 -1.35334887e+01 | -3.28015553e+01 2.01598620e+01 -1.35334887e+01 30 -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 | -4.42044464e+00 -6.88300228e+00 -1.82510435e+00 31 1.76732357e+01 8.80112004e+00 2.15278586e+01 | 1.76732357e+01 8.80112004e+00 2.15278586e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = -0.7021136823380716 2^p V(r_1,...,r_N) = -0.7021136823380892 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 -1.03219689e+01 -4.65523610e+00 -2.23778330e+01 | -1.03219689e+01 -4.65523610e+00 -2.23778330e+01 1 2.24765557e+00 1.26340796e+00 -1.23901849e+01 | 2.24765557e+00 1.26340796e+00 -1.23901849e+01 2 1.78074537e+01 -7.81474813e+00 1.93877834e+01 | 1.78074537e+01 -7.81474813e+00 1.93877834e+01 3 -9.73314044e+00 1.12065763e+01 1.53802345e+01 | -9.73314044e+00 1.12065763e+01 1.53802345e+01 4 -1.03219689e+01 -4.65523610e+00 -2.23778330e+01 | -1.03219689e+01 -4.65523610e+00 -2.23778330e+01 5 2.24765557e+00 1.26340796e+00 -1.23901849e+01 | 2.24765557e+00 1.26340796e+00 -1.23901849e+01 6 1.78074537e+01 -7.81474813e+00 1.93877834e+01 | 1.78074537e+01 -7.81474813e+00 1.93877834e+01 7 -9.73314044e+00 1.12065763e+01 1.53802345e+01 | -9.73314044e+00 1.12065763e+01 1.53802345e+01 8 -1.03219689e+01 -4.65523610e+00 -2.23778330e+01 | -1.03219689e+01 -4.65523610e+00 -2.23778330e+01 9 2.24765557e+00 1.26340796e+00 -1.23901849e+01 | 2.24765557e+00 1.26340796e+00 -1.23901849e+01 10 1.78074537e+01 -7.81474813e+00 1.93877834e+01 | 1.78074537e+01 -7.81474813e+00 1.93877834e+01 11 -9.73314044e+00 1.12065763e+01 1.53802345e+01 | -9.73314044e+00 1.12065763e+01 1.53802345e+01 12 -1.03219689e+01 -4.65523610e+00 -2.23778330e+01 | -1.03219689e+01 -4.65523610e+00 -2.23778330e+01 13 2.24765557e+00 1.26340796e+00 -1.23901849e+01 | 2.24765557e+00 1.26340796e+00 -1.23901849e+01 14 1.78074537e+01 -7.81474813e+00 1.93877834e+01 | 1.78074537e+01 -7.81474813e+00 1.93877834e+01 15 -9.73314044e+00 1.12065763e+01 1.53802345e+01 | -9.73314044e+00 1.12065763e+01 1.53802345e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 14.429141030521052 2^p V(r_1,...,r_N) = 14.429141030520958 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 1.37533844e+01 -2.08629949e+01 -1.43971079e+01 | 1.37533844e+01 -2.08629949e+01 -1.43971079e+01 1 -1.66285624e+01 1.63193863e+01 -2.86759905e+00 | -1.66285624e+01 1.63193863e+01 -2.86759905e+00 2 -2.11359950e+01 -2.33433915e+01 6.41746471e+00 | -2.11359950e+01 -2.33433915e+01 6.41746471e+00 3 2.40111730e+01 2.78870001e+01 1.08472422e+01 | 2.40111730e+01 2.78870001e+01 1.08472422e+01 4 1.37533844e+01 -2.08629949e+01 -1.43971079e+01 | 1.37533844e+01 -2.08629949e+01 -1.43971079e+01 5 -1.66285624e+01 1.63193863e+01 -2.86759905e+00 | -1.66285624e+01 1.63193863e+01 -2.86759905e+00 6 -2.11359950e+01 -2.33433915e+01 6.41746471e+00 | -2.11359950e+01 -2.33433915e+01 6.41746471e+00 7 2.40111730e+01 2.78870001e+01 1.08472422e+01 | 2.40111730e+01 2.78870001e+01 1.08472422e+01 8 1.37533844e+01 -2.08629949e+01 -1.43971079e+01 | 1.37533844e+01 -2.08629949e+01 -1.43971079e+01 9 -1.66285624e+01 1.63193863e+01 -2.86759905e+00 | -1.66285624e+01 1.63193863e+01 -2.86759905e+00 10 -2.11359950e+01 -2.33433915e+01 6.41746471e+00 | -2.11359950e+01 -2.33433915e+01 6.41746471e+00 11 2.40111730e+01 2.78870001e+01 1.08472422e+01 | 2.40111730e+01 2.78870001e+01 1.08472422e+01 12 1.37533844e+01 -2.08629949e+01 -1.43971079e+01 | 1.37533844e+01 -2.08629949e+01 -1.43971079e+01 13 -1.66285624e+01 1.63193863e+01 -2.86759905e+00 | -1.66285624e+01 1.63193863e+01 -2.86759905e+00 14 -2.11359950e+01 -2.33433915e+01 6.41746471e+00 | -2.11359950e+01 -2.33433915e+01 6.41746471e+00 15 2.40111730e+01 2.78870001e+01 1.08472422e+01 | 2.40111730e+01 2.78870001e+01 1.08472422e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.7821799381470409 2^p V(r_1,...,r_N) = 0.7821799381470649 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 1.06610939e+01 -1.96464479e+01 -1.20247770e+01 | 1.06610939e+01 -1.96464479e+01 -1.20247770e+01 1 -1.32907796e+01 1.64058750e+01 -1.06813384e+01 | -1.32907796e+01 1.64058750e+01 -1.06813384e+01 2 -1.18129129e+01 -1.43976925e+01 1.07458564e+01 | -1.18129129e+01 -1.43976925e+01 1.07458564e+01 3 1.44425986e+01 1.76382654e+01 1.19602590e+01 | 1.44425986e+01 1.76382654e+01 1.19602590e+01 4 1.06610939e+01 -1.96464479e+01 -1.20247770e+01 | 1.06610939e+01 -1.96464479e+01 -1.20247770e+01 5 -1.32907796e+01 1.64058750e+01 -1.06813384e+01 | -1.32907796e+01 1.64058750e+01 -1.06813384e+01 6 -1.18129129e+01 -1.43976925e+01 1.07458564e+01 | -1.18129129e+01 -1.43976925e+01 1.07458564e+01 7 1.44425986e+01 1.76382654e+01 1.19602590e+01 | 1.44425986e+01 1.76382654e+01 1.19602590e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 12.712098870129953 2^p V(r_1,...,r_N) = 12.712098870129822 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 -1.29811123e+01 -7.02503809e-01 -4.78469554e+00 | -1.29811123e+01 -7.02503809e-01 -4.78469554e+00 1 1.12103401e+01 -2.25783305e+01 1.77201225e+01 | 1.12103401e+01 -2.25783305e+01 1.77201225e+01 2 1.61541712e+01 2.47201839e+01 -2.28615985e+01 | 1.61541712e+01 2.47201839e+01 -2.28615985e+01 3 -1.43833990e+01 -1.43934959e+00 9.92617153e+00 | -1.43833990e+01 -1.43934959e+00 9.92617153e+00 4 -1.29811123e+01 -7.02503809e-01 -4.78469554e+00 | -1.29811123e+01 -7.02503809e-01 -4.78469554e+00 5 1.12103401e+01 -2.25783305e+01 1.77201225e+01 | 1.12103401e+01 -2.25783305e+01 1.77201225e+01 6 1.61541712e+01 2.47201839e+01 -2.28615985e+01 | 1.61541712e+01 2.47201839e+01 -2.28615985e+01 7 -1.43833990e+01 -1.43934959e+00 9.92617153e+00 | -1.43833990e+01 -1.43934959e+00 9.92617153e+00 8 -1.29811123e+01 -7.02503809e-01 -4.78469554e+00 | -1.29811123e+01 -7.02503809e-01 -4.78469554e+00 9 1.12103401e+01 -2.25783305e+01 1.77201225e+01 | 1.12103401e+01 -2.25783305e+01 1.77201225e+01 10 1.61541712e+01 2.47201839e+01 -2.28615985e+01 | 1.61541712e+01 2.47201839e+01 -2.28615985e+01 11 -1.43833990e+01 -1.43934959e+00 9.92617153e+00 | -1.43833990e+01 -1.43934959e+00 9.92617153e+00 12 -1.29811123e+01 -7.02503809e-01 -4.78469554e+00 | -1.29811123e+01 -7.02503809e-01 -4.78469554e+00 13 1.12103401e+01 -2.25783305e+01 1.77201225e+01 | 1.12103401e+01 -2.25783305e+01 1.77201225e+01 14 1.61541712e+01 2.47201839e+01 -2.28615985e+01 | 1.61541712e+01 2.47201839e+01 -2.28615985e+01 15 -1.43833990e+01 -1.43934959e+00 9.92617153e+00 | -1.43833990e+01 -1.43934959e+00 9.92617153e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = 6.67455430969781 2^p V(r_1,...,r_N) = 6.6745543096978315 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 -2.69032734e+01 -1.41663429e+00 -2.16269268e+01 | -2.69032734e+01 -1.41663429e+00 -2.16269268e+01 1 1.28798510e+01 6.49813601e+00 -1.40939853e+01 | 1.28798510e+01 6.49813601e+00 -1.40939853e+01 2 2.84553441e+01 1.62411534e+00 2.44008403e+01 | 2.84553441e+01 1.62411534e+00 2.44008403e+01 3 -1.44319217e+01 -6.70561706e+00 1.13200717e+01 | -1.44319217e+01 -6.70561706e+00 1.13200717e+01 4 -2.69032734e+01 -1.41663429e+00 -2.16269268e+01 | -2.69032734e+01 -1.41663429e+00 -2.16269268e+01 5 1.28798510e+01 6.49813601e+00 -1.40939853e+01 | 1.28798510e+01 6.49813601e+00 -1.40939853e+01 6 2.84553441e+01 1.62411534e+00 2.44008403e+01 | 2.84553441e+01 1.62411534e+00 2.44008403e+01 7 -1.44319217e+01 -6.70561706e+00 1.13200717e+01 | -1.44319217e+01 -6.70561706e+00 1.13200717e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 29.95354900709839 2^p V(r_1,...,r_N) = 29.953549007098395 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 -3.27693047e+01 -1.92345728e+01 2.76858988e+01 | -3.27693047e+01 -1.92345728e+01 2.76858988e+01 1 2.43082910e+01 1.93016995e+01 -1.69765487e+01 | 2.43082910e+01 1.93016995e+01 -1.69765487e+01 2 5.10736597e+01 -3.13742582e+01 -1.47470472e+01 | 5.10736597e+01 -3.13742582e+01 -1.47470472e+01 3 -4.26126461e+01 3.13071315e+01 4.03769707e+00 | -4.26126461e+01 3.13071315e+01 4.03769707e+00 4 -3.27693047e+01 -1.92345728e+01 2.76858988e+01 | -3.27693047e+01 -1.92345728e+01 2.76858988e+01 5 2.43082910e+01 1.93016995e+01 -1.69765487e+01 | 2.43082910e+01 1.93016995e+01 -1.69765487e+01 6 5.10736597e+01 -3.13742582e+01 -1.47470472e+01 | 5.10736597e+01 -3.13742582e+01 -1.47470472e+01 7 -4.26126461e+01 3.13071315e+01 4.03769707e+00 | -4.26126461e+01 3.13071315e+01 4.03769707e+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)) = 12.134761313066129 2^p V(r_1,...,r_N) = 12.134761313065628 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 -2.04344512e+00 -1.46128814e+00 1.43634366e+00 | -2.04344512e+00 -1.46128814e+00 1.43634366e+00 1 -1.01464954e+00 -2.59761426e+00 1.08087896e+00 | -1.01464954e+00 -2.59761426e+00 1.08087896e+00 2 -9.04298706e-01 6.97238624e-01 -7.71376584e-01 | -9.04298706e-01 6.97238624e-01 -7.71376584e-01 3 3.96239337e+00 3.36166378e+00 -1.74584603e+00 | 3.96239337e+00 3.36166378e+00 -1.74584603e+00 4 -2.04344512e+00 -1.46128814e+00 1.43634366e+00 | -2.04344512e+00 -1.46128814e+00 1.43634366e+00 5 -1.01464954e+00 -2.59761426e+00 1.08087896e+00 | -1.01464954e+00 -2.59761426e+00 1.08087896e+00 6 -9.04298706e-01 6.97238624e-01 -7.71376584e-01 | -9.04298706e-01 6.97238624e-01 -7.71376584e-01 7 3.96239337e+00 3.36166378e+00 -1.74584603e+00 | 3.96239337e+00 3.36166378e+00 -1.74584603e+00 8 -2.04344512e+00 -1.46128814e+00 1.43634366e+00 | -2.04344512e+00 -1.46128814e+00 1.43634366e+00 9 -1.01464954e+00 -2.59761426e+00 1.08087896e+00 | -1.01464954e+00 -2.59761426e+00 1.08087896e+00 10 -9.04298706e-01 6.97238624e-01 -7.71376584e-01 | -9.04298706e-01 6.97238624e-01 -7.71376584e-01 11 3.96239337e+00 3.36166378e+00 -1.74584603e+00 | 3.96239337e+00 3.36166378e+00 -1.74584603e+00 12 -2.04344512e+00 -1.46128814e+00 1.43634366e+00 | -2.04344512e+00 -1.46128814e+00 1.43634366e+00 13 -1.01464954e+00 -2.59761426e+00 1.08087896e+00 | -1.01464954e+00 -2.59761426e+00 1.08087896e+00 14 -9.04298706e-01 6.97238624e-01 -7.71376584e-01 | -9.04298706e-01 6.97238624e-01 -7.71376584e-01 15 3.96239337e+00 3.36166378e+00 -1.74584603e+00 | 3.96239337e+00 3.36166378e+00 -1.74584603e+00 16 -2.04344512e+00 -1.46128814e+00 1.43634366e+00 | -2.04344512e+00 -1.46128814e+00 1.43634366e+00 17 -1.01464954e+00 -2.59761426e+00 1.08087896e+00 | -1.01464954e+00 -2.59761426e+00 1.08087896e+00 18 -9.04298706e-01 6.97238624e-01 -7.71376584e-01 | -9.04298706e-01 6.97238624e-01 -7.71376584e-01 19 3.96239337e+00 3.36166378e+00 -1.74584603e+00 | 3.96239337e+00 3.36166378e+00 -1.74584603e+00 20 -2.04344512e+00 -1.46128814e+00 1.43634366e+00 | -2.04344512e+00 -1.46128814e+00 1.43634366e+00 21 -1.01464954e+00 -2.59761426e+00 1.08087896e+00 | -1.01464954e+00 -2.59761426e+00 1.08087896e+00 22 -9.04298706e-01 6.97238624e-01 -7.71376584e-01 | -9.04298706e-01 6.97238624e-01 -7.71376584e-01 23 3.96239337e+00 3.36166378e+00 -1.74584603e+00 | 3.96239337e+00 3.36166378e+00 -1.74584603e+00 24 -2.04344512e+00 -1.46128814e+00 1.43634366e+00 | -2.04344512e+00 -1.46128814e+00 1.43634366e+00 25 -1.01464954e+00 -2.59761426e+00 1.08087896e+00 | -1.01464954e+00 -2.59761426e+00 1.08087896e+00 26 -9.04298706e-01 6.97238624e-01 -7.71376584e-01 | -9.04298706e-01 6.97238624e-01 -7.71376584e-01 27 3.96239337e+00 3.36166378e+00 -1.74584603e+00 | 3.96239337e+00 3.36166378e+00 -1.74584603e+00 28 -2.04344512e+00 -1.46128814e+00 1.43634366e+00 | -2.04344512e+00 -1.46128814e+00 1.43634366e+00 29 -1.01464954e+00 -2.59761426e+00 1.08087896e+00 | -1.01464954e+00 -2.59761426e+00 1.08087896e+00 30 -9.04298706e-01 6.97238624e-01 -7.71376584e-01 | -9.04298706e-01 6.97238624e-01 -7.71376584e-01 31 3.96239337e+00 3.36166378e+00 -1.74584603e+00 | 3.96239337e+00 3.36166378e+00 -1.74584603e+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)) = -4.95976638734846 2^p V(r_1,...,r_N) = -4.959766387348491 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 5.33970886e+00 -7.92010117e+00 -1.46222730e+01 | 5.33970886e+00 -7.92010117e+00 -1.46222730e+01 1 -7.13281118e+00 8.13088392e+00 -1.45550562e+01 | -7.13281118e+00 8.13088392e+00 -1.45550562e+01 2 4.25174446e+00 -5.63934642e+00 1.42810587e+01 | 4.25174446e+00 -5.63934642e+00 1.42810587e+01 3 -2.45864214e+00 5.42856368e+00 1.48962704e+01 | -2.45864214e+00 5.42856368e+00 1.48962704e+01 4 5.33970886e+00 -7.92010117e+00 -1.46222730e+01 | 5.33970886e+00 -7.92010117e+00 -1.46222730e+01 5 -7.13281118e+00 8.13088392e+00 -1.45550562e+01 | -7.13281118e+00 8.13088392e+00 -1.45550562e+01 6 4.25174446e+00 -5.63934642e+00 1.42810587e+01 | 4.25174446e+00 -5.63934642e+00 1.42810587e+01 7 -2.45864214e+00 5.42856368e+00 1.48962704e+01 | -2.45864214e+00 5.42856368e+00 1.48962704e+01 8 5.33970886e+00 -7.92010117e+00 -1.46222730e+01 | 5.33970886e+00 -7.92010117e+00 -1.46222730e+01 9 -7.13281118e+00 8.13088392e+00 -1.45550562e+01 | -7.13281118e+00 8.13088392e+00 -1.45550562e+01 10 4.25174446e+00 -5.63934642e+00 1.42810587e+01 | 4.25174446e+00 -5.63934642e+00 1.42810587e+01 11 -2.45864214e+00 5.42856368e+00 1.48962704e+01 | -2.45864214e+00 5.42856368e+00 1.48962704e+01 12 5.33970886e+00 -7.92010117e+00 -1.46222730e+01 | 5.33970886e+00 -7.92010117e+00 -1.46222730e+01 13 -7.13281118e+00 8.13088392e+00 -1.45550562e+01 | -7.13281118e+00 8.13088392e+00 -1.45550562e+01 14 4.25174446e+00 -5.63934642e+00 1.42810587e+01 | 4.25174446e+00 -5.63934642e+00 1.42810587e+01 15 -2.45864214e+00 5.42856368e+00 1.48962704e+01 | -2.45864214e+00 5.42856368e+00 1.48962704e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 39.90508005089492 2^p V(r_1,...,r_N) = 39.905080050894995 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 -3.70366747e+01 -2.25303259e+01 3.20420742e+01 | -3.70366747e+01 -2.25303259e+01 3.20420742e+01 1 1.09179025e+01 4.50268178e+01 1.95340657e+01 | 1.09179025e+01 4.50268178e+01 1.95340657e+01 2 3.12159566e+01 -3.82210922e+01 -5.02309089e+01 | 3.12159566e+01 -3.82210922e+01 -5.02309089e+01 3 -5.09718441e+00 1.57246003e+01 -1.34523089e+00 | -5.09718441e+00 1.57246003e+01 -1.34523089e+00 4 -3.70366747e+01 -2.25303259e+01 3.20420742e+01 | -3.70366747e+01 -2.25303259e+01 3.20420742e+01 5 1.09179025e+01 4.50268178e+01 1.95340657e+01 | 1.09179025e+01 4.50268178e+01 1.95340657e+01 6 3.12159566e+01 -3.82210922e+01 -5.02309089e+01 | 3.12159566e+01 -3.82210922e+01 -5.02309089e+01 7 -5.09718441e+00 1.57246003e+01 -1.34523089e+00 | -5.09718441e+00 1.57246003e+01 -1.34523089e+00 8 -3.70366747e+01 -2.25303259e+01 3.20420742e+01 | -3.70366747e+01 -2.25303259e+01 3.20420742e+01 9 1.09179025e+01 4.50268178e+01 1.95340657e+01 | 1.09179025e+01 4.50268178e+01 1.95340657e+01 10 3.12159566e+01 -3.82210922e+01 -5.02309089e+01 | 3.12159566e+01 -3.82210922e+01 -5.02309089e+01 11 -5.09718441e+00 1.57246003e+01 -1.34523089e+00 | -5.09718441e+00 1.57246003e+01 -1.34523089e+00 12 -3.70366747e+01 -2.25303259e+01 3.20420742e+01 | -3.70366747e+01 -2.25303259e+01 3.20420742e+01 13 1.09179025e+01 4.50268178e+01 1.95340657e+01 | 1.09179025e+01 4.50268178e+01 1.95340657e+01 14 3.12159566e+01 -3.82210922e+01 -5.02309089e+01 | 3.12159566e+01 -3.82210922e+01 -5.02309089e+01 15 -5.09718441e+00 1.57246003e+01 -1.34523089e+00 | -5.09718441e+00 1.57246003e+01 -1.34523089e+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)) = -7.842116902414204 2^p V(r_1,...,r_N) = -7.842116902414183 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 -8.98535971e+00 -9.70801275e+00 -1.01102716e+01 | -8.98535971e+00 -9.70801275e+00 -1.01102716e+01 1 7.20062970e+00 1.01262030e+01 -9.20164204e+00 | 7.20062970e+00 1.01262030e+01 -9.20164204e+00 2 9.81305808e+00 -1.09046985e+01 1.05864778e+01 | 9.81305808e+00 -1.09046985e+01 1.05864778e+01 3 -8.02832807e+00 1.04865083e+01 8.72543589e+00 | -8.02832807e+00 1.04865083e+01 8.72543589e+00 4 -8.98535971e+00 -9.70801275e+00 -1.01102716e+01 | -8.98535971e+00 -9.70801275e+00 -1.01102716e+01 5 7.20062970e+00 1.01262030e+01 -9.20164204e+00 | 7.20062970e+00 1.01262030e+01 -9.20164204e+00 6 9.81305808e+00 -1.09046985e+01 1.05864778e+01 | 9.81305808e+00 -1.09046985e+01 1.05864778e+01 7 -8.02832807e+00 1.04865083e+01 8.72543589e+00 | -8.02832807e+00 1.04865083e+01 8.72543589e+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)) = -6.550818077483507 2^p V(r_1,...,r_N) = -6.550818077483513 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 -1.18623891e+01 -9.20789577e+00 -9.47680999e+00 | -1.18623891e+01 -9.20789577e+00 -9.47680999e+00 1 1.19301878e+01 1.10811394e+01 5.82845089e+00 | 1.19301878e+01 1.10811394e+01 5.82845089e+00 2 1.31616224e+01 -1.48436468e+01 -3.27211667e+00 | 1.31616224e+01 -1.48436468e+01 -3.27211667e+00 3 -1.32294211e+01 1.29704031e+01 6.92047577e+00 | -1.32294211e+01 1.29704031e+01 6.92047577e+00 4 -1.18623891e+01 -9.20789577e+00 -9.47680999e+00 | -1.18623891e+01 -9.20789577e+00 -9.47680999e+00 5 1.19301878e+01 1.10811394e+01 5.82845089e+00 | 1.19301878e+01 1.10811394e+01 5.82845089e+00 6 1.31616224e+01 -1.48436468e+01 -3.27211667e+00 | 1.31616224e+01 -1.48436468e+01 -3.27211667e+00 7 -1.32294211e+01 1.29704031e+01 6.92047577e+00 | -1.32294211e+01 1.29704031e+01 6.92047577e+00 8 -1.18623891e+01 -9.20789577e+00 -9.47680999e+00 | -1.18623891e+01 -9.20789577e+00 -9.47680999e+00 9 1.19301878e+01 1.10811394e+01 5.82845089e+00 | 1.19301878e+01 1.10811394e+01 5.82845089e+00 10 1.31616224e+01 -1.48436468e+01 -3.27211667e+00 | 1.31616224e+01 -1.48436468e+01 -3.27211667e+00 11 -1.32294211e+01 1.29704031e+01 6.92047577e+00 | -1.32294211e+01 1.29704031e+01 6.92047577e+00 12 -1.18623891e+01 -9.20789577e+00 -9.47680999e+00 | -1.18623891e+01 -9.20789577e+00 -9.47680999e+00 13 1.19301878e+01 1.10811394e+01 5.82845089e+00 | 1.19301878e+01 1.10811394e+01 5.82845089e+00 14 1.31616224e+01 -1.48436468e+01 -3.27211667e+00 | 1.31616224e+01 -1.48436468e+01 -3.27211667e+00 15 -1.32294211e+01 1.29704031e+01 6.92047577e+00 | -1.32294211e+01 1.29704031e+01 6.92047577e+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)) = -14.610959277186463 2^p V(r_1,...,r_N) = -14.610959277186465 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 -8.31747586e+00 2.88036007e+00 -7.63951741e+00 | -8.31747586e+00 2.88036007e+00 -7.63951741e+00 1 8.26205067e+00 -5.46706238e+00 -6.76578155e+00 | 8.26205067e+00 -5.46706238e+00 -6.76578155e+00 2 7.52501615e+00 2.93138829e+00 8.81172881e+00 | 7.52501615e+00 2.93138829e+00 8.81172881e+00 3 -7.46959096e+00 -3.44685982e-01 5.59357015e+00 | -7.46959096e+00 -3.44685982e-01 5.59357015e+00 4 -8.31747586e+00 2.88036007e+00 -7.63951741e+00 | -8.31747586e+00 2.88036007e+00 -7.63951741e+00 5 8.26205067e+00 -5.46706238e+00 -6.76578155e+00 | 8.26205067e+00 -5.46706238e+00 -6.76578155e+00 6 7.52501615e+00 2.93138829e+00 8.81172881e+00 | 7.52501615e+00 2.93138829e+00 8.81172881e+00 7 -7.46959096e+00 -3.44685982e-01 5.59357015e+00 | -7.46959096e+00 -3.44685982e-01 5.59357015e+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)) = 38.36900945235492 2^p V(r_1,...,r_N) = 38.36900945235491 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 -7.09179806e+01 -6.13915971e+01 -1.25954908e+01 | -7.09179806e+01 -6.13915971e+01 -1.25954908e+01 1 5.29614350e+01 6.25911050e+01 -2.84060491e+01 | 5.29614350e+01 6.25911050e+01 -2.84060491e+01 2 3.46021731e+01 -1.99956181e+01 3.12755350e+01 | 3.46021731e+01 -1.99956181e+01 3.12755350e+01 3 -1.66456275e+01 1.87961101e+01 9.72600484e+00 | -1.66456275e+01 1.87961101e+01 9.72600484e+00 4 -7.09179806e+01 -6.13915971e+01 -1.25954908e+01 | -7.09179806e+01 -6.13915971e+01 -1.25954908e+01 5 5.29614350e+01 6.25911050e+01 -2.84060491e+01 | 5.29614350e+01 6.25911050e+01 -2.84060491e+01 6 3.46021731e+01 -1.99956181e+01 3.12755350e+01 | 3.46021731e+01 -1.99956181e+01 3.12755350e+01 7 -1.66456275e+01 1.87961101e+01 9.72600484e+00 | -1.66456275e+01 1.87961101e+01 9.72600484e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = TTT (Configuration in file "config-FeV-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)) = 252.16306959193435 2^p V(r_1,...,r_N) = 252.16306959193423 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 -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 | -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 1 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 | 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 2 1.38729108e+01 2.90601863e+01 4.40104129e+01 | 1.38729108e+01 2.90601863e+01 4.40104129e+01 3 -8.48644796e+00 3.40941861e+01 4.68422956e+01 | -8.48644796e+00 3.40941861e+01 4.68422956e+01 4 -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 | -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 5 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 | 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 6 1.38729108e+01 2.90601863e+01 4.40104129e+01 | 1.38729108e+01 2.90601863e+01 4.40104129e+01 7 -8.48644796e+00 3.40941861e+01 4.68422956e+01 | -8.48644796e+00 3.40941861e+01 4.68422956e+01 8 -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 | -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 9 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 | 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 10 1.38729108e+01 2.90601863e+01 4.40104129e+01 | 1.38729108e+01 2.90601863e+01 4.40104129e+01 11 -8.48644796e+00 3.40941861e+01 4.68422956e+01 | -8.48644796e+00 3.40941861e+01 4.68422956e+01 12 -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 | -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 13 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 | 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 14 1.38729108e+01 2.90601863e+01 4.40104129e+01 | 1.38729108e+01 2.90601863e+01 4.40104129e+01 15 -8.48644796e+00 3.40941861e+01 4.68422956e+01 | -8.48644796e+00 3.40941861e+01 4.68422956e+01 16 -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 | -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 17 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 | 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 18 1.38729108e+01 2.90601863e+01 4.40104129e+01 | 1.38729108e+01 2.90601863e+01 4.40104129e+01 19 -8.48644796e+00 3.40941861e+01 4.68422956e+01 | -8.48644796e+00 3.40941861e+01 4.68422956e+01 20 -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 | -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 21 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 | 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 22 1.38729108e+01 2.90601863e+01 4.40104129e+01 | 1.38729108e+01 2.90601863e+01 4.40104129e+01 23 -8.48644796e+00 3.40941861e+01 4.68422956e+01 | -8.48644796e+00 3.40941861e+01 4.68422956e+01 24 -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 | -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 25 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 | 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 26 1.38729108e+01 2.90601863e+01 4.40104129e+01 | 1.38729108e+01 2.90601863e+01 4.40104129e+01 27 -8.48644796e+00 3.40941861e+01 4.68422956e+01 | -8.48644796e+00 3.40941861e+01 4.68422956e+01 28 -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 | -2.27562185e+01 -1.82999459e+01 -3.72812454e+01 29 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 | 1.73697557e+01 -4.48544265e+01 -5.35714631e+01 30 1.38729108e+01 2.90601863e+01 4.40104129e+01 | 1.38729108e+01 2.90601863e+01 4.40104129e+01 31 -8.48644796e+00 3.40941861e+01 4.68422956e+01 | -8.48644796e+00 3.40941861e+01 4.68422956e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = TTF (Configuration in file "config-FeV-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)) = 24.28925386032525 2^p V(r_1,...,r_N) = 24.289253860325296 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 1.01892460e+01 -5.11967632e+00 -1.90734126e+01 | 1.01892460e+01 -5.11967632e+00 -1.90734126e+01 1 -4.68013201e+00 -1.02522247e+01 -3.81644178e+01 | -4.68013201e+00 -1.02522247e+01 -3.81644178e+01 2 7.54194830e+00 2.92630538e+01 3.16617646e+01 | 7.54194830e+00 2.92630538e+01 3.16617646e+01 3 -1.30510623e+01 -1.38911528e+01 2.55760658e+01 | -1.30510623e+01 -1.38911528e+01 2.55760658e+01 4 1.01892460e+01 -5.11967632e+00 -1.90734126e+01 | 1.01892460e+01 -5.11967632e+00 -1.90734126e+01 5 -4.68013201e+00 -1.02522247e+01 -3.81644178e+01 | -4.68013201e+00 -1.02522247e+01 -3.81644178e+01 6 7.54194830e+00 2.92630538e+01 3.16617646e+01 | 7.54194830e+00 2.92630538e+01 3.16617646e+01 7 -1.30510623e+01 -1.38911528e+01 2.55760658e+01 | -1.30510623e+01 -1.38911528e+01 2.55760658e+01 8 1.01892460e+01 -5.11967632e+00 -1.90734126e+01 | 1.01892460e+01 -5.11967632e+00 -1.90734126e+01 9 -4.68013201e+00 -1.02522247e+01 -3.81644178e+01 | -4.68013201e+00 -1.02522247e+01 -3.81644178e+01 10 7.54194830e+00 2.92630538e+01 3.16617646e+01 | 7.54194830e+00 2.92630538e+01 3.16617646e+01 11 -1.30510623e+01 -1.38911528e+01 2.55760658e+01 | -1.30510623e+01 -1.38911528e+01 2.55760658e+01 12 1.01892460e+01 -5.11967632e+00 -1.90734126e+01 | 1.01892460e+01 -5.11967632e+00 -1.90734126e+01 13 -4.68013201e+00 -1.02522247e+01 -3.81644178e+01 | -4.68013201e+00 -1.02522247e+01 -3.81644178e+01 14 7.54194830e+00 2.92630538e+01 3.16617646e+01 | 7.54194830e+00 2.92630538e+01 3.16617646e+01 15 -1.30510623e+01 -1.38911528e+01 2.55760658e+01 | -1.30510623e+01 -1.38911528e+01 2.55760658e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = TFT (Configuration in file "config-FeV-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)) = 196.05189020538435 2^p V(r_1,...,r_N) = 196.05189020538458 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 -9.12846118e+01 -1.52061449e+02 1.25970862e+01 | -9.12846118e+01 -1.52061449e+02 1.25970862e+01 1 8.86677853e+01 1.34100610e+02 -1.40152411e+00 | 8.86677853e+01 1.34100610e+02 -1.40152411e+00 2 3.58599004e+01 -7.07338874e+01 1.19904712e+01 | 3.58599004e+01 -7.07338874e+01 1.19904712e+01 3 -3.32430738e+01 8.86947264e+01 -2.31860334e+01 | -3.32430738e+01 8.86947264e+01 -2.31860334e+01 4 -9.12846118e+01 -1.52061449e+02 1.25970862e+01 | -9.12846118e+01 -1.52061449e+02 1.25970862e+01 5 8.86677853e+01 1.34100610e+02 -1.40152411e+00 | 8.86677853e+01 1.34100610e+02 -1.40152411e+00 6 3.58599004e+01 -7.07338874e+01 1.19904712e+01 | 3.58599004e+01 -7.07338874e+01 1.19904712e+01 7 -3.32430738e+01 8.86947264e+01 -2.31860334e+01 | -3.32430738e+01 8.86947264e+01 -2.31860334e+01 8 -9.12846118e+01 -1.52061449e+02 1.25970862e+01 | -9.12846118e+01 -1.52061449e+02 1.25970862e+01 9 8.86677853e+01 1.34100610e+02 -1.40152411e+00 | 8.86677853e+01 1.34100610e+02 -1.40152411e+00 10 3.58599004e+01 -7.07338874e+01 1.19904712e+01 | 3.58599004e+01 -7.07338874e+01 1.19904712e+01 11 -3.32430738e+01 8.86947264e+01 -2.31860334e+01 | -3.32430738e+01 8.86947264e+01 -2.31860334e+01 12 -9.12846118e+01 -1.52061449e+02 1.25970862e+01 | -9.12846118e+01 -1.52061449e+02 1.25970862e+01 13 8.86677853e+01 1.34100610e+02 -1.40152411e+00 | 8.86677853e+01 1.34100610e+02 -1.40152411e+00 14 3.58599004e+01 -7.07338874e+01 1.19904712e+01 | 3.58599004e+01 -7.07338874e+01 1.19904712e+01 15 -3.32430738e+01 8.86947264e+01 -2.31860334e+01 | -3.32430738e+01 8.86947264e+01 -2.31860334e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = TFF (Configuration in file "config-FeV-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)) = -4.187900965317758 2^p V(r_1,...,r_N) = -4.187900965317718 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 8.53089414e+00 -1.52244247e+01 -1.18561091e+01 | 8.53089414e+00 -1.52244247e+01 -1.18561091e+01 1 -1.04926134e+01 2.08537794e+01 -1.61347847e+01 | -1.04926134e+01 2.08537794e+01 -1.61347847e+01 2 -1.04762093e+01 -2.19121944e+01 1.34965348e+01 | -1.04762093e+01 -2.19121944e+01 1.34965348e+01 3 1.24379286e+01 1.62828397e+01 1.44943591e+01 | 1.24379286e+01 1.62828397e+01 1.44943591e+01 4 8.53089414e+00 -1.52244247e+01 -1.18561091e+01 | 8.53089414e+00 -1.52244247e+01 -1.18561091e+01 5 -1.04926134e+01 2.08537794e+01 -1.61347847e+01 | -1.04926134e+01 2.08537794e+01 -1.61347847e+01 6 -1.04762093e+01 -2.19121944e+01 1.34965348e+01 | -1.04762093e+01 -2.19121944e+01 1.34965348e+01 7 1.24379286e+01 1.62828397e+01 1.44943591e+01 | 1.24379286e+01 1.62828397e+01 1.44943591e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = FTT (Configuration in file "config-FeV-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)) = 17.50204916954041 2^p V(r_1,...,r_N) = 17.5020491695403 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 -3.33054970e+01 -1.03369601e+01 1.18402758e+01 | -3.33054970e+01 -1.03369601e+01 1.18402758e+01 1 3.75768595e+01 2.32391778e+01 2.33448947e+01 | 3.75768595e+01 2.32391778e+01 2.33448947e+01 2 2.50585626e+01 -1.69977894e+01 -2.36115353e+01 | 2.50585626e+01 -1.69977894e+01 -2.36115353e+01 3 -2.93299252e+01 4.09557162e+00 -1.15736351e+01 | -2.93299252e+01 4.09557162e+00 -1.15736351e+01 4 -3.33054970e+01 -1.03369601e+01 1.18402758e+01 | -3.33054970e+01 -1.03369601e+01 1.18402758e+01 5 3.75768595e+01 2.32391778e+01 2.33448947e+01 | 3.75768595e+01 2.32391778e+01 2.33448947e+01 6 2.50585626e+01 -1.69977894e+01 -2.36115353e+01 | 2.50585626e+01 -1.69977894e+01 -2.36115353e+01 7 -2.93299252e+01 4.09557162e+00 -1.15736351e+01 | -2.93299252e+01 4.09557162e+00 -1.15736351e+01 8 -3.33054970e+01 -1.03369601e+01 1.18402758e+01 | -3.33054970e+01 -1.03369601e+01 1.18402758e+01 9 3.75768595e+01 2.32391778e+01 2.33448947e+01 | 3.75768595e+01 2.32391778e+01 2.33448947e+01 10 2.50585626e+01 -1.69977894e+01 -2.36115353e+01 | 2.50585626e+01 -1.69977894e+01 -2.36115353e+01 11 -2.93299252e+01 4.09557162e+00 -1.15736351e+01 | -2.93299252e+01 4.09557162e+00 -1.15736351e+01 12 -3.33054970e+01 -1.03369601e+01 1.18402758e+01 | -3.33054970e+01 -1.03369601e+01 1.18402758e+01 13 3.75768595e+01 2.32391778e+01 2.33448947e+01 | 3.75768595e+01 2.32391778e+01 2.33448947e+01 14 2.50585626e+01 -1.69977894e+01 -2.36115353e+01 | 2.50585626e+01 -1.69977894e+01 -2.36115353e+01 15 -2.93299252e+01 4.09557162e+00 -1.15736351e+01 | -2.93299252e+01 4.09557162e+00 -1.15736351e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = FTF (Configuration in file "config-FeV-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)) = 37.075614128379534 2^p V(r_1,...,r_N) = 37.07561412837956 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 -7.59706008e+01 -5.20490983e+00 -6.88834111e+01 | -7.59706008e+01 -5.20490983e+00 -6.88834111e+01 1 2.59398854e+01 1.96485065e+01 -2.67204093e+01 | 2.59398854e+01 1.96485065e+01 -2.67204093e+01 2 7.86686485e+01 4.77444200e+00 7.24147873e+01 | 7.86686485e+01 4.77444200e+00 7.24147873e+01 3 -2.86379331e+01 -1.92180387e+01 2.31890331e+01 | -2.86379331e+01 -1.92180387e+01 2.31890331e+01 4 -7.59706008e+01 -5.20490983e+00 -6.88834111e+01 | -7.59706008e+01 -5.20490983e+00 -6.88834111e+01 5 2.59398854e+01 1.96485065e+01 -2.67204093e+01 | 2.59398854e+01 1.96485065e+01 -2.67204093e+01 6 7.86686485e+01 4.77444200e+00 7.24147873e+01 | 7.86686485e+01 4.77444200e+00 7.24147873e+01 7 -2.86379331e+01 -1.92180387e+01 2.31890331e+01 | -2.86379331e+01 -1.92180387e+01 2.31890331e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe V, PBC = FFT (Configuration in file "config-FeV-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)) = -9.12140871109697 2^p V(r_1,...,r_N) = -9.12140871109699 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 -8.48228182e+00 -1.32901819e+01 -5.01855544e+00 | -8.48228182e+00 -1.32901819e+01 -5.01855544e+00 1 1.97075981e+01 8.78670349e+00 -5.37386246e+00 | 1.97075981e+01 8.78670349e+00 -5.37386246e+00 2 9.38254082e+00 -7.56074224e+00 2.26251908e+00 | 9.38254082e+00 -7.56074224e+00 2.26251908e+00 3 -2.06078571e+01 1.20642206e+01 8.12989883e+00 | -2.06078571e+01 1.20642206e+01 8.12989883e+00 4 -8.48228182e+00 -1.32901819e+01 -5.01855544e+00 | -8.48228182e+00 -1.32901819e+01 -5.01855544e+00 5 1.97075981e+01 8.78670349e+00 -5.37386246e+00 | 1.97075981e+01 8.78670349e+00 -5.37386246e+00 6 9.38254082e+00 -7.56074224e+00 2.26251908e+00 | 9.38254082e+00 -7.56074224e+00 2.26251908e+00 7 -2.06078571e+01 1.20642206e+01 8.12989883e+00 | -2.06078571e+01 1.20642206e+01 8.12989883e+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.