!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = 24.36682830140755 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) = -0.702113682338086 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) = 14.429141030520992 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) = 12.712098870129825 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) = 6.674554309697848 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) = 29.953549007098385 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) = 12.134761313065681 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) = -4.959766387348484 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) = 39.905080050895016 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) = -7.842116902414166 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) = -6.550818077483506 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) = -14.610959277186458 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) = 38.369009452354916 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) = 24.28925386032534 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) = 196.0518902053846 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) = -4.187900965317732 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) = 17.502049169540342 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) = 37.07561412837957 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) = -9.121408711096977 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.