Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 18:55:40) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 Supported species : Al Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 607.1882964006568 2^p V(r_1,...,r_N) = 607.188296400659 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 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 | 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 1 -1.40460375e+02 9.87026849e+01 -5.60144918e+01 | -1.40460375e+02 9.87026849e+01 -5.60144918e+01 2 -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 | -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 3 8.15951203e+01 7.35704581e+01 1.05677858e+02 | 8.15951203e+01 7.35704581e+01 1.05677858e+02 4 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 | 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 5 -1.40460375e+02 9.87026849e+01 -5.60144918e+01 | -1.40460375e+02 9.87026849e+01 -5.60144918e+01 6 -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 | -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 7 8.15951203e+01 7.35704581e+01 1.05677858e+02 | 8.15951203e+01 7.35704581e+01 1.05677858e+02 8 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 | 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 9 -1.40460375e+02 9.87026849e+01 -5.60144918e+01 | -1.40460375e+02 9.87026849e+01 -5.60144918e+01 10 -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 | -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 11 8.15951203e+01 7.35704581e+01 1.05677858e+02 | 8.15951203e+01 7.35704581e+01 1.05677858e+02 12 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 | 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 13 -1.40460375e+02 9.87026849e+01 -5.60144918e+01 | -1.40460375e+02 9.87026849e+01 -5.60144918e+01 14 -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 | -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 15 8.15951203e+01 7.35704581e+01 1.05677858e+02 | 8.15951203e+01 7.35704581e+01 1.05677858e+02 16 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 | 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 17 -1.40460375e+02 9.87026849e+01 -5.60144918e+01 | -1.40460375e+02 9.87026849e+01 -5.60144918e+01 18 -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 | -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 19 8.15951203e+01 7.35704581e+01 1.05677858e+02 | 8.15951203e+01 7.35704581e+01 1.05677858e+02 20 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 | 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 21 -1.40460375e+02 9.87026849e+01 -5.60144918e+01 | -1.40460375e+02 9.87026849e+01 -5.60144918e+01 22 -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 | -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 23 8.15951203e+01 7.35704581e+01 1.05677858e+02 | 8.15951203e+01 7.35704581e+01 1.05677858e+02 24 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 | 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 25 -1.40460375e+02 9.87026849e+01 -5.60144918e+01 | -1.40460375e+02 9.87026849e+01 -5.60144918e+01 26 -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 | -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 27 8.15951203e+01 7.35704581e+01 1.05677858e+02 | 8.15951203e+01 7.35704581e+01 1.05677858e+02 28 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 | 8.14872789e+01 -1.21094523e+02 -4.12500674e+01 29 -1.40460375e+02 9.87026849e+01 -5.60144918e+01 | -1.40460375e+02 9.87026849e+01 -5.60144918e+01 30 -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 | -2.26220245e+01 -5.11786202e+01 -8.41329907e+00 31 8.15951203e+01 7.35704581e+01 1.05677858e+02 | 8.15951203e+01 7.35704581e+01 1.05677858e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 289.25923059734873 2^p V(r_1,...,r_N) = 289.25923059734856 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 -1.98394687e+01 1.95557743e+01 -8.16223813e+01 | -1.98394687e+01 1.95557743e+01 -8.16223813e+01 1 4.33990816e+01 2.44552540e+01 -1.02254483e+02 | 4.33990816e+01 2.44552540e+01 -1.02254483e+02 2 1.04955017e+00 -4.30979598e+01 7.37515734e+01 | 1.04955017e+00 -4.30979598e+01 7.37515734e+01 3 -2.46091631e+01 -9.13068447e-01 1.10125290e+02 | -2.46091631e+01 -9.13068447e-01 1.10125290e+02 4 -1.98394687e+01 1.95557743e+01 -8.16223813e+01 | -1.98394687e+01 1.95557743e+01 -8.16223813e+01 5 4.33990816e+01 2.44552540e+01 -1.02254483e+02 | 4.33990816e+01 2.44552540e+01 -1.02254483e+02 6 1.04955017e+00 -4.30979598e+01 7.37515734e+01 | 1.04955017e+00 -4.30979598e+01 7.37515734e+01 7 -2.46091631e+01 -9.13068447e-01 1.10125290e+02 | -2.46091631e+01 -9.13068447e-01 1.10125290e+02 8 -1.98394687e+01 1.95557743e+01 -8.16223813e+01 | -1.98394687e+01 1.95557743e+01 -8.16223813e+01 9 4.33990816e+01 2.44552540e+01 -1.02254483e+02 | 4.33990816e+01 2.44552540e+01 -1.02254483e+02 10 1.04955017e+00 -4.30979598e+01 7.37515734e+01 | 1.04955017e+00 -4.30979598e+01 7.37515734e+01 11 -2.46091631e+01 -9.13068447e-01 1.10125290e+02 | -2.46091631e+01 -9.13068447e-01 1.10125290e+02 12 -1.98394687e+01 1.95557743e+01 -8.16223813e+01 | -1.98394687e+01 1.95557743e+01 -8.16223813e+01 13 4.33990816e+01 2.44552540e+01 -1.02254483e+02 | 4.33990816e+01 2.44552540e+01 -1.02254483e+02 14 1.04955017e+00 -4.30979598e+01 7.37515734e+01 | 1.04955017e+00 -4.30979598e+01 7.37515734e+01 15 -2.46091631e+01 -9.13068447e-01 1.10125290e+02 | -2.46091631e+01 -9.13068447e-01 1.10125290e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 264.7209997369534 2^p V(r_1,...,r_N) = 264.7209997369531 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.58117092e+01 -5.08575344e+01 8.80474368e+01 | -6.58117092e+01 -5.08575344e+01 8.80474368e+01 1 4.09607790e+01 5.02441155e+01 7.26643500e+01 | 4.09607790e+01 5.02441155e+01 7.26643500e+01 2 7.71968422e+01 -6.23108272e+01 -9.56653504e+01 | 7.71968422e+01 -6.23108272e+01 -9.56653504e+01 3 -5.23459120e+01 6.29242461e+01 -6.50464364e+01 | -5.23459120e+01 6.29242461e+01 -6.50464364e+01 4 -6.58117092e+01 -5.08575344e+01 8.80474368e+01 | -6.58117092e+01 -5.08575344e+01 8.80474368e+01 5 4.09607790e+01 5.02441155e+01 7.26643500e+01 | 4.09607790e+01 5.02441155e+01 7.26643500e+01 6 7.71968422e+01 -6.23108272e+01 -9.56653504e+01 | 7.71968422e+01 -6.23108272e+01 -9.56653504e+01 7 -5.23459120e+01 6.29242461e+01 -6.50464364e+01 | -5.23459120e+01 6.29242461e+01 -6.50464364e+01 8 -6.58117092e+01 -5.08575344e+01 8.80474368e+01 | -6.58117092e+01 -5.08575344e+01 8.80474368e+01 9 4.09607790e+01 5.02441155e+01 7.26643500e+01 | 4.09607790e+01 5.02441155e+01 7.26643500e+01 10 7.71968422e+01 -6.23108272e+01 -9.56653504e+01 | 7.71968422e+01 -6.23108272e+01 -9.56653504e+01 11 -5.23459120e+01 6.29242461e+01 -6.50464364e+01 | -5.23459120e+01 6.29242461e+01 -6.50464364e+01 12 -6.58117092e+01 -5.08575344e+01 8.80474368e+01 | -6.58117092e+01 -5.08575344e+01 8.80474368e+01 13 4.09607790e+01 5.02441155e+01 7.26643500e+01 | 4.09607790e+01 5.02441155e+01 7.26643500e+01 14 7.71968422e+01 -6.23108272e+01 -9.56653504e+01 | 7.71968422e+01 -6.23108272e+01 -9.56653504e+01 15 -5.23459120e+01 6.29242461e+01 -6.50464364e+01 | -5.23459120e+01 6.29242461e+01 -6.50464364e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 198.79811661908582 2^p V(r_1,...,r_N) = 198.79811661908582 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 -7.12643399e+01 -7.52877802e+01 -9.66396538e+01 | -7.12643399e+01 -7.52877802e+01 -9.66396538e+01 1 4.88154542e+01 1.62126556e+02 -1.34429508e+02 | 4.88154542e+01 1.62126556e+02 -1.34429508e+02 2 6.64280244e+01 -1.54194289e+02 1.62426037e+02 | 6.64280244e+01 -1.54194289e+02 1.62426037e+02 3 -4.39791387e+01 6.73555136e+01 6.86431245e+01 | -4.39791387e+01 6.73555136e+01 6.86431245e+01 4 -7.12643399e+01 -7.52877802e+01 -9.66396538e+01 | -7.12643399e+01 -7.52877802e+01 -9.66396538e+01 5 4.88154542e+01 1.62126556e+02 -1.34429508e+02 | 4.88154542e+01 1.62126556e+02 -1.34429508e+02 6 6.64280244e+01 -1.54194289e+02 1.62426037e+02 | 6.64280244e+01 -1.54194289e+02 1.62426037e+02 7 -4.39791387e+01 6.73555136e+01 6.86431245e+01 | -4.39791387e+01 6.73555136e+01 6.86431245e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 275.55049345387744 2^p V(r_1,...,r_N) = 275.55049345387727 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.82267283e+01 1.45431063e+01 1.46063825e+01 | -6.82267283e+01 1.45431063e+01 1.46063825e+01 1 7.16898933e+01 -6.39436534e+01 5.92058841e+01 | 7.16898933e+01 -6.39436534e+01 5.92058841e+01 2 8.23649094e+01 8.27938724e+01 -5.54414643e+01 | 8.23649094e+01 8.27938724e+01 -5.54414643e+01 3 -8.58280743e+01 -3.33933254e+01 -1.83708022e+01 | -8.58280743e+01 -3.33933254e+01 -1.83708022e+01 4 -6.82267283e+01 1.45431063e+01 1.46063825e+01 | -6.82267283e+01 1.45431063e+01 1.46063825e+01 5 7.16898933e+01 -6.39436534e+01 5.92058841e+01 | 7.16898933e+01 -6.39436534e+01 5.92058841e+01 6 8.23649094e+01 8.27938724e+01 -5.54414643e+01 | 8.23649094e+01 8.27938724e+01 -5.54414643e+01 7 -8.58280743e+01 -3.33933254e+01 -1.83708022e+01 | -8.58280743e+01 -3.33933254e+01 -1.83708022e+01 8 -6.82267283e+01 1.45431063e+01 1.46063825e+01 | -6.82267283e+01 1.45431063e+01 1.46063825e+01 9 7.16898933e+01 -6.39436534e+01 5.92058841e+01 | 7.16898933e+01 -6.39436534e+01 5.92058841e+01 10 8.23649094e+01 8.27938724e+01 -5.54414643e+01 | 8.23649094e+01 8.27938724e+01 -5.54414643e+01 11 -8.58280743e+01 -3.33933254e+01 -1.83708022e+01 | -8.58280743e+01 -3.33933254e+01 -1.83708022e+01 12 -6.82267283e+01 1.45431063e+01 1.46063825e+01 | -6.82267283e+01 1.45431063e+01 1.46063825e+01 13 7.16898933e+01 -6.39436534e+01 5.92058841e+01 | 7.16898933e+01 -6.39436534e+01 5.92058841e+01 14 8.23649094e+01 8.27938724e+01 -5.54414643e+01 | 8.23649094e+01 8.27938724e+01 -5.54414643e+01 15 -8.58280743e+01 -3.33933254e+01 -1.83708022e+01 | -8.58280743e+01 -3.33933254e+01 -1.83708022e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 280.3719611366263 2^p V(r_1,...,r_N) = 280.3719611366265 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 -1.49912906e+02 1.01178125e+02 -1.30104997e+02 | -1.49912906e+02 1.01178125e+02 -1.30104997e+02 1 1.88322493e+02 -1.01620544e+02 -1.39052620e+02 | 1.88322493e+02 -1.01620544e+02 -1.39052620e+02 2 1.35135689e+02 6.73724112e+01 1.19539881e+02 | 1.35135689e+02 6.73724112e+01 1.19539881e+02 3 -1.73545276e+02 -6.69299923e+01 1.49617736e+02 | -1.73545276e+02 -6.69299923e+01 1.49617736e+02 4 -1.49912906e+02 1.01178125e+02 -1.30104997e+02 | -1.49912906e+02 1.01178125e+02 -1.30104997e+02 5 1.88322493e+02 -1.01620544e+02 -1.39052620e+02 | 1.88322493e+02 -1.01620544e+02 -1.39052620e+02 6 1.35135689e+02 6.73724112e+01 1.19539881e+02 | 1.35135689e+02 6.73724112e+01 1.19539881e+02 7 -1.73545276e+02 -6.69299923e+01 1.49617736e+02 | -1.73545276e+02 -6.69299923e+01 1.49617736e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 78.4798201708129 2^p V(r_1,...,r_N) = 78.47982017081286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.09658396e+01 -6.19866458e+01 -4.01006203e+01 | -4.09658396e+01 -6.19866458e+01 -4.01006203e+01 1 5.40285192e+01 5.26575710e+01 -5.35149563e+01 | 5.40285192e+01 5.26575710e+01 -5.35149563e+01 2 3.48196126e+01 -5.23204186e+01 4.08958171e+01 | 3.48196126e+01 -5.23204186e+01 4.08958171e+01 3 -4.78822922e+01 6.16494935e+01 5.27197596e+01 | -4.78822922e+01 6.16494935e+01 5.27197596e+01 4 -4.09658396e+01 -6.19866458e+01 -4.01006203e+01 | -4.09658396e+01 -6.19866458e+01 -4.01006203e+01 5 5.40285192e+01 5.26575710e+01 -5.35149563e+01 | 5.40285192e+01 5.26575710e+01 -5.35149563e+01 6 3.48196126e+01 -5.23204186e+01 4.08958171e+01 | 3.48196126e+01 -5.23204186e+01 4.08958171e+01 7 -4.78822922e+01 6.16494935e+01 5.27197596e+01 | -4.78822922e+01 6.16494935e+01 5.27197596e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.762617219494326 2^p V(r_1,...,r_N) = -3.762617219494054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.30958798e+00 8.64902501e+00 4.94168606e+00 | -6.30958798e+00 8.64902501e+00 4.94168606e+00 1 -1.58602836e+00 -7.48554704e+00 6.14140862e+00 | -1.58602836e+00 -7.48554704e+00 6.14140862e+00 2 -9.22575797e-01 1.23007601e+01 -1.16115260e+01 | -9.22575797e-01 1.23007601e+01 -1.16115260e+01 3 8.81819214e+00 -1.34642381e+01 5.28431336e-01 | 8.81819214e+00 -1.34642381e+01 5.28431336e-01 4 -6.30958798e+00 8.64902501e+00 4.94168606e+00 | -6.30958798e+00 8.64902501e+00 4.94168606e+00 5 -1.58602836e+00 -7.48554704e+00 6.14140862e+00 | -1.58602836e+00 -7.48554704e+00 6.14140862e+00 6 -9.22575797e-01 1.23007601e+01 -1.16115260e+01 | -9.22575797e-01 1.23007601e+01 -1.16115260e+01 7 8.81819214e+00 -1.34642381e+01 5.28431336e-01 | 8.81819214e+00 -1.34642381e+01 5.28431336e-01 8 -6.30958798e+00 8.64902501e+00 4.94168606e+00 | -6.30958798e+00 8.64902501e+00 4.94168606e+00 9 -1.58602836e+00 -7.48554704e+00 6.14140862e+00 | -1.58602836e+00 -7.48554704e+00 6.14140862e+00 10 -9.22575797e-01 1.23007601e+01 -1.16115260e+01 | -9.22575797e-01 1.23007601e+01 -1.16115260e+01 11 8.81819214e+00 -1.34642381e+01 5.28431336e-01 | 8.81819214e+00 -1.34642381e+01 5.28431336e-01 12 -6.30958798e+00 8.64902501e+00 4.94168606e+00 | -6.30958798e+00 8.64902501e+00 4.94168606e+00 13 -1.58602836e+00 -7.48554704e+00 6.14140862e+00 | -1.58602836e+00 -7.48554704e+00 6.14140862e+00 14 -9.22575797e-01 1.23007601e+01 -1.16115260e+01 | -9.22575797e-01 1.23007601e+01 -1.16115260e+01 15 8.81819214e+00 -1.34642381e+01 5.28431336e-01 | 8.81819214e+00 -1.34642381e+01 5.28431336e-01 16 -6.30958798e+00 8.64902501e+00 4.94168606e+00 | -6.30958798e+00 8.64902501e+00 4.94168606e+00 17 -1.58602836e+00 -7.48554704e+00 6.14140862e+00 | -1.58602836e+00 -7.48554704e+00 6.14140862e+00 18 -9.22575797e-01 1.23007601e+01 -1.16115260e+01 | -9.22575797e-01 1.23007601e+01 -1.16115260e+01 19 8.81819214e+00 -1.34642381e+01 5.28431336e-01 | 8.81819214e+00 -1.34642381e+01 5.28431336e-01 20 -6.30958798e+00 8.64902501e+00 4.94168606e+00 | -6.30958798e+00 8.64902501e+00 4.94168606e+00 21 -1.58602836e+00 -7.48554704e+00 6.14140862e+00 | -1.58602836e+00 -7.48554704e+00 6.14140862e+00 22 -9.22575797e-01 1.23007601e+01 -1.16115260e+01 | -9.22575797e-01 1.23007601e+01 -1.16115260e+01 23 8.81819214e+00 -1.34642381e+01 5.28431336e-01 | 8.81819214e+00 -1.34642381e+01 5.28431336e-01 24 -6.30958798e+00 8.64902501e+00 4.94168606e+00 | -6.30958798e+00 8.64902501e+00 4.94168606e+00 25 -1.58602836e+00 -7.48554704e+00 6.14140862e+00 | -1.58602836e+00 -7.48554704e+00 6.14140862e+00 26 -9.22575797e-01 1.23007601e+01 -1.16115260e+01 | -9.22575797e-01 1.23007601e+01 -1.16115260e+01 27 8.81819214e+00 -1.34642381e+01 5.28431336e-01 | 8.81819214e+00 -1.34642381e+01 5.28431336e-01 28 -6.30958798e+00 8.64902501e+00 4.94168606e+00 | -6.30958798e+00 8.64902501e+00 4.94168606e+00 29 -1.58602836e+00 -7.48554704e+00 6.14140862e+00 | -1.58602836e+00 -7.48554704e+00 6.14140862e+00 30 -9.22575797e-01 1.23007601e+01 -1.16115260e+01 | -9.22575797e-01 1.23007601e+01 -1.16115260e+01 31 8.81819214e+00 -1.34642381e+01 5.28431336e-01 | 8.81819214e+00 -1.34642381e+01 5.28431336e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.5696326222617155 2^p V(r_1,...,r_N) = 0.5696326222616869 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 9.09077359e+00 -6.67315049e+00 -9.23876207e+00 | 9.09077359e+00 -6.67315049e+00 -9.23876207e+00 1 -9.64623783e+00 8.23272890e+00 -1.43392722e+01 | -9.64623783e+00 8.23272890e+00 -1.43392722e+01 2 1.89537525e+01 -2.62484430e+01 1.47053454e+01 | 1.89537525e+01 -2.62484430e+01 1.47053454e+01 3 -1.83982883e+01 2.46888646e+01 8.87268888e+00 | -1.83982883e+01 2.46888646e+01 8.87268888e+00 4 9.09077359e+00 -6.67315049e+00 -9.23876207e+00 | 9.09077359e+00 -6.67315049e+00 -9.23876207e+00 5 -9.64623783e+00 8.23272890e+00 -1.43392722e+01 | -9.64623783e+00 8.23272890e+00 -1.43392722e+01 6 1.89537525e+01 -2.62484430e+01 1.47053454e+01 | 1.89537525e+01 -2.62484430e+01 1.47053454e+01 7 -1.83982883e+01 2.46888646e+01 8.87268888e+00 | -1.83982883e+01 2.46888646e+01 8.87268888e+00 8 9.09077359e+00 -6.67315049e+00 -9.23876207e+00 | 9.09077359e+00 -6.67315049e+00 -9.23876207e+00 9 -9.64623783e+00 8.23272890e+00 -1.43392722e+01 | -9.64623783e+00 8.23272890e+00 -1.43392722e+01 10 1.89537525e+01 -2.62484430e+01 1.47053454e+01 | 1.89537525e+01 -2.62484430e+01 1.47053454e+01 11 -1.83982883e+01 2.46888646e+01 8.87268888e+00 | -1.83982883e+01 2.46888646e+01 8.87268888e+00 12 9.09077359e+00 -6.67315049e+00 -9.23876207e+00 | 9.09077359e+00 -6.67315049e+00 -9.23876207e+00 13 -9.64623783e+00 8.23272890e+00 -1.43392722e+01 | -9.64623783e+00 8.23272890e+00 -1.43392722e+01 14 1.89537525e+01 -2.62484430e+01 1.47053454e+01 | 1.89537525e+01 -2.62484430e+01 1.47053454e+01 15 -1.83982883e+01 2.46888646e+01 8.87268888e+00 | -1.83982883e+01 2.46888646e+01 8.87268888e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.302799848360856 2^p V(r_1,...,r_N) = -17.302799848360852 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 1.13507503e+01 -1.59613142e+01 1.80685226e+01 | 1.13507503e+01 -1.59613142e+01 1.80685226e+01 1 4.97803417e+00 1.18261195e+01 1.49729969e+01 | 4.97803417e+00 1.18261195e+01 1.49729969e+01 2 -8.78687577e+00 -1.03046359e+01 -1.51280606e+01 | -8.78687577e+00 -1.03046359e+01 -1.51280606e+01 3 -7.54190873e+00 1.44398306e+01 -1.79134589e+01 | -7.54190873e+00 1.44398306e+01 -1.79134589e+01 4 1.13507503e+01 -1.59613142e+01 1.80685226e+01 | 1.13507503e+01 -1.59613142e+01 1.80685226e+01 5 4.97803417e+00 1.18261195e+01 1.49729969e+01 | 4.97803417e+00 1.18261195e+01 1.49729969e+01 6 -8.78687577e+00 -1.03046359e+01 -1.51280606e+01 | -8.78687577e+00 -1.03046359e+01 -1.51280606e+01 7 -7.54190873e+00 1.44398306e+01 -1.79134589e+01 | -7.54190873e+00 1.44398306e+01 -1.79134589e+01 8 1.13507503e+01 -1.59613142e+01 1.80685226e+01 | 1.13507503e+01 -1.59613142e+01 1.80685226e+01 9 4.97803417e+00 1.18261195e+01 1.49729969e+01 | 4.97803417e+00 1.18261195e+01 1.49729969e+01 10 -8.78687577e+00 -1.03046359e+01 -1.51280606e+01 | -8.78687577e+00 -1.03046359e+01 -1.51280606e+01 11 -7.54190873e+00 1.44398306e+01 -1.79134589e+01 | -7.54190873e+00 1.44398306e+01 -1.79134589e+01 12 1.13507503e+01 -1.59613142e+01 1.80685226e+01 | 1.13507503e+01 -1.59613142e+01 1.80685226e+01 13 4.97803417e+00 1.18261195e+01 1.49729969e+01 | 4.97803417e+00 1.18261195e+01 1.49729969e+01 14 -8.78687577e+00 -1.03046359e+01 -1.51280606e+01 | -8.78687577e+00 -1.03046359e+01 -1.51280606e+01 15 -7.54190873e+00 1.44398306e+01 -1.79134589e+01 | -7.54190873e+00 1.44398306e+01 -1.79134589e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.221909179906822 2^p V(r_1,...,r_N) = -15.221909179906802 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 2.79445436e+00 -5.59046609e+00 -1.06119599e+01 | 2.79445436e+00 -5.59046609e+00 -1.06119599e+01 1 7.63665068e+00 2.55773333e+00 -8.39825293e+00 | 7.63665068e+00 2.55773333e+00 -8.39825293e+00 2 -2.90104711e+00 -3.57335894e+00 6.00151150e+00 | -2.90104711e+00 -3.57335894e+00 6.00151150e+00 3 -7.53005793e+00 6.60609171e+00 1.30087013e+01 | -7.53005793e+00 6.60609171e+00 1.30087013e+01 4 2.79445436e+00 -5.59046609e+00 -1.06119599e+01 | 2.79445436e+00 -5.59046609e+00 -1.06119599e+01 5 7.63665068e+00 2.55773333e+00 -8.39825293e+00 | 7.63665068e+00 2.55773333e+00 -8.39825293e+00 6 -2.90104711e+00 -3.57335894e+00 6.00151150e+00 | -2.90104711e+00 -3.57335894e+00 6.00151150e+00 7 -7.53005793e+00 6.60609171e+00 1.30087013e+01 | -7.53005793e+00 6.60609171e+00 1.30087013e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -43.995278377840094 2^p V(r_1,...,r_N) = -43.995278377840364 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 -8.48290850e+00 4.28081226e+00 2.25733914e-01 | -8.48290850e+00 4.28081226e+00 2.25733914e-01 1 8.48742448e+00 -8.71096991e+00 -7.63064661e+00 | 8.48742448e+00 -8.71096991e+00 -7.63064661e+00 2 7.73869127e+00 3.68940535e+00 6.02260197e+00 | 7.73869127e+00 3.68940535e+00 6.02260197e+00 3 -7.74320726e+00 7.40752294e-01 1.38231072e+00 | -7.74320726e+00 7.40752294e-01 1.38231072e+00 4 -8.48290850e+00 4.28081226e+00 2.25733914e-01 | -8.48290850e+00 4.28081226e+00 2.25733914e-01 5 8.48742448e+00 -8.71096991e+00 -7.63064661e+00 | 8.48742448e+00 -8.71096991e+00 -7.63064661e+00 6 7.73869127e+00 3.68940535e+00 6.02260197e+00 | 7.73869127e+00 3.68940535e+00 6.02260197e+00 7 -7.74320726e+00 7.40752294e-01 1.38231072e+00 | -7.74320726e+00 7.40752294e-01 1.38231072e+00 8 -8.48290850e+00 4.28081226e+00 2.25733914e-01 | -8.48290850e+00 4.28081226e+00 2.25733914e-01 9 8.48742448e+00 -8.71096991e+00 -7.63064661e+00 | 8.48742448e+00 -8.71096991e+00 -7.63064661e+00 10 7.73869127e+00 3.68940535e+00 6.02260197e+00 | 7.73869127e+00 3.68940535e+00 6.02260197e+00 11 -7.74320726e+00 7.40752294e-01 1.38231072e+00 | -7.74320726e+00 7.40752294e-01 1.38231072e+00 12 -8.48290850e+00 4.28081226e+00 2.25733914e-01 | -8.48290850e+00 4.28081226e+00 2.25733914e-01 13 8.48742448e+00 -8.71096991e+00 -7.63064661e+00 | 8.48742448e+00 -8.71096991e+00 -7.63064661e+00 14 7.73869127e+00 3.68940535e+00 6.02260197e+00 | 7.73869127e+00 3.68940535e+00 6.02260197e+00 15 -7.74320726e+00 7.40752294e-01 1.38231072e+00 | -7.74320726e+00 7.40752294e-01 1.38231072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.6378741108027084 2^p V(r_1,...,r_N) = -1.6378741108027055 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 -1.22180936e+01 5.53287929e+00 -1.09016782e+01 | -1.22180936e+01 5.53287929e+00 -1.09016782e+01 1 2.35092565e+01 -2.68087599e+00 -1.74888954e+01 | 2.35092565e+01 -2.68087599e+00 -1.74888954e+01 2 1.23517901e+01 -8.67283786e+00 8.04607386e+00 | 1.23517901e+01 -8.67283786e+00 8.04607386e+00 3 -2.36429530e+01 5.82083457e+00 2.03444997e+01 | -2.36429530e+01 5.82083457e+00 2.03444997e+01 4 -1.22180936e+01 5.53287929e+00 -1.09016782e+01 | -1.22180936e+01 5.53287929e+00 -1.09016782e+01 5 2.35092565e+01 -2.68087599e+00 -1.74888954e+01 | 2.35092565e+01 -2.68087599e+00 -1.74888954e+01 6 1.23517901e+01 -8.67283786e+00 8.04607386e+00 | 1.23517901e+01 -8.67283786e+00 8.04607386e+00 7 -2.36429530e+01 5.82083457e+00 2.03444997e+01 | -2.36429530e+01 5.82083457e+00 2.03444997e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.823368808552505 2^p V(r_1,...,r_N) = -16.823368808552505 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.34362825e+00 -8.28273760e+00 3.57239792e+00 | -6.34362825e+00 -8.28273760e+00 3.57239792e+00 1 1.14475043e+01 6.76716488e+00 5.09059710e+00 | 1.14475043e+01 6.76716488e+00 5.09059710e+00 2 1.89420049e+00 -1.85526934e+00 -3.72229591e+00 | 1.89420049e+00 -1.85526934e+00 -3.72229591e+00 3 -6.99807658e+00 3.37084206e+00 -4.94069911e+00 | -6.99807658e+00 3.37084206e+00 -4.94069911e+00 4 -6.34362825e+00 -8.28273760e+00 3.57239792e+00 | -6.34362825e+00 -8.28273760e+00 3.57239792e+00 5 1.14475043e+01 6.76716488e+00 5.09059710e+00 | 1.14475043e+01 6.76716488e+00 5.09059710e+00 6 1.89420049e+00 -1.85526934e+00 -3.72229591e+00 | 1.89420049e+00 -1.85526934e+00 -3.72229591e+00 7 -6.99807658e+00 3.37084206e+00 -4.94069911e+00 | -6.99807658e+00 3.37084206e+00 -4.94069911e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTT (Configuration in file "config-AlNi-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)) = 225.57188650207 2^p V(r_1,...,r_N) = 225.5718865020709 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 -8.40893225e+01 7.42323670e+01 -9.96784182e+00 | -8.40893225e+01 7.42323670e+01 -9.96784182e+00 1 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 | 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 2 1.92983400e+01 1.34621163e+01 2.92923090e+01 | 1.92983400e+01 1.34621163e+01 2.92923090e+01 3 -8.79209957e+00 6.91632117e+00 -3.01063246e+00 | -8.79209957e+00 6.91632117e+00 -3.01063246e+00 4 -8.40893225e+01 7.42323670e+01 -9.96784182e+00 | -8.40893225e+01 7.42323670e+01 -9.96784182e+00 5 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 | 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 6 1.92983400e+01 1.34621163e+01 2.92923090e+01 | 1.92983400e+01 1.34621163e+01 2.92923090e+01 7 -8.79209957e+00 6.91632117e+00 -3.01063246e+00 | -8.79209957e+00 6.91632117e+00 -3.01063246e+00 8 -8.40893225e+01 7.42323670e+01 -9.96784182e+00 | -8.40893225e+01 7.42323670e+01 -9.96784182e+00 9 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 | 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 10 1.92983400e+01 1.34621163e+01 2.92923090e+01 | 1.92983400e+01 1.34621163e+01 2.92923090e+01 11 -8.79209957e+00 6.91632117e+00 -3.01063246e+00 | -8.79209957e+00 6.91632117e+00 -3.01063246e+00 12 -8.40893225e+01 7.42323670e+01 -9.96784182e+00 | -8.40893225e+01 7.42323670e+01 -9.96784182e+00 13 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 | 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 14 1.92983400e+01 1.34621163e+01 2.92923090e+01 | 1.92983400e+01 1.34621163e+01 2.92923090e+01 15 -8.79209957e+00 6.91632117e+00 -3.01063246e+00 | -8.79209957e+00 6.91632117e+00 -3.01063246e+00 16 -8.40893225e+01 7.42323670e+01 -9.96784182e+00 | -8.40893225e+01 7.42323670e+01 -9.96784182e+00 17 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 | 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 18 1.92983400e+01 1.34621163e+01 2.92923090e+01 | 1.92983400e+01 1.34621163e+01 2.92923090e+01 19 -8.79209957e+00 6.91632117e+00 -3.01063246e+00 | -8.79209957e+00 6.91632117e+00 -3.01063246e+00 20 -8.40893225e+01 7.42323670e+01 -9.96784182e+00 | -8.40893225e+01 7.42323670e+01 -9.96784182e+00 21 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 | 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 22 1.92983400e+01 1.34621163e+01 2.92923090e+01 | 1.92983400e+01 1.34621163e+01 2.92923090e+01 23 -8.79209957e+00 6.91632117e+00 -3.01063246e+00 | -8.79209957e+00 6.91632117e+00 -3.01063246e+00 24 -8.40893225e+01 7.42323670e+01 -9.96784182e+00 | -8.40893225e+01 7.42323670e+01 -9.96784182e+00 25 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 | 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 26 1.92983400e+01 1.34621163e+01 2.92923090e+01 | 1.92983400e+01 1.34621163e+01 2.92923090e+01 27 -8.79209957e+00 6.91632117e+00 -3.01063246e+00 | -8.79209957e+00 6.91632117e+00 -3.01063246e+00 28 -8.40893225e+01 7.42323670e+01 -9.96784182e+00 | -8.40893225e+01 7.42323670e+01 -9.96784182e+00 29 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 | 7.35830820e+01 -9.46108045e+01 -1.63138347e+01 30 1.92983400e+01 1.34621163e+01 2.92923090e+01 | 1.92983400e+01 1.34621163e+01 2.92923090e+01 31 -8.79209957e+00 6.91632117e+00 -3.01063246e+00 | -8.79209957e+00 6.91632117e+00 -3.01063246e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTF (Configuration in file "config-AlNi-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)) = 111.35811658672303 2^p V(r_1,...,r_N) = 111.35811658672317 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 -1.21921672e+01 -3.68701924e+01 -8.66691243e+01 | -1.21921672e+01 -3.68701924e+01 -8.66691243e+01 1 1.51253183e+01 -4.84343122e+00 -2.45820843e+01 | 1.51253183e+01 -4.84343122e+00 -2.45820843e+01 2 1.96082932e+01 9.39504251e+00 2.94275712e+01 | 1.96082932e+01 9.39504251e+00 2.94275712e+01 3 -2.25414444e+01 3.23185811e+01 8.18236374e+01 | -2.25414444e+01 3.23185811e+01 8.18236374e+01 4 -1.21921672e+01 -3.68701924e+01 -8.66691243e+01 | -1.21921672e+01 -3.68701924e+01 -8.66691243e+01 5 1.51253183e+01 -4.84343122e+00 -2.45820843e+01 | 1.51253183e+01 -4.84343122e+00 -2.45820843e+01 6 1.96082932e+01 9.39504251e+00 2.94275712e+01 | 1.96082932e+01 9.39504251e+00 2.94275712e+01 7 -2.25414444e+01 3.23185811e+01 8.18236374e+01 | -2.25414444e+01 3.23185811e+01 8.18236374e+01 8 -1.21921672e+01 -3.68701924e+01 -8.66691243e+01 | -1.21921672e+01 -3.68701924e+01 -8.66691243e+01 9 1.51253183e+01 -4.84343122e+00 -2.45820843e+01 | 1.51253183e+01 -4.84343122e+00 -2.45820843e+01 10 1.96082932e+01 9.39504251e+00 2.94275712e+01 | 1.96082932e+01 9.39504251e+00 2.94275712e+01 11 -2.25414444e+01 3.23185811e+01 8.18236374e+01 | -2.25414444e+01 3.23185811e+01 8.18236374e+01 12 -1.21921672e+01 -3.68701924e+01 -8.66691243e+01 | -1.21921672e+01 -3.68701924e+01 -8.66691243e+01 13 1.51253183e+01 -4.84343122e+00 -2.45820843e+01 | 1.51253183e+01 -4.84343122e+00 -2.45820843e+01 14 1.96082932e+01 9.39504251e+00 2.94275712e+01 | 1.96082932e+01 9.39504251e+00 2.94275712e+01 15 -2.25414444e+01 3.23185811e+01 8.18236374e+01 | -2.25414444e+01 3.23185811e+01 8.18236374e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFT (Configuration in file "config-AlNi-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)) = 80.04920677111824 2^p V(r_1,...,r_N) = 80.04920677111835 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 -1.85324227e+00 -1.71170350e+01 -2.14231024e+01 | -1.85324227e+00 -1.71170350e+01 -2.14231024e+01 1 1.69183780e+01 1.52453152e+01 2.22107649e+01 | 1.69183780e+01 1.52453152e+01 2.22107649e+01 2 4.35492120e+01 -7.44534281e+01 5.62003912e+00 | 4.35492120e+01 -7.44534281e+01 5.62003912e+00 3 -5.86143477e+01 7.63251479e+01 -6.40770158e+00 | -5.86143477e+01 7.63251479e+01 -6.40770158e+00 4 -1.85324227e+00 -1.71170350e+01 -2.14231024e+01 | -1.85324227e+00 -1.71170350e+01 -2.14231024e+01 5 1.69183780e+01 1.52453152e+01 2.22107649e+01 | 1.69183780e+01 1.52453152e+01 2.22107649e+01 6 4.35492120e+01 -7.44534281e+01 5.62003912e+00 | 4.35492120e+01 -7.44534281e+01 5.62003912e+00 7 -5.86143477e+01 7.63251479e+01 -6.40770158e+00 | -5.86143477e+01 7.63251479e+01 -6.40770158e+00 8 -1.85324227e+00 -1.71170350e+01 -2.14231024e+01 | -1.85324227e+00 -1.71170350e+01 -2.14231024e+01 9 1.69183780e+01 1.52453152e+01 2.22107649e+01 | 1.69183780e+01 1.52453152e+01 2.22107649e+01 10 4.35492120e+01 -7.44534281e+01 5.62003912e+00 | 4.35492120e+01 -7.44534281e+01 5.62003912e+00 11 -5.86143477e+01 7.63251479e+01 -6.40770158e+00 | -5.86143477e+01 7.63251479e+01 -6.40770158e+00 12 -1.85324227e+00 -1.71170350e+01 -2.14231024e+01 | -1.85324227e+00 -1.71170350e+01 -2.14231024e+01 13 1.69183780e+01 1.52453152e+01 2.22107649e+01 | 1.69183780e+01 1.52453152e+01 2.22107649e+01 14 4.35492120e+01 -7.44534281e+01 5.62003912e+00 | 4.35492120e+01 -7.44534281e+01 5.62003912e+00 15 -5.86143477e+01 7.63251479e+01 -6.40770158e+00 | -5.86143477e+01 7.63251479e+01 -6.40770158e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFF (Configuration in file "config-AlNi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.8931244581798847 2^p V(r_1,...,r_N) = -1.8931244581798796 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 -7.61343885e+00 -1.01493543e+01 -4.10915114e+00 | -7.61343885e+00 -1.01493543e+01 -4.10915114e+00 1 2.15444156e+01 1.74966714e+01 -2.76519499e+01 | 2.15444156e+01 1.74966714e+01 -2.76519499e+01 2 4.37856306e+00 -1.22060859e+01 1.19440438e+01 | 4.37856306e+00 -1.22060859e+01 1.19440438e+01 3 -1.83095398e+01 4.85876881e+00 1.98170572e+01 | -1.83095398e+01 4.85876881e+00 1.98170572e+01 4 -7.61343885e+00 -1.01493543e+01 -4.10915114e+00 | -7.61343885e+00 -1.01493543e+01 -4.10915114e+00 5 2.15444156e+01 1.74966714e+01 -2.76519499e+01 | 2.15444156e+01 1.74966714e+01 -2.76519499e+01 6 4.37856306e+00 -1.22060859e+01 1.19440438e+01 | 4.37856306e+00 -1.22060859e+01 1.19440438e+01 7 -1.83095398e+01 4.85876881e+00 1.98170572e+01 | -1.83095398e+01 4.85876881e+00 1.98170572e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTT (Configuration in file "config-AlNi-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)) = 71.60679303101985 2^p V(r_1,...,r_N) = 71.60679303102 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 -3.21087852e+01 -6.83346591e+00 -1.25660573e+01 | -3.21087852e+01 -6.83346591e+00 -1.25660573e+01 1 2.08546926e+01 4.70094666e+01 -1.72947010e+01 | 2.08546926e+01 4.70094666e+01 -1.72947010e+01 2 3.29777286e+01 -2.31713207e+01 2.44731504e+01 | 3.29777286e+01 -2.31713207e+01 2.44731504e+01 3 -2.17236360e+01 -1.70046800e+01 5.38760792e+00 | -2.17236360e+01 -1.70046800e+01 5.38760792e+00 4 -3.21087852e+01 -6.83346591e+00 -1.25660573e+01 | -3.21087852e+01 -6.83346591e+00 -1.25660573e+01 5 2.08546926e+01 4.70094666e+01 -1.72947010e+01 | 2.08546926e+01 4.70094666e+01 -1.72947010e+01 6 3.29777286e+01 -2.31713207e+01 2.44731504e+01 | 3.29777286e+01 -2.31713207e+01 2.44731504e+01 7 -2.17236360e+01 -1.70046800e+01 5.38760792e+00 | -2.17236360e+01 -1.70046800e+01 5.38760792e+00 8 -3.21087852e+01 -6.83346591e+00 -1.25660573e+01 | -3.21087852e+01 -6.83346591e+00 -1.25660573e+01 9 2.08546926e+01 4.70094666e+01 -1.72947010e+01 | 2.08546926e+01 4.70094666e+01 -1.72947010e+01 10 3.29777286e+01 -2.31713207e+01 2.44731504e+01 | 3.29777286e+01 -2.31713207e+01 2.44731504e+01 11 -2.17236360e+01 -1.70046800e+01 5.38760792e+00 | -2.17236360e+01 -1.70046800e+01 5.38760792e+00 12 -3.21087852e+01 -6.83346591e+00 -1.25660573e+01 | -3.21087852e+01 -6.83346591e+00 -1.25660573e+01 13 2.08546926e+01 4.70094666e+01 -1.72947010e+01 | 2.08546926e+01 4.70094666e+01 -1.72947010e+01 14 3.29777286e+01 -2.31713207e+01 2.44731504e+01 | 3.29777286e+01 -2.31713207e+01 2.44731504e+01 15 -2.17236360e+01 -1.70046800e+01 5.38760792e+00 | -2.17236360e+01 -1.70046800e+01 5.38760792e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTF (Configuration in file "config-AlNi-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)) = 85.3804930053559 2^p V(r_1,...,r_N) = 85.38049300535583 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 -1.60288822e+01 -1.57556162e+01 -1.91355537e+01 | -1.60288822e+01 -1.57556162e+01 -1.91355537e+01 1 1.78763679e+01 1.42202274e+01 -1.16366737e+01 | 1.78763679e+01 1.42202274e+01 -1.16366737e+01 2 1.58988357e+02 -1.13439891e+02 1.15168835e+01 | 1.58988357e+02 -1.13439891e+02 1.15168835e+01 3 -1.60835843e+02 1.14975280e+02 1.92553439e+01 | -1.60835843e+02 1.14975280e+02 1.92553439e+01 4 -1.60288822e+01 -1.57556162e+01 -1.91355537e+01 | -1.60288822e+01 -1.57556162e+01 -1.91355537e+01 5 1.78763679e+01 1.42202274e+01 -1.16366737e+01 | 1.78763679e+01 1.42202274e+01 -1.16366737e+01 6 1.58988357e+02 -1.13439891e+02 1.15168835e+01 | 1.58988357e+02 -1.13439891e+02 1.15168835e+01 7 -1.60835843e+02 1.14975280e+02 1.92553439e+01 | -1.60835843e+02 1.14975280e+02 1.92553439e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FFT (Configuration in file "config-AlNi-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)) = 43.940671651776675 2^p V(r_1,...,r_N) = 43.940671651776675 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.46557183e+01 -3.06696560e+01 -2.57470957e+01 | -6.46557183e+01 -3.06696560e+01 -2.57470957e+01 1 2.88161804e+01 3.27416632e+01 -2.64682383e+01 | 2.88161804e+01 3.27416632e+01 -2.64682383e+01 2 5.84213945e+01 -1.93614319e+01 3.45780955e+01 | 5.84213945e+01 -1.93614319e+01 3.45780955e+01 3 -2.25818566e+01 1.72894246e+01 1.76372385e+01 | -2.25818566e+01 1.72894246e+01 1.76372385e+01 4 -6.46557183e+01 -3.06696560e+01 -2.57470957e+01 | -6.46557183e+01 -3.06696560e+01 -2.57470957e+01 5 2.88161804e+01 3.27416632e+01 -2.64682383e+01 | 2.88161804e+01 3.27416632e+01 -2.64682383e+01 6 5.84213945e+01 -1.93614319e+01 3.45780955e+01 | 5.84213945e+01 -1.93614319e+01 3.45780955e+01 7 -2.25818566e+01 1.72894246e+01 1.76372385e+01 | -2.25818566e+01 1.72894246e+01 1.76372385e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-05-23 18:55:54) ===