!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 Supported species : Co Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = 50.739123640776164 2^p V(r_1,...,r_N) = 50.73912364077593 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 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 | 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 1 -1.91005782e+01 4.22918782e+00 1.21811109e+01 | -1.91005782e+01 4.22918782e+00 1.21811109e+01 2 -3.20784847e+00 8.98250156e+00 -1.32043669e+01 | -3.20784847e+00 8.98250156e+00 -1.32043669e+01 3 1.58233733e+01 -7.42638718e+00 1.06381696e+01 | 1.58233733e+01 -7.42638718e+00 1.06381696e+01 4 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 | 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 5 -1.91005782e+01 4.22918782e+00 1.21811109e+01 | -1.91005782e+01 4.22918782e+00 1.21811109e+01 6 -3.20784847e+00 8.98250156e+00 -1.32043669e+01 | -3.20784847e+00 8.98250156e+00 -1.32043669e+01 7 1.58233733e+01 -7.42638718e+00 1.06381696e+01 | 1.58233733e+01 -7.42638718e+00 1.06381696e+01 8 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 | 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 9 -1.91005782e+01 4.22918782e+00 1.21811109e+01 | -1.91005782e+01 4.22918782e+00 1.21811109e+01 10 -3.20784847e+00 8.98250156e+00 -1.32043669e+01 | -3.20784847e+00 8.98250156e+00 -1.32043669e+01 11 1.58233733e+01 -7.42638718e+00 1.06381696e+01 | 1.58233733e+01 -7.42638718e+00 1.06381696e+01 12 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 | 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 13 -1.91005782e+01 4.22918782e+00 1.21811109e+01 | -1.91005782e+01 4.22918782e+00 1.21811109e+01 14 -3.20784847e+00 8.98250156e+00 -1.32043669e+01 | -3.20784847e+00 8.98250156e+00 -1.32043669e+01 15 1.58233733e+01 -7.42638718e+00 1.06381696e+01 | 1.58233733e+01 -7.42638718e+00 1.06381696e+01 16 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 | 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 17 -1.91005782e+01 4.22918782e+00 1.21811109e+01 | -1.91005782e+01 4.22918782e+00 1.21811109e+01 18 -3.20784847e+00 8.98250156e+00 -1.32043669e+01 | -3.20784847e+00 8.98250156e+00 -1.32043669e+01 19 1.58233733e+01 -7.42638718e+00 1.06381696e+01 | 1.58233733e+01 -7.42638718e+00 1.06381696e+01 20 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 | 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 21 -1.91005782e+01 4.22918782e+00 1.21811109e+01 | -1.91005782e+01 4.22918782e+00 1.21811109e+01 22 -3.20784847e+00 8.98250156e+00 -1.32043669e+01 | -3.20784847e+00 8.98250156e+00 -1.32043669e+01 23 1.58233733e+01 -7.42638718e+00 1.06381696e+01 | 1.58233733e+01 -7.42638718e+00 1.06381696e+01 24 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 | 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 25 -1.91005782e+01 4.22918782e+00 1.21811109e+01 | -1.91005782e+01 4.22918782e+00 1.21811109e+01 26 -3.20784847e+00 8.98250156e+00 -1.32043669e+01 | -3.20784847e+00 8.98250156e+00 -1.32043669e+01 27 1.58233733e+01 -7.42638718e+00 1.06381696e+01 | 1.58233733e+01 -7.42638718e+00 1.06381696e+01 28 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 | 6.48505329e+00 -5.78530220e+00 -9.61491356e+00 29 -1.91005782e+01 4.22918782e+00 1.21811109e+01 | -1.91005782e+01 4.22918782e+00 1.21811109e+01 30 -3.20784847e+00 8.98250156e+00 -1.32043669e+01 | -3.20784847e+00 8.98250156e+00 -1.32043669e+01 31 1.58233733e+01 -7.42638718e+00 1.06381696e+01 | 1.58233733e+01 -7.42638718e+00 1.06381696e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 24.894453784731134 2^p V(r_1,...,r_N) = 24.894453784731144 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 1.29788106e+01 -3.45369762e+00 -2.37156268e+01 | 1.29788106e+01 -3.45369762e+00 -2.37156268e+01 1 -5.89135527e+00 1.64370539e+01 -1.78256264e+01 | -5.89135527e+00 1.64370539e+01 -1.78256264e+01 2 -7.74131516e+00 7.80580199e+00 2.40417313e+01 | -7.74131516e+00 7.80580199e+00 2.40417313e+01 3 6.53859834e-01 -2.07891583e+01 1.74995219e+01 | 6.53859834e-01 -2.07891583e+01 1.74995219e+01 4 1.29788106e+01 -3.45369762e+00 -2.37156268e+01 | 1.29788106e+01 -3.45369762e+00 -2.37156268e+01 5 -5.89135527e+00 1.64370539e+01 -1.78256264e+01 | -5.89135527e+00 1.64370539e+01 -1.78256264e+01 6 -7.74131516e+00 7.80580199e+00 2.40417313e+01 | -7.74131516e+00 7.80580199e+00 2.40417313e+01 7 6.53859834e-01 -2.07891583e+01 1.74995219e+01 | 6.53859834e-01 -2.07891583e+01 1.74995219e+01 8 1.29788106e+01 -3.45369762e+00 -2.37156268e+01 | 1.29788106e+01 -3.45369762e+00 -2.37156268e+01 9 -5.89135527e+00 1.64370539e+01 -1.78256264e+01 | -5.89135527e+00 1.64370539e+01 -1.78256264e+01 10 -7.74131516e+00 7.80580199e+00 2.40417313e+01 | -7.74131516e+00 7.80580199e+00 2.40417313e+01 11 6.53859834e-01 -2.07891583e+01 1.74995219e+01 | 6.53859834e-01 -2.07891583e+01 1.74995219e+01 12 1.29788106e+01 -3.45369762e+00 -2.37156268e+01 | 1.29788106e+01 -3.45369762e+00 -2.37156268e+01 13 -5.89135527e+00 1.64370539e+01 -1.78256264e+01 | -5.89135527e+00 1.64370539e+01 -1.78256264e+01 14 -7.74131516e+00 7.80580199e+00 2.40417313e+01 | -7.74131516e+00 7.80580199e+00 2.40417313e+01 15 6.53859834e-01 -2.07891583e+01 1.74995219e+01 | 6.53859834e-01 -2.07891583e+01 1.74995219e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = 63.538974976865994 2^p V(r_1,...,r_N) = 63.53897497686592 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 -2.21242370e+01 -2.54364805e+01 -4.28714104e+00 | -2.21242370e+01 -2.54364805e+01 -4.28714104e+00 1 2.20322071e+01 2.36597232e+01 1.99151915e+00 | 2.20322071e+01 2.36597232e+01 1.99151915e+00 2 2.21139606e+01 -2.47357679e+01 -4.94309761e+00 | 2.21139606e+01 -2.47357679e+01 -4.94309761e+00 3 -2.20219307e+01 2.65125252e+01 7.23871950e+00 | -2.20219307e+01 2.65125252e+01 7.23871950e+00 4 -2.21242370e+01 -2.54364805e+01 -4.28714104e+00 | -2.21242370e+01 -2.54364805e+01 -4.28714104e+00 5 2.20322071e+01 2.36597232e+01 1.99151915e+00 | 2.20322071e+01 2.36597232e+01 1.99151915e+00 6 2.21139606e+01 -2.47357679e+01 -4.94309761e+00 | 2.21139606e+01 -2.47357679e+01 -4.94309761e+00 7 -2.20219307e+01 2.65125252e+01 7.23871950e+00 | -2.20219307e+01 2.65125252e+01 7.23871950e+00 8 -2.21242370e+01 -2.54364805e+01 -4.28714104e+00 | -2.21242370e+01 -2.54364805e+01 -4.28714104e+00 9 2.20322071e+01 2.36597232e+01 1.99151915e+00 | 2.20322071e+01 2.36597232e+01 1.99151915e+00 10 2.21139606e+01 -2.47357679e+01 -4.94309761e+00 | 2.21139606e+01 -2.47357679e+01 -4.94309761e+00 11 -2.20219307e+01 2.65125252e+01 7.23871950e+00 | -2.20219307e+01 2.65125252e+01 7.23871950e+00 12 -2.21242370e+01 -2.54364805e+01 -4.28714104e+00 | -2.21242370e+01 -2.54364805e+01 -4.28714104e+00 13 2.20322071e+01 2.36597232e+01 1.99151915e+00 | 2.20322071e+01 2.36597232e+01 1.99151915e+00 14 2.21139606e+01 -2.47357679e+01 -4.94309761e+00 | 2.21139606e+01 -2.47357679e+01 -4.94309761e+00 15 -2.20219307e+01 2.65125252e+01 7.23871950e+00 | -2.20219307e+01 2.65125252e+01 7.23871950e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = 26.234083711188976 2^p V(r_1,...,r_N) = 26.234083711188994 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 -6.15825110e+00 -1.56955747e+01 -7.02188802e+00 | -6.15825110e+00 -1.56955747e+01 -7.02188802e+00 1 -1.79814333e+00 1.81664904e+01 -1.91197201e+01 | -1.79814333e+00 1.81664904e+01 -1.91197201e+01 2 -4.47592267e+00 -1.45153562e+01 1.18434150e+01 | -4.47592267e+00 -1.45153562e+01 1.18434150e+01 3 1.24323171e+01 1.20444405e+01 1.42981931e+01 | 1.24323171e+01 1.20444405e+01 1.42981931e+01 4 -6.15825110e+00 -1.56955747e+01 -7.02188802e+00 | -6.15825110e+00 -1.56955747e+01 -7.02188802e+00 5 -1.79814333e+00 1.81664904e+01 -1.91197201e+01 | -1.79814333e+00 1.81664904e+01 -1.91197201e+01 6 -4.47592267e+00 -1.45153562e+01 1.18434150e+01 | -4.47592267e+00 -1.45153562e+01 1.18434150e+01 7 1.24323171e+01 1.20444405e+01 1.42981931e+01 | 1.24323171e+01 1.20444405e+01 1.42981931e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 60.432818880001186 2^p V(r_1,...,r_N) = 60.43281888000112 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 -2.31339425e+01 4.91361153e-01 -6.97592392e+00 | -2.31339425e+01 4.91361153e-01 -6.97592392e+00 1 2.81127530e+01 -9.44653958e+00 -1.61055122e+00 | 2.81127530e+01 -9.44653958e+00 -1.61055122e+00 2 2.28568919e+01 1.45310951e+01 -6.60573459e+00 | 2.28568919e+01 1.45310951e+01 -6.60573459e+00 3 -2.78357024e+01 -5.57591664e+00 1.51922097e+01 | -2.78357024e+01 -5.57591664e+00 1.51922097e+01 4 -2.31339425e+01 4.91361153e-01 -6.97592392e+00 | -2.31339425e+01 4.91361153e-01 -6.97592392e+00 5 2.81127530e+01 -9.44653958e+00 -1.61055122e+00 | 2.81127530e+01 -9.44653958e+00 -1.61055122e+00 6 2.28568919e+01 1.45310951e+01 -6.60573459e+00 | 2.28568919e+01 1.45310951e+01 -6.60573459e+00 7 -2.78357024e+01 -5.57591664e+00 1.51922097e+01 | -2.78357024e+01 -5.57591664e+00 1.51922097e+01 8 -2.31339425e+01 4.91361153e-01 -6.97592392e+00 | -2.31339425e+01 4.91361153e-01 -6.97592392e+00 9 2.81127530e+01 -9.44653958e+00 -1.61055122e+00 | 2.81127530e+01 -9.44653958e+00 -1.61055122e+00 10 2.28568919e+01 1.45310951e+01 -6.60573459e+00 | 2.28568919e+01 1.45310951e+01 -6.60573459e+00 11 -2.78357024e+01 -5.57591664e+00 1.51922097e+01 | -2.78357024e+01 -5.57591664e+00 1.51922097e+01 12 -2.31339425e+01 4.91361153e-01 -6.97592392e+00 | -2.31339425e+01 4.91361153e-01 -6.97592392e+00 13 2.81127530e+01 -9.44653958e+00 -1.61055122e+00 | 2.81127530e+01 -9.44653958e+00 -1.61055122e+00 14 2.28568919e+01 1.45310951e+01 -6.60573459e+00 | 2.28568919e+01 1.45310951e+01 -6.60573459e+00 15 -2.78357024e+01 -5.57591664e+00 1.51922097e+01 | -2.78357024e+01 -5.57591664e+00 1.51922097e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = 48.46251753283582 2^p V(r_1,...,r_N) = 48.46251753283576 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 -2.25564475e+01 -1.62002281e+00 -2.22110615e+01 | -2.25564475e+01 -1.62002281e+00 -2.22110615e+01 1 2.29712664e+01 8.90612968e+00 -2.37217428e+01 | 2.29712664e+01 8.90612968e+00 -2.37217428e+01 2 2.21452538e+01 2.15809086e-01 1.95607703e+01 | 2.21452538e+01 2.15809086e-01 1.95607703e+01 3 -2.25600727e+01 -7.50191595e+00 2.63720340e+01 | -2.25600727e+01 -7.50191595e+00 2.63720340e+01 4 -2.25564475e+01 -1.62002281e+00 -2.22110615e+01 | -2.25564475e+01 -1.62002281e+00 -2.22110615e+01 5 2.29712664e+01 8.90612968e+00 -2.37217428e+01 | 2.29712664e+01 8.90612968e+00 -2.37217428e+01 6 2.21452538e+01 2.15809086e-01 1.95607703e+01 | 2.21452538e+01 2.15809086e-01 1.95607703e+01 7 -2.25600727e+01 -7.50191595e+00 2.63720340e+01 | -2.25600727e+01 -7.50191595e+00 2.63720340e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 63.42167866598038 2^p V(r_1,...,r_N) = 63.42167866598037 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 -2.00169438e+01 -3.01243425e+01 -7.68990207e+00 | -2.00169438e+01 -3.01243425e+01 -7.68990207e+00 1 2.45921326e+01 2.54082912e+01 -7.85233176e+00 | 2.45921326e+01 2.54082912e+01 -7.85233176e+00 2 1.84930591e+01 -1.99269558e+01 8.11149120e+00 | 1.84930591e+01 -1.99269558e+01 8.11149120e+00 3 -2.30682480e+01 2.46430070e+01 7.43074263e+00 | -2.30682480e+01 2.46430070e+01 7.43074263e+00 4 -2.00169438e+01 -3.01243425e+01 -7.68990207e+00 | -2.00169438e+01 -3.01243425e+01 -7.68990207e+00 5 2.45921326e+01 2.54082912e+01 -7.85233176e+00 | 2.45921326e+01 2.54082912e+01 -7.85233176e+00 6 1.84930591e+01 -1.99269558e+01 8.11149120e+00 | 1.84930591e+01 -1.99269558e+01 8.11149120e+00 7 -2.30682480e+01 2.46430070e+01 7.43074263e+00 | -2.30682480e+01 2.46430070e+01 7.43074263e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -54.588114731710476 2^p V(r_1,...,r_N) = -54.58811473171035 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 -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 | -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 1 2.44531633e+00 1.62200866e+00 -5.23810911e+00 | 2.44531633e+00 1.62200866e+00 -5.23810911e+00 2 2.50629309e+00 -1.74351472e+00 4.73394963e+00 | 2.50629309e+00 -1.74351472e+00 4.73394963e+00 3 -2.43421477e+00 3.46802347e+00 5.09986908e+00 | -2.43421477e+00 3.46802347e+00 5.09986908e+00 4 -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 | -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 5 2.44531633e+00 1.62200866e+00 -5.23810911e+00 | 2.44531633e+00 1.62200866e+00 -5.23810911e+00 6 2.50629309e+00 -1.74351472e+00 4.73394963e+00 | 2.50629309e+00 -1.74351472e+00 4.73394963e+00 7 -2.43421477e+00 3.46802347e+00 5.09986908e+00 | -2.43421477e+00 3.46802347e+00 5.09986908e+00 8 -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 | -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 9 2.44531633e+00 1.62200866e+00 -5.23810911e+00 | 2.44531633e+00 1.62200866e+00 -5.23810911e+00 10 2.50629309e+00 -1.74351472e+00 4.73394963e+00 | 2.50629309e+00 -1.74351472e+00 4.73394963e+00 11 -2.43421477e+00 3.46802347e+00 5.09986908e+00 | -2.43421477e+00 3.46802347e+00 5.09986908e+00 12 -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 | -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 13 2.44531633e+00 1.62200866e+00 -5.23810911e+00 | 2.44531633e+00 1.62200866e+00 -5.23810911e+00 14 2.50629309e+00 -1.74351472e+00 4.73394963e+00 | 2.50629309e+00 -1.74351472e+00 4.73394963e+00 15 -2.43421477e+00 3.46802347e+00 5.09986908e+00 | -2.43421477e+00 3.46802347e+00 5.09986908e+00 16 -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 | -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 17 2.44531633e+00 1.62200866e+00 -5.23810911e+00 | 2.44531633e+00 1.62200866e+00 -5.23810911e+00 18 2.50629309e+00 -1.74351472e+00 4.73394963e+00 | 2.50629309e+00 -1.74351472e+00 4.73394963e+00 19 -2.43421477e+00 3.46802347e+00 5.09986908e+00 | -2.43421477e+00 3.46802347e+00 5.09986908e+00 20 -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 | -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 21 2.44531633e+00 1.62200866e+00 -5.23810911e+00 | 2.44531633e+00 1.62200866e+00 -5.23810911e+00 22 2.50629309e+00 -1.74351472e+00 4.73394963e+00 | 2.50629309e+00 -1.74351472e+00 4.73394963e+00 23 -2.43421477e+00 3.46802347e+00 5.09986908e+00 | -2.43421477e+00 3.46802347e+00 5.09986908e+00 24 -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 | -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 25 2.44531633e+00 1.62200866e+00 -5.23810911e+00 | 2.44531633e+00 1.62200866e+00 -5.23810911e+00 26 2.50629309e+00 -1.74351472e+00 4.73394963e+00 | 2.50629309e+00 -1.74351472e+00 4.73394963e+00 27 -2.43421477e+00 3.46802347e+00 5.09986908e+00 | -2.43421477e+00 3.46802347e+00 5.09986908e+00 28 -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 | -2.51739465e+00 -3.34651741e+00 -4.59570959e+00 29 2.44531633e+00 1.62200866e+00 -5.23810911e+00 | 2.44531633e+00 1.62200866e+00 -5.23810911e+00 30 2.50629309e+00 -1.74351472e+00 4.73394963e+00 | 2.50629309e+00 -1.74351472e+00 4.73394963e+00 31 -2.43421477e+00 3.46802347e+00 5.09986908e+00 | -2.43421477e+00 3.46802347e+00 5.09986908e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.455393378288175 2^p V(r_1,...,r_N) = -19.45539337828815 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 -3.50065668e+00 4.28653790e+00 -7.52170478e+00 | -3.50065668e+00 4.28653790e+00 -7.52170478e+00 1 3.32310490e+00 -3.74909282e+00 -7.44981650e+00 | 3.32310490e+00 -3.74909282e+00 -7.44981650e+00 2 3.71809656e+00 3.86531143e+00 7.70870369e+00 | 3.71809656e+00 3.86531143e+00 7.70870369e+00 3 -3.54054478e+00 -4.40275651e+00 7.26281759e+00 | -3.54054478e+00 -4.40275651e+00 7.26281759e+00 4 -3.50065668e+00 4.28653790e+00 -7.52170478e+00 | -3.50065668e+00 4.28653790e+00 -7.52170478e+00 5 3.32310490e+00 -3.74909282e+00 -7.44981650e+00 | 3.32310490e+00 -3.74909282e+00 -7.44981650e+00 6 3.71809656e+00 3.86531143e+00 7.70870369e+00 | 3.71809656e+00 3.86531143e+00 7.70870369e+00 7 -3.54054478e+00 -4.40275651e+00 7.26281759e+00 | -3.54054478e+00 -4.40275651e+00 7.26281759e+00 8 -3.50065668e+00 4.28653790e+00 -7.52170478e+00 | -3.50065668e+00 4.28653790e+00 -7.52170478e+00 9 3.32310490e+00 -3.74909282e+00 -7.44981650e+00 | 3.32310490e+00 -3.74909282e+00 -7.44981650e+00 10 3.71809656e+00 3.86531143e+00 7.70870369e+00 | 3.71809656e+00 3.86531143e+00 7.70870369e+00 11 -3.54054478e+00 -4.40275651e+00 7.26281759e+00 | -3.54054478e+00 -4.40275651e+00 7.26281759e+00 12 -3.50065668e+00 4.28653790e+00 -7.52170478e+00 | -3.50065668e+00 4.28653790e+00 -7.52170478e+00 13 3.32310490e+00 -3.74909282e+00 -7.44981650e+00 | 3.32310490e+00 -3.74909282e+00 -7.44981650e+00 14 3.71809656e+00 3.86531143e+00 7.70870369e+00 | 3.71809656e+00 3.86531143e+00 7.70870369e+00 15 -3.54054478e+00 -4.40275651e+00 7.26281759e+00 | -3.54054478e+00 -4.40275651e+00 7.26281759e+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)) = -24.784177245228324 2^p V(r_1,...,r_N) = -24.7841772452283 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 -2.94479199e+00 -7.05645903e+00 -2.44051094e+00 | -2.94479199e+00 -7.05645903e+00 -2.44051094e+00 1 1.08937440e+00 7.41939761e+00 -4.29817484e+00 | 1.08937440e+00 7.41939761e+00 -4.29817484e+00 2 2.11324206e+00 -7.39788685e+00 3.25330257e+00 | 2.11324206e+00 -7.39788685e+00 3.25330257e+00 3 -2.57824480e-01 7.03494827e+00 3.48538321e+00 | -2.57824480e-01 7.03494827e+00 3.48538321e+00 4 -2.94479199e+00 -7.05645903e+00 -2.44051094e+00 | -2.94479199e+00 -7.05645903e+00 -2.44051094e+00 5 1.08937440e+00 7.41939761e+00 -4.29817484e+00 | 1.08937440e+00 7.41939761e+00 -4.29817484e+00 6 2.11324206e+00 -7.39788685e+00 3.25330257e+00 | 2.11324206e+00 -7.39788685e+00 3.25330257e+00 7 -2.57824480e-01 7.03494827e+00 3.48538321e+00 | -2.57824480e-01 7.03494827e+00 3.48538321e+00 8 -2.94479199e+00 -7.05645903e+00 -2.44051094e+00 | -2.94479199e+00 -7.05645903e+00 -2.44051094e+00 9 1.08937440e+00 7.41939761e+00 -4.29817484e+00 | 1.08937440e+00 7.41939761e+00 -4.29817484e+00 10 2.11324206e+00 -7.39788685e+00 3.25330257e+00 | 2.11324206e+00 -7.39788685e+00 3.25330257e+00 11 -2.57824480e-01 7.03494827e+00 3.48538321e+00 | -2.57824480e-01 7.03494827e+00 3.48538321e+00 12 -2.94479199e+00 -7.05645903e+00 -2.44051094e+00 | -2.94479199e+00 -7.05645903e+00 -2.44051094e+00 13 1.08937440e+00 7.41939761e+00 -4.29817484e+00 | 1.08937440e+00 7.41939761e+00 -4.29817484e+00 14 2.11324206e+00 -7.39788685e+00 3.25330257e+00 | 2.11324206e+00 -7.39788685e+00 3.25330257e+00 15 -2.57824480e-01 7.03494827e+00 3.48538321e+00 | -2.57824480e-01 7.03494827e+00 3.48538321e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.518350458334881 2^p V(r_1,...,r_N) = -14.51835045833489 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 -8.72067170e-01 -4.31678292e+00 -4.91320650e+00 | -8.72067170e-01 -4.31678292e+00 -4.91320650e+00 1 2.28793361e-02 3.10334987e+00 -3.09764653e+00 | 2.28793361e-02 3.10334987e+00 -3.09764653e+00 2 -5.85931383e-01 -4.31494121e+00 4.11803581e+00 | -5.85931383e-01 -4.31494121e+00 4.11803581e+00 3 1.43511922e+00 5.52837426e+00 3.89281722e+00 | 1.43511922e+00 5.52837426e+00 3.89281722e+00 4 -8.72067170e-01 -4.31678292e+00 -4.91320650e+00 | -8.72067170e-01 -4.31678292e+00 -4.91320650e+00 5 2.28793361e-02 3.10334987e+00 -3.09764653e+00 | 2.28793361e-02 3.10334987e+00 -3.09764653e+00 6 -5.85931383e-01 -4.31494121e+00 4.11803581e+00 | -5.85931383e-01 -4.31494121e+00 4.11803581e+00 7 1.43511922e+00 5.52837426e+00 3.89281722e+00 | 1.43511922e+00 5.52837426e+00 3.89281722e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -21.356354492997138 2^p V(r_1,...,r_N) = -21.356354492997088 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 -6.98547790e+00 1.32343406e+00 -6.79720397e-01 | -6.98547790e+00 1.32343406e+00 -6.79720397e-01 1 6.93371065e+00 2.08802395e+00 2.75990413e+00 | 6.93371065e+00 2.08802395e+00 2.75990413e+00 2 7.19959476e+00 -1.60725326e+00 -1.33588465e+00 | 7.19959476e+00 -1.60725326e+00 -1.33588465e+00 3 -7.14782750e+00 -1.80420475e+00 -7.44299088e-01 | -7.14782750e+00 -1.80420475e+00 -7.44299088e-01 4 -6.98547790e+00 1.32343406e+00 -6.79720397e-01 | -6.98547790e+00 1.32343406e+00 -6.79720397e-01 5 6.93371065e+00 2.08802395e+00 2.75990413e+00 | 6.93371065e+00 2.08802395e+00 2.75990413e+00 6 7.19959476e+00 -1.60725326e+00 -1.33588465e+00 | 7.19959476e+00 -1.60725326e+00 -1.33588465e+00 7 -7.14782750e+00 -1.80420475e+00 -7.44299088e-01 | -7.14782750e+00 -1.80420475e+00 -7.44299088e-01 8 -6.98547790e+00 1.32343406e+00 -6.79720397e-01 | -6.98547790e+00 1.32343406e+00 -6.79720397e-01 9 6.93371065e+00 2.08802395e+00 2.75990413e+00 | 6.93371065e+00 2.08802395e+00 2.75990413e+00 10 7.19959476e+00 -1.60725326e+00 -1.33588465e+00 | 7.19959476e+00 -1.60725326e+00 -1.33588465e+00 11 -7.14782750e+00 -1.80420475e+00 -7.44299088e-01 | -7.14782750e+00 -1.80420475e+00 -7.44299088e-01 12 -6.98547790e+00 1.32343406e+00 -6.79720397e-01 | -6.98547790e+00 1.32343406e+00 -6.79720397e-01 13 6.93371065e+00 2.08802395e+00 2.75990413e+00 | 6.93371065e+00 2.08802395e+00 2.75990413e+00 14 7.19959476e+00 -1.60725326e+00 -1.33588465e+00 | 7.19959476e+00 -1.60725326e+00 -1.33588465e+00 15 -7.14782750e+00 -1.80420475e+00 -7.44299088e-01 | -7.14782750e+00 -1.80420475e+00 -7.44299088e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -13.28745016438696 2^p V(r_1,...,r_N) = -13.287450164386943 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 -4.79533602e+00 -1.53852183e+00 -4.04645054e+00 | -4.79533602e+00 -1.53852183e+00 -4.04645054e+00 1 5.30593471e+00 -9.44194074e-02 -5.58927593e+00 | 5.30593471e+00 -9.44194074e-02 -5.58927593e+00 2 5.10984794e+00 8.46490965e-01 4.37107539e+00 | 5.10984794e+00 8.46490965e-01 4.37107539e+00 3 -5.62044662e+00 7.86450277e-01 5.26465109e+00 | -5.62044662e+00 7.86450277e-01 5.26465109e+00 4 -4.79533602e+00 -1.53852183e+00 -4.04645054e+00 | -4.79533602e+00 -1.53852183e+00 -4.04645054e+00 5 5.30593471e+00 -9.44194074e-02 -5.58927593e+00 | 5.30593471e+00 -9.44194074e-02 -5.58927593e+00 6 5.10984794e+00 8.46490965e-01 4.37107539e+00 | 5.10984794e+00 8.46490965e-01 4.37107539e+00 7 -5.62044662e+00 7.86450277e-01 5.26465109e+00 | -5.62044662e+00 7.86450277e-01 5.26465109e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -5.354086239555063 2^p V(r_1,...,r_N) = -5.354086239555072 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 -6.01908964e+00 -6.82827526e+00 -3.63758483e+00 | -6.01908964e+00 -6.82827526e+00 -3.63758483e+00 1 6.24146425e+00 7.21462665e+00 -3.72864202e+00 | 6.24146425e+00 7.21462665e+00 -3.72864202e+00 2 6.75005474e+00 -6.20070434e+00 3.52558104e+00 | 6.75005474e+00 -6.20070434e+00 3.52558104e+00 3 -6.97242935e+00 5.81435295e+00 3.84064580e+00 | -6.97242935e+00 5.81435295e+00 3.84064580e+00 4 -6.01908964e+00 -6.82827526e+00 -3.63758483e+00 | -6.01908964e+00 -6.82827526e+00 -3.63758483e+00 5 6.24146425e+00 7.21462665e+00 -3.72864202e+00 | 6.24146425e+00 7.21462665e+00 -3.72864202e+00 6 6.75005474e+00 -6.20070434e+00 3.52558104e+00 | 6.75005474e+00 -6.20070434e+00 3.52558104e+00 7 -6.97242935e+00 5.81435295e+00 3.84064580e+00 | -6.97242935e+00 5.81435295e+00 3.84064580e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TTT (Configuration in file "config-CoNi-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)) = -31.672059653394072 2^p V(r_1,...,r_N) = -31.67205965339436 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 -5.71982963e+00 3.05363054e+00 8.44915189e+00 | -5.71982963e+00 3.05363054e+00 8.44915189e+00 1 3.89538462e+00 -1.16913525e+01 4.70765498e+00 | 3.89538462e+00 -1.16913525e+01 4.70765498e+00 2 4.65150082e+00 5.49608850e+00 -7.14526346e+00 | 4.65150082e+00 5.49608850e+00 -7.14526346e+00 3 -2.82705581e+00 3.14163346e+00 -6.01154341e+00 | -2.82705581e+00 3.14163346e+00 -6.01154341e+00 4 -5.71982963e+00 3.05363054e+00 8.44915189e+00 | -5.71982963e+00 3.05363054e+00 8.44915189e+00 5 3.89538462e+00 -1.16913525e+01 4.70765498e+00 | 3.89538462e+00 -1.16913525e+01 4.70765498e+00 6 4.65150082e+00 5.49608850e+00 -7.14526346e+00 | 4.65150082e+00 5.49608850e+00 -7.14526346e+00 7 -2.82705581e+00 3.14163346e+00 -6.01154341e+00 | -2.82705581e+00 3.14163346e+00 -6.01154341e+00 8 -5.71982963e+00 3.05363054e+00 8.44915189e+00 | -5.71982963e+00 3.05363054e+00 8.44915189e+00 9 3.89538462e+00 -1.16913525e+01 4.70765498e+00 | 3.89538462e+00 -1.16913525e+01 4.70765498e+00 10 4.65150082e+00 5.49608850e+00 -7.14526346e+00 | 4.65150082e+00 5.49608850e+00 -7.14526346e+00 11 -2.82705581e+00 3.14163346e+00 -6.01154341e+00 | -2.82705581e+00 3.14163346e+00 -6.01154341e+00 12 -5.71982963e+00 3.05363054e+00 8.44915189e+00 | -5.71982963e+00 3.05363054e+00 8.44915189e+00 13 3.89538462e+00 -1.16913525e+01 4.70765498e+00 | 3.89538462e+00 -1.16913525e+01 4.70765498e+00 14 4.65150082e+00 5.49608850e+00 -7.14526346e+00 | 4.65150082e+00 5.49608850e+00 -7.14526346e+00 15 -2.82705581e+00 3.14163346e+00 -6.01154341e+00 | -2.82705581e+00 3.14163346e+00 -6.01154341e+00 16 -5.71982963e+00 3.05363054e+00 8.44915189e+00 | -5.71982963e+00 3.05363054e+00 8.44915189e+00 17 3.89538462e+00 -1.16913525e+01 4.70765498e+00 | 3.89538462e+00 -1.16913525e+01 4.70765498e+00 18 4.65150082e+00 5.49608850e+00 -7.14526346e+00 | 4.65150082e+00 5.49608850e+00 -7.14526346e+00 19 -2.82705581e+00 3.14163346e+00 -6.01154341e+00 | -2.82705581e+00 3.14163346e+00 -6.01154341e+00 20 -5.71982963e+00 3.05363054e+00 8.44915189e+00 | -5.71982963e+00 3.05363054e+00 8.44915189e+00 21 3.89538462e+00 -1.16913525e+01 4.70765498e+00 | 3.89538462e+00 -1.16913525e+01 4.70765498e+00 22 4.65150082e+00 5.49608850e+00 -7.14526346e+00 | 4.65150082e+00 5.49608850e+00 -7.14526346e+00 23 -2.82705581e+00 3.14163346e+00 -6.01154341e+00 | -2.82705581e+00 3.14163346e+00 -6.01154341e+00 24 -5.71982963e+00 3.05363054e+00 8.44915189e+00 | -5.71982963e+00 3.05363054e+00 8.44915189e+00 25 3.89538462e+00 -1.16913525e+01 4.70765498e+00 | 3.89538462e+00 -1.16913525e+01 4.70765498e+00 26 4.65150082e+00 5.49608850e+00 -7.14526346e+00 | 4.65150082e+00 5.49608850e+00 -7.14526346e+00 27 -2.82705581e+00 3.14163346e+00 -6.01154341e+00 | -2.82705581e+00 3.14163346e+00 -6.01154341e+00 28 -5.71982963e+00 3.05363054e+00 8.44915189e+00 | -5.71982963e+00 3.05363054e+00 8.44915189e+00 29 3.89538462e+00 -1.16913525e+01 4.70765498e+00 | 3.89538462e+00 -1.16913525e+01 4.70765498e+00 30 4.65150082e+00 5.49608850e+00 -7.14526346e+00 | 4.65150082e+00 5.49608850e+00 -7.14526346e+00 31 -2.82705581e+00 3.14163346e+00 -6.01154341e+00 | -2.82705581e+00 3.14163346e+00 -6.01154341e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TTF (Configuration in file "config-CoNi-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)) = 7.431987186599461 2^p V(r_1,...,r_N) = 7.431987186599422 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 2.69829592e+00 1.01269533e+01 -1.44168802e+01 | 2.69829592e+00 1.01269533e+01 -1.44168802e+01 1 4.00051244e+00 -8.36716179e+00 -8.30192142e+00 | 4.00051244e+00 -8.36716179e+00 -8.30192142e+00 2 2.79789743e+00 -2.21913670e+00 1.06325300e+01 | 2.79789743e+00 -2.21913670e+00 1.06325300e+01 3 -9.49670580e+00 4.59345209e-01 1.20862716e+01 | -9.49670580e+00 4.59345209e-01 1.20862716e+01 4 2.69829592e+00 1.01269533e+01 -1.44168802e+01 | 2.69829592e+00 1.01269533e+01 -1.44168802e+01 5 4.00051244e+00 -8.36716179e+00 -8.30192142e+00 | 4.00051244e+00 -8.36716179e+00 -8.30192142e+00 6 2.79789743e+00 -2.21913670e+00 1.06325300e+01 | 2.79789743e+00 -2.21913670e+00 1.06325300e+01 7 -9.49670580e+00 4.59345209e-01 1.20862716e+01 | -9.49670580e+00 4.59345209e-01 1.20862716e+01 8 2.69829592e+00 1.01269533e+01 -1.44168802e+01 | 2.69829592e+00 1.01269533e+01 -1.44168802e+01 9 4.00051244e+00 -8.36716179e+00 -8.30192142e+00 | 4.00051244e+00 -8.36716179e+00 -8.30192142e+00 10 2.79789743e+00 -2.21913670e+00 1.06325300e+01 | 2.79789743e+00 -2.21913670e+00 1.06325300e+01 11 -9.49670580e+00 4.59345209e-01 1.20862716e+01 | -9.49670580e+00 4.59345209e-01 1.20862716e+01 12 2.69829592e+00 1.01269533e+01 -1.44168802e+01 | 2.69829592e+00 1.01269533e+01 -1.44168802e+01 13 4.00051244e+00 -8.36716179e+00 -8.30192142e+00 | 4.00051244e+00 -8.36716179e+00 -8.30192142e+00 14 2.79789743e+00 -2.21913670e+00 1.06325300e+01 | 2.79789743e+00 -2.21913670e+00 1.06325300e+01 15 -9.49670580e+00 4.59345209e-01 1.20862716e+01 | -9.49670580e+00 4.59345209e-01 1.20862716e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TFT (Configuration in file "config-CoNi-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)) = -0.5767496754497193 2^p V(r_1,...,r_N) = -0.5767496754497395 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 -4.79238728e+00 -1.51385427e+01 -3.54472444e+00 | -4.79238728e+00 -1.51385427e+01 -3.54472444e+00 1 9.57390003e+00 1.53646868e+01 8.04049514e+00 | 9.57390003e+00 1.53646868e+01 8.04049514e+00 2 2.31082900e+00 -1.51462498e+01 3.08919563e+00 | 2.31082900e+00 -1.51462498e+01 3.08919563e+00 3 -7.09234175e+00 1.49201057e+01 -7.58496632e+00 | -7.09234175e+00 1.49201057e+01 -7.58496632e+00 4 -4.79238728e+00 -1.51385427e+01 -3.54472444e+00 | -4.79238728e+00 -1.51385427e+01 -3.54472444e+00 5 9.57390003e+00 1.53646868e+01 8.04049514e+00 | 9.57390003e+00 1.53646868e+01 8.04049514e+00 6 2.31082900e+00 -1.51462498e+01 3.08919563e+00 | 2.31082900e+00 -1.51462498e+01 3.08919563e+00 7 -7.09234175e+00 1.49201057e+01 -7.58496632e+00 | -7.09234175e+00 1.49201057e+01 -7.58496632e+00 8 -4.79238728e+00 -1.51385427e+01 -3.54472444e+00 | -4.79238728e+00 -1.51385427e+01 -3.54472444e+00 9 9.57390003e+00 1.53646868e+01 8.04049514e+00 | 9.57390003e+00 1.53646868e+01 8.04049514e+00 10 2.31082900e+00 -1.51462498e+01 3.08919563e+00 | 2.31082900e+00 -1.51462498e+01 3.08919563e+00 11 -7.09234175e+00 1.49201057e+01 -7.58496632e+00 | -7.09234175e+00 1.49201057e+01 -7.58496632e+00 12 -4.79238728e+00 -1.51385427e+01 -3.54472444e+00 | -4.79238728e+00 -1.51385427e+01 -3.54472444e+00 13 9.57390003e+00 1.53646868e+01 8.04049514e+00 | 9.57390003e+00 1.53646868e+01 8.04049514e+00 14 2.31082900e+00 -1.51462498e+01 3.08919563e+00 | 2.31082900e+00 -1.51462498e+01 3.08919563e+00 15 -7.09234175e+00 1.49201057e+01 -7.58496632e+00 | -7.09234175e+00 1.49201057e+01 -7.58496632e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TFF (Configuration in file "config-CoNi-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)) = 12.681638108946732 2^p V(r_1,...,r_N) = 12.681638108946752 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 5.08534732e+00 -9.86972180e+00 -1.33086459e+01 | 5.08534732e+00 -9.86972180e+00 -1.33086459e+01 1 -5.48997771e+00 8.77042409e+00 -1.43000039e+01 | -5.48997771e+00 8.77042409e+00 -1.43000039e+01 2 -9.97899271e+00 -1.82153938e+01 1.31510508e+01 | -9.97899271e+00 -1.82153938e+01 1.31510508e+01 3 1.03836231e+01 1.93146915e+01 1.44575989e+01 | 1.03836231e+01 1.93146915e+01 1.44575989e+01 4 5.08534732e+00 -9.86972180e+00 -1.33086459e+01 | 5.08534732e+00 -9.86972180e+00 -1.33086459e+01 5 -5.48997771e+00 8.77042409e+00 -1.43000039e+01 | -5.48997771e+00 8.77042409e+00 -1.43000039e+01 6 -9.97899271e+00 -1.82153938e+01 1.31510508e+01 | -9.97899271e+00 -1.82153938e+01 1.31510508e+01 7 1.03836231e+01 1.93146915e+01 1.44575989e+01 | 1.03836231e+01 1.93146915e+01 1.44575989e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FTT (Configuration in file "config-CoNi-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)) = 63.946523752284484 2^p V(r_1,...,r_N) = 63.94652375228459 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 -1.81873062e+01 -3.65384470e+00 -1.30340254e+01 | -1.81873062e+01 -3.65384470e+00 -1.30340254e+01 1 2.28537093e+01 2.87372056e+00 -1.37458267e+01 | 2.28537093e+01 2.87372056e+00 -1.37458267e+01 2 8.77992119e+00 -1.28712395e+00 1.18744282e+01 | 8.77992119e+00 -1.28712395e+00 1.18744282e+01 3 -1.34463243e+01 2.06724809e+00 1.49054239e+01 | -1.34463243e+01 2.06724809e+00 1.49054239e+01 4 -1.81873062e+01 -3.65384470e+00 -1.30340254e+01 | -1.81873062e+01 -3.65384470e+00 -1.30340254e+01 5 2.28537093e+01 2.87372056e+00 -1.37458267e+01 | 2.28537093e+01 2.87372056e+00 -1.37458267e+01 6 8.77992119e+00 -1.28712395e+00 1.18744282e+01 | 8.77992119e+00 -1.28712395e+00 1.18744282e+01 7 -1.34463243e+01 2.06724809e+00 1.49054239e+01 | -1.34463243e+01 2.06724809e+00 1.49054239e+01 8 -1.81873062e+01 -3.65384470e+00 -1.30340254e+01 | -1.81873062e+01 -3.65384470e+00 -1.30340254e+01 9 2.28537093e+01 2.87372056e+00 -1.37458267e+01 | 2.28537093e+01 2.87372056e+00 -1.37458267e+01 10 8.77992119e+00 -1.28712395e+00 1.18744282e+01 | 8.77992119e+00 -1.28712395e+00 1.18744282e+01 11 -1.34463243e+01 2.06724809e+00 1.49054239e+01 | -1.34463243e+01 2.06724809e+00 1.49054239e+01 12 -1.81873062e+01 -3.65384470e+00 -1.30340254e+01 | -1.81873062e+01 -3.65384470e+00 -1.30340254e+01 13 2.28537093e+01 2.87372056e+00 -1.37458267e+01 | 2.28537093e+01 2.87372056e+00 -1.37458267e+01 14 8.77992119e+00 -1.28712395e+00 1.18744282e+01 | 8.77992119e+00 -1.28712395e+00 1.18744282e+01 15 -1.34463243e+01 2.06724809e+00 1.49054239e+01 | -1.34463243e+01 2.06724809e+00 1.49054239e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FTF (Configuration in file "config-CoNi-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)) = 14.81310020445794 2^p V(r_1,...,r_N) = 14.813100204457939 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 -1.16638888e+01 -6.03000714e+00 -8.71438918e+00 | -1.16638888e+01 -6.03000714e+00 -8.71438918e+00 1 1.91397058e+01 5.29138061e+00 -1.43447166e+01 | 1.91397058e+01 5.29138061e+00 -1.43447166e+01 2 8.56832837e+00 -5.61693476e+00 6.94923996e+00 | 8.56832837e+00 -5.61693476e+00 6.94923996e+00 3 -1.60441454e+01 6.35556129e+00 1.61098658e+01 | -1.60441454e+01 6.35556129e+00 1.61098658e+01 4 -1.16638888e+01 -6.03000714e+00 -8.71438918e+00 | -1.16638888e+01 -6.03000714e+00 -8.71438918e+00 5 1.91397058e+01 5.29138061e+00 -1.43447166e+01 | 1.91397058e+01 5.29138061e+00 -1.43447166e+01 6 8.56832837e+00 -5.61693476e+00 6.94923996e+00 | 8.56832837e+00 -5.61693476e+00 6.94923996e+00 7 -1.60441454e+01 6.35556129e+00 1.61098658e+01 | -1.60441454e+01 6.35556129e+00 1.61098658e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FFT (Configuration in file "config-CoNi-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)) = 16.499779383273356 2^p V(r_1,...,r_N) = 16.49977938327336 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 -1.05073243e+01 -1.00225623e+01 -5.32756102e+00 | -1.05073243e+01 -1.00225623e+01 -5.32756102e+00 1 9.04271910e+00 1.02751784e+01 -7.40043276e+00 | 9.04271910e+00 1.02751784e+01 -7.40043276e+00 2 1.96121373e+01 -1.49948321e+01 5.70063785e+00 | 1.96121373e+01 -1.49948321e+01 5.70063785e+00 3 -1.81475321e+01 1.47422161e+01 7.02735593e+00 | -1.81475321e+01 1.47422161e+01 7.02735593e+00 4 -1.05073243e+01 -1.00225623e+01 -5.32756102e+00 | -1.05073243e+01 -1.00225623e+01 -5.32756102e+00 5 9.04271910e+00 1.02751784e+01 -7.40043276e+00 | 9.04271910e+00 1.02751784e+01 -7.40043276e+00 6 1.96121373e+01 -1.49948321e+01 5.70063785e+00 | 1.96121373e+01 -1.49948321e+01 5.70063785e+00 7 -1.81475321e+01 1.47422161e+01 7.02735593e+00 | -1.81475321e+01 1.47422161e+01 7.02735593e+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.