!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_000 Supported species : Ni W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.3395175247820514 2^p V(r_1,...,r_N) = -3.339517524781993 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 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 | 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 1 -2.80757274e+01 1.17426754e+01 -1.11633186e+01 | -2.80757274e+01 1.17426754e+01 -1.11633186e+01 2 -3.07582367e+00 2.38873172e+00 -1.21660062e+00 | -3.07582367e+00 2.38873172e+00 -1.21660062e+00 3 1.48270924e+01 4.00860449e+00 1.88878337e+01 | 1.48270924e+01 4.00860449e+00 1.88878337e+01 4 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 | 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 5 -2.80757274e+01 1.17426754e+01 -1.11633186e+01 | -2.80757274e+01 1.17426754e+01 -1.11633186e+01 6 -3.07582367e+00 2.38873172e+00 -1.21660062e+00 | -3.07582367e+00 2.38873172e+00 -1.21660062e+00 7 1.48270924e+01 4.00860449e+00 1.88878337e+01 | 1.48270924e+01 4.00860449e+00 1.88878337e+01 8 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 | 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 9 -2.80757274e+01 1.17426754e+01 -1.11633186e+01 | -2.80757274e+01 1.17426754e+01 -1.11633186e+01 10 -3.07582367e+00 2.38873172e+00 -1.21660062e+00 | -3.07582367e+00 2.38873172e+00 -1.21660062e+00 11 1.48270924e+01 4.00860449e+00 1.88878337e+01 | 1.48270924e+01 4.00860449e+00 1.88878337e+01 12 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 | 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 13 -2.80757274e+01 1.17426754e+01 -1.11633186e+01 | -2.80757274e+01 1.17426754e+01 -1.11633186e+01 14 -3.07582367e+00 2.38873172e+00 -1.21660062e+00 | -3.07582367e+00 2.38873172e+00 -1.21660062e+00 15 1.48270924e+01 4.00860449e+00 1.88878337e+01 | 1.48270924e+01 4.00860449e+00 1.88878337e+01 16 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 | 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 17 -2.80757274e+01 1.17426754e+01 -1.11633186e+01 | -2.80757274e+01 1.17426754e+01 -1.11633186e+01 18 -3.07582367e+00 2.38873172e+00 -1.21660062e+00 | -3.07582367e+00 2.38873172e+00 -1.21660062e+00 19 1.48270924e+01 4.00860449e+00 1.88878337e+01 | 1.48270924e+01 4.00860449e+00 1.88878337e+01 20 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 | 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 21 -2.80757274e+01 1.17426754e+01 -1.11633186e+01 | -2.80757274e+01 1.17426754e+01 -1.11633186e+01 22 -3.07582367e+00 2.38873172e+00 -1.21660062e+00 | -3.07582367e+00 2.38873172e+00 -1.21660062e+00 23 1.48270924e+01 4.00860449e+00 1.88878337e+01 | 1.48270924e+01 4.00860449e+00 1.88878337e+01 24 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 | 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 25 -2.80757274e+01 1.17426754e+01 -1.11633186e+01 | -2.80757274e+01 1.17426754e+01 -1.11633186e+01 26 -3.07582367e+00 2.38873172e+00 -1.21660062e+00 | -3.07582367e+00 2.38873172e+00 -1.21660062e+00 27 1.48270924e+01 4.00860449e+00 1.88878337e+01 | 1.48270924e+01 4.00860449e+00 1.88878337e+01 28 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 | 1.63244587e+01 -1.81400116e+01 -6.50791450e+00 29 -2.80757274e+01 1.17426754e+01 -1.11633186e+01 | -2.80757274e+01 1.17426754e+01 -1.11633186e+01 30 -3.07582367e+00 2.38873172e+00 -1.21660062e+00 | -3.07582367e+00 2.38873172e+00 -1.21660062e+00 31 1.48270924e+01 4.00860449e+00 1.88878337e+01 | 1.48270924e+01 4.00860449e+00 1.88878337e+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)) = 26.429714043793428 2^p V(r_1,...,r_N) = 26.429714043793467 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 2.78755642e+01 3.33648293e+01 -1.80679430e+01 | 2.78755642e+01 3.33648293e+01 -1.80679430e+01 1 -3.66806719e+01 -2.25786540e+01 -2.01268541e+01 | -3.66806719e+01 -2.25786540e+01 -2.01268541e+01 2 -1.34678927e+01 -1.01338523e+01 1.17571119e+01 | -1.34678927e+01 -1.01338523e+01 1.17571119e+01 3 2.22730004e+01 -6.52323050e-01 2.64376853e+01 | 2.22730004e+01 -6.52323050e-01 2.64376853e+01 4 2.78755642e+01 3.33648293e+01 -1.80679430e+01 | 2.78755642e+01 3.33648293e+01 -1.80679430e+01 5 -3.66806719e+01 -2.25786540e+01 -2.01268541e+01 | -3.66806719e+01 -2.25786540e+01 -2.01268541e+01 6 -1.34678927e+01 -1.01338523e+01 1.17571119e+01 | -1.34678927e+01 -1.01338523e+01 1.17571119e+01 7 2.22730004e+01 -6.52323050e-01 2.64376853e+01 | 2.22730004e+01 -6.52323050e-01 2.64376853e+01 8 2.78755642e+01 3.33648293e+01 -1.80679430e+01 | 2.78755642e+01 3.33648293e+01 -1.80679430e+01 9 -3.66806719e+01 -2.25786540e+01 -2.01268541e+01 | -3.66806719e+01 -2.25786540e+01 -2.01268541e+01 10 -1.34678927e+01 -1.01338523e+01 1.17571119e+01 | -1.34678927e+01 -1.01338523e+01 1.17571119e+01 11 2.22730004e+01 -6.52323050e-01 2.64376853e+01 | 2.22730004e+01 -6.52323050e-01 2.64376853e+01 12 2.78755642e+01 3.33648293e+01 -1.80679430e+01 | 2.78755642e+01 3.33648293e+01 -1.80679430e+01 13 -3.66806719e+01 -2.25786540e+01 -2.01268541e+01 | -3.66806719e+01 -2.25786540e+01 -2.01268541e+01 14 -1.34678927e+01 -1.01338523e+01 1.17571119e+01 | -1.34678927e+01 -1.01338523e+01 1.17571119e+01 15 2.22730004e+01 -6.52323050e-01 2.64376853e+01 | 2.22730004e+01 -6.52323050e-01 2.64376853e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.187115467636657 2^p V(r_1,...,r_N) = 8.187115467636662 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 1.20488863e+01 -1.89766190e+01 -1.39341925e+01 | 1.20488863e+01 -1.89766190e+01 -1.39341925e+01 1 -1.78676237e+01 1.43340353e+01 -2.97160066e+00 | -1.78676237e+01 1.43340353e+01 -2.97160066e+00 2 -1.69813300e+01 -2.03788769e+01 7.88977155e+00 | -1.69813300e+01 -2.03788769e+01 7.88977155e+00 3 2.28000675e+01 2.50214606e+01 9.01602156e+00 | 2.28000675e+01 2.50214606e+01 9.01602156e+00 4 1.20488863e+01 -1.89766190e+01 -1.39341925e+01 | 1.20488863e+01 -1.89766190e+01 -1.39341925e+01 5 -1.78676237e+01 1.43340353e+01 -2.97160066e+00 | -1.78676237e+01 1.43340353e+01 -2.97160066e+00 6 -1.69813300e+01 -2.03788769e+01 7.88977155e+00 | -1.69813300e+01 -2.03788769e+01 7.88977155e+00 7 2.28000675e+01 2.50214606e+01 9.01602156e+00 | 2.28000675e+01 2.50214606e+01 9.01602156e+00 8 1.20488863e+01 -1.89766190e+01 -1.39341925e+01 | 1.20488863e+01 -1.89766190e+01 -1.39341925e+01 9 -1.78676237e+01 1.43340353e+01 -2.97160066e+00 | -1.78676237e+01 1.43340353e+01 -2.97160066e+00 10 -1.69813300e+01 -2.03788769e+01 7.88977155e+00 | -1.69813300e+01 -2.03788769e+01 7.88977155e+00 11 2.28000675e+01 2.50214606e+01 9.01602156e+00 | 2.28000675e+01 2.50214606e+01 9.01602156e+00 12 1.20488863e+01 -1.89766190e+01 -1.39341925e+01 | 1.20488863e+01 -1.89766190e+01 -1.39341925e+01 13 -1.78676237e+01 1.43340353e+01 -2.97160066e+00 | -1.78676237e+01 1.43340353e+01 -2.97160066e+00 14 -1.69813300e+01 -2.03788769e+01 7.88977155e+00 | -1.69813300e+01 -2.03788769e+01 7.88977155e+00 15 2.28000675e+01 2.50214606e+01 9.01602156e+00 | 2.28000675e+01 2.50214606e+01 9.01602156e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.9096868530244877 2^p V(r_1,...,r_N) = 1.909686853024489 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 1.27666870e+01 -2.02376050e+01 -1.36071518e+01 | 1.27666870e+01 -2.02376050e+01 -1.36071518e+01 1 -1.52837909e+01 1.75527584e+01 -1.28772453e+01 | -1.52837909e+01 1.75527584e+01 -1.28772453e+01 2 -1.30345235e+01 -1.63595310e+01 1.33128894e+01 | -1.30345235e+01 -1.63595310e+01 1.33128894e+01 3 1.55516274e+01 1.90443776e+01 1.31715078e+01 | 1.55516274e+01 1.90443776e+01 1.31715078e+01 4 1.27666870e+01 -2.02376050e+01 -1.36071518e+01 | 1.27666870e+01 -2.02376050e+01 -1.36071518e+01 5 -1.52837909e+01 1.75527584e+01 -1.28772453e+01 | -1.52837909e+01 1.75527584e+01 -1.28772453e+01 6 -1.30345235e+01 -1.63595310e+01 1.33128894e+01 | -1.30345235e+01 -1.63595310e+01 1.33128894e+01 7 1.55516274e+01 1.90443776e+01 1.31715078e+01 | 1.55516274e+01 1.90443776e+01 1.31715078e+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)) = 13.709609150577286 2^p V(r_1,...,r_N) = 13.709609150577256 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 -1.48545901e+01 -6.30455944e+00 -7.80570580e+00 | -1.48545901e+01 -6.30455944e+00 -7.80570580e+00 1 1.51085973e+01 -2.16758697e+01 1.76428146e+01 | 1.51085973e+01 -2.16758697e+01 1.76428146e+01 2 1.36250892e+01 2.50540012e+01 -2.46326543e+01 | 1.36250892e+01 2.50540012e+01 -2.46326543e+01 3 -1.38790964e+01 2.92642796e+00 1.47955455e+01 | -1.38790964e+01 2.92642796e+00 1.47955455e+01 4 -1.48545901e+01 -6.30455944e+00 -7.80570580e+00 | -1.48545901e+01 -6.30455944e+00 -7.80570580e+00 5 1.51085973e+01 -2.16758697e+01 1.76428146e+01 | 1.51085973e+01 -2.16758697e+01 1.76428146e+01 6 1.36250892e+01 2.50540012e+01 -2.46326543e+01 | 1.36250892e+01 2.50540012e+01 -2.46326543e+01 7 -1.38790964e+01 2.92642796e+00 1.47955455e+01 | -1.38790964e+01 2.92642796e+00 1.47955455e+01 8 -1.48545901e+01 -6.30455944e+00 -7.80570580e+00 | -1.48545901e+01 -6.30455944e+00 -7.80570580e+00 9 1.51085973e+01 -2.16758697e+01 1.76428146e+01 | 1.51085973e+01 -2.16758697e+01 1.76428146e+01 10 1.36250892e+01 2.50540012e+01 -2.46326543e+01 | 1.36250892e+01 2.50540012e+01 -2.46326543e+01 11 -1.38790964e+01 2.92642796e+00 1.47955455e+01 | -1.38790964e+01 2.92642796e+00 1.47955455e+01 12 -1.48545901e+01 -6.30455944e+00 -7.80570580e+00 | -1.48545901e+01 -6.30455944e+00 -7.80570580e+00 13 1.51085973e+01 -2.16758697e+01 1.76428146e+01 | 1.51085973e+01 -2.16758697e+01 1.76428146e+01 14 1.36250892e+01 2.50540012e+01 -2.46326543e+01 | 1.36250892e+01 2.50540012e+01 -2.46326543e+01 15 -1.38790964e+01 2.92642796e+00 1.47955455e+01 | -1.38790964e+01 2.92642796e+00 1.47955455e+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)) = 7.34332925881689 2^p V(r_1,...,r_N) = 7.34332925881689 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 -1.97348900e+01 6.51090825e+00 -1.69582742e+01 | -1.97348900e+01 6.51090825e+00 -1.69582742e+01 1 1.55773400e+01 -1.72767272e+01 -2.36044500e+01 | 1.55773400e+01 -1.72767272e+01 -2.36044500e+01 2 2.00171521e+01 1.78929403e+01 2.74320246e+01 | 2.00171521e+01 1.78929403e+01 2.74320246e+01 3 -1.58596021e+01 -7.12712128e+00 1.31306996e+01 | -1.58596021e+01 -7.12712128e+00 1.31306996e+01 4 -1.97348900e+01 6.51090825e+00 -1.69582742e+01 | -1.97348900e+01 6.51090825e+00 -1.69582742e+01 5 1.55773400e+01 -1.72767272e+01 -2.36044500e+01 | 1.55773400e+01 -1.72767272e+01 -2.36044500e+01 6 2.00171521e+01 1.78929403e+01 2.74320246e+01 | 2.00171521e+01 1.78929403e+01 2.74320246e+01 7 -1.58596021e+01 -7.12712128e+00 1.31306996e+01 | -1.58596021e+01 -7.12712128e+00 1.31306996e+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)) = 29.31273238151178 2^p V(r_1,...,r_N) = 29.312732381511786 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 -2.91290039e+01 -1.96162055e+01 1.93407569e+01 | -2.91290039e+01 -1.96162055e+01 1.93407569e+01 1 2.26206178e+01 2.00350392e+01 -1.77596535e+01 | 2.26206178e+01 2.00350392e+01 -1.77596535e+01 2 4.07696035e+01 -2.63982503e+01 -7.46739093e+00 | 4.07696035e+01 -2.63982503e+01 -7.46739093e+00 3 -3.42612173e+01 2.59794166e+01 5.88628756e+00 | -3.42612173e+01 2.59794166e+01 5.88628756e+00 4 -2.91290039e+01 -1.96162055e+01 1.93407569e+01 | -2.91290039e+01 -1.96162055e+01 1.93407569e+01 5 2.26206178e+01 2.00350392e+01 -1.77596535e+01 | 2.26206178e+01 2.00350392e+01 -1.77596535e+01 6 4.07696035e+01 -2.63982503e+01 -7.46739093e+00 | 4.07696035e+01 -2.63982503e+01 -7.46739093e+00 7 -3.42612173e+01 2.59794166e+01 5.88628756e+00 | -3.42612173e+01 2.59794166e+01 5.88628756e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTT (Configuration in file "config-W-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)) = 599.8023386909621 2^p V(r_1,...,r_N) = 599.8023386909642 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 -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 | -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 1 8.13857211e+00 1.63177237e+01 -2.75616575e+01 | 8.13857211e+00 1.63177237e+01 -2.75616575e+01 2 8.68704681e+00 -1.46000786e+01 2.96568574e+01 | 8.68704681e+00 -1.46000786e+01 2.96568574e+01 3 -1.05509233e+01 2.26110032e+01 3.49612845e+01 | -1.05509233e+01 2.26110032e+01 3.49612845e+01 4 -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 | -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 5 8.13857211e+00 1.63177237e+01 -2.75616575e+01 | 8.13857211e+00 1.63177237e+01 -2.75616575e+01 6 8.68704681e+00 -1.46000786e+01 2.96568574e+01 | 8.68704681e+00 -1.46000786e+01 2.96568574e+01 7 -1.05509233e+01 2.26110032e+01 3.49612845e+01 | -1.05509233e+01 2.26110032e+01 3.49612845e+01 8 -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 | -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 9 8.13857211e+00 1.63177237e+01 -2.75616575e+01 | 8.13857211e+00 1.63177237e+01 -2.75616575e+01 10 8.68704681e+00 -1.46000786e+01 2.96568574e+01 | 8.68704681e+00 -1.46000786e+01 2.96568574e+01 11 -1.05509233e+01 2.26110032e+01 3.49612845e+01 | -1.05509233e+01 2.26110032e+01 3.49612845e+01 12 -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 | -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 13 8.13857211e+00 1.63177237e+01 -2.75616575e+01 | 8.13857211e+00 1.63177237e+01 -2.75616575e+01 14 8.68704681e+00 -1.46000786e+01 2.96568574e+01 | 8.68704681e+00 -1.46000786e+01 2.96568574e+01 15 -1.05509233e+01 2.26110032e+01 3.49612845e+01 | -1.05509233e+01 2.26110032e+01 3.49612845e+01 16 -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 | -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 17 8.13857211e+00 1.63177237e+01 -2.75616575e+01 | 8.13857211e+00 1.63177237e+01 -2.75616575e+01 18 8.68704681e+00 -1.46000786e+01 2.96568574e+01 | 8.68704681e+00 -1.46000786e+01 2.96568574e+01 19 -1.05509233e+01 2.26110032e+01 3.49612845e+01 | -1.05509233e+01 2.26110032e+01 3.49612845e+01 20 -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 | -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 21 8.13857211e+00 1.63177237e+01 -2.75616575e+01 | 8.13857211e+00 1.63177237e+01 -2.75616575e+01 22 8.68704681e+00 -1.46000786e+01 2.96568574e+01 | 8.68704681e+00 -1.46000786e+01 2.96568574e+01 23 -1.05509233e+01 2.26110032e+01 3.49612845e+01 | -1.05509233e+01 2.26110032e+01 3.49612845e+01 24 -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 | -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 25 8.13857211e+00 1.63177237e+01 -2.75616575e+01 | 8.13857211e+00 1.63177237e+01 -2.75616575e+01 26 8.68704681e+00 -1.46000786e+01 2.96568574e+01 | 8.68704681e+00 -1.46000786e+01 2.96568574e+01 27 -1.05509233e+01 2.26110032e+01 3.49612845e+01 | -1.05509233e+01 2.26110032e+01 3.49612845e+01 28 -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 | -6.27469566e+00 -2.43286483e+01 -3.70564845e+01 29 8.13857211e+00 1.63177237e+01 -2.75616575e+01 | 8.13857211e+00 1.63177237e+01 -2.75616575e+01 30 8.68704681e+00 -1.46000786e+01 2.96568574e+01 | 8.68704681e+00 -1.46000786e+01 2.96568574e+01 31 -1.05509233e+01 2.26110032e+01 3.49612845e+01 | -1.05509233e+01 2.26110032e+01 3.49612845e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-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)) = 207.4382567957406 2^p V(r_1,...,r_N) = 207.4382567957407 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 -1.86922494e+01 -2.57330267e+01 -6.74524866e+01 | -1.86922494e+01 -2.57330267e+01 -6.74524866e+01 1 1.64118325e+01 1.97549881e+01 -5.14021955e+01 | 1.64118325e+01 1.97549881e+01 -5.14021955e+01 2 3.80942570e+01 -3.57538781e+01 6.11559111e+01 | 3.80942570e+01 -3.57538781e+01 6.11559111e+01 3 -3.58138402e+01 4.17319167e+01 5.76987710e+01 | -3.58138402e+01 4.17319167e+01 5.76987710e+01 4 -1.86922494e+01 -2.57330267e+01 -6.74524866e+01 | -1.86922494e+01 -2.57330267e+01 -6.74524866e+01 5 1.64118325e+01 1.97549881e+01 -5.14021955e+01 | 1.64118325e+01 1.97549881e+01 -5.14021955e+01 6 3.80942570e+01 -3.57538781e+01 6.11559111e+01 | 3.80942570e+01 -3.57538781e+01 6.11559111e+01 7 -3.58138402e+01 4.17319167e+01 5.76987710e+01 | -3.58138402e+01 4.17319167e+01 5.76987710e+01 8 -1.86922494e+01 -2.57330267e+01 -6.74524866e+01 | -1.86922494e+01 -2.57330267e+01 -6.74524866e+01 9 1.64118325e+01 1.97549881e+01 -5.14021955e+01 | 1.64118325e+01 1.97549881e+01 -5.14021955e+01 10 3.80942570e+01 -3.57538781e+01 6.11559111e+01 | 3.80942570e+01 -3.57538781e+01 6.11559111e+01 11 -3.58138402e+01 4.17319167e+01 5.76987710e+01 | -3.58138402e+01 4.17319167e+01 5.76987710e+01 12 -1.86922494e+01 -2.57330267e+01 -6.74524866e+01 | -1.86922494e+01 -2.57330267e+01 -6.74524866e+01 13 1.64118325e+01 1.97549881e+01 -5.14021955e+01 | 1.64118325e+01 1.97549881e+01 -5.14021955e+01 14 3.80942570e+01 -3.57538781e+01 6.11559111e+01 | 3.80942570e+01 -3.57538781e+01 6.11559111e+01 15 -3.58138402e+01 4.17319167e+01 5.76987710e+01 | -3.58138402e+01 4.17319167e+01 5.76987710e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-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)) = 202.09045094185228 2^p V(r_1,...,r_N) = 202.09045094185234 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 -2.17809099e+01 -5.84894331e+01 -3.08583800e+01 | -2.17809099e+01 -5.84894331e+01 -3.08583800e+01 1 -2.43491037e+00 4.75523458e+01 -4.18227591e+00 | -2.43491037e+00 4.75523458e+01 -4.18227591e+00 2 3.13456695e+01 -5.20039483e+01 1.84427201e+01 | 3.13456695e+01 -5.20039483e+01 1.84427201e+01 3 -7.12984925e+00 6.29410356e+01 1.65979359e+01 | -7.12984925e+00 6.29410356e+01 1.65979359e+01 4 -2.17809099e+01 -5.84894331e+01 -3.08583800e+01 | -2.17809099e+01 -5.84894331e+01 -3.08583800e+01 5 -2.43491037e+00 4.75523458e+01 -4.18227591e+00 | -2.43491037e+00 4.75523458e+01 -4.18227591e+00 6 3.13456695e+01 -5.20039483e+01 1.84427201e+01 | 3.13456695e+01 -5.20039483e+01 1.84427201e+01 7 -7.12984925e+00 6.29410356e+01 1.65979359e+01 | -7.12984925e+00 6.29410356e+01 1.65979359e+01 8 -2.17809099e+01 -5.84894331e+01 -3.08583800e+01 | -2.17809099e+01 -5.84894331e+01 -3.08583800e+01 9 -2.43491037e+00 4.75523458e+01 -4.18227591e+00 | -2.43491037e+00 4.75523458e+01 -4.18227591e+00 10 3.13456695e+01 -5.20039483e+01 1.84427201e+01 | 3.13456695e+01 -5.20039483e+01 1.84427201e+01 11 -7.12984925e+00 6.29410356e+01 1.65979359e+01 | -7.12984925e+00 6.29410356e+01 1.65979359e+01 12 -2.17809099e+01 -5.84894331e+01 -3.08583800e+01 | -2.17809099e+01 -5.84894331e+01 -3.08583800e+01 13 -2.43491037e+00 4.75523458e+01 -4.18227591e+00 | -2.43491037e+00 4.75523458e+01 -4.18227591e+00 14 3.13456695e+01 -5.20039483e+01 1.84427201e+01 | 3.13456695e+01 -5.20039483e+01 1.84427201e+01 15 -7.12984925e+00 6.29410356e+01 1.65979359e+01 | -7.12984925e+00 6.29410356e+01 1.65979359e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-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)) = 67.44838705120532 2^p V(r_1,...,r_N) = 67.44838705120534 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 -8.49630944e+00 -4.96766757e+01 -4.13415276e+01 | -8.49630944e+00 -4.96766757e+01 -4.13415276e+01 1 4.06511992e+00 4.12044373e+01 -4.75461329e+01 | 4.06511992e+00 4.12044373e+01 -4.75461329e+01 2 1.63383810e+01 -4.69135591e+01 4.70175999e+01 | 1.63383810e+01 -4.69135591e+01 4.70175999e+01 3 -1.19071914e+01 5.53857975e+01 4.18700606e+01 | -1.19071914e+01 5.53857975e+01 4.18700606e+01 4 -8.49630944e+00 -4.96766757e+01 -4.13415276e+01 | -8.49630944e+00 -4.96766757e+01 -4.13415276e+01 5 4.06511992e+00 4.12044373e+01 -4.75461329e+01 | 4.06511992e+00 4.12044373e+01 -4.75461329e+01 6 1.63383810e+01 -4.69135591e+01 4.70175999e+01 | 1.63383810e+01 -4.69135591e+01 4.70175999e+01 7 -1.19071914e+01 5.53857975e+01 4.18700606e+01 | -1.19071914e+01 5.53857975e+01 4.18700606e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-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)) = 126.60659402621425 2^p V(r_1,...,r_N) = 126.60659402621414 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 -4.36412110e+01 -3.23486823e+01 -3.32189065e+01 | -4.36412110e+01 -3.23486823e+01 -3.32189065e+01 1 4.02693427e+01 1.64885429e+01 -1.71552172e+01 | 4.02693427e+01 1.64885429e+01 -1.71552172e+01 2 4.61213364e+01 -1.79613532e+01 1.74187879e+01 | 4.61213364e+01 -1.79613532e+01 1.74187879e+01 3 -4.27494681e+01 3.38214927e+01 3.29553358e+01 | -4.27494681e+01 3.38214927e+01 3.29553358e+01 4 -4.36412110e+01 -3.23486823e+01 -3.32189065e+01 | -4.36412110e+01 -3.23486823e+01 -3.32189065e+01 5 4.02693427e+01 1.64885429e+01 -1.71552172e+01 | 4.02693427e+01 1.64885429e+01 -1.71552172e+01 6 4.61213364e+01 -1.79613532e+01 1.74187879e+01 | 4.61213364e+01 -1.79613532e+01 1.74187879e+01 7 -4.27494681e+01 3.38214927e+01 3.29553358e+01 | -4.27494681e+01 3.38214927e+01 3.29553358e+01 8 -4.36412110e+01 -3.23486823e+01 -3.32189065e+01 | -4.36412110e+01 -3.23486823e+01 -3.32189065e+01 9 4.02693427e+01 1.64885429e+01 -1.71552172e+01 | 4.02693427e+01 1.64885429e+01 -1.71552172e+01 10 4.61213364e+01 -1.79613532e+01 1.74187879e+01 | 4.61213364e+01 -1.79613532e+01 1.74187879e+01 11 -4.27494681e+01 3.38214927e+01 3.29553358e+01 | -4.27494681e+01 3.38214927e+01 3.29553358e+01 12 -4.36412110e+01 -3.23486823e+01 -3.32189065e+01 | -4.36412110e+01 -3.23486823e+01 -3.32189065e+01 13 4.02693427e+01 1.64885429e+01 -1.71552172e+01 | 4.02693427e+01 1.64885429e+01 -1.71552172e+01 14 4.61213364e+01 -1.79613532e+01 1.74187879e+01 | 4.61213364e+01 -1.79613532e+01 1.74187879e+01 15 -4.27494681e+01 3.38214927e+01 3.29553358e+01 | -4.27494681e+01 3.38214927e+01 3.29553358e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-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)) = 63.5375437902837 2^p V(r_1,...,r_N) = 63.53754379028368 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 -4.15983392e+01 -1.01422513e+01 -4.76735772e+01 | -4.15983392e+01 -1.01422513e+01 -4.76735772e+01 1 4.82389653e+01 1.53345148e+01 -4.23578507e+01 | 4.82389653e+01 1.53345148e+01 -4.23578507e+01 2 3.82417304e+01 -1.29292669e+01 5.12573385e+01 | 3.82417304e+01 -1.29292669e+01 5.12573385e+01 3 -4.48823565e+01 7.73700331e+00 3.87740894e+01 | -4.48823565e+01 7.73700331e+00 3.87740894e+01 4 -4.15983392e+01 -1.01422513e+01 -4.76735772e+01 | -4.15983392e+01 -1.01422513e+01 -4.76735772e+01 5 4.82389653e+01 1.53345148e+01 -4.23578507e+01 | 4.82389653e+01 1.53345148e+01 -4.23578507e+01 6 3.82417304e+01 -1.29292669e+01 5.12573385e+01 | 3.82417304e+01 -1.29292669e+01 5.12573385e+01 7 -4.48823565e+01 7.73700331e+00 3.87740894e+01 | -4.48823565e+01 7.73700331e+00 3.87740894e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-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)) = 37.58216970386291 2^p V(r_1,...,r_N) = 37.582169703862945 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 -3.23134542e+01 -4.60788782e+01 1.09382914e+01 | -3.23134542e+01 -4.60788782e+01 1.09382914e+01 1 3.81571011e+01 4.15557598e+01 1.09877603e+01 | 3.81571011e+01 4.15557598e+01 1.09877603e+01 2 3.69740425e+01 -2.98760584e+01 -4.34963768e+00 | 3.69740425e+01 -2.98760584e+01 -4.34963768e+00 3 -4.28176894e+01 3.43991768e+01 -1.75764141e+01 | -4.28176894e+01 3.43991768e+01 -1.75764141e+01 4 -3.23134542e+01 -4.60788782e+01 1.09382914e+01 | -3.23134542e+01 -4.60788782e+01 1.09382914e+01 5 3.81571011e+01 4.15557598e+01 1.09877603e+01 | 3.81571011e+01 4.15557598e+01 1.09877603e+01 6 3.69740425e+01 -2.98760584e+01 -4.34963768e+00 | 3.69740425e+01 -2.98760584e+01 -4.34963768e+00 7 -4.28176894e+01 3.43991768e+01 -1.75764141e+01 | -4.28176894e+01 3.43991768e+01 -1.75764141e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni W, PBC = TTT (Configuration in file "config-NiW-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)) = 612.5098449359414 2^p V(r_1,...,r_N) = 612.5098449359409 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 -2.22383991e+02 3.36016691e+01 -1.84176067e+01 | -2.22383991e+02 3.36016691e+01 -1.84176067e+01 1 1.88862078e+02 -1.15738738e+02 4.89009217e+01 | 1.88862078e+02 -1.15738738e+02 4.89009217e+01 2 1.47113463e+02 7.92971623e+01 -5.04179700e+01 | 1.47113463e+02 7.92971623e+01 -5.04179700e+01 3 -1.13591550e+02 2.83990610e+00 1.99346549e+01 | -1.13591550e+02 2.83990610e+00 1.99346549e+01 4 -2.22383991e+02 3.36016691e+01 -1.84176067e+01 | -2.22383991e+02 3.36016691e+01 -1.84176067e+01 5 1.88862078e+02 -1.15738738e+02 4.89009217e+01 | 1.88862078e+02 -1.15738738e+02 4.89009217e+01 6 1.47113463e+02 7.92971623e+01 -5.04179700e+01 | 1.47113463e+02 7.92971623e+01 -5.04179700e+01 7 -1.13591550e+02 2.83990610e+00 1.99346549e+01 | -1.13591550e+02 2.83990610e+00 1.99346549e+01 8 -2.22383991e+02 3.36016691e+01 -1.84176067e+01 | -2.22383991e+02 3.36016691e+01 -1.84176067e+01 9 1.88862078e+02 -1.15738738e+02 4.89009217e+01 | 1.88862078e+02 -1.15738738e+02 4.89009217e+01 10 1.47113463e+02 7.92971623e+01 -5.04179700e+01 | 1.47113463e+02 7.92971623e+01 -5.04179700e+01 11 -1.13591550e+02 2.83990610e+00 1.99346549e+01 | -1.13591550e+02 2.83990610e+00 1.99346549e+01 12 -2.22383991e+02 3.36016691e+01 -1.84176067e+01 | -2.22383991e+02 3.36016691e+01 -1.84176067e+01 13 1.88862078e+02 -1.15738738e+02 4.89009217e+01 | 1.88862078e+02 -1.15738738e+02 4.89009217e+01 14 1.47113463e+02 7.92971623e+01 -5.04179700e+01 | 1.47113463e+02 7.92971623e+01 -5.04179700e+01 15 -1.13591550e+02 2.83990610e+00 1.99346549e+01 | -1.13591550e+02 2.83990610e+00 1.99346549e+01 16 -2.22383991e+02 3.36016691e+01 -1.84176067e+01 | -2.22383991e+02 3.36016691e+01 -1.84176067e+01 17 1.88862078e+02 -1.15738738e+02 4.89009217e+01 | 1.88862078e+02 -1.15738738e+02 4.89009217e+01 18 1.47113463e+02 7.92971623e+01 -5.04179700e+01 | 1.47113463e+02 7.92971623e+01 -5.04179700e+01 19 -1.13591550e+02 2.83990610e+00 1.99346549e+01 | -1.13591550e+02 2.83990610e+00 1.99346549e+01 20 -2.22383991e+02 3.36016691e+01 -1.84176067e+01 | -2.22383991e+02 3.36016691e+01 -1.84176067e+01 21 1.88862078e+02 -1.15738738e+02 4.89009217e+01 | 1.88862078e+02 -1.15738738e+02 4.89009217e+01 22 1.47113463e+02 7.92971623e+01 -5.04179700e+01 | 1.47113463e+02 7.92971623e+01 -5.04179700e+01 23 -1.13591550e+02 2.83990610e+00 1.99346549e+01 | -1.13591550e+02 2.83990610e+00 1.99346549e+01 24 -2.22383991e+02 3.36016691e+01 -1.84176067e+01 | -2.22383991e+02 3.36016691e+01 -1.84176067e+01 25 1.88862078e+02 -1.15738738e+02 4.89009217e+01 | 1.88862078e+02 -1.15738738e+02 4.89009217e+01 26 1.47113463e+02 7.92971623e+01 -5.04179700e+01 | 1.47113463e+02 7.92971623e+01 -5.04179700e+01 27 -1.13591550e+02 2.83990610e+00 1.99346549e+01 | -1.13591550e+02 2.83990610e+00 1.99346549e+01 28 -2.22383991e+02 3.36016691e+01 -1.84176067e+01 | -2.22383991e+02 3.36016691e+01 -1.84176067e+01 29 1.88862078e+02 -1.15738738e+02 4.89009217e+01 | 1.88862078e+02 -1.15738738e+02 4.89009217e+01 30 1.47113463e+02 7.92971623e+01 -5.04179700e+01 | 1.47113463e+02 7.92971623e+01 -5.04179700e+01 31 -1.13591550e+02 2.83990610e+00 1.99346549e+01 | -1.13591550e+02 2.83990610e+00 1.99346549e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni W, PBC = TTF (Configuration in file "config-NiW-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)) = 106.8110920644952 2^p V(r_1,...,r_N) = 106.8110920644953 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 -6.86512821e+01 -8.28783011e+01 -4.14845017e+01 | -6.86512821e+01 -8.28783011e+01 -4.14845017e+01 1 5.00395098e+01 4.32379141e+01 -1.14394506e+01 | 5.00395098e+01 4.32379141e+01 -1.14394506e+01 2 4.16062581e+01 1.95905683e+01 1.40963064e+01 | 4.16062581e+01 1.95905683e+01 1.40963064e+01 3 -2.29944858e+01 2.00498187e+01 3.88276458e+01 | -2.29944858e+01 2.00498187e+01 3.88276458e+01 4 -6.86512821e+01 -8.28783011e+01 -4.14845017e+01 | -6.86512821e+01 -8.28783011e+01 -4.14845017e+01 5 5.00395098e+01 4.32379141e+01 -1.14394506e+01 | 5.00395098e+01 4.32379141e+01 -1.14394506e+01 6 4.16062581e+01 1.95905683e+01 1.40963064e+01 | 4.16062581e+01 1.95905683e+01 1.40963064e+01 7 -2.29944858e+01 2.00498187e+01 3.88276458e+01 | -2.29944858e+01 2.00498187e+01 3.88276458e+01 8 -6.86512821e+01 -8.28783011e+01 -4.14845017e+01 | -6.86512821e+01 -8.28783011e+01 -4.14845017e+01 9 5.00395098e+01 4.32379141e+01 -1.14394506e+01 | 5.00395098e+01 4.32379141e+01 -1.14394506e+01 10 4.16062581e+01 1.95905683e+01 1.40963064e+01 | 4.16062581e+01 1.95905683e+01 1.40963064e+01 11 -2.29944858e+01 2.00498187e+01 3.88276458e+01 | -2.29944858e+01 2.00498187e+01 3.88276458e+01 12 -6.86512821e+01 -8.28783011e+01 -4.14845017e+01 | -6.86512821e+01 -8.28783011e+01 -4.14845017e+01 13 5.00395098e+01 4.32379141e+01 -1.14394506e+01 | 5.00395098e+01 4.32379141e+01 -1.14394506e+01 14 4.16062581e+01 1.95905683e+01 1.40963064e+01 | 4.16062581e+01 1.95905683e+01 1.40963064e+01 15 -2.29944858e+01 2.00498187e+01 3.88276458e+01 | -2.29944858e+01 2.00498187e+01 3.88276458e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni W, PBC = TFT (Configuration in file "config-NiW-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)) = 131.68160585820422 2^p V(r_1,...,r_N) = 131.68160585820416 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 -3.51797094e+01 -2.67448040e+01 1.21111675e+00 | -3.51797094e+01 -2.67448040e+01 1.21111675e+00 1 3.39033327e+01 3.13900142e+01 -6.21916052e+00 | 3.39033327e+01 3.13900142e+01 -6.21916052e+00 2 8.68276017e+01 -1.10232245e+02 8.51577540e+00 | 8.68276017e+01 -1.10232245e+02 8.51577540e+00 3 -8.55512251e+01 1.05587034e+02 -3.50773162e+00 | -8.55512251e+01 1.05587034e+02 -3.50773162e+00 4 -3.51797094e+01 -2.67448040e+01 1.21111675e+00 | -3.51797094e+01 -2.67448040e+01 1.21111675e+00 5 3.39033327e+01 3.13900142e+01 -6.21916052e+00 | 3.39033327e+01 3.13900142e+01 -6.21916052e+00 6 8.68276017e+01 -1.10232245e+02 8.51577540e+00 | 8.68276017e+01 -1.10232245e+02 8.51577540e+00 7 -8.55512251e+01 1.05587034e+02 -3.50773162e+00 | -8.55512251e+01 1.05587034e+02 -3.50773162e+00 8 -3.51797094e+01 -2.67448040e+01 1.21111675e+00 | -3.51797094e+01 -2.67448040e+01 1.21111675e+00 9 3.39033327e+01 3.13900142e+01 -6.21916052e+00 | 3.39033327e+01 3.13900142e+01 -6.21916052e+00 10 8.68276017e+01 -1.10232245e+02 8.51577540e+00 | 8.68276017e+01 -1.10232245e+02 8.51577540e+00 11 -8.55512251e+01 1.05587034e+02 -3.50773162e+00 | -8.55512251e+01 1.05587034e+02 -3.50773162e+00 12 -3.51797094e+01 -2.67448040e+01 1.21111675e+00 | -3.51797094e+01 -2.67448040e+01 1.21111675e+00 13 3.39033327e+01 3.13900142e+01 -6.21916052e+00 | 3.39033327e+01 3.13900142e+01 -6.21916052e+00 14 8.68276017e+01 -1.10232245e+02 8.51577540e+00 | 8.68276017e+01 -1.10232245e+02 8.51577540e+00 15 -8.55512251e+01 1.05587034e+02 -3.50773162e+00 | -8.55512251e+01 1.05587034e+02 -3.50773162e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni W, PBC = TFF (Configuration in file "config-NiW-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)) = 12.73463182682333 2^p V(r_1,...,r_N) = 12.734631826823351 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 -2.57858619e+01 -4.73603620e+01 -5.18722638e+00 | -2.57858619e+01 -4.73603620e+01 -5.18722638e+00 1 1.97729834e+01 5.97053381e+01 -2.93328617e+01 | 1.97729834e+01 5.97053381e+01 -2.93328617e+01 2 1.48396273e+01 -2.82035219e+01 2.67008990e+01 | 1.48396273e+01 -2.82035219e+01 2.67008990e+01 3 -8.82674882e+00 1.58585458e+01 7.81918909e+00 | -8.82674882e+00 1.58585458e+01 7.81918909e+00 4 -2.57858619e+01 -4.73603620e+01 -5.18722638e+00 | -2.57858619e+01 -4.73603620e+01 -5.18722638e+00 5 1.97729834e+01 5.97053381e+01 -2.93328617e+01 | 1.97729834e+01 5.97053381e+01 -2.93328617e+01 6 1.48396273e+01 -2.82035219e+01 2.67008990e+01 | 1.48396273e+01 -2.82035219e+01 2.67008990e+01 7 -8.82674882e+00 1.58585458e+01 7.81918909e+00 | -8.82674882e+00 1.58585458e+01 7.81918909e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni W, PBC = FTT (Configuration in file "config-NiW-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)) = 121.0067045124796 2^p V(r_1,...,r_N) = 121.0067045124799 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 -2.47734482e+01 2.14423305e+01 2.46911747e+01 | -2.47734482e+01 2.14423305e+01 2.46911747e+01 1 9.97096346e+01 -4.86495858e+01 4.51919736e+01 | 9.97096346e+01 -4.86495858e+01 4.51919736e+01 2 8.31261300e+01 -1.09009119e+01 1.02141131e+01 | 8.31261300e+01 -1.09009119e+01 1.02141131e+01 3 -1.58062316e+02 3.81081671e+01 -8.00972613e+01 | -1.58062316e+02 3.81081671e+01 -8.00972613e+01 4 -2.47734482e+01 2.14423305e+01 2.46911747e+01 | -2.47734482e+01 2.14423305e+01 2.46911747e+01 5 9.97096346e+01 -4.86495858e+01 4.51919736e+01 | 9.97096346e+01 -4.86495858e+01 4.51919736e+01 6 8.31261300e+01 -1.09009119e+01 1.02141131e+01 | 8.31261300e+01 -1.09009119e+01 1.02141131e+01 7 -1.58062316e+02 3.81081671e+01 -8.00972613e+01 | -1.58062316e+02 3.81081671e+01 -8.00972613e+01 8 -2.47734482e+01 2.14423305e+01 2.46911747e+01 | -2.47734482e+01 2.14423305e+01 2.46911747e+01 9 9.97096346e+01 -4.86495858e+01 4.51919736e+01 | 9.97096346e+01 -4.86495858e+01 4.51919736e+01 10 8.31261300e+01 -1.09009119e+01 1.02141131e+01 | 8.31261300e+01 -1.09009119e+01 1.02141131e+01 11 -1.58062316e+02 3.81081671e+01 -8.00972613e+01 | -1.58062316e+02 3.81081671e+01 -8.00972613e+01 12 -2.47734482e+01 2.14423305e+01 2.46911747e+01 | -2.47734482e+01 2.14423305e+01 2.46911747e+01 13 9.97096346e+01 -4.86495858e+01 4.51919736e+01 | 9.97096346e+01 -4.86495858e+01 4.51919736e+01 14 8.31261300e+01 -1.09009119e+01 1.02141131e+01 | 8.31261300e+01 -1.09009119e+01 1.02141131e+01 15 -1.58062316e+02 3.81081671e+01 -8.00972613e+01 | -1.58062316e+02 3.81081671e+01 -8.00972613e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni W, PBC = FTF (Configuration in file "config-NiW-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)) = 45.228580703628936 2^p V(r_1,...,r_N) = 45.22858070362897 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 -5.62389330e+01 -2.57230416e+01 -8.71798486e+01 | -5.62389330e+01 -2.57230416e+01 -8.71798486e+01 1 -1.55199007e+01 2.04884653e+01 -6.39378796e+01 | -1.55199007e+01 2.04884653e+01 -6.39378796e+01 2 1.03353119e+02 2.80955400e+01 9.62605161e+01 | 1.03353119e+02 2.80955400e+01 9.62605161e+01 3 -3.15942856e+01 -2.28609637e+01 5.48572122e+01 | -3.15942856e+01 -2.28609637e+01 5.48572122e+01 4 -5.62389330e+01 -2.57230416e+01 -8.71798486e+01 | -5.62389330e+01 -2.57230416e+01 -8.71798486e+01 5 -1.55199007e+01 2.04884653e+01 -6.39378796e+01 | -1.55199007e+01 2.04884653e+01 -6.39378796e+01 6 1.03353119e+02 2.80955400e+01 9.62605161e+01 | 1.03353119e+02 2.80955400e+01 9.62605161e+01 7 -3.15942856e+01 -2.28609637e+01 5.48572122e+01 | -3.15942856e+01 -2.28609637e+01 5.48572122e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni W, PBC = FFT (Configuration in file "config-NiW-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)) = 82.46808709507411 2^p V(r_1,...,r_N) = 82.46808709507408 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 -1.63139073e+01 -9.20030850e+01 -1.08120439e+02 | -1.63139073e+01 -9.20030850e+01 -1.08120439e+02 1 3.26449899e+01 1.21102851e+02 3.80427642e+01 | 3.26449899e+01 1.21102851e+02 3.80427642e+01 2 2.02384225e+01 -1.22061873e+02 2.46979156e+01 | 2.02384225e+01 -1.22061873e+02 2.46979156e+01 3 -3.65695052e+01 9.29621070e+01 4.53797595e+01 | -3.65695052e+01 9.29621070e+01 4.53797595e+01 4 -1.63139073e+01 -9.20030850e+01 -1.08120439e+02 | -1.63139073e+01 -9.20030850e+01 -1.08120439e+02 5 3.26449899e+01 1.21102851e+02 3.80427642e+01 | 3.26449899e+01 1.21102851e+02 3.80427642e+01 6 2.02384225e+01 -1.22061873e+02 2.46979156e+01 | 2.02384225e+01 -1.22061873e+02 2.46979156e+01 7 -3.65695052e+01 9.29621070e+01 4.53797595e+01 | -3.65695052e+01 9.29621070e+01 4.53797595e+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.