Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:17:32) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZopeMishin_2003_TiAl__MO_117656786760_005 Supported species : Al Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 101.79473014042605 2^p V(r_1,...,r_N) = 101.79473014043066 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 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 | 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 1 -3.12328893e+00 9.30803411e-01 -3.29382787e+00 | -3.12328893e+00 9.30803411e-01 -3.29382787e+00 2 -1.73699152e+00 -6.25030321e-01 2.59060170e+00 | -1.73699152e+00 -6.25030321e-01 2.59060170e+00 3 2.47512230e+00 9.51298454e-01 3.37163315e+00 | 2.47512230e+00 9.51298454e-01 3.37163315e+00 4 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 | 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 5 -3.12328893e+00 9.30803411e-01 -3.29382787e+00 | -3.12328893e+00 9.30803411e-01 -3.29382787e+00 6 -1.73699152e+00 -6.25030321e-01 2.59060170e+00 | -1.73699152e+00 -6.25030321e-01 2.59060170e+00 7 2.47512230e+00 9.51298454e-01 3.37163315e+00 | 2.47512230e+00 9.51298454e-01 3.37163315e+00 8 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 | 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 9 -3.12328893e+00 9.30803411e-01 -3.29382787e+00 | -3.12328893e+00 9.30803411e-01 -3.29382787e+00 10 -1.73699152e+00 -6.25030321e-01 2.59060170e+00 | -1.73699152e+00 -6.25030321e-01 2.59060170e+00 11 2.47512230e+00 9.51298454e-01 3.37163315e+00 | 2.47512230e+00 9.51298454e-01 3.37163315e+00 12 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 | 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 13 -3.12328893e+00 9.30803411e-01 -3.29382787e+00 | -3.12328893e+00 9.30803411e-01 -3.29382787e+00 14 -1.73699152e+00 -6.25030321e-01 2.59060170e+00 | -1.73699152e+00 -6.25030321e-01 2.59060170e+00 15 2.47512230e+00 9.51298454e-01 3.37163315e+00 | 2.47512230e+00 9.51298454e-01 3.37163315e+00 16 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 | 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 17 -3.12328893e+00 9.30803411e-01 -3.29382787e+00 | -3.12328893e+00 9.30803411e-01 -3.29382787e+00 18 -1.73699152e+00 -6.25030321e-01 2.59060170e+00 | -1.73699152e+00 -6.25030321e-01 2.59060170e+00 19 2.47512230e+00 9.51298454e-01 3.37163315e+00 | 2.47512230e+00 9.51298454e-01 3.37163315e+00 20 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 | 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 21 -3.12328893e+00 9.30803411e-01 -3.29382787e+00 | -3.12328893e+00 9.30803411e-01 -3.29382787e+00 22 -1.73699152e+00 -6.25030321e-01 2.59060170e+00 | -1.73699152e+00 -6.25030321e-01 2.59060170e+00 23 2.47512230e+00 9.51298454e-01 3.37163315e+00 | 2.47512230e+00 9.51298454e-01 3.37163315e+00 24 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 | 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 25 -3.12328893e+00 9.30803411e-01 -3.29382787e+00 | -3.12328893e+00 9.30803411e-01 -3.29382787e+00 26 -1.73699152e+00 -6.25030321e-01 2.59060170e+00 | -1.73699152e+00 -6.25030321e-01 2.59060170e+00 27 2.47512230e+00 9.51298454e-01 3.37163315e+00 | 2.47512230e+00 9.51298454e-01 3.37163315e+00 28 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 | 2.38515815e+00 -1.25707154e+00 -2.66840697e+00 29 -3.12328893e+00 9.30803411e-01 -3.29382787e+00 | -3.12328893e+00 9.30803411e-01 -3.29382787e+00 30 -1.73699152e+00 -6.25030321e-01 2.59060170e+00 | -1.73699152e+00 -6.25030321e-01 2.59060170e+00 31 2.47512230e+00 9.51298454e-01 3.37163315e+00 | 2.47512230e+00 9.51298454e-01 3.37163315e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.9621898898190455 2^p V(r_1,...,r_N) = -4.962189889819083 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 3.56765447e+00 -1.12187623e+00 -7.26880381e+00 | 3.56765447e+00 -1.12187623e+00 -7.26880381e+00 1 -2.46997515e+00 1.36552894e+00 -6.23365897e+00 | -2.46997515e+00 1.36552894e+00 -6.23365897e+00 2 -2.39503337e+00 -1.49948471e+00 7.11226414e+00 | -2.39503337e+00 -1.49948471e+00 7.11226414e+00 3 1.29735406e+00 1.25583200e+00 6.39019864e+00 | 1.29735406e+00 1.25583200e+00 6.39019864e+00 4 3.56765447e+00 -1.12187623e+00 -7.26880381e+00 | 3.56765447e+00 -1.12187623e+00 -7.26880381e+00 5 -2.46997515e+00 1.36552894e+00 -6.23365897e+00 | -2.46997515e+00 1.36552894e+00 -6.23365897e+00 6 -2.39503337e+00 -1.49948471e+00 7.11226414e+00 | -2.39503337e+00 -1.49948471e+00 7.11226414e+00 7 1.29735406e+00 1.25583200e+00 6.39019864e+00 | 1.29735406e+00 1.25583200e+00 6.39019864e+00 8 3.56765447e+00 -1.12187623e+00 -7.26880381e+00 | 3.56765447e+00 -1.12187623e+00 -7.26880381e+00 9 -2.46997515e+00 1.36552894e+00 -6.23365897e+00 | -2.46997515e+00 1.36552894e+00 -6.23365897e+00 10 -2.39503337e+00 -1.49948471e+00 7.11226414e+00 | -2.39503337e+00 -1.49948471e+00 7.11226414e+00 11 1.29735406e+00 1.25583200e+00 6.39019864e+00 | 1.29735406e+00 1.25583200e+00 6.39019864e+00 12 3.56765447e+00 -1.12187623e+00 -7.26880381e+00 | 3.56765447e+00 -1.12187623e+00 -7.26880381e+00 13 -2.46997515e+00 1.36552894e+00 -6.23365897e+00 | -2.46997515e+00 1.36552894e+00 -6.23365897e+00 14 -2.39503337e+00 -1.49948471e+00 7.11226414e+00 | -2.39503337e+00 -1.49948471e+00 7.11226414e+00 15 1.29735406e+00 1.25583200e+00 6.39019864e+00 | 1.29735406e+00 1.25583200e+00 6.39019864e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.4373853407897896 2^p V(r_1,...,r_N) = -2.43738534078981 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 2.99294915e+00 -6.68080475e+00 -1.82167070e+00 | 2.99294915e+00 -6.68080475e+00 -1.82167070e+00 1 -3.15072812e+00 7.21186127e+00 -7.76808959e-01 | -3.15072812e+00 7.21186127e+00 -7.76808959e-01 2 -3.38195582e+00 -7.01695233e+00 1.31239292e+00 | -3.38195582e+00 -7.01695233e+00 1.31239292e+00 3 3.53973479e+00 6.48589580e+00 1.28608674e+00 | 3.53973479e+00 6.48589580e+00 1.28608674e+00 4 2.99294915e+00 -6.68080475e+00 -1.82167070e+00 | 2.99294915e+00 -6.68080475e+00 -1.82167070e+00 5 -3.15072812e+00 7.21186127e+00 -7.76808959e-01 | -3.15072812e+00 7.21186127e+00 -7.76808959e-01 6 -3.38195582e+00 -7.01695233e+00 1.31239292e+00 | -3.38195582e+00 -7.01695233e+00 1.31239292e+00 7 3.53973479e+00 6.48589580e+00 1.28608674e+00 | 3.53973479e+00 6.48589580e+00 1.28608674e+00 8 2.99294915e+00 -6.68080475e+00 -1.82167070e+00 | 2.99294915e+00 -6.68080475e+00 -1.82167070e+00 9 -3.15072812e+00 7.21186127e+00 -7.76808959e-01 | -3.15072812e+00 7.21186127e+00 -7.76808959e-01 10 -3.38195582e+00 -7.01695233e+00 1.31239292e+00 | -3.38195582e+00 -7.01695233e+00 1.31239292e+00 11 3.53973479e+00 6.48589580e+00 1.28608674e+00 | 3.53973479e+00 6.48589580e+00 1.28608674e+00 12 2.99294915e+00 -6.68080475e+00 -1.82167070e+00 | 2.99294915e+00 -6.68080475e+00 -1.82167070e+00 13 -3.15072812e+00 7.21186127e+00 -7.76808959e-01 | -3.15072812e+00 7.21186127e+00 -7.76808959e-01 14 -3.38195582e+00 -7.01695233e+00 1.31239292e+00 | -3.38195582e+00 -7.01695233e+00 1.31239292e+00 15 3.53973479e+00 6.48589580e+00 1.28608674e+00 | 3.53973479e+00 6.48589580e+00 1.28608674e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.149384444485758 2^p V(r_1,...,r_N) = -3.149384444485765 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 1.77532213e+00 -5.79977923e+00 -4.86123729e+00 | 1.77532213e+00 -5.79977923e+00 -4.86123729e+00 1 -2.11704087e+00 5.30161124e+00 -4.80753546e+00 | -2.11704087e+00 5.30161124e+00 -4.80753546e+00 2 -1.86060583e+00 -4.78851522e+00 5.08650221e+00 | -1.86060583e+00 -4.78851522e+00 5.08650221e+00 3 2.20232456e+00 5.28668321e+00 4.58227054e+00 | 2.20232456e+00 5.28668321e+00 4.58227054e+00 4 1.77532213e+00 -5.79977923e+00 -4.86123729e+00 | 1.77532213e+00 -5.79977923e+00 -4.86123729e+00 5 -2.11704087e+00 5.30161124e+00 -4.80753546e+00 | -2.11704087e+00 5.30161124e+00 -4.80753546e+00 6 -1.86060583e+00 -4.78851522e+00 5.08650221e+00 | -1.86060583e+00 -4.78851522e+00 5.08650221e+00 7 2.20232456e+00 5.28668321e+00 4.58227054e+00 | 2.20232456e+00 5.28668321e+00 4.58227054e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.226113636933453 2^p V(r_1,...,r_N) = -5.226113636933442 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 -5.30473445e+00 -1.82790075e-01 -8.56125083e-01 | -5.30473445e+00 -1.82790075e-01 -8.56125083e-01 1 5.35346108e+00 -2.22040180e+00 9.90905272e-01 | 5.35346108e+00 -2.22040180e+00 9.90905272e-01 2 6.47399207e+00 2.44736766e+00 -1.82978399e+00 | 6.47399207e+00 2.44736766e+00 -1.82978399e+00 3 -6.52271870e+00 -4.41757875e-02 1.69500380e+00 | -6.52271870e+00 -4.41757875e-02 1.69500380e+00 4 -5.30473445e+00 -1.82790075e-01 -8.56125083e-01 | -5.30473445e+00 -1.82790075e-01 -8.56125083e-01 5 5.35346108e+00 -2.22040180e+00 9.90905272e-01 | 5.35346108e+00 -2.22040180e+00 9.90905272e-01 6 6.47399207e+00 2.44736766e+00 -1.82978399e+00 | 6.47399207e+00 2.44736766e+00 -1.82978399e+00 7 -6.52271870e+00 -4.41757875e-02 1.69500380e+00 | -6.52271870e+00 -4.41757875e-02 1.69500380e+00 8 -5.30473445e+00 -1.82790075e-01 -8.56125083e-01 | -5.30473445e+00 -1.82790075e-01 -8.56125083e-01 9 5.35346108e+00 -2.22040180e+00 9.90905272e-01 | 5.35346108e+00 -2.22040180e+00 9.90905272e-01 10 6.47399207e+00 2.44736766e+00 -1.82978399e+00 | 6.47399207e+00 2.44736766e+00 -1.82978399e+00 11 -6.52271870e+00 -4.41757875e-02 1.69500380e+00 | -6.52271870e+00 -4.41757875e-02 1.69500380e+00 12 -5.30473445e+00 -1.82790075e-01 -8.56125083e-01 | -5.30473445e+00 -1.82790075e-01 -8.56125083e-01 13 5.35346108e+00 -2.22040180e+00 9.90905272e-01 | 5.35346108e+00 -2.22040180e+00 9.90905272e-01 14 6.47399207e+00 2.44736766e+00 -1.82978399e+00 | 6.47399207e+00 2.44736766e+00 -1.82978399e+00 15 -6.52271870e+00 -4.41757875e-02 1.69500380e+00 | -6.52271870e+00 -4.41757875e-02 1.69500380e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.8399455138933156 2^p V(r_1,...,r_N) = 2.839945513893314 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 -6.62936819e+00 -1.24708009e+00 -5.27756636e+00 | -6.62936819e+00 -1.24708009e+00 -5.27756636e+00 1 5.55523914e+00 1.63259958e+00 -7.41733686e+00 | 5.55523914e+00 1.63259958e+00 -7.41733686e+00 2 7.05114604e+00 -1.88845534e+00 5.22063122e+00 | 7.05114604e+00 -1.88845534e+00 5.22063122e+00 3 -5.97701698e+00 1.50293584e+00 7.47427199e+00 | -5.97701698e+00 1.50293584e+00 7.47427199e+00 4 -6.62936819e+00 -1.24708009e+00 -5.27756636e+00 | -6.62936819e+00 -1.24708009e+00 -5.27756636e+00 5 5.55523914e+00 1.63259958e+00 -7.41733686e+00 | 5.55523914e+00 1.63259958e+00 -7.41733686e+00 6 7.05114604e+00 -1.88845534e+00 5.22063122e+00 | 7.05114604e+00 -1.88845534e+00 5.22063122e+00 7 -5.97701698e+00 1.50293584e+00 7.47427199e+00 | -5.97701698e+00 1.50293584e+00 7.47427199e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.187262929730186 2^p V(r_1,...,r_N) = -7.187262929730198 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 -4.40466821e+00 -4.10040257e+00 3.90350740e-01 | -4.40466821e+00 -4.10040257e+00 3.90350740e-01 1 4.46035379e+00 4.52105522e+00 -1.33140364e+00 | 4.46035379e+00 4.52105522e+00 -1.33140364e+00 2 3.95810215e+00 -4.57392317e+00 6.52880628e-01 | 3.95810215e+00 -4.57392317e+00 6.52880628e-01 3 -4.01378773e+00 4.15327052e+00 2.88172276e-01 | -4.01378773e+00 4.15327052e+00 2.88172276e-01 4 -4.40466821e+00 -4.10040257e+00 3.90350740e-01 | -4.40466821e+00 -4.10040257e+00 3.90350740e-01 5 4.46035379e+00 4.52105522e+00 -1.33140364e+00 | 4.46035379e+00 4.52105522e+00 -1.33140364e+00 6 3.95810215e+00 -4.57392317e+00 6.52880628e-01 | 3.95810215e+00 -4.57392317e+00 6.52880628e-01 7 -4.01378773e+00 4.15327052e+00 2.88172276e-01 | -4.01378773e+00 4.15327052e+00 2.88172276e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 298.0325389881033 2^p V(r_1,...,r_N) = 298.03253898810567 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 -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 | -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 1 -7.82655682e+00 6.05753002e+00 -2.59696761e+00 | -7.82655682e+00 6.05753002e+00 -2.59696761e+00 2 -7.66403542e+00 7.14397886e+00 -2.34769910e+00 | -7.66403542e+00 7.14397886e+00 -2.34769910e+00 3 1.78848110e+01 2.14590040e+00 7.11863983e+00 | 1.78848110e+01 2.14590040e+00 7.11863983e+00 4 -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 | -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 5 -7.82655682e+00 6.05753002e+00 -2.59696761e+00 | -7.82655682e+00 6.05753002e+00 -2.59696761e+00 6 -7.66403542e+00 7.14397886e+00 -2.34769910e+00 | -7.66403542e+00 7.14397886e+00 -2.34769910e+00 7 1.78848110e+01 2.14590040e+00 7.11863983e+00 | 1.78848110e+01 2.14590040e+00 7.11863983e+00 8 -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 | -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 9 -7.82655682e+00 6.05753002e+00 -2.59696761e+00 | -7.82655682e+00 6.05753002e+00 -2.59696761e+00 10 -7.66403542e+00 7.14397886e+00 -2.34769910e+00 | -7.66403542e+00 7.14397886e+00 -2.34769910e+00 11 1.78848110e+01 2.14590040e+00 7.11863983e+00 | 1.78848110e+01 2.14590040e+00 7.11863983e+00 12 -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 | -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 13 -7.82655682e+00 6.05753002e+00 -2.59696761e+00 | -7.82655682e+00 6.05753002e+00 -2.59696761e+00 14 -7.66403542e+00 7.14397886e+00 -2.34769910e+00 | -7.66403542e+00 7.14397886e+00 -2.34769910e+00 15 1.78848110e+01 2.14590040e+00 7.11863983e+00 | 1.78848110e+01 2.14590040e+00 7.11863983e+00 16 -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 | -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 17 -7.82655682e+00 6.05753002e+00 -2.59696761e+00 | -7.82655682e+00 6.05753002e+00 -2.59696761e+00 18 -7.66403542e+00 7.14397886e+00 -2.34769910e+00 | -7.66403542e+00 7.14397886e+00 -2.34769910e+00 19 1.78848110e+01 2.14590040e+00 7.11863983e+00 | 1.78848110e+01 2.14590040e+00 7.11863983e+00 20 -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 | -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 21 -7.82655682e+00 6.05753002e+00 -2.59696761e+00 | -7.82655682e+00 6.05753002e+00 -2.59696761e+00 22 -7.66403542e+00 7.14397886e+00 -2.34769910e+00 | -7.66403542e+00 7.14397886e+00 -2.34769910e+00 23 1.78848110e+01 2.14590040e+00 7.11863983e+00 | 1.78848110e+01 2.14590040e+00 7.11863983e+00 24 -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 | -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 25 -7.82655682e+00 6.05753002e+00 -2.59696761e+00 | -7.82655682e+00 6.05753002e+00 -2.59696761e+00 26 -7.66403542e+00 7.14397886e+00 -2.34769910e+00 | -7.66403542e+00 7.14397886e+00 -2.34769910e+00 27 1.78848110e+01 2.14590040e+00 7.11863983e+00 | 1.78848110e+01 2.14590040e+00 7.11863983e+00 28 -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 | -2.39421876e+00 -1.53474093e+01 -2.17397312e+00 29 -7.82655682e+00 6.05753002e+00 -2.59696761e+00 | -7.82655682e+00 6.05753002e+00 -2.59696761e+00 30 -7.66403542e+00 7.14397886e+00 -2.34769910e+00 | -7.66403542e+00 7.14397886e+00 -2.34769910e+00 31 1.78848110e+01 2.14590040e+00 7.11863983e+00 | 1.78848110e+01 2.14590040e+00 7.11863983e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 116.7046897956902 2^p V(r_1,...,r_N) = 116.70468979569016 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 -2.14264455e+01 3.91262250e+01 -5.07702197e+01 | -2.14264455e+01 3.91262250e+01 -5.07702197e+01 1 2.04232772e+01 -1.83660916e+01 -2.62217090e+01 | 2.04232772e+01 -1.83660916e+01 -2.62217090e+01 2 2.53965357e+01 2.08887025e+01 3.00106404e+01 | 2.53965357e+01 2.08887025e+01 3.00106404e+01 3 -2.43933675e+01 -4.16488360e+01 4.69812882e+01 | -2.43933675e+01 -4.16488360e+01 4.69812882e+01 4 -2.14264455e+01 3.91262250e+01 -5.07702197e+01 | -2.14264455e+01 3.91262250e+01 -5.07702197e+01 5 2.04232772e+01 -1.83660916e+01 -2.62217090e+01 | 2.04232772e+01 -1.83660916e+01 -2.62217090e+01 6 2.53965357e+01 2.08887025e+01 3.00106404e+01 | 2.53965357e+01 2.08887025e+01 3.00106404e+01 7 -2.43933675e+01 -4.16488360e+01 4.69812882e+01 | -2.43933675e+01 -4.16488360e+01 4.69812882e+01 8 -2.14264455e+01 3.91262250e+01 -5.07702197e+01 | -2.14264455e+01 3.91262250e+01 -5.07702197e+01 9 2.04232772e+01 -1.83660916e+01 -2.62217090e+01 | 2.04232772e+01 -1.83660916e+01 -2.62217090e+01 10 2.53965357e+01 2.08887025e+01 3.00106404e+01 | 2.53965357e+01 2.08887025e+01 3.00106404e+01 11 -2.43933675e+01 -4.16488360e+01 4.69812882e+01 | -2.43933675e+01 -4.16488360e+01 4.69812882e+01 12 -2.14264455e+01 3.91262250e+01 -5.07702197e+01 | -2.14264455e+01 3.91262250e+01 -5.07702197e+01 13 2.04232772e+01 -1.83660916e+01 -2.62217090e+01 | 2.04232772e+01 -1.83660916e+01 -2.62217090e+01 14 2.53965357e+01 2.08887025e+01 3.00106404e+01 | 2.53965357e+01 2.08887025e+01 3.00106404e+01 15 -2.43933675e+01 -4.16488360e+01 4.69812882e+01 | -2.43933675e+01 -4.16488360e+01 4.69812882e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 86.7134628198318 2^p V(r_1,...,r_N) = 86.71346281983165 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 -1.73098514e+01 -2.21496511e+01 -1.43521035e+01 | -1.73098514e+01 -2.21496511e+01 -1.43521035e+01 1 -7.32396803e-01 3.41401099e+01 -3.05344960e+01 | -7.32396803e-01 3.41401099e+01 -3.05344960e+01 2 1.55488684e+01 -3.61274119e+01 2.84642295e+01 | 1.55488684e+01 -3.61274119e+01 2.84642295e+01 3 2.49337978e+00 2.41369530e+01 1.64223700e+01 | 2.49337978e+00 2.41369530e+01 1.64223700e+01 4 -1.73098514e+01 -2.21496511e+01 -1.43521035e+01 | -1.73098514e+01 -2.21496511e+01 -1.43521035e+01 5 -7.32396803e-01 3.41401099e+01 -3.05344960e+01 | -7.32396803e-01 3.41401099e+01 -3.05344960e+01 6 1.55488684e+01 -3.61274119e+01 2.84642295e+01 | 1.55488684e+01 -3.61274119e+01 2.84642295e+01 7 2.49337978e+00 2.41369530e+01 1.64223700e+01 | 2.49337978e+00 2.41369530e+01 1.64223700e+01 8 -1.73098514e+01 -2.21496511e+01 -1.43521035e+01 | -1.73098514e+01 -2.21496511e+01 -1.43521035e+01 9 -7.32396803e-01 3.41401099e+01 -3.05344960e+01 | -7.32396803e-01 3.41401099e+01 -3.05344960e+01 10 1.55488684e+01 -3.61274119e+01 2.84642295e+01 | 1.55488684e+01 -3.61274119e+01 2.84642295e+01 11 2.49337978e+00 2.41369530e+01 1.64223700e+01 | 2.49337978e+00 2.41369530e+01 1.64223700e+01 12 -1.73098514e+01 -2.21496511e+01 -1.43521035e+01 | -1.73098514e+01 -2.21496511e+01 -1.43521035e+01 13 -7.32396803e-01 3.41401099e+01 -3.05344960e+01 | -7.32396803e-01 3.41401099e+01 -3.05344960e+01 14 1.55488684e+01 -3.61274119e+01 2.84642295e+01 | 1.55488684e+01 -3.61274119e+01 2.84642295e+01 15 2.49337978e+00 2.41369530e+01 1.64223700e+01 | 2.49337978e+00 2.41369530e+01 1.64223700e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 17.334767124540043 2^p V(r_1,...,r_N) = 17.334767124540043 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 -2.13791902e+00 -1.86743950e+01 -2.13037709e+01 | -2.13791902e+00 -1.86743950e+01 -2.13037709e+01 1 -1.41121445e+00 1.11212196e+01 -1.12274288e+01 | -1.41121445e+00 1.11212196e+01 -1.12274288e+01 2 -1.32997417e+01 -2.46412107e+01 1.68707850e+01 | -1.32997417e+01 -2.46412107e+01 1.68707850e+01 3 1.68488751e+01 3.21943861e+01 1.56604148e+01 | 1.68488751e+01 3.21943861e+01 1.56604148e+01 4 -2.13791902e+00 -1.86743950e+01 -2.13037709e+01 | -2.13791902e+00 -1.86743950e+01 -2.13037709e+01 5 -1.41121445e+00 1.11212196e+01 -1.12274288e+01 | -1.41121445e+00 1.11212196e+01 -1.12274288e+01 6 -1.32997417e+01 -2.46412107e+01 1.68707850e+01 | -1.32997417e+01 -2.46412107e+01 1.68707850e+01 7 1.68488751e+01 3.21943861e+01 1.56604148e+01 | 1.68488751e+01 3.21943861e+01 1.56604148e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 183.0612962238548 2^p V(r_1,...,r_N) = 183.06129622385518 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 -4.93323179e+01 -8.04210498e+00 3.62170738e+01 | -4.93323179e+01 -8.04210498e+00 3.62170738e+01 1 3.50375769e+01 2.17543131e+01 7.43293103e-01 | 3.50375769e+01 2.17543131e+01 7.43293103e-01 2 5.31934696e+01 -1.75763145e+01 -2.57523501e+01 | 5.31934696e+01 -1.75763145e+01 -2.57523501e+01 3 -3.88987286e+01 3.86410634e+00 -1.12080168e+01 | -3.88987286e+01 3.86410634e+00 -1.12080168e+01 4 -4.93323179e+01 -8.04210498e+00 3.62170738e+01 | -4.93323179e+01 -8.04210498e+00 3.62170738e+01 5 3.50375769e+01 2.17543131e+01 7.43293103e-01 | 3.50375769e+01 2.17543131e+01 7.43293103e-01 6 5.31934696e+01 -1.75763145e+01 -2.57523501e+01 | 5.31934696e+01 -1.75763145e+01 -2.57523501e+01 7 -3.88987286e+01 3.86410634e+00 -1.12080168e+01 | -3.88987286e+01 3.86410634e+00 -1.12080168e+01 8 -4.93323179e+01 -8.04210498e+00 3.62170738e+01 | -4.93323179e+01 -8.04210498e+00 3.62170738e+01 9 3.50375769e+01 2.17543131e+01 7.43293103e-01 | 3.50375769e+01 2.17543131e+01 7.43293103e-01 10 5.31934696e+01 -1.75763145e+01 -2.57523501e+01 | 5.31934696e+01 -1.75763145e+01 -2.57523501e+01 11 -3.88987286e+01 3.86410634e+00 -1.12080168e+01 | -3.88987286e+01 3.86410634e+00 -1.12080168e+01 12 -4.93323179e+01 -8.04210498e+00 3.62170738e+01 | -4.93323179e+01 -8.04210498e+00 3.62170738e+01 13 3.50375769e+01 2.17543131e+01 7.43293103e-01 | 3.50375769e+01 2.17543131e+01 7.43293103e-01 14 5.31934696e+01 -1.75763145e+01 -2.57523501e+01 | 5.31934696e+01 -1.75763145e+01 -2.57523501e+01 15 -3.88987286e+01 3.86410634e+00 -1.12080168e+01 | -3.88987286e+01 3.86410634e+00 -1.12080168e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 38.40642294805854 2^p V(r_1,...,r_N) = 38.40642294805855 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 -3.95404086e+01 6.52785473e+00 -2.74554739e+01 | -3.95404086e+01 6.52785473e+00 -2.74554739e+01 1 1.80956664e+01 -1.40475678e+01 -2.95754182e+01 | 1.80956664e+01 -1.40475678e+01 -2.95754182e+01 2 3.90183492e+01 1.48595568e+01 3.47616592e+01 | 3.90183492e+01 1.48595568e+01 3.47616592e+01 3 -1.75736070e+01 -7.33984376e+00 2.22692329e+01 | -1.75736070e+01 -7.33984376e+00 2.22692329e+01 4 -3.95404086e+01 6.52785473e+00 -2.74554739e+01 | -3.95404086e+01 6.52785473e+00 -2.74554739e+01 5 1.80956664e+01 -1.40475678e+01 -2.95754182e+01 | 1.80956664e+01 -1.40475678e+01 -2.95754182e+01 6 3.90183492e+01 1.48595568e+01 3.47616592e+01 | 3.90183492e+01 1.48595568e+01 3.47616592e+01 7 -1.75736070e+01 -7.33984376e+00 2.22692329e+01 | -1.75736070e+01 -7.33984376e+00 2.22692329e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 35.041276477909705 2^p V(r_1,...,r_N) = 35.04127647790971 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 -2.87894717e+01 -3.68185200e+01 -7.22442037e+00 | -2.87894717e+01 -3.68185200e+01 -7.22442037e+00 1 2.67397238e+01 3.62052239e+01 -1.15860695e+01 | 2.67397238e+01 3.62052239e+01 -1.15860695e+01 2 1.86966213e+01 -2.25761381e+01 1.58352769e+01 | 1.86966213e+01 -2.25761381e+01 1.58352769e+01 3 -1.66468734e+01 2.31894342e+01 2.97521291e+00 | -1.66468734e+01 2.31894342e+01 2.97521291e+00 4 -2.87894717e+01 -3.68185200e+01 -7.22442037e+00 | -2.87894717e+01 -3.68185200e+01 -7.22442037e+00 5 2.67397238e+01 3.62052239e+01 -1.15860695e+01 | 2.67397238e+01 3.62052239e+01 -1.15860695e+01 6 1.86966213e+01 -2.25761381e+01 1.58352769e+01 | 1.86966213e+01 -2.25761381e+01 1.58352769e+01 7 -1.66468734e+01 2.31894342e+01 2.97521291e+00 | -1.66468734e+01 2.31894342e+01 2.97521291e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = TTT (Configuration in file "config-AlTi-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)) = 1201.1752898502698 2^p V(r_1,...,r_N) = 1201.1752898502666 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 -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 | -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 1 2.32263190e+02 9.90051286e+01 -1.20153171e+02 | 2.32263190e+02 9.90051286e+01 -1.20153171e+02 2 1.39533253e+02 2.18555347e+01 1.10451692e+02 | 1.39533253e+02 2.18555347e+01 1.10451692e+02 3 -1.49360993e+02 -4.30827989e+01 1.07948820e+02 | -1.49360993e+02 -4.30827989e+01 1.07948820e+02 4 -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 | -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 5 2.32263190e+02 9.90051286e+01 -1.20153171e+02 | 2.32263190e+02 9.90051286e+01 -1.20153171e+02 6 1.39533253e+02 2.18555347e+01 1.10451692e+02 | 1.39533253e+02 2.18555347e+01 1.10451692e+02 7 -1.49360993e+02 -4.30827989e+01 1.07948820e+02 | -1.49360993e+02 -4.30827989e+01 1.07948820e+02 8 -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 | -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 9 2.32263190e+02 9.90051286e+01 -1.20153171e+02 | 2.32263190e+02 9.90051286e+01 -1.20153171e+02 10 1.39533253e+02 2.18555347e+01 1.10451692e+02 | 1.39533253e+02 2.18555347e+01 1.10451692e+02 11 -1.49360993e+02 -4.30827989e+01 1.07948820e+02 | -1.49360993e+02 -4.30827989e+01 1.07948820e+02 12 -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 | -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 13 2.32263190e+02 9.90051286e+01 -1.20153171e+02 | 2.32263190e+02 9.90051286e+01 -1.20153171e+02 14 1.39533253e+02 2.18555347e+01 1.10451692e+02 | 1.39533253e+02 2.18555347e+01 1.10451692e+02 15 -1.49360993e+02 -4.30827989e+01 1.07948820e+02 | -1.49360993e+02 -4.30827989e+01 1.07948820e+02 16 -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 | -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 17 2.32263190e+02 9.90051286e+01 -1.20153171e+02 | 2.32263190e+02 9.90051286e+01 -1.20153171e+02 18 1.39533253e+02 2.18555347e+01 1.10451692e+02 | 1.39533253e+02 2.18555347e+01 1.10451692e+02 19 -1.49360993e+02 -4.30827989e+01 1.07948820e+02 | -1.49360993e+02 -4.30827989e+01 1.07948820e+02 20 -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 | -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 21 2.32263190e+02 9.90051286e+01 -1.20153171e+02 | 2.32263190e+02 9.90051286e+01 -1.20153171e+02 22 1.39533253e+02 2.18555347e+01 1.10451692e+02 | 1.39533253e+02 2.18555347e+01 1.10451692e+02 23 -1.49360993e+02 -4.30827989e+01 1.07948820e+02 | -1.49360993e+02 -4.30827989e+01 1.07948820e+02 24 -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 | -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 25 2.32263190e+02 9.90051286e+01 -1.20153171e+02 | 2.32263190e+02 9.90051286e+01 -1.20153171e+02 26 1.39533253e+02 2.18555347e+01 1.10451692e+02 | 1.39533253e+02 2.18555347e+01 1.10451692e+02 27 -1.49360993e+02 -4.30827989e+01 1.07948820e+02 | -1.49360993e+02 -4.30827989e+01 1.07948820e+02 28 -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 | -2.22435450e+02 -7.77778645e+01 -9.82473419e+01 29 2.32263190e+02 9.90051286e+01 -1.20153171e+02 | 2.32263190e+02 9.90051286e+01 -1.20153171e+02 30 1.39533253e+02 2.18555347e+01 1.10451692e+02 | 1.39533253e+02 2.18555347e+01 1.10451692e+02 31 -1.49360993e+02 -4.30827989e+01 1.07948820e+02 | -1.49360993e+02 -4.30827989e+01 1.07948820e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = TTF (Configuration in file "config-AlTi-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)) = 442.2499871427558 2^p V(r_1,...,r_N) = 442.24998714275495 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 6.43861882e+01 -6.10525270e+00 -6.79269687e+01 | 6.43861882e+01 -6.10525270e+00 -6.79269687e+01 1 -1.13809348e+02 3.72467245e+01 -1.49828456e+02 | -1.13809348e+02 3.72467245e+01 -1.49828456e+02 2 -1.79115471e+02 5.01443309e+01 1.13908896e+02 | -1.79115471e+02 5.01443309e+01 1.13908896e+02 3 2.28538631e+02 -8.12858027e+01 1.03846528e+02 | 2.28538631e+02 -8.12858027e+01 1.03846528e+02 4 6.43861882e+01 -6.10525270e+00 -6.79269687e+01 | 6.43861882e+01 -6.10525270e+00 -6.79269687e+01 5 -1.13809348e+02 3.72467245e+01 -1.49828456e+02 | -1.13809348e+02 3.72467245e+01 -1.49828456e+02 6 -1.79115471e+02 5.01443309e+01 1.13908896e+02 | -1.79115471e+02 5.01443309e+01 1.13908896e+02 7 2.28538631e+02 -8.12858027e+01 1.03846528e+02 | 2.28538631e+02 -8.12858027e+01 1.03846528e+02 8 6.43861882e+01 -6.10525270e+00 -6.79269687e+01 | 6.43861882e+01 -6.10525270e+00 -6.79269687e+01 9 -1.13809348e+02 3.72467245e+01 -1.49828456e+02 | -1.13809348e+02 3.72467245e+01 -1.49828456e+02 10 -1.79115471e+02 5.01443309e+01 1.13908896e+02 | -1.79115471e+02 5.01443309e+01 1.13908896e+02 11 2.28538631e+02 -8.12858027e+01 1.03846528e+02 | 2.28538631e+02 -8.12858027e+01 1.03846528e+02 12 6.43861882e+01 -6.10525270e+00 -6.79269687e+01 | 6.43861882e+01 -6.10525270e+00 -6.79269687e+01 13 -1.13809348e+02 3.72467245e+01 -1.49828456e+02 | -1.13809348e+02 3.72467245e+01 -1.49828456e+02 14 -1.79115471e+02 5.01443309e+01 1.13908896e+02 | -1.79115471e+02 5.01443309e+01 1.13908896e+02 15 2.28538631e+02 -8.12858027e+01 1.03846528e+02 | 2.28538631e+02 -8.12858027e+01 1.03846528e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = TFT (Configuration in file "config-AlTi-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)) = 254.21267130992916 2^p V(r_1,...,r_N) = 254.21267130993007 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 -1.09404030e+02 -4.92790712e+01 1.17039866e+02 | -1.09404030e+02 -4.92790712e+01 1.17039866e+02 1 5.87038864e+01 3.10394407e+01 4.78307559e+01 | 5.87038864e+01 3.10394407e+01 4.78307559e+01 2 1.07586705e+02 -2.37932819e+01 -9.70312781e+01 | 1.07586705e+02 -2.37932819e+01 -9.70312781e+01 3 -5.68865618e+01 4.20329123e+01 -6.78393435e+01 | -5.68865618e+01 4.20329123e+01 -6.78393435e+01 4 -1.09404030e+02 -4.92790712e+01 1.17039866e+02 | -1.09404030e+02 -4.92790712e+01 1.17039866e+02 5 5.87038864e+01 3.10394407e+01 4.78307559e+01 | 5.87038864e+01 3.10394407e+01 4.78307559e+01 6 1.07586705e+02 -2.37932819e+01 -9.70312781e+01 | 1.07586705e+02 -2.37932819e+01 -9.70312781e+01 7 -5.68865618e+01 4.20329123e+01 -6.78393435e+01 | -5.68865618e+01 4.20329123e+01 -6.78393435e+01 8 -1.09404030e+02 -4.92790712e+01 1.17039866e+02 | -1.09404030e+02 -4.92790712e+01 1.17039866e+02 9 5.87038864e+01 3.10394407e+01 4.78307559e+01 | 5.87038864e+01 3.10394407e+01 4.78307559e+01 10 1.07586705e+02 -2.37932819e+01 -9.70312781e+01 | 1.07586705e+02 -2.37932819e+01 -9.70312781e+01 11 -5.68865618e+01 4.20329123e+01 -6.78393435e+01 | -5.68865618e+01 4.20329123e+01 -6.78393435e+01 12 -1.09404030e+02 -4.92790712e+01 1.17039866e+02 | -1.09404030e+02 -4.92790712e+01 1.17039866e+02 13 5.87038864e+01 3.10394407e+01 4.78307559e+01 | 5.87038864e+01 3.10394407e+01 4.78307559e+01 14 1.07586705e+02 -2.37932819e+01 -9.70312781e+01 | 1.07586705e+02 -2.37932819e+01 -9.70312781e+01 15 -5.68865618e+01 4.20329123e+01 -6.78393435e+01 | -5.68865618e+01 4.20329123e+01 -6.78393435e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = TFF (Configuration in file "config-AlTi-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)) = 180.36939380804412 2^p V(r_1,...,r_N) = 180.36939380804418 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 3.84946930e+01 -9.91338885e+01 -5.65600277e+01 | 3.84946930e+01 -9.91338885e+01 -5.65600277e+01 1 -5.44893635e+01 1.43293451e+02 -7.67066216e+01 | -5.44893635e+01 1.43293451e+02 -7.67066216e+01 2 7.40796124e+01 -1.87217826e+02 6.32993036e+01 | 7.40796124e+01 -1.87217826e+02 6.32993036e+01 3 -5.80849419e+01 1.43058263e+02 6.99673456e+01 | -5.80849419e+01 1.43058263e+02 6.99673456e+01 4 3.84946930e+01 -9.91338885e+01 -5.65600277e+01 | 3.84946930e+01 -9.91338885e+01 -5.65600277e+01 5 -5.44893635e+01 1.43293451e+02 -7.67066216e+01 | -5.44893635e+01 1.43293451e+02 -7.67066216e+01 6 7.40796124e+01 -1.87217826e+02 6.32993036e+01 | 7.40796124e+01 -1.87217826e+02 6.32993036e+01 7 -5.80849419e+01 1.43058263e+02 6.99673456e+01 | -5.80849419e+01 1.43058263e+02 6.99673456e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = FTT (Configuration in file "config-AlTi-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)) = 1156.4745499629153 2^p V(r_1,...,r_N) = 1156.474549962918 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 -6.01242647e+02 -6.23311863e+01 -7.00783413e+02 | -6.01242647e+02 -6.23311863e+01 -7.00783413e+02 1 2.18741719e+02 1.68390351e+02 -3.06497098e+02 | 2.18741719e+02 1.68390351e+02 -3.06497098e+02 2 5.77010508e+02 -1.85808931e+02 7.74772623e+02 | 5.77010508e+02 -1.85808931e+02 7.74772623e+02 3 -1.94509580e+02 7.97497656e+01 2.32507888e+02 | -1.94509580e+02 7.97497656e+01 2.32507888e+02 4 -6.01242647e+02 -6.23311863e+01 -7.00783413e+02 | -6.01242647e+02 -6.23311863e+01 -7.00783413e+02 5 2.18741719e+02 1.68390351e+02 -3.06497098e+02 | 2.18741719e+02 1.68390351e+02 -3.06497098e+02 6 5.77010508e+02 -1.85808931e+02 7.74772623e+02 | 5.77010508e+02 -1.85808931e+02 7.74772623e+02 7 -1.94509580e+02 7.97497656e+01 2.32507888e+02 | -1.94509580e+02 7.97497656e+01 2.32507888e+02 8 -6.01242647e+02 -6.23311863e+01 -7.00783413e+02 | -6.01242647e+02 -6.23311863e+01 -7.00783413e+02 9 2.18741719e+02 1.68390351e+02 -3.06497098e+02 | 2.18741719e+02 1.68390351e+02 -3.06497098e+02 10 5.77010508e+02 -1.85808931e+02 7.74772623e+02 | 5.77010508e+02 -1.85808931e+02 7.74772623e+02 11 -1.94509580e+02 7.97497656e+01 2.32507888e+02 | -1.94509580e+02 7.97497656e+01 2.32507888e+02 12 -6.01242647e+02 -6.23311863e+01 -7.00783413e+02 | -6.01242647e+02 -6.23311863e+01 -7.00783413e+02 13 2.18741719e+02 1.68390351e+02 -3.06497098e+02 | 2.18741719e+02 1.68390351e+02 -3.06497098e+02 14 5.77010508e+02 -1.85808931e+02 7.74772623e+02 | 5.77010508e+02 -1.85808931e+02 7.74772623e+02 15 -1.94509580e+02 7.97497656e+01 2.32507888e+02 | -1.94509580e+02 7.97497656e+01 2.32507888e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = FTF (Configuration in file "config-AlTi-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)) = 192.6060973745787 2^p V(r_1,...,r_N) = 192.60609737457864 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.44744844e+01 -1.09410463e+02 -1.09602973e+02 | -7.44744844e+01 -1.09410463e+02 -1.09602973e+02 1 5.91534929e+01 4.03129513e+01 -3.42045763e+01 | 5.91534929e+01 4.03129513e+01 -3.42045763e+01 2 1.82337335e+02 -1.74249100e+02 9.53614446e+01 | 1.82337335e+02 -1.74249100e+02 9.53614446e+01 3 -1.67016344e+02 2.43346611e+02 4.84461047e+01 | -1.67016344e+02 2.43346611e+02 4.84461047e+01 4 -7.44744844e+01 -1.09410463e+02 -1.09602973e+02 | -7.44744844e+01 -1.09410463e+02 -1.09602973e+02 5 5.91534929e+01 4.03129513e+01 -3.42045763e+01 | 5.91534929e+01 4.03129513e+01 -3.42045763e+01 6 1.82337335e+02 -1.74249100e+02 9.53614446e+01 | 1.82337335e+02 -1.74249100e+02 9.53614446e+01 7 -1.67016344e+02 2.43346611e+02 4.84461047e+01 | -1.67016344e+02 2.43346611e+02 4.84461047e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = FFT (Configuration in file "config-AlTi-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)) = 83.64134429562372 2^p V(r_1,...,r_N) = 83.64134429562368 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.77248471e+01 -3.80407553e+01 -4.12648540e+01 | -9.77248471e+01 -3.80407553e+01 -4.12648540e+01 1 6.48709709e+01 3.67116892e+01 -1.91733575e+01 | 6.48709709e+01 3.67116892e+01 -1.91733575e+01 2 1.00359027e+02 -5.13319005e+01 4.90651153e+01 | 1.00359027e+02 -5.13319005e+01 4.90651153e+01 3 -6.75051512e+01 5.26609666e+01 1.13730963e+01 | -6.75051512e+01 5.26609666e+01 1.13730963e+01 4 -9.77248471e+01 -3.80407553e+01 -4.12648540e+01 | -9.77248471e+01 -3.80407553e+01 -4.12648540e+01 5 6.48709709e+01 3.67116892e+01 -1.91733575e+01 | 6.48709709e+01 3.67116892e+01 -1.91733575e+01 6 1.00359027e+02 -5.13319005e+01 4.90651153e+01 | 1.00359027e+02 -5.13319005e+01 4.90651153e+01 7 -6.75051512e+01 5.26609666e+01 1.13730963e+01 | -6.75051512e+01 5.26609666e+01 1.13730963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:17:45) ===