!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Wagner_2007_SiC__MO_430846853065_002 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -163.22271242877352 2^p V(r_1,...,r_N) = -163.22271242877343 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 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 | 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 1 -1.91705104e+01 1.38279041e+01 -4.57985061e+00 | -1.91705104e+01 1.38279041e+01 -4.57985061e+00 2 -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 | -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 3 4.37095274e+00 2.83389960e+00 1.26124769e+01 | 4.37095274e+00 2.83389960e+00 1.26124769e+01 4 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 | 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 5 -1.91705104e+01 1.38279041e+01 -4.57985061e+00 | -1.91705104e+01 1.38279041e+01 -4.57985061e+00 6 -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 | -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 7 4.37095274e+00 2.83389960e+00 1.26124769e+01 | 4.37095274e+00 2.83389960e+00 1.26124769e+01 8 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 | 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 9 -1.91705104e+01 1.38279041e+01 -4.57985061e+00 | -1.91705104e+01 1.38279041e+01 -4.57985061e+00 10 -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 | -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 11 4.37095274e+00 2.83389960e+00 1.26124769e+01 | 4.37095274e+00 2.83389960e+00 1.26124769e+01 12 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 | 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 13 -1.91705104e+01 1.38279041e+01 -4.57985061e+00 | -1.91705104e+01 1.38279041e+01 -4.57985061e+00 14 -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 | -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 15 4.37095274e+00 2.83389960e+00 1.26124769e+01 | 4.37095274e+00 2.83389960e+00 1.26124769e+01 16 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 | 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 17 -1.91705104e+01 1.38279041e+01 -4.57985061e+00 | -1.91705104e+01 1.38279041e+01 -4.57985061e+00 18 -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 | -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 19 4.37095274e+00 2.83389960e+00 1.26124769e+01 | 4.37095274e+00 2.83389960e+00 1.26124769e+01 20 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 | 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 21 -1.91705104e+01 1.38279041e+01 -4.57985061e+00 | -1.91705104e+01 1.38279041e+01 -4.57985061e+00 22 -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 | -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 23 4.37095274e+00 2.83389960e+00 1.26124769e+01 | 4.37095274e+00 2.83389960e+00 1.26124769e+01 24 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 | 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 25 -1.91705104e+01 1.38279041e+01 -4.57985061e+00 | -1.91705104e+01 1.38279041e+01 -4.57985061e+00 26 -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 | -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 27 4.37095274e+00 2.83389960e+00 1.26124769e+01 | 4.37095274e+00 2.83389960e+00 1.26124769e+01 28 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 | 1.48543966e+01 -1.40010000e+01 -2.01744888e+00 29 -1.91705104e+01 1.38279041e+01 -4.57985061e+00 | -1.91705104e+01 1.38279041e+01 -4.57985061e+00 30 -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 | -5.48390041e-02 -2.66080372e+00 -6.01517738e+00 31 4.37095274e+00 2.83389960e+00 1.26124769e+01 | 4.37095274e+00 2.83389960e+00 1.26124769e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -65.26059999091888 2^p V(r_1,...,r_N) = -65.26059999091888 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 -4.11127290e+00 7.01427764e+00 -1.45000975e+01 | -4.11127290e+00 7.01427764e+00 -1.45000975e+01 1 -1.91632161e+01 -5.02351480e+00 -1.89857712e+01 | -1.91632161e+01 -5.02351480e+00 -1.89857712e+01 2 -4.37408598e+00 4.65378423e+00 6.08280608e+00 | -4.37408598e+00 4.65378423e+00 6.08280608e+00 3 2.76485750e+01 -6.64454707e+00 2.74030626e+01 | 2.76485750e+01 -6.64454707e+00 2.74030626e+01 4 -4.11127290e+00 7.01427764e+00 -1.45000975e+01 | -4.11127290e+00 7.01427764e+00 -1.45000975e+01 5 -1.91632161e+01 -5.02351480e+00 -1.89857712e+01 | -1.91632161e+01 -5.02351480e+00 -1.89857712e+01 6 -4.37408598e+00 4.65378423e+00 6.08280608e+00 | -4.37408598e+00 4.65378423e+00 6.08280608e+00 7 2.76485750e+01 -6.64454707e+00 2.74030626e+01 | 2.76485750e+01 -6.64454707e+00 2.74030626e+01 8 -4.11127290e+00 7.01427764e+00 -1.45000975e+01 | -4.11127290e+00 7.01427764e+00 -1.45000975e+01 9 -1.91632161e+01 -5.02351480e+00 -1.89857712e+01 | -1.91632161e+01 -5.02351480e+00 -1.89857712e+01 10 -4.37408598e+00 4.65378423e+00 6.08280608e+00 | -4.37408598e+00 4.65378423e+00 6.08280608e+00 11 2.76485750e+01 -6.64454707e+00 2.74030626e+01 | 2.76485750e+01 -6.64454707e+00 2.74030626e+01 12 -4.11127290e+00 7.01427764e+00 -1.45000975e+01 | -4.11127290e+00 7.01427764e+00 -1.45000975e+01 13 -1.91632161e+01 -5.02351480e+00 -1.89857712e+01 | -1.91632161e+01 -5.02351480e+00 -1.89857712e+01 14 -4.37408598e+00 4.65378423e+00 6.08280608e+00 | -4.37408598e+00 4.65378423e+00 6.08280608e+00 15 2.76485750e+01 -6.64454707e+00 2.74030626e+01 | 2.76485750e+01 -6.64454707e+00 2.74030626e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -15.594365303537797 2^p V(r_1,...,r_N) = -15.594365303537845 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 -3.32995181e+01 -5.55597096e+01 1.04678889e+01 | -3.32995181e+01 -5.55597096e+01 1.04678889e+01 1 3.84803232e+01 7.06268597e+01 5.23894018e+01 | 3.84803232e+01 7.06268597e+01 5.23894018e+01 2 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 | 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 3 -5.14971443e+01 4.73154436e+01 -4.21304892e+01 | -5.14971443e+01 4.73154436e+01 -4.21304892e+01 4 -3.32995181e+01 -5.55597096e+01 1.04678889e+01 | -3.32995181e+01 -5.55597096e+01 1.04678889e+01 5 3.84803232e+01 7.06268597e+01 5.23894018e+01 | 3.84803232e+01 7.06268597e+01 5.23894018e+01 6 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 | 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 7 -5.14971443e+01 4.73154436e+01 -4.21304892e+01 | -5.14971443e+01 4.73154436e+01 -4.21304892e+01 8 -3.32995181e+01 -5.55597096e+01 1.04678889e+01 | -3.32995181e+01 -5.55597096e+01 1.04678889e+01 9 3.84803232e+01 7.06268597e+01 5.23894018e+01 | 3.84803232e+01 7.06268597e+01 5.23894018e+01 10 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 | 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 11 -5.14971443e+01 4.73154436e+01 -4.21304892e+01 | -5.14971443e+01 4.73154436e+01 -4.21304892e+01 12 -3.32995181e+01 -5.55597096e+01 1.04678889e+01 | -3.32995181e+01 -5.55597096e+01 1.04678889e+01 13 3.84803232e+01 7.06268597e+01 5.23894018e+01 | 3.84803232e+01 7.06268597e+01 5.23894018e+01 14 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 | 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 15 -5.14971443e+01 4.73154436e+01 -4.21304892e+01 | -5.14971443e+01 4.73154436e+01 -4.21304892e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -20.9058241050699 2^p V(r_1,...,r_N) = -20.905824105069907 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 -3.92751005e+01 -3.57475222e+01 -9.33269546e+00 | -3.92751005e+01 -3.57475222e+01 -9.33269546e+00 1 3.80053915e+01 3.34564080e+01 2.91125302e+00 | 3.80053915e+01 3.34564080e+01 2.91125302e+00 2 1.25616515e+01 -2.47788298e+01 6.37532168e+00 | 1.25616515e+01 -2.47788298e+01 6.37532168e+00 3 -1.12919425e+01 2.70699440e+01 4.61207663e-02 | -1.12919425e+01 2.70699440e+01 4.61207663e-02 4 -3.92751005e+01 -3.57475222e+01 -9.33269546e+00 | -3.92751005e+01 -3.57475222e+01 -9.33269546e+00 5 3.80053915e+01 3.34564080e+01 2.91125302e+00 | 3.80053915e+01 3.34564080e+01 2.91125302e+00 6 1.25616515e+01 -2.47788298e+01 6.37532168e+00 | 1.25616515e+01 -2.47788298e+01 6.37532168e+00 7 -1.12919425e+01 2.70699440e+01 4.61207663e-02 | -1.12919425e+01 2.70699440e+01 4.61207663e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = 30.956954175018872 2^p V(r_1,...,r_N) = 30.956954175018534 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 5.08961118e+01 1.63616297e+01 -5.52031547e+01 | 5.08961118e+01 1.63616297e+01 -5.52031547e+01 1 6.61641329e+01 -1.59138373e+02 1.94615339e+02 | 6.61641329e+01 -1.59138373e+02 1.94615339e+02 2 -1.88602244e+00 1.95930345e+02 -2.23722618e+02 | -1.88602244e+00 1.95930345e+02 -2.23722618e+02 3 -1.15174222e+02 -5.31536016e+01 8.43104334e+01 | -1.15174222e+02 -5.31536016e+01 8.43104334e+01 4 5.08961118e+01 1.63616297e+01 -5.52031547e+01 | 5.08961118e+01 1.63616297e+01 -5.52031547e+01 5 6.61641329e+01 -1.59138373e+02 1.94615339e+02 | 6.61641329e+01 -1.59138373e+02 1.94615339e+02 6 -1.88602244e+00 1.95930345e+02 -2.23722618e+02 | -1.88602244e+00 1.95930345e+02 -2.23722618e+02 7 -1.15174222e+02 -5.31536016e+01 8.43104334e+01 | -1.15174222e+02 -5.31536016e+01 8.43104334e+01 8 5.08961118e+01 1.63616297e+01 -5.52031547e+01 | 5.08961118e+01 1.63616297e+01 -5.52031547e+01 9 6.61641329e+01 -1.59138373e+02 1.94615339e+02 | 6.61641329e+01 -1.59138373e+02 1.94615339e+02 10 -1.88602244e+00 1.95930345e+02 -2.23722618e+02 | -1.88602244e+00 1.95930345e+02 -2.23722618e+02 11 -1.15174222e+02 -5.31536016e+01 8.43104334e+01 | -1.15174222e+02 -5.31536016e+01 8.43104334e+01 12 5.08961118e+01 1.63616297e+01 -5.52031547e+01 | 5.08961118e+01 1.63616297e+01 -5.52031547e+01 13 6.61641329e+01 -1.59138373e+02 1.94615339e+02 | 6.61641329e+01 -1.59138373e+02 1.94615339e+02 14 -1.88602244e+00 1.95930345e+02 -2.23722618e+02 | -1.88602244e+00 1.95930345e+02 -2.23722618e+02 15 -1.15174222e+02 -5.31536016e+01 8.43104334e+01 | -1.15174222e+02 -5.31536016e+01 8.43104334e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 105.9752909984811 2^p V(r_1,...,r_N) = 105.97529099848124 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 -1.11545289e+02 -6.35480030e+01 -1.08613433e+02 | -1.11545289e+02 -6.35480030e+01 -1.08613433e+02 1 1.47684885e+02 -4.86675521e+00 -3.56677780e+02 | 1.47684885e+02 -4.86675521e+00 -3.56677780e+02 2 -3.86747362e+01 -2.62472663e+02 2.48040826e+02 | -3.86747362e+01 -2.62472663e+02 2.48040826e+02 3 2.53514096e+00 3.30887421e+02 2.17250386e+02 | 2.53514096e+00 3.30887421e+02 2.17250386e+02 4 -1.11545289e+02 -6.35480030e+01 -1.08613433e+02 | -1.11545289e+02 -6.35480030e+01 -1.08613433e+02 5 1.47684885e+02 -4.86675521e+00 -3.56677780e+02 | 1.47684885e+02 -4.86675521e+00 -3.56677780e+02 6 -3.86747362e+01 -2.62472663e+02 2.48040826e+02 | -3.86747362e+01 -2.62472663e+02 2.48040826e+02 7 2.53514096e+00 3.30887421e+02 2.17250386e+02 | 2.53514096e+00 3.30887421e+02 2.17250386e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 133.93867959187082 2^p V(r_1,...,r_N) = 133.93867959187094 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 -3.55760996e+01 -1.89955943e+02 3.01724738e+02 | -3.55760996e+01 -1.89955943e+02 3.01724738e+02 1 1.08980827e+02 1.32257927e+02 6.97488496e+01 | 1.08980827e+02 1.32257927e+02 6.97488496e+01 2 7.79134638e+01 -2.03143197e+02 -3.18688239e+02 | 7.79134638e+01 -2.03143197e+02 -3.18688239e+02 3 -1.51318192e+02 2.60841214e+02 -5.27853484e+01 | -1.51318192e+02 2.60841214e+02 -5.27853484e+01 4 -3.55760996e+01 -1.89955943e+02 3.01724738e+02 | -3.55760996e+01 -1.89955943e+02 3.01724738e+02 5 1.08980827e+02 1.32257927e+02 6.97488496e+01 | 1.08980827e+02 1.32257927e+02 6.97488496e+01 6 7.79134638e+01 -2.03143197e+02 -3.18688239e+02 | 7.79134638e+01 -2.03143197e+02 -3.18688239e+02 7 -1.51318192e+02 2.60841214e+02 -5.27853484e+01 | -1.51318192e+02 2.60841214e+02 -5.27853484e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 513.4204503684674 2^p V(r_1,...,r_N) = 513.4204503684665 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 -3.84335149e+01 2.69932542e+01 7.06446937e+01 | -3.84335149e+01 2.69932542e+01 7.06446937e+01 1 -5.25901288e+00 3.60216846e+01 7.31783334e+01 | -5.25901288e+00 3.60216846e+01 7.31783334e+01 2 4.19364870e+01 5.42130174e+00 -7.12551203e+01 | 4.19364870e+01 5.42130174e+00 -7.12551203e+01 3 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 | 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 4 -3.84335149e+01 2.69932542e+01 7.06446937e+01 | -3.84335149e+01 2.69932542e+01 7.06446937e+01 5 -5.25901288e+00 3.60216846e+01 7.31783334e+01 | -5.25901288e+00 3.60216846e+01 7.31783334e+01 6 4.19364870e+01 5.42130174e+00 -7.12551203e+01 | 4.19364870e+01 5.42130174e+00 -7.12551203e+01 7 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 | 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 8 -3.84335149e+01 2.69932542e+01 7.06446937e+01 | -3.84335149e+01 2.69932542e+01 7.06446937e+01 9 -5.25901288e+00 3.60216846e+01 7.31783334e+01 | -5.25901288e+00 3.60216846e+01 7.31783334e+01 10 4.19364870e+01 5.42130174e+00 -7.12551203e+01 | 4.19364870e+01 5.42130174e+00 -7.12551203e+01 11 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 | 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 12 -3.84335149e+01 2.69932542e+01 7.06446937e+01 | -3.84335149e+01 2.69932542e+01 7.06446937e+01 13 -5.25901288e+00 3.60216846e+01 7.31783334e+01 | -5.25901288e+00 3.60216846e+01 7.31783334e+01 14 4.19364870e+01 5.42130174e+00 -7.12551203e+01 | 4.19364870e+01 5.42130174e+00 -7.12551203e+01 15 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 | 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 16 -3.84335149e+01 2.69932542e+01 7.06446937e+01 | -3.84335149e+01 2.69932542e+01 7.06446937e+01 17 -5.25901288e+00 3.60216846e+01 7.31783334e+01 | -5.25901288e+00 3.60216846e+01 7.31783334e+01 18 4.19364870e+01 5.42130174e+00 -7.12551203e+01 | 4.19364870e+01 5.42130174e+00 -7.12551203e+01 19 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 | 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 20 -3.84335149e+01 2.69932542e+01 7.06446937e+01 | -3.84335149e+01 2.69932542e+01 7.06446937e+01 21 -5.25901288e+00 3.60216846e+01 7.31783334e+01 | -5.25901288e+00 3.60216846e+01 7.31783334e+01 22 4.19364870e+01 5.42130174e+00 -7.12551203e+01 | 4.19364870e+01 5.42130174e+00 -7.12551203e+01 23 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 | 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 24 -3.84335149e+01 2.69932542e+01 7.06446937e+01 | -3.84335149e+01 2.69932542e+01 7.06446937e+01 25 -5.25901288e+00 3.60216846e+01 7.31783334e+01 | -5.25901288e+00 3.60216846e+01 7.31783334e+01 26 4.19364870e+01 5.42130174e+00 -7.12551203e+01 | 4.19364870e+01 5.42130174e+00 -7.12551203e+01 27 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 | 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 28 -3.84335149e+01 2.69932542e+01 7.06446937e+01 | -3.84335149e+01 2.69932542e+01 7.06446937e+01 29 -5.25901288e+00 3.60216846e+01 7.31783334e+01 | -5.25901288e+00 3.60216846e+01 7.31783334e+01 30 4.19364870e+01 5.42130174e+00 -7.12551203e+01 | 4.19364870e+01 5.42130174e+00 -7.12551203e+01 31 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 | 1.75604079e+00 -6.84362405e+01 -7.25679068e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 632.0681941737678 2^p V(r_1,...,r_N) = 632.0681941737677 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 -4.97328852e+01 -8.09017360e+01 -6.65706789e+01 | -4.97328852e+01 -8.09017360e+01 -6.65706789e+01 1 1.43608446e+02 6.30036220e+01 -1.82929590e+02 | 1.43608446e+02 6.30036220e+01 -1.82929590e+02 2 -1.73678151e+02 3.52777701e+01 2.24785249e+01 | -1.73678151e+02 3.52777701e+01 2.24785249e+01 3 7.98025903e+01 -1.73796561e+01 2.27021744e+02 | 7.98025903e+01 -1.73796561e+01 2.27021744e+02 4 -4.97328852e+01 -8.09017360e+01 -6.65706789e+01 | -4.97328852e+01 -8.09017360e+01 -6.65706789e+01 5 1.43608446e+02 6.30036220e+01 -1.82929590e+02 | 1.43608446e+02 6.30036220e+01 -1.82929590e+02 6 -1.73678151e+02 3.52777701e+01 2.24785249e+01 | -1.73678151e+02 3.52777701e+01 2.24785249e+01 7 7.98025903e+01 -1.73796561e+01 2.27021744e+02 | 7.98025903e+01 -1.73796561e+01 2.27021744e+02 8 -4.97328852e+01 -8.09017360e+01 -6.65706789e+01 | -4.97328852e+01 -8.09017360e+01 -6.65706789e+01 9 1.43608446e+02 6.30036220e+01 -1.82929590e+02 | 1.43608446e+02 6.30036220e+01 -1.82929590e+02 10 -1.73678151e+02 3.52777701e+01 2.24785249e+01 | -1.73678151e+02 3.52777701e+01 2.24785249e+01 11 7.98025903e+01 -1.73796561e+01 2.27021744e+02 | 7.98025903e+01 -1.73796561e+01 2.27021744e+02 12 -4.97328852e+01 -8.09017360e+01 -6.65706789e+01 | -4.97328852e+01 -8.09017360e+01 -6.65706789e+01 13 1.43608446e+02 6.30036220e+01 -1.82929590e+02 | 1.43608446e+02 6.30036220e+01 -1.82929590e+02 14 -1.73678151e+02 3.52777701e+01 2.24785249e+01 | -1.73678151e+02 3.52777701e+01 2.24785249e+01 15 7.98025903e+01 -1.73796561e+01 2.27021744e+02 | 7.98025903e+01 -1.73796561e+01 2.27021744e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 206.04271150558714 2^p V(r_1,...,r_N) = 206.04271150558682 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 4.29403555e+01 -1.15956511e+02 -1.95777670e+01 | 4.29403555e+01 -1.15956511e+02 -1.95777670e+01 1 8.48980605e+00 4.67367296e+01 -8.17052112e+01 | 8.48980605e+00 4.67367296e+01 -8.17052112e+01 2 -2.12756174e+01 -1.98990575e+01 3.88420418e+01 | -2.12756174e+01 -1.98990575e+01 3.88420418e+01 3 -3.01545442e+01 8.91188389e+01 6.24409364e+01 | -3.01545442e+01 8.91188389e+01 6.24409364e+01 4 4.29403555e+01 -1.15956511e+02 -1.95777670e+01 | 4.29403555e+01 -1.15956511e+02 -1.95777670e+01 5 8.48980605e+00 4.67367296e+01 -8.17052112e+01 | 8.48980605e+00 4.67367296e+01 -8.17052112e+01 6 -2.12756174e+01 -1.98990575e+01 3.88420418e+01 | -2.12756174e+01 -1.98990575e+01 3.88420418e+01 7 -3.01545442e+01 8.91188389e+01 6.24409364e+01 | -3.01545442e+01 8.91188389e+01 6.24409364e+01 8 4.29403555e+01 -1.15956511e+02 -1.95777670e+01 | 4.29403555e+01 -1.15956511e+02 -1.95777670e+01 9 8.48980605e+00 4.67367296e+01 -8.17052112e+01 | 8.48980605e+00 4.67367296e+01 -8.17052112e+01 10 -2.12756174e+01 -1.98990575e+01 3.88420418e+01 | -2.12756174e+01 -1.98990575e+01 3.88420418e+01 11 -3.01545442e+01 8.91188389e+01 6.24409364e+01 | -3.01545442e+01 8.91188389e+01 6.24409364e+01 12 4.29403555e+01 -1.15956511e+02 -1.95777670e+01 | 4.29403555e+01 -1.15956511e+02 -1.95777670e+01 13 8.48980605e+00 4.67367296e+01 -8.17052112e+01 | 8.48980605e+00 4.67367296e+01 -8.17052112e+01 14 -2.12756174e+01 -1.98990575e+01 3.88420418e+01 | -2.12756174e+01 -1.98990575e+01 3.88420418e+01 15 -3.01545442e+01 8.91188389e+01 6.24409364e+01 | -3.01545442e+01 8.91188389e+01 6.24409364e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 160.3426503160507 2^p V(r_1,...,r_N) = 160.3426503160506 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 -4.95099161e+01 -9.75270533e+01 -1.06986567e+02 | -4.95099161e+01 -9.75270533e+01 -1.06986567e+02 1 8.44749831e+01 5.94679786e+01 -1.29069596e+02 | 8.44749831e+01 5.94679786e+01 -1.29069596e+02 2 1.50907084e+02 -5.09972814e+01 6.45752742e+01 | 1.50907084e+02 -5.09972814e+01 6.45752742e+01 3 -1.85872151e+02 8.90563560e+01 1.71480889e+02 | -1.85872151e+02 8.90563560e+01 1.71480889e+02 4 -4.95099161e+01 -9.75270533e+01 -1.06986567e+02 | -4.95099161e+01 -9.75270533e+01 -1.06986567e+02 5 8.44749831e+01 5.94679786e+01 -1.29069596e+02 | 8.44749831e+01 5.94679786e+01 -1.29069596e+02 6 1.50907084e+02 -5.09972814e+01 6.45752742e+01 | 1.50907084e+02 -5.09972814e+01 6.45752742e+01 7 -1.85872151e+02 8.90563560e+01 1.71480889e+02 | -1.85872151e+02 8.90563560e+01 1.71480889e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 365.0644155137593 2^p V(r_1,...,r_N) = 365.0644155137589 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 -2.25725864e+02 -7.35025787e+01 -7.46879753e+01 | -2.25725864e+02 -7.35025787e+01 -7.46879753e+01 1 9.71436310e+01 9.55433158e+01 5.00169535e+01 | 9.71436310e+01 9.55433158e+01 5.00169535e+01 2 1.02216056e+02 -6.17489414e+01 9.57697530e+01 | 1.02216056e+02 -6.17489414e+01 9.57697530e+01 3 2.63661768e+01 3.97082043e+01 -7.10987312e+01 | 2.63661768e+01 3.97082043e+01 -7.10987312e+01 4 -2.25725864e+02 -7.35025787e+01 -7.46879753e+01 | -2.25725864e+02 -7.35025787e+01 -7.46879753e+01 5 9.71436310e+01 9.55433158e+01 5.00169535e+01 | 9.71436310e+01 9.55433158e+01 5.00169535e+01 6 1.02216056e+02 -6.17489414e+01 9.57697530e+01 | 1.02216056e+02 -6.17489414e+01 9.57697530e+01 7 2.63661768e+01 3.97082043e+01 -7.10987312e+01 | 2.63661768e+01 3.97082043e+01 -7.10987312e+01 8 -2.25725864e+02 -7.35025787e+01 -7.46879753e+01 | -2.25725864e+02 -7.35025787e+01 -7.46879753e+01 9 9.71436310e+01 9.55433158e+01 5.00169535e+01 | 9.71436310e+01 9.55433158e+01 5.00169535e+01 10 1.02216056e+02 -6.17489414e+01 9.57697530e+01 | 1.02216056e+02 -6.17489414e+01 9.57697530e+01 11 2.63661768e+01 3.97082043e+01 -7.10987312e+01 | 2.63661768e+01 3.97082043e+01 -7.10987312e+01 12 -2.25725864e+02 -7.35025787e+01 -7.46879753e+01 | -2.25725864e+02 -7.35025787e+01 -7.46879753e+01 13 9.71436310e+01 9.55433158e+01 5.00169535e+01 | 9.71436310e+01 9.55433158e+01 5.00169535e+01 14 1.02216056e+02 -6.17489414e+01 9.57697530e+01 | 1.02216056e+02 -6.17489414e+01 9.57697530e+01 15 2.63661768e+01 3.97082043e+01 -7.10987312e+01 | 2.63661768e+01 3.97082043e+01 -7.10987312e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 251.62727031049874 2^p V(r_1,...,r_N) = 251.62727031049883 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 -1.32176834e+02 1.02272169e+02 -7.58813251e+01 | -1.32176834e+02 1.02272169e+02 -7.58813251e+01 1 1.32717278e+02 3.76782654e+01 -5.24634237e+01 | 1.32717278e+02 3.76782654e+01 -5.24634237e+01 2 1.24322048e+02 -5.00844633e+01 6.68215427e+01 | 1.24322048e+02 -5.00844633e+01 6.68215427e+01 3 -1.24862491e+02 -8.98659714e+01 6.15232061e+01 | -1.24862491e+02 -8.98659714e+01 6.15232061e+01 4 -1.32176834e+02 1.02272169e+02 -7.58813251e+01 | -1.32176834e+02 1.02272169e+02 -7.58813251e+01 5 1.32717278e+02 3.76782654e+01 -5.24634237e+01 | 1.32717278e+02 3.76782654e+01 -5.24634237e+01 6 1.24322048e+02 -5.00844633e+01 6.68215427e+01 | 1.24322048e+02 -5.00844633e+01 6.68215427e+01 7 -1.24862491e+02 -8.98659714e+01 6.15232061e+01 | -1.24862491e+02 -8.98659714e+01 6.15232061e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 442.1172584249464 2^p V(r_1,...,r_N) = 442.11725842494724 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 -5.87562713e+02 1.42224529e+02 -7.15804786e+02 | -5.87562713e+02 1.42224529e+02 -7.15804786e+02 1 1.06991270e+03 4.63276057e+02 8.20370812e+02 | 1.06991270e+03 4.63276057e+02 8.20370812e+02 2 5.93277636e+01 -7.57444766e+01 -1.81958001e+02 | 5.93277636e+01 -7.57444766e+01 -1.81958001e+02 3 -5.41677754e+02 -5.29756109e+02 7.73919741e+01 | -5.41677754e+02 -5.29756109e+02 7.73919741e+01 4 -5.87562713e+02 1.42224529e+02 -7.15804786e+02 | -5.87562713e+02 1.42224529e+02 -7.15804786e+02 5 1.06991270e+03 4.63276057e+02 8.20370812e+02 | 1.06991270e+03 4.63276057e+02 8.20370812e+02 6 5.93277636e+01 -7.57444766e+01 -1.81958001e+02 | 5.93277636e+01 -7.57444766e+01 -1.81958001e+02 7 -5.41677754e+02 -5.29756109e+02 7.73919741e+01 | -5.41677754e+02 -5.29756109e+02 7.73919741e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = 481.46993991632996 2^p V(r_1,...,r_N) = 481.4699399163301 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 5.81215456e+01 3.60842952e+01 -1.44561104e+02 | 5.81215456e+01 3.60842952e+01 -1.44561104e+02 1 -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 | -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 2 3.67339973e+02 8.88078999e+01 4.62425582e+01 | 3.67339973e+02 8.88078999e+01 4.62425582e+01 3 -4.11771305e+02 -8.53557603e+01 1.01661370e+02 | -4.11771305e+02 -8.53557603e+01 1.01661370e+02 4 5.81215456e+01 3.60842952e+01 -1.44561104e+02 | 5.81215456e+01 3.60842952e+01 -1.44561104e+02 5 -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 | -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 6 3.67339973e+02 8.88078999e+01 4.62425582e+01 | 3.67339973e+02 8.88078999e+01 4.62425582e+01 7 -4.11771305e+02 -8.53557603e+01 1.01661370e+02 | -4.11771305e+02 -8.53557603e+01 1.01661370e+02 8 5.81215456e+01 3.60842952e+01 -1.44561104e+02 | 5.81215456e+01 3.60842952e+01 -1.44561104e+02 9 -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 | -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 10 3.67339973e+02 8.88078999e+01 4.62425582e+01 | 3.67339973e+02 8.88078999e+01 4.62425582e+01 11 -4.11771305e+02 -8.53557603e+01 1.01661370e+02 | -4.11771305e+02 -8.53557603e+01 1.01661370e+02 12 5.81215456e+01 3.60842952e+01 -1.44561104e+02 | 5.81215456e+01 3.60842952e+01 -1.44561104e+02 13 -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 | -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 14 3.67339973e+02 8.88078999e+01 4.62425582e+01 | 3.67339973e+02 8.88078999e+01 4.62425582e+01 15 -4.11771305e+02 -8.53557603e+01 1.01661370e+02 | -4.11771305e+02 -8.53557603e+01 1.01661370e+02 16 5.81215456e+01 3.60842952e+01 -1.44561104e+02 | 5.81215456e+01 3.60842952e+01 -1.44561104e+02 17 -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 | -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 18 3.67339973e+02 8.88078999e+01 4.62425582e+01 | 3.67339973e+02 8.88078999e+01 4.62425582e+01 19 -4.11771305e+02 -8.53557603e+01 1.01661370e+02 | -4.11771305e+02 -8.53557603e+01 1.01661370e+02 20 5.81215456e+01 3.60842952e+01 -1.44561104e+02 | 5.81215456e+01 3.60842952e+01 -1.44561104e+02 21 -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 | -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 22 3.67339973e+02 8.88078999e+01 4.62425582e+01 | 3.67339973e+02 8.88078999e+01 4.62425582e+01 23 -4.11771305e+02 -8.53557603e+01 1.01661370e+02 | -4.11771305e+02 -8.53557603e+01 1.01661370e+02 24 5.81215456e+01 3.60842952e+01 -1.44561104e+02 | 5.81215456e+01 3.60842952e+01 -1.44561104e+02 25 -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 | -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 26 3.67339973e+02 8.88078999e+01 4.62425582e+01 | 3.67339973e+02 8.88078999e+01 4.62425582e+01 27 -4.11771305e+02 -8.53557603e+01 1.01661370e+02 | -4.11771305e+02 -8.53557603e+01 1.01661370e+02 28 5.81215456e+01 3.60842952e+01 -1.44561104e+02 | 5.81215456e+01 3.60842952e+01 -1.44561104e+02 29 -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 | -1.36902137e+01 -3.95364348e+01 -3.34282456e+00 30 3.67339973e+02 8.88078999e+01 4.62425582e+01 | 3.67339973e+02 8.88078999e+01 4.62425582e+01 31 -4.11771305e+02 -8.53557603e+01 1.01661370e+02 | -4.11771305e+02 -8.53557603e+01 1.01661370e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = 613.8686788986316 2^p V(r_1,...,r_N) = 613.8686788986316 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 5.88630830e+01 1.28202581e+02 4.61970790e+01 | 5.88630830e+01 1.28202581e+02 4.61970790e+01 1 2.77424793e+01 -6.24243403e+02 -3.36211499e+02 | 2.77424793e+01 -6.24243403e+02 -3.36211499e+02 2 8.79611437e+00 5.26697394e+02 2.71249775e+02 | 8.79611437e+00 5.26697394e+02 2.71249775e+02 3 -9.54016766e+01 -3.06565724e+01 1.87646450e+01 | -9.54016766e+01 -3.06565724e+01 1.87646450e+01 4 5.88630830e+01 1.28202581e+02 4.61970790e+01 | 5.88630830e+01 1.28202581e+02 4.61970790e+01 5 2.77424793e+01 -6.24243403e+02 -3.36211499e+02 | 2.77424793e+01 -6.24243403e+02 -3.36211499e+02 6 8.79611437e+00 5.26697394e+02 2.71249775e+02 | 8.79611437e+00 5.26697394e+02 2.71249775e+02 7 -9.54016766e+01 -3.06565724e+01 1.87646450e+01 | -9.54016766e+01 -3.06565724e+01 1.87646450e+01 8 5.88630830e+01 1.28202581e+02 4.61970790e+01 | 5.88630830e+01 1.28202581e+02 4.61970790e+01 9 2.77424793e+01 -6.24243403e+02 -3.36211499e+02 | 2.77424793e+01 -6.24243403e+02 -3.36211499e+02 10 8.79611437e+00 5.26697394e+02 2.71249775e+02 | 8.79611437e+00 5.26697394e+02 2.71249775e+02 11 -9.54016766e+01 -3.06565724e+01 1.87646450e+01 | -9.54016766e+01 -3.06565724e+01 1.87646450e+01 12 5.88630830e+01 1.28202581e+02 4.61970790e+01 | 5.88630830e+01 1.28202581e+02 4.61970790e+01 13 2.77424793e+01 -6.24243403e+02 -3.36211499e+02 | 2.77424793e+01 -6.24243403e+02 -3.36211499e+02 14 8.79611437e+00 5.26697394e+02 2.71249775e+02 | 8.79611437e+00 5.26697394e+02 2.71249775e+02 15 -9.54016766e+01 -3.06565724e+01 1.87646450e+01 | -9.54016766e+01 -3.06565724e+01 1.87646450e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = 299.4119768934621 2^p V(r_1,...,r_N) = 299.4119768934623 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 -3.38343932e+02 -2.84847250e+01 2.82386682e+02 | -3.38343932e+02 -2.84847250e+01 2.82386682e+02 1 1.17788835e+02 1.59995602e+02 -8.16986596e+01 | 1.17788835e+02 1.59995602e+02 -8.16986596e+01 2 2.63034004e+02 -1.26253242e+02 -1.34194953e+02 | 2.63034004e+02 -1.26253242e+02 -1.34194953e+02 3 -4.24789069e+01 -5.25763513e+00 -6.64930694e+01 | -4.24789069e+01 -5.25763513e+00 -6.64930694e+01 4 -3.38343932e+02 -2.84847250e+01 2.82386682e+02 | -3.38343932e+02 -2.84847250e+01 2.82386682e+02 5 1.17788835e+02 1.59995602e+02 -8.16986596e+01 | 1.17788835e+02 1.59995602e+02 -8.16986596e+01 6 2.63034004e+02 -1.26253242e+02 -1.34194953e+02 | 2.63034004e+02 -1.26253242e+02 -1.34194953e+02 7 -4.24789069e+01 -5.25763513e+00 -6.64930694e+01 | -4.24789069e+01 -5.25763513e+00 -6.64930694e+01 8 -3.38343932e+02 -2.84847250e+01 2.82386682e+02 | -3.38343932e+02 -2.84847250e+01 2.82386682e+02 9 1.17788835e+02 1.59995602e+02 -8.16986596e+01 | 1.17788835e+02 1.59995602e+02 -8.16986596e+01 10 2.63034004e+02 -1.26253242e+02 -1.34194953e+02 | 2.63034004e+02 -1.26253242e+02 -1.34194953e+02 11 -4.24789069e+01 -5.25763513e+00 -6.64930694e+01 | -4.24789069e+01 -5.25763513e+00 -6.64930694e+01 12 -3.38343932e+02 -2.84847250e+01 2.82386682e+02 | -3.38343932e+02 -2.84847250e+01 2.82386682e+02 13 1.17788835e+02 1.59995602e+02 -8.16986596e+01 | 1.17788835e+02 1.59995602e+02 -8.16986596e+01 14 2.63034004e+02 -1.26253242e+02 -1.34194953e+02 | 2.63034004e+02 -1.26253242e+02 -1.34194953e+02 15 -4.24789069e+01 -5.25763513e+00 -6.64930694e+01 | -4.24789069e+01 -5.25763513e+00 -6.64930694e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-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)) = 390.6301009789181 2^p V(r_1,...,r_N) = 390.6301009789181 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 -3.63110345e+02 -9.42680165e+02 -2.49555414e+02 | -3.63110345e+02 -9.42680165e+02 -2.49555414e+02 1 -6.88073758e+01 1.76722335e+02 2.72505581e+01 | -6.88073758e+01 1.76722335e+02 2.72505581e+01 2 2.38423663e+02 -1.26231939e+02 -3.49555634e+02 | 2.38423663e+02 -1.26231939e+02 -3.49555634e+02 3 1.93494059e+02 8.92189769e+02 5.71860490e+02 | 1.93494059e+02 8.92189769e+02 5.71860490e+02 4 -3.63110345e+02 -9.42680165e+02 -2.49555414e+02 | -3.63110345e+02 -9.42680165e+02 -2.49555414e+02 5 -6.88073758e+01 1.76722335e+02 2.72505581e+01 | -6.88073758e+01 1.76722335e+02 2.72505581e+01 6 2.38423663e+02 -1.26231939e+02 -3.49555634e+02 | 2.38423663e+02 -1.26231939e+02 -3.49555634e+02 7 1.93494059e+02 8.92189769e+02 5.71860490e+02 | 1.93494059e+02 8.92189769e+02 5.71860490e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-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)) = 156.59526717799224 2^p V(r_1,...,r_N) = 156.59526717799227 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 -3.72289180e+01 -1.62911699e+01 -9.27408890e+00 | -3.72289180e+01 -1.62911699e+01 -9.27408890e+00 1 1.00359369e+02 -1.46497557e+02 -9.25610706e+01 | 1.00359369e+02 -1.46497557e+02 -9.25610706e+01 2 3.75125618e+01 2.09778715e+02 1.67718891e+02 | 3.75125618e+01 2.09778715e+02 1.67718891e+02 3 -1.00643013e+02 -4.69899878e+01 -6.58837312e+01 | -1.00643013e+02 -4.69899878e+01 -6.58837312e+01 4 -3.72289180e+01 -1.62911699e+01 -9.27408890e+00 | -3.72289180e+01 -1.62911699e+01 -9.27408890e+00 5 1.00359369e+02 -1.46497557e+02 -9.25610706e+01 | 1.00359369e+02 -1.46497557e+02 -9.25610706e+01 6 3.75125618e+01 2.09778715e+02 1.67718891e+02 | 3.75125618e+01 2.09778715e+02 1.67718891e+02 7 -1.00643013e+02 -4.69899878e+01 -6.58837312e+01 | -1.00643013e+02 -4.69899878e+01 -6.58837312e+01 8 -3.72289180e+01 -1.62911699e+01 -9.27408890e+00 | -3.72289180e+01 -1.62911699e+01 -9.27408890e+00 9 1.00359369e+02 -1.46497557e+02 -9.25610706e+01 | 1.00359369e+02 -1.46497557e+02 -9.25610706e+01 10 3.75125618e+01 2.09778715e+02 1.67718891e+02 | 3.75125618e+01 2.09778715e+02 1.67718891e+02 11 -1.00643013e+02 -4.69899878e+01 -6.58837312e+01 | -1.00643013e+02 -4.69899878e+01 -6.58837312e+01 12 -3.72289180e+01 -1.62911699e+01 -9.27408890e+00 | -3.72289180e+01 -1.62911699e+01 -9.27408890e+00 13 1.00359369e+02 -1.46497557e+02 -9.25610706e+01 | 1.00359369e+02 -1.46497557e+02 -9.25610706e+01 14 3.75125618e+01 2.09778715e+02 1.67718891e+02 | 3.75125618e+01 2.09778715e+02 1.67718891e+02 15 -1.00643013e+02 -4.69899878e+01 -6.58837312e+01 | -1.00643013e+02 -4.69899878e+01 -6.58837312e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = 285.2422510953361 2^p V(r_1,...,r_N) = 285.2422510953368 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 -2.67506956e+01 -2.86268037e+02 2.69688510e+01 | -2.67506956e+01 -2.86268037e+02 2.69688510e+01 1 5.50531366e+01 3.87316155e+01 -1.02032116e+02 | 5.50531366e+01 3.87316155e+01 -1.02032116e+02 2 5.19789416e+02 -3.56313560e+02 1.78357111e+01 | 5.19789416e+02 -3.56313560e+02 1.78357111e+01 3 -5.48091857e+02 6.03849981e+02 5.72275536e+01 | -5.48091857e+02 6.03849981e+02 5.72275536e+01 4 -2.67506956e+01 -2.86268037e+02 2.69688510e+01 | -2.67506956e+01 -2.86268037e+02 2.69688510e+01 5 5.50531366e+01 3.87316155e+01 -1.02032116e+02 | 5.50531366e+01 3.87316155e+01 -1.02032116e+02 6 5.19789416e+02 -3.56313560e+02 1.78357111e+01 | 5.19789416e+02 -3.56313560e+02 1.78357111e+01 7 -5.48091857e+02 6.03849981e+02 5.72275536e+01 | -5.48091857e+02 6.03849981e+02 5.72275536e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = 47.41788810660028 2^p V(r_1,...,r_N) = 47.41788810660031 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 -1.03596070e+02 -9.22242168e+01 1.26164735e+02 | -1.03596070e+02 -9.22242168e+01 1.26164735e+02 1 2.39140515e+02 -1.30384068e+02 -1.04722513e+02 | 2.39140515e+02 -1.30384068e+02 -1.04722513e+02 2 1.98078746e+02 8.85522395e+01 4.38124756e+01 | 1.98078746e+02 8.85522395e+01 4.38124756e+01 3 -3.33623192e+02 1.34056046e+02 -6.52546970e+01 | -3.33623192e+02 1.34056046e+02 -6.52546970e+01 4 -1.03596070e+02 -9.22242168e+01 1.26164735e+02 | -1.03596070e+02 -9.22242168e+01 1.26164735e+02 5 2.39140515e+02 -1.30384068e+02 -1.04722513e+02 | 2.39140515e+02 -1.30384068e+02 -1.04722513e+02 6 1.98078746e+02 8.85522395e+01 4.38124756e+01 | 1.98078746e+02 8.85522395e+01 4.38124756e+01 7 -3.33623192e+02 1.34056046e+02 -6.52546970e+01 | -3.33623192e+02 1.34056046e+02 -6.52546970e+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.