!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 Supported species : Al Cu Fe Mg Si 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)) = 231.70165669276614 2^p V(r_1,...,r_N) = 231.70165669276594 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 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 | 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 1 -2.59692346e+01 1.19769164e+01 -7.22331158e+00 | -2.59692346e+01 1.19769164e+01 -7.22331158e+00 2 -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 | -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 3 1.53613731e+01 7.56948719e+00 1.35525982e+01 | 1.53613731e+01 7.56948719e+00 1.35525982e+01 4 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 | 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 5 -2.59692346e+01 1.19769164e+01 -7.22331158e+00 | -2.59692346e+01 1.19769164e+01 -7.22331158e+00 6 -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 | -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 7 1.53613731e+01 7.56948719e+00 1.35525982e+01 | 1.53613731e+01 7.56948719e+00 1.35525982e+01 8 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 | 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 9 -2.59692346e+01 1.19769164e+01 -7.22331158e+00 | -2.59692346e+01 1.19769164e+01 -7.22331158e+00 10 -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 | -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 11 1.53613731e+01 7.56948719e+00 1.35525982e+01 | 1.53613731e+01 7.56948719e+00 1.35525982e+01 12 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 | 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 13 -2.59692346e+01 1.19769164e+01 -7.22331158e+00 | -2.59692346e+01 1.19769164e+01 -7.22331158e+00 14 -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 | -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 15 1.53613731e+01 7.56948719e+00 1.35525982e+01 | 1.53613731e+01 7.56948719e+00 1.35525982e+01 16 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 | 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 17 -2.59692346e+01 1.19769164e+01 -7.22331158e+00 | -2.59692346e+01 1.19769164e+01 -7.22331158e+00 18 -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 | -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 19 1.53613731e+01 7.56948719e+00 1.35525982e+01 | 1.53613731e+01 7.56948719e+00 1.35525982e+01 20 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 | 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 21 -2.59692346e+01 1.19769164e+01 -7.22331158e+00 | -2.59692346e+01 1.19769164e+01 -7.22331158e+00 22 -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 | -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 23 1.53613731e+01 7.56948719e+00 1.35525982e+01 | 1.53613731e+01 7.56948719e+00 1.35525982e+01 24 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 | 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 25 -2.59692346e+01 1.19769164e+01 -7.22331158e+00 | -2.59692346e+01 1.19769164e+01 -7.22331158e+00 26 -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 | -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 27 1.53613731e+01 7.56948719e+00 1.35525982e+01 | 1.53613731e+01 7.56948719e+00 1.35525982e+01 28 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 | 1.67021995e+01 -1.71395808e+01 -2.62703973e+00 29 -2.59692346e+01 1.19769164e+01 -7.22331158e+00 | -2.59692346e+01 1.19769164e+01 -7.22331158e+00 30 -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 | -6.09433810e+00 -2.40682283e+00 -3.70224686e+00 31 1.53613731e+01 7.56948719e+00 1.35525982e+01 | 1.53613731e+01 7.56948719e+00 1.35525982e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 124.433068989893 2^p V(r_1,...,r_N) = 124.43306898989309 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 1.30906651e+01 1.86545785e+01 -3.06443313e+01 | 1.30906651e+01 1.86545785e+01 -3.06443313e+01 1 -1.92870767e+01 -1.25329318e+01 -3.09795292e+01 | -1.92870767e+01 -1.25329318e+01 -3.09795292e+01 2 -1.59119807e+01 3.51412290e+00 2.99307987e+01 | -1.59119807e+01 3.51412290e+00 2.99307987e+01 3 2.21083924e+01 -9.63576965e+00 3.16930618e+01 | 2.21083924e+01 -9.63576965e+00 3.16930618e+01 4 1.30906651e+01 1.86545785e+01 -3.06443313e+01 | 1.30906651e+01 1.86545785e+01 -3.06443313e+01 5 -1.92870767e+01 -1.25329318e+01 -3.09795292e+01 | -1.92870767e+01 -1.25329318e+01 -3.09795292e+01 6 -1.59119807e+01 3.51412290e+00 2.99307987e+01 | -1.59119807e+01 3.51412290e+00 2.99307987e+01 7 2.21083924e+01 -9.63576965e+00 3.16930618e+01 | 2.21083924e+01 -9.63576965e+00 3.16930618e+01 8 1.30906651e+01 1.86545785e+01 -3.06443313e+01 | 1.30906651e+01 1.86545785e+01 -3.06443313e+01 9 -1.92870767e+01 -1.25329318e+01 -3.09795292e+01 | -1.92870767e+01 -1.25329318e+01 -3.09795292e+01 10 -1.59119807e+01 3.51412290e+00 2.99307987e+01 | -1.59119807e+01 3.51412290e+00 2.99307987e+01 11 2.21083924e+01 -9.63576965e+00 3.16930618e+01 | 2.21083924e+01 -9.63576965e+00 3.16930618e+01 12 1.30906651e+01 1.86545785e+01 -3.06443313e+01 | 1.30906651e+01 1.86545785e+01 -3.06443313e+01 13 -1.92870767e+01 -1.25329318e+01 -3.09795292e+01 | -1.92870767e+01 -1.25329318e+01 -3.09795292e+01 14 -1.59119807e+01 3.51412290e+00 2.99307987e+01 | -1.59119807e+01 3.51412290e+00 2.99307987e+01 15 2.21083924e+01 -9.63576965e+00 3.16930618e+01 | 2.21083924e+01 -9.63576965e+00 3.16930618e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 112.19360781875831 2^p V(r_1,...,r_N) = 112.19360781875835 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 -1.66442279e+01 -2.94107959e+01 1.30146853e+01 | -1.66442279e+01 -2.94107959e+01 1.30146853e+01 1 1.84870930e+01 2.60557328e+01 1.61101443e+01 | 1.84870930e+01 2.60557328e+01 1.61101443e+01 2 1.69343657e+01 -3.14681512e+01 -1.76081054e+01 | 1.69343657e+01 -3.14681512e+01 -1.76081054e+01 3 -1.87772309e+01 3.48232143e+01 -1.15167242e+01 | -1.87772309e+01 3.48232143e+01 -1.15167242e+01 4 -1.66442279e+01 -2.94107959e+01 1.30146853e+01 | -1.66442279e+01 -2.94107959e+01 1.30146853e+01 5 1.84870930e+01 2.60557328e+01 1.61101443e+01 | 1.84870930e+01 2.60557328e+01 1.61101443e+01 6 1.69343657e+01 -3.14681512e+01 -1.76081054e+01 | 1.69343657e+01 -3.14681512e+01 -1.76081054e+01 7 -1.87772309e+01 3.48232143e+01 -1.15167242e+01 | -1.87772309e+01 3.48232143e+01 -1.15167242e+01 8 -1.66442279e+01 -2.94107959e+01 1.30146853e+01 | -1.66442279e+01 -2.94107959e+01 1.30146853e+01 9 1.84870930e+01 2.60557328e+01 1.61101443e+01 | 1.84870930e+01 2.60557328e+01 1.61101443e+01 10 1.69343657e+01 -3.14681512e+01 -1.76081054e+01 | 1.69343657e+01 -3.14681512e+01 -1.76081054e+01 11 -1.87772309e+01 3.48232143e+01 -1.15167242e+01 | -1.87772309e+01 3.48232143e+01 -1.15167242e+01 12 -1.66442279e+01 -2.94107959e+01 1.30146853e+01 | -1.66442279e+01 -2.94107959e+01 1.30146853e+01 13 1.84870930e+01 2.60557328e+01 1.61101443e+01 | 1.84870930e+01 2.60557328e+01 1.61101443e+01 14 1.69343657e+01 -3.14681512e+01 -1.76081054e+01 | 1.69343657e+01 -3.14681512e+01 -1.76081054e+01 15 -1.87772309e+01 3.48232143e+01 -1.15167242e+01 | -1.87772309e+01 3.48232143e+01 -1.15167242e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.521834153608102 2^p V(r_1,...,r_N) = 13.521834153608113 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 -7.81448991e+00 -1.58280446e+01 -1.22501677e+01 | -7.81448991e+00 -1.58280446e+01 -1.22501677e+01 1 7.76400070e+00 1.51244744e+01 -9.87985480e+00 | 7.76400070e+00 1.51244744e+01 -9.87985480e+00 2 6.95019670e+00 -1.58413956e+01 1.19687172e+01 | 6.95019670e+00 -1.58413956e+01 1.19687172e+01 3 -6.89970749e+00 1.65449658e+01 1.01613053e+01 | -6.89970749e+00 1.65449658e+01 1.01613053e+01 4 -7.81448991e+00 -1.58280446e+01 -1.22501677e+01 | -7.81448991e+00 -1.58280446e+01 -1.22501677e+01 5 7.76400070e+00 1.51244744e+01 -9.87985480e+00 | 7.76400070e+00 1.51244744e+01 -9.87985480e+00 6 6.95019670e+00 -1.58413956e+01 1.19687172e+01 | 6.95019670e+00 -1.58413956e+01 1.19687172e+01 7 -6.89970749e+00 1.65449658e+01 1.01613053e+01 | -6.89970749e+00 1.65449658e+01 1.01613053e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 94.71708991425663 2^p V(r_1,...,r_N) = 94.71708991425669 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 -2.26712027e+01 -5.34425101e+00 6.25956886e+00 | -2.26712027e+01 -5.34425101e+00 6.25956886e+00 1 1.71451444e+01 -4.96215630e+00 6.30467583e+00 | 1.71451444e+01 -4.96215630e+00 6.30467583e+00 2 3.03672084e+01 1.03571527e+00 -8.23666417e+00 | 3.03672084e+01 1.03571527e+00 -8.23666417e+00 3 -2.48411501e+01 9.27069204e+00 -4.32758052e+00 | -2.48411501e+01 9.27069204e+00 -4.32758052e+00 4 -2.26712027e+01 -5.34425101e+00 6.25956886e+00 | -2.26712027e+01 -5.34425101e+00 6.25956886e+00 5 1.71451444e+01 -4.96215630e+00 6.30467583e+00 | 1.71451444e+01 -4.96215630e+00 6.30467583e+00 6 3.03672084e+01 1.03571527e+00 -8.23666417e+00 | 3.03672084e+01 1.03571527e+00 -8.23666417e+00 7 -2.48411501e+01 9.27069204e+00 -4.32758052e+00 | -2.48411501e+01 9.27069204e+00 -4.32758052e+00 8 -2.26712027e+01 -5.34425101e+00 6.25956886e+00 | -2.26712027e+01 -5.34425101e+00 6.25956886e+00 9 1.71451444e+01 -4.96215630e+00 6.30467583e+00 | 1.71451444e+01 -4.96215630e+00 6.30467583e+00 10 3.03672084e+01 1.03571527e+00 -8.23666417e+00 | 3.03672084e+01 1.03571527e+00 -8.23666417e+00 11 -2.48411501e+01 9.27069204e+00 -4.32758052e+00 | -2.48411501e+01 9.27069204e+00 -4.32758052e+00 12 -2.26712027e+01 -5.34425101e+00 6.25956886e+00 | -2.26712027e+01 -5.34425101e+00 6.25956886e+00 13 1.71451444e+01 -4.96215630e+00 6.30467583e+00 | 1.71451444e+01 -4.96215630e+00 6.30467583e+00 14 3.03672084e+01 1.03571527e+00 -8.23666417e+00 | 3.03672084e+01 1.03571527e+00 -8.23666417e+00 15 -2.48411501e+01 9.27069204e+00 -4.32758052e+00 | -2.48411501e+01 9.27069204e+00 -4.32758052e+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)) = 47.67674175694895 2^p V(r_1,...,r_N) = 47.676741756948985 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 -2.55152766e+01 -1.79047010e+00 -2.59260232e+01 | -2.55152766e+01 -1.79047010e+00 -2.59260232e+01 1 2.36417194e+01 -7.32394151e+00 -1.86545018e+01 | 2.36417194e+01 -7.32394151e+00 -1.86545018e+01 2 2.17644425e+01 3.74464200e+00 2.36160316e+01 | 2.17644425e+01 3.74464200e+00 2.36160316e+01 3 -1.98908854e+01 5.36976962e+00 2.09644935e+01 | -1.98908854e+01 5.36976962e+00 2.09644935e+01 4 -2.55152766e+01 -1.79047010e+00 -2.59260232e+01 | -2.55152766e+01 -1.79047010e+00 -2.59260232e+01 5 2.36417194e+01 -7.32394151e+00 -1.86545018e+01 | 2.36417194e+01 -7.32394151e+00 -1.86545018e+01 6 2.17644425e+01 3.74464200e+00 2.36160316e+01 | 2.17644425e+01 3.74464200e+00 2.36160316e+01 7 -1.98908854e+01 5.36976962e+00 2.09644935e+01 | -1.98908854e+01 5.36976962e+00 2.09644935e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 61.133291141675656 2^p V(r_1,...,r_N) = 61.133291141675684 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 -1.44065035e+01 -2.58527516e+01 8.99043145e+00 | -1.44065035e+01 -2.58527516e+01 8.99043145e+00 1 2.45433346e+01 1.62825737e+01 4.62665442e+00 | 2.45433346e+01 1.62825737e+01 4.62665442e+00 2 2.24428741e+01 -2.03738612e+01 -8.16558604e+00 | 2.24428741e+01 -2.03738612e+01 -8.16558604e+00 3 -3.25797052e+01 2.99440391e+01 -5.45149984e+00 | -3.25797052e+01 2.99440391e+01 -5.45149984e+00 4 -1.44065035e+01 -2.58527516e+01 8.99043145e+00 | -1.44065035e+01 -2.58527516e+01 8.99043145e+00 5 2.45433346e+01 1.62825737e+01 4.62665442e+00 | 2.45433346e+01 1.62825737e+01 4.62665442e+00 6 2.24428741e+01 -2.03738612e+01 -8.16558604e+00 | 2.24428741e+01 -2.03738612e+01 -8.16558604e+00 7 -3.25797052e+01 2.99440391e+01 -5.45149984e+00 | -3.25797052e+01 2.99440391e+01 -5.45149984e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 33.08822221300908 2^p V(r_1,...,r_N) = 33.088222213009125 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 2.71336896e+00 -2.80810573e+01 3.17971898e+01 | 2.71336896e+00 -2.80810573e+01 3.17971898e+01 1 7.34116352e+00 5.80759246e+00 -4.59012634e+00 | 7.34116352e+00 5.80759246e+00 -4.59012634e+00 2 -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 | -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 3 -3.77478204e+00 3.25354523e+01 -2.26294678e+01 | -3.77478204e+00 3.25354523e+01 -2.26294678e+01 4 2.71336896e+00 -2.80810573e+01 3.17971898e+01 | 2.71336896e+00 -2.80810573e+01 3.17971898e+01 5 7.34116352e+00 5.80759246e+00 -4.59012634e+00 | 7.34116352e+00 5.80759246e+00 -4.59012634e+00 6 -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 | -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 7 -3.77478204e+00 3.25354523e+01 -2.26294678e+01 | -3.77478204e+00 3.25354523e+01 -2.26294678e+01 8 2.71336896e+00 -2.80810573e+01 3.17971898e+01 | 2.71336896e+00 -2.80810573e+01 3.17971898e+01 9 7.34116352e+00 5.80759246e+00 -4.59012634e+00 | 7.34116352e+00 5.80759246e+00 -4.59012634e+00 10 -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 | -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 11 -3.77478204e+00 3.25354523e+01 -2.26294678e+01 | -3.77478204e+00 3.25354523e+01 -2.26294678e+01 12 2.71336896e+00 -2.80810573e+01 3.17971898e+01 | 2.71336896e+00 -2.80810573e+01 3.17971898e+01 13 7.34116352e+00 5.80759246e+00 -4.59012634e+00 | 7.34116352e+00 5.80759246e+00 -4.59012634e+00 14 -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 | -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 15 -3.77478204e+00 3.25354523e+01 -2.26294678e+01 | -3.77478204e+00 3.25354523e+01 -2.26294678e+01 16 2.71336896e+00 -2.80810573e+01 3.17971898e+01 | 2.71336896e+00 -2.80810573e+01 3.17971898e+01 17 7.34116352e+00 5.80759246e+00 -4.59012634e+00 | 7.34116352e+00 5.80759246e+00 -4.59012634e+00 18 -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 | -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 19 -3.77478204e+00 3.25354523e+01 -2.26294678e+01 | -3.77478204e+00 3.25354523e+01 -2.26294678e+01 20 2.71336896e+00 -2.80810573e+01 3.17971898e+01 | 2.71336896e+00 -2.80810573e+01 3.17971898e+01 21 7.34116352e+00 5.80759246e+00 -4.59012634e+00 | 7.34116352e+00 5.80759246e+00 -4.59012634e+00 22 -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 | -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 23 -3.77478204e+00 3.25354523e+01 -2.26294678e+01 | -3.77478204e+00 3.25354523e+01 -2.26294678e+01 24 2.71336896e+00 -2.80810573e+01 3.17971898e+01 | 2.71336896e+00 -2.80810573e+01 3.17971898e+01 25 7.34116352e+00 5.80759246e+00 -4.59012634e+00 | 7.34116352e+00 5.80759246e+00 -4.59012634e+00 26 -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 | -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 27 -3.77478204e+00 3.25354523e+01 -2.26294678e+01 | -3.77478204e+00 3.25354523e+01 -2.26294678e+01 28 2.71336896e+00 -2.80810573e+01 3.17971898e+01 | 2.71336896e+00 -2.80810573e+01 3.17971898e+01 29 7.34116352e+00 5.80759246e+00 -4.59012634e+00 | 7.34116352e+00 5.80759246e+00 -4.59012634e+00 30 -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 | -6.27975044e+00 -1.02619874e+01 -4.57759570e+00 31 -3.77478204e+00 3.25354523e+01 -2.26294678e+01 | -3.77478204e+00 3.25354523e+01 -2.26294678e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 5.585288446985728 2^p V(r_1,...,r_N) = 5.58528844698578 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 -2.79995263e+00 -4.74967869e+00 -1.32902397e+01 | -2.79995263e+00 -4.74967869e+00 -1.32902397e+01 1 1.47999419e+00 4.23270411e+00 -9.38440445e+00 | 1.47999419e+00 4.23270411e+00 -9.38440445e+00 2 1.81256148e+01 -1.16506902e+01 1.22074872e+01 | 1.81256148e+01 -1.16506902e+01 1.22074872e+01 3 -1.68056563e+01 1.21676648e+01 1.04671569e+01 | -1.68056563e+01 1.21676648e+01 1.04671569e+01 4 -2.79995263e+00 -4.74967869e+00 -1.32902397e+01 | -2.79995263e+00 -4.74967869e+00 -1.32902397e+01 5 1.47999419e+00 4.23270411e+00 -9.38440445e+00 | 1.47999419e+00 4.23270411e+00 -9.38440445e+00 6 1.81256148e+01 -1.16506902e+01 1.22074872e+01 | 1.81256148e+01 -1.16506902e+01 1.22074872e+01 7 -1.68056563e+01 1.21676648e+01 1.04671569e+01 | -1.68056563e+01 1.21676648e+01 1.04671569e+01 8 -2.79995263e+00 -4.74967869e+00 -1.32902397e+01 | -2.79995263e+00 -4.74967869e+00 -1.32902397e+01 9 1.47999419e+00 4.23270411e+00 -9.38440445e+00 | 1.47999419e+00 4.23270411e+00 -9.38440445e+00 10 1.81256148e+01 -1.16506902e+01 1.22074872e+01 | 1.81256148e+01 -1.16506902e+01 1.22074872e+01 11 -1.68056563e+01 1.21676648e+01 1.04671569e+01 | -1.68056563e+01 1.21676648e+01 1.04671569e+01 12 -2.79995263e+00 -4.74967869e+00 -1.32902397e+01 | -2.79995263e+00 -4.74967869e+00 -1.32902397e+01 13 1.47999419e+00 4.23270411e+00 -9.38440445e+00 | 1.47999419e+00 4.23270411e+00 -9.38440445e+00 14 1.81256148e+01 -1.16506902e+01 1.22074872e+01 | 1.81256148e+01 -1.16506902e+01 1.22074872e+01 15 -1.68056563e+01 1.21676648e+01 1.04671569e+01 | -1.68056563e+01 1.21676648e+01 1.04671569e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 38.57024724467872 2^p V(r_1,...,r_N) = 38.570247244678704 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 -1.90565313e+01 -1.62782435e+01 1.77634742e+01 | -1.90565313e+01 -1.62782435e+01 1.77634742e+01 1 1.00960487e+01 5.64454423e+01 3.47356566e+01 | 1.00960487e+01 5.64454423e+01 3.47356566e+01 2 1.48579096e+01 -4.92852923e+01 -4.67139204e+01 | 1.48579096e+01 -4.92852923e+01 -4.67139204e+01 3 -5.89742699e+00 9.11809343e+00 -5.78521040e+00 | -5.89742699e+00 9.11809343e+00 -5.78521040e+00 4 -1.90565313e+01 -1.62782435e+01 1.77634742e+01 | -1.90565313e+01 -1.62782435e+01 1.77634742e+01 5 1.00960487e+01 5.64454423e+01 3.47356566e+01 | 1.00960487e+01 5.64454423e+01 3.47356566e+01 6 1.48579096e+01 -4.92852923e+01 -4.67139204e+01 | 1.48579096e+01 -4.92852923e+01 -4.67139204e+01 7 -5.89742699e+00 9.11809343e+00 -5.78521040e+00 | -5.89742699e+00 9.11809343e+00 -5.78521040e+00 8 -1.90565313e+01 -1.62782435e+01 1.77634742e+01 | -1.90565313e+01 -1.62782435e+01 1.77634742e+01 9 1.00960487e+01 5.64454423e+01 3.47356566e+01 | 1.00960487e+01 5.64454423e+01 3.47356566e+01 10 1.48579096e+01 -4.92852923e+01 -4.67139204e+01 | 1.48579096e+01 -4.92852923e+01 -4.67139204e+01 11 -5.89742699e+00 9.11809343e+00 -5.78521040e+00 | -5.89742699e+00 9.11809343e+00 -5.78521040e+00 12 -1.90565313e+01 -1.62782435e+01 1.77634742e+01 | -1.90565313e+01 -1.62782435e+01 1.77634742e+01 13 1.00960487e+01 5.64454423e+01 3.47356566e+01 | 1.00960487e+01 5.64454423e+01 3.47356566e+01 14 1.48579096e+01 -4.92852923e+01 -4.67139204e+01 | 1.48579096e+01 -4.92852923e+01 -4.67139204e+01 15 -5.89742699e+00 9.11809343e+00 -5.78521040e+00 | -5.89742699e+00 9.11809343e+00 -5.78521040e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -9.258230240593752 2^p V(r_1,...,r_N) = -9.258230240593758 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 2.51837646e+00 -6.28051993e+00 -9.77530527e+00 | 2.51837646e+00 -6.28051993e+00 -9.77530527e+00 1 1.05945592e+00 4.77173702e+00 -5.45875041e+00 | 1.05945592e+00 4.77173702e+00 -5.45875041e+00 2 -6.05999071e+00 -6.24851268e+00 7.74845712e+00 | -6.05999071e+00 -6.24851268e+00 7.74845712e+00 3 2.48215834e+00 7.75729559e+00 7.48559855e+00 | 2.48215834e+00 7.75729559e+00 7.48559855e+00 4 2.51837646e+00 -6.28051993e+00 -9.77530527e+00 | 2.51837646e+00 -6.28051993e+00 -9.77530527e+00 5 1.05945592e+00 4.77173702e+00 -5.45875041e+00 | 1.05945592e+00 4.77173702e+00 -5.45875041e+00 6 -6.05999071e+00 -6.24851268e+00 7.74845712e+00 | -6.05999071e+00 -6.24851268e+00 7.74845712e+00 7 2.48215834e+00 7.75729559e+00 7.48559855e+00 | 2.48215834e+00 7.75729559e+00 7.48559855e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 37.37960650963959 2^p V(r_1,...,r_N) = 37.37960650963967 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 -1.81744682e+01 -3.89019650e+01 4.19940729e+01 | -1.81744682e+01 -3.89019650e+01 4.19940729e+01 1 1.80603456e+01 5.19103970e+00 7.47889085e+00 | 1.80603456e+01 5.19103970e+00 7.47889085e+00 2 1.90519884e+01 -5.62009635e+00 -9.13504181e+00 | 1.90519884e+01 -5.62009635e+00 -9.13504181e+00 3 -1.89378657e+01 3.93310217e+01 -4.03379219e+01 | -1.89378657e+01 3.93310217e+01 -4.03379219e+01 4 -1.81744682e+01 -3.89019650e+01 4.19940729e+01 | -1.81744682e+01 -3.89019650e+01 4.19940729e+01 5 1.80603456e+01 5.19103970e+00 7.47889085e+00 | 1.80603456e+01 5.19103970e+00 7.47889085e+00 6 1.90519884e+01 -5.62009635e+00 -9.13504181e+00 | 1.90519884e+01 -5.62009635e+00 -9.13504181e+00 7 -1.89378657e+01 3.93310217e+01 -4.03379219e+01 | -1.89378657e+01 3.93310217e+01 -4.03379219e+01 8 -1.81744682e+01 -3.89019650e+01 4.19940729e+01 | -1.81744682e+01 -3.89019650e+01 4.19940729e+01 9 1.80603456e+01 5.19103970e+00 7.47889085e+00 | 1.80603456e+01 5.19103970e+00 7.47889085e+00 10 1.90519884e+01 -5.62009635e+00 -9.13504181e+00 | 1.90519884e+01 -5.62009635e+00 -9.13504181e+00 11 -1.89378657e+01 3.93310217e+01 -4.03379219e+01 | -1.89378657e+01 3.93310217e+01 -4.03379219e+01 12 -1.81744682e+01 -3.89019650e+01 4.19940729e+01 | -1.81744682e+01 -3.89019650e+01 4.19940729e+01 13 1.80603456e+01 5.19103970e+00 7.47889085e+00 | 1.80603456e+01 5.19103970e+00 7.47889085e+00 14 1.90519884e+01 -5.62009635e+00 -9.13504181e+00 | 1.90519884e+01 -5.62009635e+00 -9.13504181e+00 15 -1.89378657e+01 3.93310217e+01 -4.03379219e+01 | -1.89378657e+01 3.93310217e+01 -4.03379219e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 10.91204264970348 2^p V(r_1,...,r_N) = 10.912042649703485 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 -1.52005265e+01 -2.37432368e+01 -2.22035528e+01 | -1.52005265e+01 -2.37432368e+01 -2.22035528e+01 1 3.03286483e+01 1.10024849e+01 -2.35076089e+01 | 3.03286483e+01 1.10024849e+01 -2.35076089e+01 2 7.05083720e+00 -1.33482327e+00 7.67153330e+00 | 7.05083720e+00 -1.33482327e+00 7.67153330e+00 3 -2.21789590e+01 1.40755752e+01 3.80396284e+01 | -2.21789590e+01 1.40755752e+01 3.80396284e+01 4 -1.52005265e+01 -2.37432368e+01 -2.22035528e+01 | -1.52005265e+01 -2.37432368e+01 -2.22035528e+01 5 3.03286483e+01 1.10024849e+01 -2.35076089e+01 | 3.03286483e+01 1.10024849e+01 -2.35076089e+01 6 7.05083720e+00 -1.33482327e+00 7.67153330e+00 | 7.05083720e+00 -1.33482327e+00 7.67153330e+00 7 -2.21789590e+01 1.40755752e+01 3.80396284e+01 | -2.21789590e+01 1.40755752e+01 3.80396284e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 3.683566976462032 2^p V(r_1,...,r_N) = 3.6835669764620405 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 -1.11815125e+01 -1.70767286e+01 -8.20023633e+00 | -1.11815125e+01 -1.70767286e+01 -8.20023633e+00 1 5.92903617e+00 7.78561486e+00 -2.23083598e+00 | 5.92903617e+00 7.78561486e+00 -2.23083598e+00 2 2.23959139e+01 -9.97805986e+00 5.60331350e+00 | 2.23959139e+01 -9.97805986e+00 5.60331350e+00 3 -1.71434376e+01 1.92691736e+01 4.82775882e+00 | -1.71434376e+01 1.92691736e+01 4.82775882e+00 4 -1.11815125e+01 -1.70767286e+01 -8.20023633e+00 | -1.11815125e+01 -1.70767286e+01 -8.20023633e+00 5 5.92903617e+00 7.78561486e+00 -2.23083598e+00 | 5.92903617e+00 7.78561486e+00 -2.23083598e+00 6 2.23959139e+01 -9.97805986e+00 5.60331350e+00 | 2.23959139e+01 -9.97805986e+00 5.60331350e+00 7 -1.71434376e+01 1.92691736e+01 4.82775882e+00 | -1.71434376e+01 1.92691736e+01 4.82775882e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 275.69631417609025 2^p V(r_1,...,r_N) = 275.6963141760903 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 -2.54681519e+01 -5.48362738e+01 5.34165644e+01 | -2.54681519e+01 -5.48362738e+01 5.34165644e+01 1 3.70874967e+01 9.00497775e+00 3.94917056e+01 | 3.70874967e+01 9.00497775e+00 3.94917056e+01 2 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 | 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 3 -7.27784692e+01 9.17665445e+01 -7.32473754e+01 | -7.27784692e+01 9.17665445e+01 -7.32473754e+01 4 -2.54681519e+01 -5.48362738e+01 5.34165644e+01 | -2.54681519e+01 -5.48362738e+01 5.34165644e+01 5 3.70874967e+01 9.00497775e+00 3.94917056e+01 | 3.70874967e+01 9.00497775e+00 3.94917056e+01 6 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 | 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 7 -7.27784692e+01 9.17665445e+01 -7.32473754e+01 | -7.27784692e+01 9.17665445e+01 -7.32473754e+01 8 -2.54681519e+01 -5.48362738e+01 5.34165644e+01 | -2.54681519e+01 -5.48362738e+01 5.34165644e+01 9 3.70874967e+01 9.00497775e+00 3.94917056e+01 | 3.70874967e+01 9.00497775e+00 3.94917056e+01 10 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 | 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 11 -7.27784692e+01 9.17665445e+01 -7.32473754e+01 | -7.27784692e+01 9.17665445e+01 -7.32473754e+01 12 -2.54681519e+01 -5.48362738e+01 5.34165644e+01 | -2.54681519e+01 -5.48362738e+01 5.34165644e+01 13 3.70874967e+01 9.00497775e+00 3.94917056e+01 | 3.70874967e+01 9.00497775e+00 3.94917056e+01 14 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 | 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 15 -7.27784692e+01 9.17665445e+01 -7.32473754e+01 | -7.27784692e+01 9.17665445e+01 -7.32473754e+01 16 -2.54681519e+01 -5.48362738e+01 5.34165644e+01 | -2.54681519e+01 -5.48362738e+01 5.34165644e+01 17 3.70874967e+01 9.00497775e+00 3.94917056e+01 | 3.70874967e+01 9.00497775e+00 3.94917056e+01 18 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 | 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 19 -7.27784692e+01 9.17665445e+01 -7.32473754e+01 | -7.27784692e+01 9.17665445e+01 -7.32473754e+01 20 -2.54681519e+01 -5.48362738e+01 5.34165644e+01 | -2.54681519e+01 -5.48362738e+01 5.34165644e+01 21 3.70874967e+01 9.00497775e+00 3.94917056e+01 | 3.70874967e+01 9.00497775e+00 3.94917056e+01 22 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 | 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 23 -7.27784692e+01 9.17665445e+01 -7.32473754e+01 | -7.27784692e+01 9.17665445e+01 -7.32473754e+01 24 -2.54681519e+01 -5.48362738e+01 5.34165644e+01 | -2.54681519e+01 -5.48362738e+01 5.34165644e+01 25 3.70874967e+01 9.00497775e+00 3.94917056e+01 | 3.70874967e+01 9.00497775e+00 3.94917056e+01 26 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 | 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 27 -7.27784692e+01 9.17665445e+01 -7.32473754e+01 | -7.27784692e+01 9.17665445e+01 -7.32473754e+01 28 -2.54681519e+01 -5.48362738e+01 5.34165644e+01 | -2.54681519e+01 -5.48362738e+01 5.34165644e+01 29 3.70874967e+01 9.00497775e+00 3.94917056e+01 | 3.70874967e+01 9.00497775e+00 3.94917056e+01 30 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 | 6.11591244e+01 -4.59352485e+01 -1.96608946e+01 31 -7.27784692e+01 9.17665445e+01 -7.32473754e+01 | -7.27784692e+01 9.17665445e+01 -7.32473754e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 147.70015730380123 2^p V(r_1,...,r_N) = 147.7001573038013 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 1.98822053e+01 -5.20820801e+00 -7.40594326e+01 | 1.98822053e+01 -5.20820801e+00 -7.40594326e+01 1 9.07570003e+00 7.77401481e+01 -9.74010297e+01 | 9.07570003e+00 7.77401481e+01 -9.74010297e+01 2 -1.31807307e+01 -5.67872088e+01 1.19030897e+02 | -1.31807307e+01 -5.67872088e+01 1.19030897e+02 3 -1.57771746e+01 -1.57447313e+01 5.24295653e+01 | -1.57771746e+01 -1.57447313e+01 5.24295653e+01 4 1.98822053e+01 -5.20820801e+00 -7.40594326e+01 | 1.98822053e+01 -5.20820801e+00 -7.40594326e+01 5 9.07570003e+00 7.77401481e+01 -9.74010297e+01 | 9.07570003e+00 7.77401481e+01 -9.74010297e+01 6 -1.31807307e+01 -5.67872088e+01 1.19030897e+02 | -1.31807307e+01 -5.67872088e+01 1.19030897e+02 7 -1.57771746e+01 -1.57447313e+01 5.24295653e+01 | -1.57771746e+01 -1.57447313e+01 5.24295653e+01 8 1.98822053e+01 -5.20820801e+00 -7.40594326e+01 | 1.98822053e+01 -5.20820801e+00 -7.40594326e+01 9 9.07570003e+00 7.77401481e+01 -9.74010297e+01 | 9.07570003e+00 7.77401481e+01 -9.74010297e+01 10 -1.31807307e+01 -5.67872088e+01 1.19030897e+02 | -1.31807307e+01 -5.67872088e+01 1.19030897e+02 11 -1.57771746e+01 -1.57447313e+01 5.24295653e+01 | -1.57771746e+01 -1.57447313e+01 5.24295653e+01 12 1.98822053e+01 -5.20820801e+00 -7.40594326e+01 | 1.98822053e+01 -5.20820801e+00 -7.40594326e+01 13 9.07570003e+00 7.77401481e+01 -9.74010297e+01 | 9.07570003e+00 7.77401481e+01 -9.74010297e+01 14 -1.31807307e+01 -5.67872088e+01 1.19030897e+02 | -1.31807307e+01 -5.67872088e+01 1.19030897e+02 15 -1.57771746e+01 -1.57447313e+01 5.24295653e+01 | -1.57771746e+01 -1.57447313e+01 5.24295653e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 19.62571931212594 2^p V(r_1,...,r_N) = 19.62571931212601 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.21356530e+00 -2.35543404e+01 -8.93570666e+00 | 8.21356530e+00 -2.35543404e+01 -8.93570666e+00 1 4.14679893e+01 2.11388478e+01 -3.36150235e+01 | 4.14679893e+01 2.11388478e+01 -3.36150235e+01 2 -1.76929374e+01 -1.80153241e+01 6.20127790e+00 | -1.76929374e+01 -1.80153241e+01 6.20127790e+00 3 -3.19886171e+01 2.04308167e+01 3.63494522e+01 | -3.19886171e+01 2.04308167e+01 3.63494522e+01 4 8.21356530e+00 -2.35543404e+01 -8.93570666e+00 | 8.21356530e+00 -2.35543404e+01 -8.93570666e+00 5 4.14679893e+01 2.11388478e+01 -3.36150235e+01 | 4.14679893e+01 2.11388478e+01 -3.36150235e+01 6 -1.76929374e+01 -1.80153241e+01 6.20127790e+00 | -1.76929374e+01 -1.80153241e+01 6.20127790e+00 7 -3.19886171e+01 2.04308167e+01 3.63494522e+01 | -3.19886171e+01 2.04308167e+01 3.63494522e+01 8 8.21356530e+00 -2.35543404e+01 -8.93570666e+00 | 8.21356530e+00 -2.35543404e+01 -8.93570666e+00 9 4.14679893e+01 2.11388478e+01 -3.36150235e+01 | 4.14679893e+01 2.11388478e+01 -3.36150235e+01 10 -1.76929374e+01 -1.80153241e+01 6.20127790e+00 | -1.76929374e+01 -1.80153241e+01 6.20127790e+00 11 -3.19886171e+01 2.04308167e+01 3.63494522e+01 | -3.19886171e+01 2.04308167e+01 3.63494522e+01 12 8.21356530e+00 -2.35543404e+01 -8.93570666e+00 | 8.21356530e+00 -2.35543404e+01 -8.93570666e+00 13 4.14679893e+01 2.11388478e+01 -3.36150235e+01 | 4.14679893e+01 2.11388478e+01 -3.36150235e+01 14 -1.76929374e+01 -1.80153241e+01 6.20127790e+00 | -1.76929374e+01 -1.80153241e+01 6.20127790e+00 15 -3.19886171e+01 2.04308167e+01 3.63494522e+01 | -3.19886171e+01 2.04308167e+01 3.63494522e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = -17.25194668763486 2^p V(r_1,...,r_N) = -17.251946687634856 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 -2.98478551e+00 -1.20270416e+01 -5.63417831e+00 | -2.98478551e+00 -1.20270416e+01 -5.63417831e+00 1 1.29887786e+01 9.33193738e+00 -1.33764387e+01 | 1.29887786e+01 9.33193738e+00 -1.33764387e+01 2 -3.79720704e+00 -5.99495711e+00 4.94437573e+00 | -3.79720704e+00 -5.99495711e+00 4.94437573e+00 3 -6.20678600e+00 8.69006132e+00 1.40662412e+01 | -6.20678600e+00 8.69006132e+00 1.40662412e+01 4 -2.98478551e+00 -1.20270416e+01 -5.63417831e+00 | -2.98478551e+00 -1.20270416e+01 -5.63417831e+00 5 1.29887786e+01 9.33193738e+00 -1.33764387e+01 | 1.29887786e+01 9.33193738e+00 -1.33764387e+01 6 -3.79720704e+00 -5.99495711e+00 4.94437573e+00 | -3.79720704e+00 -5.99495711e+00 4.94437573e+00 7 -6.20678600e+00 8.69006132e+00 1.40662412e+01 | -6.20678600e+00 8.69006132e+00 1.40662412e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 31.013754755581218 2^p V(r_1,...,r_N) = 31.01375475558119 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 -2.64135784e+01 2.71093625e+01 6.50759241e+00 | -2.64135784e+01 2.71093625e+01 6.50759241e+00 1 6.07623125e+01 -1.60735166e+01 4.61797182e+01 | 6.07623125e+01 -1.60735166e+01 4.61797182e+01 2 1.84232334e+01 5.95329790e+00 -1.23592246e+01 | 1.84232334e+01 5.95329790e+00 -1.23592246e+01 3 -5.27719675e+01 -1.69891438e+01 -4.03280860e+01 | -5.27719675e+01 -1.69891438e+01 -4.03280860e+01 4 -2.64135784e+01 2.71093625e+01 6.50759241e+00 | -2.64135784e+01 2.71093625e+01 6.50759241e+00 5 6.07623125e+01 -1.60735166e+01 4.61797182e+01 | 6.07623125e+01 -1.60735166e+01 4.61797182e+01 6 1.84232334e+01 5.95329790e+00 -1.23592246e+01 | 1.84232334e+01 5.95329790e+00 -1.23592246e+01 7 -5.27719675e+01 -1.69891438e+01 -4.03280860e+01 | -5.27719675e+01 -1.69891438e+01 -4.03280860e+01 8 -2.64135784e+01 2.71093625e+01 6.50759241e+00 | -2.64135784e+01 2.71093625e+01 6.50759241e+00 9 6.07623125e+01 -1.60735166e+01 4.61797182e+01 | 6.07623125e+01 -1.60735166e+01 4.61797182e+01 10 1.84232334e+01 5.95329790e+00 -1.23592246e+01 | 1.84232334e+01 5.95329790e+00 -1.23592246e+01 11 -5.27719675e+01 -1.69891438e+01 -4.03280860e+01 | -5.27719675e+01 -1.69891438e+01 -4.03280860e+01 12 -2.64135784e+01 2.71093625e+01 6.50759241e+00 | -2.64135784e+01 2.71093625e+01 6.50759241e+00 13 6.07623125e+01 -1.60735166e+01 4.61797182e+01 | 6.07623125e+01 -1.60735166e+01 4.61797182e+01 14 1.84232334e+01 5.95329790e+00 -1.23592246e+01 | 1.84232334e+01 5.95329790e+00 -1.23592246e+01 15 -5.27719675e+01 -1.69891438e+01 -4.03280860e+01 | -5.27719675e+01 -1.69891438e+01 -4.03280860e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = 181.16457564724655 2^p V(r_1,...,r_N) = 181.16457564724647 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.97821502e+01 -6.07433683e+01 -1.45267737e+02 | -8.97821502e+01 -6.07433683e+01 -1.45267737e+02 1 7.13598350e+01 -1.14027094e+02 -1.64563710e+02 | 7.13598350e+01 -1.14027094e+02 -1.64563710e+02 2 8.18410042e+01 9.87149938e+01 1.77547145e+02 | 8.18410042e+01 9.87149938e+01 1.77547145e+02 3 -6.34186890e+01 7.60554690e+01 1.32284302e+02 | -6.34186890e+01 7.60554690e+01 1.32284302e+02 4 -8.97821502e+01 -6.07433683e+01 -1.45267737e+02 | -8.97821502e+01 -6.07433683e+01 -1.45267737e+02 5 7.13598350e+01 -1.14027094e+02 -1.64563710e+02 | 7.13598350e+01 -1.14027094e+02 -1.64563710e+02 6 8.18410042e+01 9.87149938e+01 1.77547145e+02 | 8.18410042e+01 9.87149938e+01 1.77547145e+02 7 -6.34186890e+01 7.60554690e+01 1.32284302e+02 | -6.34186890e+01 7.60554690e+01 1.32284302e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = -14.991918183463747 2^p V(r_1,...,r_N) = -14.991918183463739 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 -5.20559933e+00 -1.87147441e+01 -1.38694794e+01 | -5.20559933e+00 -1.87147441e+01 -1.38694794e+01 1 1.30933755e+01 8.23182837e+00 -1.10526507e+01 | 1.30933755e+01 8.23182837e+00 -1.10526507e+01 2 2.35077424e+00 -5.69496152e+00 5.05510220e+00 | 2.35077424e+00 -5.69496152e+00 5.05510220e+00 3 -1.02385504e+01 1.61778772e+01 1.98670279e+01 | -1.02385504e+01 1.61778772e+01 1.98670279e+01 4 -5.20559933e+00 -1.87147441e+01 -1.38694794e+01 | -5.20559933e+00 -1.87147441e+01 -1.38694794e+01 5 1.30933755e+01 8.23182837e+00 -1.10526507e+01 | 1.30933755e+01 8.23182837e+00 -1.10526507e+01 6 2.35077424e+00 -5.69496152e+00 5.05510220e+00 | 2.35077424e+00 -5.69496152e+00 5.05510220e+00 7 -1.02385504e+01 1.61778772e+01 1.98670279e+01 | -1.02385504e+01 1.61778772e+01 1.98670279e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-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)) = 350.33528598515045 2^p V(r_1,...,r_N) = 350.3352859851505 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 -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 | -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 1 9.01075375e+00 1.47071786e+01 -1.37412075e+01 | 9.01075375e+00 1.47071786e+01 -1.37412075e+01 2 1.48079638e+01 -1.49878933e+01 1.05996099e+01 | 1.48079638e+01 -1.49878933e+01 1.05996099e+01 3 -1.39428016e+01 1.53936214e+01 1.35368010e+01 | -1.39428016e+01 1.53936214e+01 1.35368010e+01 4 -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 | -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 5 9.01075375e+00 1.47071786e+01 -1.37412075e+01 | 9.01075375e+00 1.47071786e+01 -1.37412075e+01 6 1.48079638e+01 -1.49878933e+01 1.05996099e+01 | 1.48079638e+01 -1.49878933e+01 1.05996099e+01 7 -1.39428016e+01 1.53936214e+01 1.35368010e+01 | -1.39428016e+01 1.53936214e+01 1.35368010e+01 8 -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 | -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 9 9.01075375e+00 1.47071786e+01 -1.37412075e+01 | 9.01075375e+00 1.47071786e+01 -1.37412075e+01 10 1.48079638e+01 -1.49878933e+01 1.05996099e+01 | 1.48079638e+01 -1.49878933e+01 1.05996099e+01 11 -1.39428016e+01 1.53936214e+01 1.35368010e+01 | -1.39428016e+01 1.53936214e+01 1.35368010e+01 12 -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 | -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 13 9.01075375e+00 1.47071786e+01 -1.37412075e+01 | 9.01075375e+00 1.47071786e+01 -1.37412075e+01 14 1.48079638e+01 -1.49878933e+01 1.05996099e+01 | 1.48079638e+01 -1.49878933e+01 1.05996099e+01 15 -1.39428016e+01 1.53936214e+01 1.35368010e+01 | -1.39428016e+01 1.53936214e+01 1.35368010e+01 16 -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 | -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 17 9.01075375e+00 1.47071786e+01 -1.37412075e+01 | 9.01075375e+00 1.47071786e+01 -1.37412075e+01 18 1.48079638e+01 -1.49878933e+01 1.05996099e+01 | 1.48079638e+01 -1.49878933e+01 1.05996099e+01 19 -1.39428016e+01 1.53936214e+01 1.35368010e+01 | -1.39428016e+01 1.53936214e+01 1.35368010e+01 20 -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 | -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 21 9.01075375e+00 1.47071786e+01 -1.37412075e+01 | 9.01075375e+00 1.47071786e+01 -1.37412075e+01 22 1.48079638e+01 -1.49878933e+01 1.05996099e+01 | 1.48079638e+01 -1.49878933e+01 1.05996099e+01 23 -1.39428016e+01 1.53936214e+01 1.35368010e+01 | -1.39428016e+01 1.53936214e+01 1.35368010e+01 24 -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 | -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 25 9.01075375e+00 1.47071786e+01 -1.37412075e+01 | 9.01075375e+00 1.47071786e+01 -1.37412075e+01 26 1.48079638e+01 -1.49878933e+01 1.05996099e+01 | 1.48079638e+01 -1.49878933e+01 1.05996099e+01 27 -1.39428016e+01 1.53936214e+01 1.35368010e+01 | -1.39428016e+01 1.53936214e+01 1.35368010e+01 28 -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 | -9.87591592e+00 -1.51129067e+01 -1.03952034e+01 29 9.01075375e+00 1.47071786e+01 -1.37412075e+01 | 9.01075375e+00 1.47071786e+01 -1.37412075e+01 30 1.48079638e+01 -1.49878933e+01 1.05996099e+01 | 1.48079638e+01 -1.49878933e+01 1.05996099e+01 31 -1.39428016e+01 1.53936214e+01 1.35368010e+01 | -1.39428016e+01 1.53936214e+01 1.35368010e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-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)) = 166.83265421007482 2^p V(r_1,...,r_N) = 166.83265421007496 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 3.23815012e+00 1.92253392e+01 -3.17999448e+01 | 3.23815012e+00 1.92253392e+01 -3.17999448e+01 1 -5.93002368e+00 -1.23372599e+01 -2.08731129e+01 | -5.93002368e+00 -1.23372599e+01 -2.08731129e+01 2 1.88775662e+00 9.67584774e+00 2.45900740e+01 | 1.88775662e+00 9.67584774e+00 2.45900740e+01 3 8.04116944e-01 -1.65639271e+01 2.80829837e+01 | 8.04116944e-01 -1.65639271e+01 2.80829837e+01 4 3.23815012e+00 1.92253392e+01 -3.17999448e+01 | 3.23815012e+00 1.92253392e+01 -3.17999448e+01 5 -5.93002368e+00 -1.23372599e+01 -2.08731129e+01 | -5.93002368e+00 -1.23372599e+01 -2.08731129e+01 6 1.88775662e+00 9.67584774e+00 2.45900740e+01 | 1.88775662e+00 9.67584774e+00 2.45900740e+01 7 8.04116944e-01 -1.65639271e+01 2.80829837e+01 | 8.04116944e-01 -1.65639271e+01 2.80829837e+01 8 3.23815012e+00 1.92253392e+01 -3.17999448e+01 | 3.23815012e+00 1.92253392e+01 -3.17999448e+01 9 -5.93002368e+00 -1.23372599e+01 -2.08731129e+01 | -5.93002368e+00 -1.23372599e+01 -2.08731129e+01 10 1.88775662e+00 9.67584774e+00 2.45900740e+01 | 1.88775662e+00 9.67584774e+00 2.45900740e+01 11 8.04116944e-01 -1.65639271e+01 2.80829837e+01 | 8.04116944e-01 -1.65639271e+01 2.80829837e+01 12 3.23815012e+00 1.92253392e+01 -3.17999448e+01 | 3.23815012e+00 1.92253392e+01 -3.17999448e+01 13 -5.93002368e+00 -1.23372599e+01 -2.08731129e+01 | -5.93002368e+00 -1.23372599e+01 -2.08731129e+01 14 1.88775662e+00 9.67584774e+00 2.45900740e+01 | 1.88775662e+00 9.67584774e+00 2.45900740e+01 15 8.04116944e-01 -1.65639271e+01 2.80829837e+01 | 8.04116944e-01 -1.65639271e+01 2.80829837e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-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)) = 108.65830982471465 2^p V(r_1,...,r_N) = 108.6583098247146 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 -1.02755197e+01 -1.96419161e+01 1.18103566e+01 | -1.02755197e+01 -1.96419161e+01 1.18103566e+01 1 8.12006940e+00 2.02794528e+01 9.95503580e+00 | 8.12006940e+00 2.02794528e+01 9.95503580e+00 2 1.09757328e+01 -1.60295767e+01 -1.03950832e+01 | 1.09757328e+01 -1.60295767e+01 -1.03950832e+01 3 -8.82028249e+00 1.53920401e+01 -1.13703092e+01 | -8.82028249e+00 1.53920401e+01 -1.13703092e+01 4 -1.02755197e+01 -1.96419161e+01 1.18103566e+01 | -1.02755197e+01 -1.96419161e+01 1.18103566e+01 5 8.12006940e+00 2.02794528e+01 9.95503580e+00 | 8.12006940e+00 2.02794528e+01 9.95503580e+00 6 1.09757328e+01 -1.60295767e+01 -1.03950832e+01 | 1.09757328e+01 -1.60295767e+01 -1.03950832e+01 7 -8.82028249e+00 1.53920401e+01 -1.13703092e+01 | -8.82028249e+00 1.53920401e+01 -1.13703092e+01 8 -1.02755197e+01 -1.96419161e+01 1.18103566e+01 | -1.02755197e+01 -1.96419161e+01 1.18103566e+01 9 8.12006940e+00 2.02794528e+01 9.95503580e+00 | 8.12006940e+00 2.02794528e+01 9.95503580e+00 10 1.09757328e+01 -1.60295767e+01 -1.03950832e+01 | 1.09757328e+01 -1.60295767e+01 -1.03950832e+01 11 -8.82028249e+00 1.53920401e+01 -1.13703092e+01 | -8.82028249e+00 1.53920401e+01 -1.13703092e+01 12 -1.02755197e+01 -1.96419161e+01 1.18103566e+01 | -1.02755197e+01 -1.96419161e+01 1.18103566e+01 13 8.12006940e+00 2.02794528e+01 9.95503580e+00 | 8.12006940e+00 2.02794528e+01 9.95503580e+00 14 1.09757328e+01 -1.60295767e+01 -1.03950832e+01 | 1.09757328e+01 -1.60295767e+01 -1.03950832e+01 15 -8.82028249e+00 1.53920401e+01 -1.13703092e+01 | -8.82028249e+00 1.53920401e+01 -1.13703092e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-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)) = 59.248604196708534 2^p V(r_1,...,r_N) = 59.248604196708555 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 -5.69014936e+00 -2.02881998e+01 -1.98766974e+01 | -5.69014936e+00 -2.02881998e+01 -1.98766974e+01 1 2.20694345e+00 2.31238649e+01 -1.90256588e+01 | 2.20694345e+00 2.31238649e+01 -1.90256588e+01 2 3.79098429e+00 -2.11116297e+01 1.96752393e+01 | 3.79098429e+00 -2.11116297e+01 1.96752393e+01 3 -3.07778388e-01 1.82759646e+01 1.92271169e+01 | -3.07778388e-01 1.82759646e+01 1.92271169e+01 4 -5.69014936e+00 -2.02881998e+01 -1.98766974e+01 | -5.69014936e+00 -2.02881998e+01 -1.98766974e+01 5 2.20694345e+00 2.31238649e+01 -1.90256588e+01 | 2.20694345e+00 2.31238649e+01 -1.90256588e+01 6 3.79098429e+00 -2.11116297e+01 1.96752393e+01 | 3.79098429e+00 -2.11116297e+01 1.96752393e+01 7 -3.07778388e-01 1.82759646e+01 1.92271169e+01 | -3.07778388e-01 1.82759646e+01 1.92271169e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 126.87759851231795 2^p V(r_1,...,r_N) = 126.87759851231793 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 -2.24272762e+01 -7.12237714e+00 -1.03791384e+01 | -2.24272762e+01 -7.12237714e+00 -1.03791384e+01 1 1.75652366e+01 -7.59422215e+00 -8.98576608e+00 | 1.75652366e+01 -7.59422215e+00 -8.98576608e+00 2 1.69582272e+01 6.50977875e+00 9.07398013e+00 | 1.69582272e+01 6.50977875e+00 9.07398013e+00 3 -1.20961875e+01 8.20682054e+00 1.02909243e+01 | -1.20961875e+01 8.20682054e+00 1.02909243e+01 4 -2.24272762e+01 -7.12237714e+00 -1.03791384e+01 | -2.24272762e+01 -7.12237714e+00 -1.03791384e+01 5 1.75652366e+01 -7.59422215e+00 -8.98576608e+00 | 1.75652366e+01 -7.59422215e+00 -8.98576608e+00 6 1.69582272e+01 6.50977875e+00 9.07398013e+00 | 1.69582272e+01 6.50977875e+00 9.07398013e+00 7 -1.20961875e+01 8.20682054e+00 1.02909243e+01 | -1.20961875e+01 8.20682054e+00 1.02909243e+01 8 -2.24272762e+01 -7.12237714e+00 -1.03791384e+01 | -2.24272762e+01 -7.12237714e+00 -1.03791384e+01 9 1.75652366e+01 -7.59422215e+00 -8.98576608e+00 | 1.75652366e+01 -7.59422215e+00 -8.98576608e+00 10 1.69582272e+01 6.50977875e+00 9.07398013e+00 | 1.69582272e+01 6.50977875e+00 9.07398013e+00 11 -1.20961875e+01 8.20682054e+00 1.02909243e+01 | -1.20961875e+01 8.20682054e+00 1.02909243e+01 12 -2.24272762e+01 -7.12237714e+00 -1.03791384e+01 | -2.24272762e+01 -7.12237714e+00 -1.03791384e+01 13 1.75652366e+01 -7.59422215e+00 -8.98576608e+00 | 1.75652366e+01 -7.59422215e+00 -8.98576608e+00 14 1.69582272e+01 6.50977875e+00 9.07398013e+00 | 1.69582272e+01 6.50977875e+00 9.07398013e+00 15 -1.20961875e+01 8.20682054e+00 1.02909243e+01 | -1.20961875e+01 8.20682054e+00 1.02909243e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 63.97375883054332 2^p V(r_1,...,r_N) = 63.97375883054333 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 -1.93272240e+01 9.22170568e+00 -1.98929682e+01 | -1.93272240e+01 9.22170568e+00 -1.98929682e+01 1 2.01819440e+01 -8.74897895e+00 -2.41757063e+01 | 2.01819440e+01 -8.74897895e+00 -2.41757063e+01 2 1.81457495e+01 7.25994918e+00 2.52947772e+01 | 1.81457495e+01 7.25994918e+00 2.52947772e+01 3 -1.90004694e+01 -7.73267591e+00 1.87738972e+01 | -1.90004694e+01 -7.73267591e+00 1.87738972e+01 4 -1.93272240e+01 9.22170568e+00 -1.98929682e+01 | -1.93272240e+01 9.22170568e+00 -1.98929682e+01 5 2.01819440e+01 -8.74897895e+00 -2.41757063e+01 | 2.01819440e+01 -8.74897895e+00 -2.41757063e+01 6 1.81457495e+01 7.25994918e+00 2.52947772e+01 | 1.81457495e+01 7.25994918e+00 2.52947772e+01 7 -1.90004694e+01 -7.73267591e+00 1.87738972e+01 | -1.90004694e+01 -7.73267591e+00 1.87738972e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-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)) = 47.80391333439136 2^p V(r_1,...,r_N) = 47.80391333439134 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 -1.54525538e+01 -1.73096563e+01 5.83514599e+00 | -1.54525538e+01 -1.73096563e+01 5.83514599e+00 1 1.67636220e+01 1.99582320e+01 1.11468100e+01 | 1.67636220e+01 1.99582320e+01 1.11468100e+01 2 1.82003252e+01 -1.54927170e+01 -5.60273281e+00 | 1.82003252e+01 -1.54927170e+01 -5.60273281e+00 3 -1.95113934e+01 1.28441413e+01 -1.13792232e+01 | -1.95113934e+01 1.28441413e+01 -1.13792232e+01 4 -1.54525538e+01 -1.73096563e+01 5.83514599e+00 | -1.54525538e+01 -1.73096563e+01 5.83514599e+00 5 1.67636220e+01 1.99582320e+01 1.11468100e+01 | 1.67636220e+01 1.99582320e+01 1.11468100e+01 6 1.82003252e+01 -1.54927170e+01 -5.60273281e+00 | 1.82003252e+01 -1.54927170e+01 -5.60273281e+00 7 -1.95113934e+01 1.28441413e+01 -1.13792232e+01 | -1.95113934e+01 1.28441413e+01 -1.13792232e+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)) = 684.9980333731055 2^p V(r_1,...,r_N) = 684.998033373106 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 -2.14175968e+01 -4.53189589e+01 2.31393167e+01 | -2.14175968e+01 -4.53189589e+01 2.31393167e+01 1 3.24220318e+01 7.42753515e+01 -2.64575140e+00 | 3.24220318e+01 7.42753515e+01 -2.64575140e+00 2 7.41941924e+01 -1.22532437e+02 4.13814623e+01 | 7.41941924e+01 -1.22532437e+02 4.13814623e+01 3 -8.51986275e+01 9.35760443e+01 -6.18750276e+01 | -8.51986275e+01 9.35760443e+01 -6.18750276e+01 4 -2.14175968e+01 -4.53189589e+01 2.31393167e+01 | -2.14175968e+01 -4.53189589e+01 2.31393167e+01 5 3.24220318e+01 7.42753515e+01 -2.64575140e+00 | 3.24220318e+01 7.42753515e+01 -2.64575140e+00 6 7.41941924e+01 -1.22532437e+02 4.13814623e+01 | 7.41941924e+01 -1.22532437e+02 4.13814623e+01 7 -8.51986275e+01 9.35760443e+01 -6.18750276e+01 | -8.51986275e+01 9.35760443e+01 -6.18750276e+01 8 -2.14175968e+01 -4.53189589e+01 2.31393167e+01 | -2.14175968e+01 -4.53189589e+01 2.31393167e+01 9 3.24220318e+01 7.42753515e+01 -2.64575140e+00 | 3.24220318e+01 7.42753515e+01 -2.64575140e+00 10 7.41941924e+01 -1.22532437e+02 4.13814623e+01 | 7.41941924e+01 -1.22532437e+02 4.13814623e+01 11 -8.51986275e+01 9.35760443e+01 -6.18750276e+01 | -8.51986275e+01 9.35760443e+01 -6.18750276e+01 12 -2.14175968e+01 -4.53189589e+01 2.31393167e+01 | -2.14175968e+01 -4.53189589e+01 2.31393167e+01 13 3.24220318e+01 7.42753515e+01 -2.64575140e+00 | 3.24220318e+01 7.42753515e+01 -2.64575140e+00 14 7.41941924e+01 -1.22532437e+02 4.13814623e+01 | 7.41941924e+01 -1.22532437e+02 4.13814623e+01 15 -8.51986275e+01 9.35760443e+01 -6.18750276e+01 | -8.51986275e+01 9.35760443e+01 -6.18750276e+01 16 -2.14175968e+01 -4.53189589e+01 2.31393167e+01 | -2.14175968e+01 -4.53189589e+01 2.31393167e+01 17 3.24220318e+01 7.42753515e+01 -2.64575140e+00 | 3.24220318e+01 7.42753515e+01 -2.64575140e+00 18 7.41941924e+01 -1.22532437e+02 4.13814623e+01 | 7.41941924e+01 -1.22532437e+02 4.13814623e+01 19 -8.51986275e+01 9.35760443e+01 -6.18750276e+01 | -8.51986275e+01 9.35760443e+01 -6.18750276e+01 20 -2.14175968e+01 -4.53189589e+01 2.31393167e+01 | -2.14175968e+01 -4.53189589e+01 2.31393167e+01 21 3.24220318e+01 7.42753515e+01 -2.64575140e+00 | 3.24220318e+01 7.42753515e+01 -2.64575140e+00 22 7.41941924e+01 -1.22532437e+02 4.13814623e+01 | 7.41941924e+01 -1.22532437e+02 4.13814623e+01 23 -8.51986275e+01 9.35760443e+01 -6.18750276e+01 | -8.51986275e+01 9.35760443e+01 -6.18750276e+01 24 -2.14175968e+01 -4.53189589e+01 2.31393167e+01 | -2.14175968e+01 -4.53189589e+01 2.31393167e+01 25 3.24220318e+01 7.42753515e+01 -2.64575140e+00 | 3.24220318e+01 7.42753515e+01 -2.64575140e+00 26 7.41941924e+01 -1.22532437e+02 4.13814623e+01 | 7.41941924e+01 -1.22532437e+02 4.13814623e+01 27 -8.51986275e+01 9.35760443e+01 -6.18750276e+01 | -8.51986275e+01 9.35760443e+01 -6.18750276e+01 28 -2.14175968e+01 -4.53189589e+01 2.31393167e+01 | -2.14175968e+01 -4.53189589e+01 2.31393167e+01 29 3.24220318e+01 7.42753515e+01 -2.64575140e+00 | 3.24220318e+01 7.42753515e+01 -2.64575140e+00 30 7.41941924e+01 -1.22532437e+02 4.13814623e+01 | 7.41941924e+01 -1.22532437e+02 4.13814623e+01 31 -8.51986275e+01 9.35760443e+01 -6.18750276e+01 | -8.51986275e+01 9.35760443e+01 -6.18750276e+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)) = 334.2472423182461 2^p V(r_1,...,r_N) = 334.2472423182462 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 1.54881611e+01 -7.87782552e+01 -1.28199824e+02 | 1.54881611e+01 -7.87782552e+01 -1.28199824e+02 1 4.13785050e+01 6.56057386e+01 -4.54708267e+01 | 4.13785050e+01 6.56057386e+01 -4.54708267e+01 2 -7.77095592e+01 -6.39182555e+01 9.37916100e+01 | -7.77095592e+01 -6.39182555e+01 9.37916100e+01 3 2.08428931e+01 7.70907721e+01 7.98790409e+01 | 2.08428931e+01 7.70907721e+01 7.98790409e+01 4 1.54881611e+01 -7.87782552e+01 -1.28199824e+02 | 1.54881611e+01 -7.87782552e+01 -1.28199824e+02 5 4.13785050e+01 6.56057386e+01 -4.54708267e+01 | 4.13785050e+01 6.56057386e+01 -4.54708267e+01 6 -7.77095592e+01 -6.39182555e+01 9.37916100e+01 | -7.77095592e+01 -6.39182555e+01 9.37916100e+01 7 2.08428931e+01 7.70907721e+01 7.98790409e+01 | 2.08428931e+01 7.70907721e+01 7.98790409e+01 8 1.54881611e+01 -7.87782552e+01 -1.28199824e+02 | 1.54881611e+01 -7.87782552e+01 -1.28199824e+02 9 4.13785050e+01 6.56057386e+01 -4.54708267e+01 | 4.13785050e+01 6.56057386e+01 -4.54708267e+01 10 -7.77095592e+01 -6.39182555e+01 9.37916100e+01 | -7.77095592e+01 -6.39182555e+01 9.37916100e+01 11 2.08428931e+01 7.70907721e+01 7.98790409e+01 | 2.08428931e+01 7.70907721e+01 7.98790409e+01 12 1.54881611e+01 -7.87782552e+01 -1.28199824e+02 | 1.54881611e+01 -7.87782552e+01 -1.28199824e+02 13 4.13785050e+01 6.56057386e+01 -4.54708267e+01 | 4.13785050e+01 6.56057386e+01 -4.54708267e+01 14 -7.77095592e+01 -6.39182555e+01 9.37916100e+01 | -7.77095592e+01 -6.39182555e+01 9.37916100e+01 15 2.08428931e+01 7.70907721e+01 7.98790409e+01 | 2.08428931e+01 7.70907721e+01 7.98790409e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 436.453893339562 2^p V(r_1,...,r_N) = 436.45389333956166 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 -1.59821748e+02 -1.13428031e+02 2.16783012e+01 | -1.59821748e+02 -1.13428031e+02 2.16783012e+01 1 1.47082854e+02 1.74733858e+02 1.20106207e+02 | 1.47082854e+02 1.74733858e+02 1.20106207e+02 2 7.09625267e+01 -1.18225153e+02 -1.20137169e+02 | 7.09625267e+01 -1.18225153e+02 -1.20137169e+02 3 -5.82236326e+01 5.69193261e+01 -2.16473394e+01 | -5.82236326e+01 5.69193261e+01 -2.16473394e+01 4 -1.59821748e+02 -1.13428031e+02 2.16783012e+01 | -1.59821748e+02 -1.13428031e+02 2.16783012e+01 5 1.47082854e+02 1.74733858e+02 1.20106207e+02 | 1.47082854e+02 1.74733858e+02 1.20106207e+02 6 7.09625267e+01 -1.18225153e+02 -1.20137169e+02 | 7.09625267e+01 -1.18225153e+02 -1.20137169e+02 7 -5.82236326e+01 5.69193261e+01 -2.16473394e+01 | -5.82236326e+01 5.69193261e+01 -2.16473394e+01 8 -1.59821748e+02 -1.13428031e+02 2.16783012e+01 | -1.59821748e+02 -1.13428031e+02 2.16783012e+01 9 1.47082854e+02 1.74733858e+02 1.20106207e+02 | 1.47082854e+02 1.74733858e+02 1.20106207e+02 10 7.09625267e+01 -1.18225153e+02 -1.20137169e+02 | 7.09625267e+01 -1.18225153e+02 -1.20137169e+02 11 -5.82236326e+01 5.69193261e+01 -2.16473394e+01 | -5.82236326e+01 5.69193261e+01 -2.16473394e+01 12 -1.59821748e+02 -1.13428031e+02 2.16783012e+01 | -1.59821748e+02 -1.13428031e+02 2.16783012e+01 13 1.47082854e+02 1.74733858e+02 1.20106207e+02 | 1.47082854e+02 1.74733858e+02 1.20106207e+02 14 7.09625267e+01 -1.18225153e+02 -1.20137169e+02 | 7.09625267e+01 -1.18225153e+02 -1.20137169e+02 15 -5.82236326e+01 5.69193261e+01 -2.16473394e+01 | -5.82236326e+01 5.69193261e+01 -2.16473394e+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)) = 103.7741450683284 2^p V(r_1,...,r_N) = 103.77414506832842 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 2.43409223e+01 -8.46405721e+01 -9.45405524e+01 | 2.43409223e+01 -8.46405721e+01 -9.45405524e+01 1 -1.02857263e+01 4.92796521e+01 -1.91217795e+01 | -1.02857263e+01 4.92796521e+01 -1.91217795e+01 2 -5.10505507e+01 -7.00765860e+01 4.62437802e+01 | -5.10505507e+01 -7.00765860e+01 4.62437802e+01 3 3.69953547e+01 1.05437506e+02 6.74185518e+01 | 3.69953547e+01 1.05437506e+02 6.74185518e+01 4 2.43409223e+01 -8.46405721e+01 -9.45405524e+01 | 2.43409223e+01 -8.46405721e+01 -9.45405524e+01 5 -1.02857263e+01 4.92796521e+01 -1.91217795e+01 | -1.02857263e+01 4.92796521e+01 -1.91217795e+01 6 -5.10505507e+01 -7.00765860e+01 4.62437802e+01 | -5.10505507e+01 -7.00765860e+01 4.62437802e+01 7 3.69953547e+01 1.05437506e+02 6.74185518e+01 | 3.69953547e+01 1.05437506e+02 6.74185518e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 453.13683771426406 2^p V(r_1,...,r_N) = 453.13683771426395 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 -1.51072008e+02 -2.03975506e+02 1.63586416e+02 | -1.51072008e+02 -2.03975506e+02 1.63586416e+02 1 1.89523998e+02 3.02701847e+01 3.16374591e+01 | 1.89523998e+02 3.02701847e+01 3.16374591e+01 2 1.20853012e+02 3.55006358e+01 -1.26710821e+01 | 1.20853012e+02 3.55006358e+01 -1.26710821e+01 3 -1.59305003e+02 1.38204685e+02 -1.82552793e+02 | -1.59305003e+02 1.38204685e+02 -1.82552793e+02 4 -1.51072008e+02 -2.03975506e+02 1.63586416e+02 | -1.51072008e+02 -2.03975506e+02 1.63586416e+02 5 1.89523998e+02 3.02701847e+01 3.16374591e+01 | 1.89523998e+02 3.02701847e+01 3.16374591e+01 6 1.20853012e+02 3.55006358e+01 -1.26710821e+01 | 1.20853012e+02 3.55006358e+01 -1.26710821e+01 7 -1.59305003e+02 1.38204685e+02 -1.82552793e+02 | -1.59305003e+02 1.38204685e+02 -1.82552793e+02 8 -1.51072008e+02 -2.03975506e+02 1.63586416e+02 | -1.51072008e+02 -2.03975506e+02 1.63586416e+02 9 1.89523998e+02 3.02701847e+01 3.16374591e+01 | 1.89523998e+02 3.02701847e+01 3.16374591e+01 10 1.20853012e+02 3.55006358e+01 -1.26710821e+01 | 1.20853012e+02 3.55006358e+01 -1.26710821e+01 11 -1.59305003e+02 1.38204685e+02 -1.82552793e+02 | -1.59305003e+02 1.38204685e+02 -1.82552793e+02 12 -1.51072008e+02 -2.03975506e+02 1.63586416e+02 | -1.51072008e+02 -2.03975506e+02 1.63586416e+02 13 1.89523998e+02 3.02701847e+01 3.16374591e+01 | 1.89523998e+02 3.02701847e+01 3.16374591e+01 14 1.20853012e+02 3.55006358e+01 -1.26710821e+01 | 1.20853012e+02 3.55006358e+01 -1.26710821e+01 15 -1.59305003e+02 1.38204685e+02 -1.82552793e+02 | -1.59305003e+02 1.38204685e+02 -1.82552793e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 252.00864076791046 2^p V(r_1,...,r_N) = 252.00864076791038 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 -2.50004486e+02 -5.16735191e+01 -2.41524860e+02 | -2.50004486e+02 -5.16735191e+01 -2.41524860e+02 1 1.03242330e+02 -1.21800116e+01 -9.95848805e+01 | 1.03242330e+02 -1.21800116e+01 -9.95848805e+01 2 2.23531892e+02 7.99983629e+00 2.99019516e+02 | 2.23531892e+02 7.99983629e+00 2.99019516e+02 3 -7.67697364e+01 5.58536944e+01 4.20902247e+01 | -7.67697364e+01 5.58536944e+01 4.20902247e+01 4 -2.50004486e+02 -5.16735191e+01 -2.41524860e+02 | -2.50004486e+02 -5.16735191e+01 -2.41524860e+02 5 1.03242330e+02 -1.21800116e+01 -9.95848805e+01 | 1.03242330e+02 -1.21800116e+01 -9.95848805e+01 6 2.23531892e+02 7.99983629e+00 2.99019516e+02 | 2.23531892e+02 7.99983629e+00 2.99019516e+02 7 -7.67697364e+01 5.58536944e+01 4.20902247e+01 | -7.67697364e+01 5.58536944e+01 4.20902247e+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)) = 93.63691154236511 2^p V(r_1,...,r_N) = 93.63691154236514 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 -1.54132549e+01 -4.67044204e+01 3.73719607e+01 | -1.54132549e+01 -4.67044204e+01 3.73719607e+01 1 6.07030237e+01 -4.03727384e+01 3.26757946e+01 | 6.07030237e+01 -4.03727384e+01 3.26757946e+01 2 9.29409815e+01 -3.95690046e+01 1.85959072e+01 | 9.29409815e+01 -3.95690046e+01 1.85959072e+01 3 -1.38230750e+02 1.26646163e+02 -8.86436625e+01 | -1.38230750e+02 1.26646163e+02 -8.86436625e+01 4 -1.54132549e+01 -4.67044204e+01 3.73719607e+01 | -1.54132549e+01 -4.67044204e+01 3.73719607e+01 5 6.07030237e+01 -4.03727384e+01 3.26757946e+01 | 6.07030237e+01 -4.03727384e+01 3.26757946e+01 6 9.29409815e+01 -3.95690046e+01 1.85959072e+01 | 9.29409815e+01 -3.95690046e+01 1.85959072e+01 7 -1.38230750e+02 1.26646163e+02 -8.86436625e+01 | -1.38230750e+02 1.26646163e+02 -8.86436625e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = TTT (Configuration in file "config-AlCuFeMgSi-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)) = 1698.2973731846541 2^p V(r_1,...,r_N) = 1698.2973731846498 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 | -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 1 -7.00051422e+01 7.44710716e+01 3.52088702e+01 | -7.00051422e+01 7.44710716e+01 3.52088702e+01 2 -6.61725742e+01 1.91982662e+01 9.63753434e+00 | -6.61725742e+01 1.91982662e+01 9.63753434e+00 3 -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 | -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 4 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 | 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 5 -2.62491018e+00 -1.42019210e+01 4.77661074e+00 | -2.62491018e+00 -1.42019210e+01 4.77661074e+00 6 2.06625940e+01 4.98457154e+00 1.92787492e+01 | 2.06625940e+01 4.98457154e+00 1.92787492e+01 7 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 | 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 8 5.66817720e+00 -1.32810082e+01 1.74489829e+01 | 5.66817720e+00 -1.32810082e+01 1.74489829e+01 9 -5.61551896e+01 -3.92013425e+01 5.19067170e+00 | -5.61551896e+01 -3.92013425e+01 5.19067170e+00 10 -3.19875926e+01 2.42560889e+01 -1.02057800e+01 | -3.19875926e+01 2.42560889e+01 -1.02057800e+01 11 4.60251327e+01 1.42530239e+01 -2.40644270e+01 | 4.60251327e+01 1.42530239e+01 -2.40644270e+01 12 -1.22561926e+01 6.73580897e+00 -1.52615432e+01 | -1.22561926e+01 6.73580897e+00 -1.52615432e+01 13 -2.60829935e+00 -1.83943658e+01 2.69800599e+01 | -2.60829935e+00 -1.83943658e+01 2.69800599e+01 14 3.42589486e+00 -1.63434545e+01 2.90561813e+00 | 3.42589486e+00 -1.63434545e+01 2.90561813e+00 15 2.14293341e+01 2.81543979e+01 1.09749826e+01 | 2.14293341e+01 2.81543979e+01 1.09749826e+01 16 -2.76218974e+01 9.30449844e+00 7.11798653e+00 | -2.76218974e+01 9.30449844e+00 7.11798653e+00 17 5.38095545e+01 4.15040846e+00 -4.96294040e+01 | 5.38095545e+01 4.15040846e+00 -4.96294040e+01 18 -3.08081001e-01 -4.22928524e+00 2.05592962e+00 | -3.08081001e-01 -4.22928524e+00 2.05592962e+00 19 -8.61356323e+01 -2.78363589e+01 4.91817116e+01 | -8.61356323e+01 -2.78363589e+01 4.91817116e+01 20 4.20213724e+00 -3.42103521e+00 1.50989973e+01 | 4.20213724e+00 -3.42103521e+00 1.50989973e+01 21 -1.13803238e+01 2.00397991e+00 -5.72074668e+00 | -1.13803238e+01 2.00397991e+00 -5.72074668e+00 22 3.43852017e+01 4.55207653e+01 -8.64369513e+00 | 3.43852017e+01 4.55207653e+01 -8.64369513e+00 23 -7.45548145e+00 4.90126060e+00 4.06468499e+00 | -7.45548145e+00 4.90126060e+00 4.06468499e+00 24 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 | 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 25 8.46903689e+00 -2.57828692e+00 4.90502345e+00 | 8.46903689e+00 -2.57828692e+00 4.90502345e+00 26 2.95056485e+01 2.13941561e+01 1.02838011e+01 | 2.95056485e+01 2.13941561e+01 1.02838011e+01 27 2.09164678e+01 2.19636926e+00 1.47863066e+01 | 2.09164678e+01 2.19636926e+00 1.47863066e+01 28 9.87051561e+00 9.25876738e+00 9.10517166e+00 | 9.87051561e+00 9.25876738e+00 9.10517166e+00 29 -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 | -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 30 -8.22162653e+00 5.75628174e+00 -1.43146577e+01 | -8.22162653e+00 5.75628174e+00 -1.43146577e+01 31 -1.22092372e+01 -1.53496361e+01 1.96216889e+00 | -1.22092372e+01 -1.53496361e+01 1.96216889e+00 32 -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 | -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 33 -7.00051422e+01 7.44710716e+01 3.52088702e+01 | -7.00051422e+01 7.44710716e+01 3.52088702e+01 34 -6.61725742e+01 1.91982662e+01 9.63753434e+00 | -6.61725742e+01 1.91982662e+01 9.63753434e+00 35 -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 | -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 36 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 | 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 37 -2.62491018e+00 -1.42019210e+01 4.77661074e+00 | -2.62491018e+00 -1.42019210e+01 4.77661074e+00 38 2.06625940e+01 4.98457154e+00 1.92787492e+01 | 2.06625940e+01 4.98457154e+00 1.92787492e+01 39 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 | 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 40 5.66817720e+00 -1.32810082e+01 1.74489829e+01 | 5.66817720e+00 -1.32810082e+01 1.74489829e+01 41 -5.61551896e+01 -3.92013425e+01 5.19067170e+00 | -5.61551896e+01 -3.92013425e+01 5.19067170e+00 42 -3.19875926e+01 2.42560889e+01 -1.02057800e+01 | -3.19875926e+01 2.42560889e+01 -1.02057800e+01 43 4.60251327e+01 1.42530239e+01 -2.40644270e+01 | 4.60251327e+01 1.42530239e+01 -2.40644270e+01 44 -1.22561926e+01 6.73580897e+00 -1.52615432e+01 | -1.22561926e+01 6.73580897e+00 -1.52615432e+01 45 -2.60829935e+00 -1.83943658e+01 2.69800599e+01 | -2.60829935e+00 -1.83943658e+01 2.69800599e+01 46 3.42589486e+00 -1.63434545e+01 2.90561813e+00 | 3.42589486e+00 -1.63434545e+01 2.90561813e+00 47 2.14293341e+01 2.81543979e+01 1.09749826e+01 | 2.14293341e+01 2.81543979e+01 1.09749826e+01 48 -2.76218974e+01 9.30449844e+00 7.11798653e+00 | -2.76218974e+01 9.30449844e+00 7.11798653e+00 49 5.38095545e+01 4.15040846e+00 -4.96294040e+01 | 5.38095545e+01 4.15040846e+00 -4.96294040e+01 50 -3.08081001e-01 -4.22928524e+00 2.05592962e+00 | -3.08081001e-01 -4.22928524e+00 2.05592962e+00 51 -8.61356323e+01 -2.78363589e+01 4.91817116e+01 | -8.61356323e+01 -2.78363589e+01 4.91817116e+01 52 4.20213724e+00 -3.42103521e+00 1.50989973e+01 | 4.20213724e+00 -3.42103521e+00 1.50989973e+01 53 -1.13803238e+01 2.00397991e+00 -5.72074668e+00 | -1.13803238e+01 2.00397991e+00 -5.72074668e+00 54 3.43852017e+01 4.55207653e+01 -8.64369513e+00 | 3.43852017e+01 4.55207653e+01 -8.64369513e+00 55 -7.45548145e+00 4.90126060e+00 4.06468499e+00 | -7.45548145e+00 4.90126060e+00 4.06468499e+00 56 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 | 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 57 8.46903689e+00 -2.57828692e+00 4.90502345e+00 | 8.46903689e+00 -2.57828692e+00 4.90502345e+00 58 2.95056485e+01 2.13941561e+01 1.02838011e+01 | 2.95056485e+01 2.13941561e+01 1.02838011e+01 59 2.09164678e+01 2.19636926e+00 1.47863066e+01 | 2.09164678e+01 2.19636926e+00 1.47863066e+01 60 9.87051561e+00 9.25876738e+00 9.10517166e+00 | 9.87051561e+00 9.25876738e+00 9.10517166e+00 61 -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 | -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 62 -8.22162653e+00 5.75628174e+00 -1.43146577e+01 | -8.22162653e+00 5.75628174e+00 -1.43146577e+01 63 -1.22092372e+01 -1.53496361e+01 1.96216889e+00 | -1.22092372e+01 -1.53496361e+01 1.96216889e+00 64 -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 | -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 65 -7.00051422e+01 7.44710716e+01 3.52088702e+01 | -7.00051422e+01 7.44710716e+01 3.52088702e+01 66 -6.61725742e+01 1.91982662e+01 9.63753434e+00 | -6.61725742e+01 1.91982662e+01 9.63753434e+00 67 -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 | -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 68 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 | 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 69 -2.62491018e+00 -1.42019210e+01 4.77661074e+00 | -2.62491018e+00 -1.42019210e+01 4.77661074e+00 70 2.06625940e+01 4.98457154e+00 1.92787492e+01 | 2.06625940e+01 4.98457154e+00 1.92787492e+01 71 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 | 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 72 5.66817720e+00 -1.32810082e+01 1.74489829e+01 | 5.66817720e+00 -1.32810082e+01 1.74489829e+01 73 -5.61551896e+01 -3.92013425e+01 5.19067170e+00 | -5.61551896e+01 -3.92013425e+01 5.19067170e+00 74 -3.19875926e+01 2.42560889e+01 -1.02057800e+01 | -3.19875926e+01 2.42560889e+01 -1.02057800e+01 75 4.60251327e+01 1.42530239e+01 -2.40644270e+01 | 4.60251327e+01 1.42530239e+01 -2.40644270e+01 76 -1.22561926e+01 6.73580897e+00 -1.52615432e+01 | -1.22561926e+01 6.73580897e+00 -1.52615432e+01 77 -2.60829935e+00 -1.83943658e+01 2.69800599e+01 | -2.60829935e+00 -1.83943658e+01 2.69800599e+01 78 3.42589486e+00 -1.63434545e+01 2.90561813e+00 | 3.42589486e+00 -1.63434545e+01 2.90561813e+00 79 2.14293341e+01 2.81543979e+01 1.09749826e+01 | 2.14293341e+01 2.81543979e+01 1.09749826e+01 80 -2.76218974e+01 9.30449844e+00 7.11798653e+00 | -2.76218974e+01 9.30449844e+00 7.11798653e+00 81 5.38095545e+01 4.15040846e+00 -4.96294040e+01 | 5.38095545e+01 4.15040846e+00 -4.96294040e+01 82 -3.08081001e-01 -4.22928524e+00 2.05592962e+00 | -3.08081001e-01 -4.22928524e+00 2.05592962e+00 83 -8.61356323e+01 -2.78363589e+01 4.91817116e+01 | -8.61356323e+01 -2.78363589e+01 4.91817116e+01 84 4.20213724e+00 -3.42103521e+00 1.50989973e+01 | 4.20213724e+00 -3.42103521e+00 1.50989973e+01 85 -1.13803238e+01 2.00397991e+00 -5.72074668e+00 | -1.13803238e+01 2.00397991e+00 -5.72074668e+00 86 3.43852017e+01 4.55207653e+01 -8.64369513e+00 | 3.43852017e+01 4.55207653e+01 -8.64369513e+00 87 -7.45548145e+00 4.90126060e+00 4.06468499e+00 | -7.45548145e+00 4.90126060e+00 4.06468499e+00 88 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 | 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 89 8.46903689e+00 -2.57828692e+00 4.90502345e+00 | 8.46903689e+00 -2.57828692e+00 4.90502345e+00 90 2.95056485e+01 2.13941561e+01 1.02838011e+01 | 2.95056485e+01 2.13941561e+01 1.02838011e+01 91 2.09164678e+01 2.19636926e+00 1.47863066e+01 | 2.09164678e+01 2.19636926e+00 1.47863066e+01 92 9.87051561e+00 9.25876738e+00 9.10517166e+00 | 9.87051561e+00 9.25876738e+00 9.10517166e+00 93 -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 | -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 94 -8.22162653e+00 5.75628174e+00 -1.43146577e+01 | -8.22162653e+00 5.75628174e+00 -1.43146577e+01 95 -1.22092372e+01 -1.53496361e+01 1.96216889e+00 | -1.22092372e+01 -1.53496361e+01 1.96216889e+00 96 -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 | -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 97 -7.00051422e+01 7.44710716e+01 3.52088702e+01 | -7.00051422e+01 7.44710716e+01 3.52088702e+01 98 -6.61725742e+01 1.91982662e+01 9.63753434e+00 | -6.61725742e+01 1.91982662e+01 9.63753434e+00 99 -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 | -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 100 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 | 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 101 -2.62491018e+00 -1.42019210e+01 4.77661074e+00 | -2.62491018e+00 -1.42019210e+01 4.77661074e+00 102 2.06625940e+01 4.98457154e+00 1.92787492e+01 | 2.06625940e+01 4.98457154e+00 1.92787492e+01 103 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 | 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 104 5.66817720e+00 -1.32810082e+01 1.74489829e+01 | 5.66817720e+00 -1.32810082e+01 1.74489829e+01 105 -5.61551896e+01 -3.92013425e+01 5.19067170e+00 | -5.61551896e+01 -3.92013425e+01 5.19067170e+00 106 -3.19875926e+01 2.42560889e+01 -1.02057800e+01 | -3.19875926e+01 2.42560889e+01 -1.02057800e+01 107 4.60251327e+01 1.42530239e+01 -2.40644270e+01 | 4.60251327e+01 1.42530239e+01 -2.40644270e+01 108 -1.22561926e+01 6.73580897e+00 -1.52615432e+01 | -1.22561926e+01 6.73580897e+00 -1.52615432e+01 109 -2.60829935e+00 -1.83943658e+01 2.69800599e+01 | -2.60829935e+00 -1.83943658e+01 2.69800599e+01 110 3.42589486e+00 -1.63434545e+01 2.90561813e+00 | 3.42589486e+00 -1.63434545e+01 2.90561813e+00 111 2.14293341e+01 2.81543979e+01 1.09749826e+01 | 2.14293341e+01 2.81543979e+01 1.09749826e+01 112 -2.76218974e+01 9.30449844e+00 7.11798653e+00 | -2.76218974e+01 9.30449844e+00 7.11798653e+00 113 5.38095545e+01 4.15040846e+00 -4.96294040e+01 | 5.38095545e+01 4.15040846e+00 -4.96294040e+01 114 -3.08081001e-01 -4.22928524e+00 2.05592962e+00 | -3.08081001e-01 -4.22928524e+00 2.05592962e+00 115 -8.61356323e+01 -2.78363589e+01 4.91817116e+01 | -8.61356323e+01 -2.78363589e+01 4.91817116e+01 116 4.20213724e+00 -3.42103521e+00 1.50989973e+01 | 4.20213724e+00 -3.42103521e+00 1.50989973e+01 117 -1.13803238e+01 2.00397991e+00 -5.72074668e+00 | -1.13803238e+01 2.00397991e+00 -5.72074668e+00 118 3.43852017e+01 4.55207653e+01 -8.64369513e+00 | 3.43852017e+01 4.55207653e+01 -8.64369513e+00 119 -7.45548145e+00 4.90126060e+00 4.06468499e+00 | -7.45548145e+00 4.90126060e+00 4.06468499e+00 120 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 | 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 121 8.46903689e+00 -2.57828692e+00 4.90502345e+00 | 8.46903689e+00 -2.57828692e+00 4.90502345e+00 122 2.95056485e+01 2.13941561e+01 1.02838011e+01 | 2.95056485e+01 2.13941561e+01 1.02838011e+01 123 2.09164678e+01 2.19636926e+00 1.47863066e+01 | 2.09164678e+01 2.19636926e+00 1.47863066e+01 124 9.87051561e+00 9.25876738e+00 9.10517166e+00 | 9.87051561e+00 9.25876738e+00 9.10517166e+00 125 -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 | -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 126 -8.22162653e+00 5.75628174e+00 -1.43146577e+01 | -8.22162653e+00 5.75628174e+00 -1.43146577e+01 127 -1.22092372e+01 -1.53496361e+01 1.96216889e+00 | -1.22092372e+01 -1.53496361e+01 1.96216889e+00 128 -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 | -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 129 -7.00051422e+01 7.44710716e+01 3.52088702e+01 | -7.00051422e+01 7.44710716e+01 3.52088702e+01 130 -6.61725742e+01 1.91982662e+01 9.63753434e+00 | -6.61725742e+01 1.91982662e+01 9.63753434e+00 131 -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 | -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 132 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 | 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 133 -2.62491018e+00 -1.42019210e+01 4.77661074e+00 | -2.62491018e+00 -1.42019210e+01 4.77661074e+00 134 2.06625940e+01 4.98457154e+00 1.92787492e+01 | 2.06625940e+01 4.98457154e+00 1.92787492e+01 135 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 | 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 136 5.66817720e+00 -1.32810082e+01 1.74489829e+01 | 5.66817720e+00 -1.32810082e+01 1.74489829e+01 137 -5.61551896e+01 -3.92013425e+01 5.19067170e+00 | -5.61551896e+01 -3.92013425e+01 5.19067170e+00 138 -3.19875926e+01 2.42560889e+01 -1.02057800e+01 | -3.19875926e+01 2.42560889e+01 -1.02057800e+01 139 4.60251327e+01 1.42530239e+01 -2.40644270e+01 | 4.60251327e+01 1.42530239e+01 -2.40644270e+01 140 -1.22561926e+01 6.73580897e+00 -1.52615432e+01 | -1.22561926e+01 6.73580897e+00 -1.52615432e+01 141 -2.60829935e+00 -1.83943658e+01 2.69800599e+01 | -2.60829935e+00 -1.83943658e+01 2.69800599e+01 142 3.42589486e+00 -1.63434545e+01 2.90561813e+00 | 3.42589486e+00 -1.63434545e+01 2.90561813e+00 143 2.14293341e+01 2.81543979e+01 1.09749826e+01 | 2.14293341e+01 2.81543979e+01 1.09749826e+01 144 -2.76218974e+01 9.30449844e+00 7.11798653e+00 | -2.76218974e+01 9.30449844e+00 7.11798653e+00 145 5.38095545e+01 4.15040846e+00 -4.96294040e+01 | 5.38095545e+01 4.15040846e+00 -4.96294040e+01 146 -3.08081001e-01 -4.22928524e+00 2.05592962e+00 | -3.08081001e-01 -4.22928524e+00 2.05592962e+00 147 -8.61356323e+01 -2.78363589e+01 4.91817116e+01 | -8.61356323e+01 -2.78363589e+01 4.91817116e+01 148 4.20213724e+00 -3.42103521e+00 1.50989973e+01 | 4.20213724e+00 -3.42103521e+00 1.50989973e+01 149 -1.13803238e+01 2.00397991e+00 -5.72074668e+00 | -1.13803238e+01 2.00397991e+00 -5.72074668e+00 150 3.43852017e+01 4.55207653e+01 -8.64369513e+00 | 3.43852017e+01 4.55207653e+01 -8.64369513e+00 151 -7.45548145e+00 4.90126060e+00 4.06468499e+00 | -7.45548145e+00 4.90126060e+00 4.06468499e+00 152 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 | 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 153 8.46903689e+00 -2.57828692e+00 4.90502345e+00 | 8.46903689e+00 -2.57828692e+00 4.90502345e+00 154 2.95056485e+01 2.13941561e+01 1.02838011e+01 | 2.95056485e+01 2.13941561e+01 1.02838011e+01 155 2.09164678e+01 2.19636926e+00 1.47863066e+01 | 2.09164678e+01 2.19636926e+00 1.47863066e+01 156 9.87051561e+00 9.25876738e+00 9.10517166e+00 | 9.87051561e+00 9.25876738e+00 9.10517166e+00 157 -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 | -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 158 -8.22162653e+00 5.75628174e+00 -1.43146577e+01 | -8.22162653e+00 5.75628174e+00 -1.43146577e+01 159 -1.22092372e+01 -1.53496361e+01 1.96216889e+00 | -1.22092372e+01 -1.53496361e+01 1.96216889e+00 160 -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 | -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 161 -7.00051422e+01 7.44710716e+01 3.52088702e+01 | -7.00051422e+01 7.44710716e+01 3.52088702e+01 162 -6.61725742e+01 1.91982662e+01 9.63753434e+00 | -6.61725742e+01 1.91982662e+01 9.63753434e+00 163 -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 | -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 164 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 | 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 165 -2.62491018e+00 -1.42019210e+01 4.77661074e+00 | -2.62491018e+00 -1.42019210e+01 4.77661074e+00 166 2.06625940e+01 4.98457154e+00 1.92787492e+01 | 2.06625940e+01 4.98457154e+00 1.92787492e+01 167 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 | 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 168 5.66817720e+00 -1.32810082e+01 1.74489829e+01 | 5.66817720e+00 -1.32810082e+01 1.74489829e+01 169 -5.61551896e+01 -3.92013425e+01 5.19067170e+00 | -5.61551896e+01 -3.92013425e+01 5.19067170e+00 170 -3.19875926e+01 2.42560889e+01 -1.02057800e+01 | -3.19875926e+01 2.42560889e+01 -1.02057800e+01 171 4.60251327e+01 1.42530239e+01 -2.40644270e+01 | 4.60251327e+01 1.42530239e+01 -2.40644270e+01 172 -1.22561926e+01 6.73580897e+00 -1.52615432e+01 | -1.22561926e+01 6.73580897e+00 -1.52615432e+01 173 -2.60829935e+00 -1.83943658e+01 2.69800599e+01 | -2.60829935e+00 -1.83943658e+01 2.69800599e+01 174 3.42589486e+00 -1.63434545e+01 2.90561813e+00 | 3.42589486e+00 -1.63434545e+01 2.90561813e+00 175 2.14293341e+01 2.81543979e+01 1.09749826e+01 | 2.14293341e+01 2.81543979e+01 1.09749826e+01 176 -2.76218974e+01 9.30449844e+00 7.11798653e+00 | -2.76218974e+01 9.30449844e+00 7.11798653e+00 177 5.38095545e+01 4.15040846e+00 -4.96294040e+01 | 5.38095545e+01 4.15040846e+00 -4.96294040e+01 178 -3.08081001e-01 -4.22928524e+00 2.05592962e+00 | -3.08081001e-01 -4.22928524e+00 2.05592962e+00 179 -8.61356323e+01 -2.78363589e+01 4.91817116e+01 | -8.61356323e+01 -2.78363589e+01 4.91817116e+01 180 4.20213724e+00 -3.42103521e+00 1.50989973e+01 | 4.20213724e+00 -3.42103521e+00 1.50989973e+01 181 -1.13803238e+01 2.00397991e+00 -5.72074668e+00 | -1.13803238e+01 2.00397991e+00 -5.72074668e+00 182 3.43852017e+01 4.55207653e+01 -8.64369513e+00 | 3.43852017e+01 4.55207653e+01 -8.64369513e+00 183 -7.45548145e+00 4.90126060e+00 4.06468499e+00 | -7.45548145e+00 4.90126060e+00 4.06468499e+00 184 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 | 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 185 8.46903689e+00 -2.57828692e+00 4.90502345e+00 | 8.46903689e+00 -2.57828692e+00 4.90502345e+00 186 2.95056485e+01 2.13941561e+01 1.02838011e+01 | 2.95056485e+01 2.13941561e+01 1.02838011e+01 187 2.09164678e+01 2.19636926e+00 1.47863066e+01 | 2.09164678e+01 2.19636926e+00 1.47863066e+01 188 9.87051561e+00 9.25876738e+00 9.10517166e+00 | 9.87051561e+00 9.25876738e+00 9.10517166e+00 189 -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 | -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 190 -8.22162653e+00 5.75628174e+00 -1.43146577e+01 | -8.22162653e+00 5.75628174e+00 -1.43146577e+01 191 -1.22092372e+01 -1.53496361e+01 1.96216889e+00 | -1.22092372e+01 -1.53496361e+01 1.96216889e+00 192 -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 | -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 193 -7.00051422e+01 7.44710716e+01 3.52088702e+01 | -7.00051422e+01 7.44710716e+01 3.52088702e+01 194 -6.61725742e+01 1.91982662e+01 9.63753434e+00 | -6.61725742e+01 1.91982662e+01 9.63753434e+00 195 -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 | -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 196 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 | 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 197 -2.62491018e+00 -1.42019210e+01 4.77661074e+00 | -2.62491018e+00 -1.42019210e+01 4.77661074e+00 198 2.06625940e+01 4.98457154e+00 1.92787492e+01 | 2.06625940e+01 4.98457154e+00 1.92787492e+01 199 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 | 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 200 5.66817720e+00 -1.32810082e+01 1.74489829e+01 | 5.66817720e+00 -1.32810082e+01 1.74489829e+01 201 -5.61551896e+01 -3.92013425e+01 5.19067170e+00 | -5.61551896e+01 -3.92013425e+01 5.19067170e+00 202 -3.19875926e+01 2.42560889e+01 -1.02057800e+01 | -3.19875926e+01 2.42560889e+01 -1.02057800e+01 203 4.60251327e+01 1.42530239e+01 -2.40644270e+01 | 4.60251327e+01 1.42530239e+01 -2.40644270e+01 204 -1.22561926e+01 6.73580897e+00 -1.52615432e+01 | -1.22561926e+01 6.73580897e+00 -1.52615432e+01 205 -2.60829935e+00 -1.83943658e+01 2.69800599e+01 | -2.60829935e+00 -1.83943658e+01 2.69800599e+01 206 3.42589486e+00 -1.63434545e+01 2.90561813e+00 | 3.42589486e+00 -1.63434545e+01 2.90561813e+00 207 2.14293341e+01 2.81543979e+01 1.09749826e+01 | 2.14293341e+01 2.81543979e+01 1.09749826e+01 208 -2.76218974e+01 9.30449844e+00 7.11798653e+00 | -2.76218974e+01 9.30449844e+00 7.11798653e+00 209 5.38095545e+01 4.15040846e+00 -4.96294040e+01 | 5.38095545e+01 4.15040846e+00 -4.96294040e+01 210 -3.08081001e-01 -4.22928524e+00 2.05592962e+00 | -3.08081001e-01 -4.22928524e+00 2.05592962e+00 211 -8.61356323e+01 -2.78363589e+01 4.91817116e+01 | -8.61356323e+01 -2.78363589e+01 4.91817116e+01 212 4.20213724e+00 -3.42103521e+00 1.50989973e+01 | 4.20213724e+00 -3.42103521e+00 1.50989973e+01 213 -1.13803238e+01 2.00397991e+00 -5.72074668e+00 | -1.13803238e+01 2.00397991e+00 -5.72074668e+00 214 3.43852017e+01 4.55207653e+01 -8.64369513e+00 | 3.43852017e+01 4.55207653e+01 -8.64369513e+00 215 -7.45548145e+00 4.90126060e+00 4.06468499e+00 | -7.45548145e+00 4.90126060e+00 4.06468499e+00 216 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 | 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 217 8.46903689e+00 -2.57828692e+00 4.90502345e+00 | 8.46903689e+00 -2.57828692e+00 4.90502345e+00 218 2.95056485e+01 2.13941561e+01 1.02838011e+01 | 2.95056485e+01 2.13941561e+01 1.02838011e+01 219 2.09164678e+01 2.19636926e+00 1.47863066e+01 | 2.09164678e+01 2.19636926e+00 1.47863066e+01 220 9.87051561e+00 9.25876738e+00 9.10517166e+00 | 9.87051561e+00 9.25876738e+00 9.10517166e+00 221 -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 | -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 222 -8.22162653e+00 5.75628174e+00 -1.43146577e+01 | -8.22162653e+00 5.75628174e+00 -1.43146577e+01 223 -1.22092372e+01 -1.53496361e+01 1.96216889e+00 | -1.22092372e+01 -1.53496361e+01 1.96216889e+00 224 -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 | -8.80019319e+00 -4.25954214e+00 -6.89116833e+00 225 -7.00051422e+01 7.44710716e+01 3.52088702e+01 | -7.00051422e+01 7.44710716e+01 3.52088702e+01 226 -6.61725742e+01 1.91982662e+01 9.63753434e+00 | -6.61725742e+01 1.91982662e+01 9.63753434e+00 227 -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 | -1.07249088e+01 -5.44355363e+00 -8.30312537e+00 228 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 | 1.86738554e+02 -7.05333210e+01 -5.90810298e+01 229 -2.62491018e+00 -1.42019210e+01 4.77661074e+00 | -2.62491018e+00 -1.42019210e+01 4.77661074e+00 230 2.06625940e+01 4.98457154e+00 1.92787492e+01 | 2.06625940e+01 4.98457154e+00 1.92787492e+01 231 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 | 1.89238325e+01 -2.21520730e+01 -7.12475973e+00 232 5.66817720e+00 -1.32810082e+01 1.74489829e+01 | 5.66817720e+00 -1.32810082e+01 1.74489829e+01 233 -5.61551896e+01 -3.92013425e+01 5.19067170e+00 | -5.61551896e+01 -3.92013425e+01 5.19067170e+00 234 -3.19875926e+01 2.42560889e+01 -1.02057800e+01 | -3.19875926e+01 2.42560889e+01 -1.02057800e+01 235 4.60251327e+01 1.42530239e+01 -2.40644270e+01 | 4.60251327e+01 1.42530239e+01 -2.40644270e+01 236 -1.22561926e+01 6.73580897e+00 -1.52615432e+01 | -1.22561926e+01 6.73580897e+00 -1.52615432e+01 237 -2.60829935e+00 -1.83943658e+01 2.69800599e+01 | -2.60829935e+00 -1.83943658e+01 2.69800599e+01 238 3.42589486e+00 -1.63434545e+01 2.90561813e+00 | 3.42589486e+00 -1.63434545e+01 2.90561813e+00 239 2.14293341e+01 2.81543979e+01 1.09749826e+01 | 2.14293341e+01 2.81543979e+01 1.09749826e+01 240 -2.76218974e+01 9.30449844e+00 7.11798653e+00 | -2.76218974e+01 9.30449844e+00 7.11798653e+00 241 5.38095545e+01 4.15040846e+00 -4.96294040e+01 | 5.38095545e+01 4.15040846e+00 -4.96294040e+01 242 -3.08081001e-01 -4.22928524e+00 2.05592962e+00 | -3.08081001e-01 -4.22928524e+00 2.05592962e+00 243 -8.61356323e+01 -2.78363589e+01 4.91817116e+01 | -8.61356323e+01 -2.78363589e+01 4.91817116e+01 244 4.20213724e+00 -3.42103521e+00 1.50989973e+01 | 4.20213724e+00 -3.42103521e+00 1.50989973e+01 245 -1.13803238e+01 2.00397991e+00 -5.72074668e+00 | -1.13803238e+01 2.00397991e+00 -5.72074668e+00 246 3.43852017e+01 4.55207653e+01 -8.64369513e+00 | 3.43852017e+01 4.55207653e+01 -8.64369513e+00 247 -7.45548145e+00 4.90126060e+00 4.06468499e+00 | -7.45548145e+00 4.90126060e+00 4.06468499e+00 248 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 | 3.07745369e+00 -5.95448058e+00 -1.11141254e+01 249 8.46903689e+00 -2.57828692e+00 4.90502345e+00 | 8.46903689e+00 -2.57828692e+00 4.90502345e+00 250 2.95056485e+01 2.13941561e+01 1.02838011e+01 | 2.95056485e+01 2.13941561e+01 1.02838011e+01 251 2.09164678e+01 2.19636926e+00 1.47863066e+01 | 2.09164678e+01 2.19636926e+00 1.47863066e+01 252 9.87051561e+00 9.25876738e+00 9.10517166e+00 | 9.87051561e+00 9.25876738e+00 9.10517166e+00 253 -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 | -5.24422524e+01 -1.33600516e+01 -3.06093989e+01 254 -8.22162653e+00 5.75628174e+00 -1.43146577e+01 | -8.22162653e+00 5.75628174e+00 -1.43146577e+01 255 -1.22092372e+01 -1.53496361e+01 1.96216889e+00 | -1.22092372e+01 -1.53496361e+01 1.96216889e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = TTF (Configuration in file "config-AlCuFeMgSi-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)) = 692.0180063951212 2^p V(r_1,...,r_N) = 692.01800639512 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 -4.16409144e+01 -5.20086814e+01 -2.39518028e+01 | -4.16409144e+01 -5.20086814e+01 -2.39518028e+01 1 5.37413766e+01 4.58056766e+01 -2.43623941e+01 | 5.37413766e+01 4.58056766e+01 -2.43623941e+01 2 -2.79293098e+01 -2.53697294e+01 1.15361787e+01 | -2.79293098e+01 -2.53697294e+01 1.15361787e+01 3 4.68108984e+00 1.01439312e+01 2.31998582e+01 | 4.68108984e+00 1.01439312e+01 2.31998582e+01 4 1.11240484e+00 -3.85791418e+00 -3.92967530e+01 | 1.11240484e+00 -3.85791418e+00 -3.92967530e+01 5 1.43573048e+00 2.77738663e+00 -3.14757847e+01 | 1.43573048e+00 2.77738663e+00 -3.14757847e+01 6 2.01448879e+01 5.72251595e+00 2.74112803e+01 | 2.01448879e+01 5.72251595e+00 2.74112803e+01 7 -7.73440601e+00 2.82114345e+01 1.19990591e+01 | -7.73440601e+00 2.82114345e+01 1.19990591e+01 8 -1.69916573e+00 -5.47589418e+00 -2.42754385e+00 | -1.69916573e+00 -5.47589418e+00 -2.42754385e+00 9 -2.34755456e+01 1.50852418e+01 -2.17260677e+01 | -2.34755456e+01 1.50852418e+01 -2.17260677e+01 10 -1.69970955e+01 -1.88531751e+00 1.42883778e+01 | -1.69970955e+01 -1.88531751e+00 1.42883778e+01 11 1.17693722e+01 2.00349722e+00 -2.37344003e+01 | 1.17693722e+01 2.00349722e+00 -2.37344003e+01 12 1.63356262e+01 -2.72619611e+00 -2.11038945e+01 | 1.63356262e+01 -2.72619611e+00 -2.11038945e+01 13 2.51199923e+01 -5.13277601e+00 -2.60242954e+01 | 2.51199923e+01 -5.13277601e+00 -2.60242954e+01 14 7.00082274e+00 2.41670467e+01 -2.77077940e+01 | 7.00082274e+00 2.41670467e+01 -2.77077940e+01 15 -1.53849898e+01 3.79425227e+00 2.78811318e+01 | -1.53849898e+01 3.79425227e+00 2.78811318e+01 16 -1.48901207e+01 1.25407716e+01 6.55455549e+00 | -1.48901207e+01 1.25407716e+01 6.55455549e+00 17 -9.17683911e+00 5.05324166e+00 -6.30114872e+00 | -9.17683911e+00 5.05324166e+00 -6.30114872e+00 18 7.26668815e+00 7.69910502e+00 4.31407553e+01 | 7.26668815e+00 7.69910502e+00 4.31407553e+01 19 -7.40827134e+00 -8.13815233e-01 1.44004527e+01 | -7.40827134e+00 -8.13815233e-01 1.44004527e+01 20 -1.44943187e+01 -2.52833881e+01 1.87613993e+01 | -1.44943187e+01 -2.52833881e+01 1.87613993e+01 21 4.20824026e+01 -1.97292766e+01 -1.59496951e+01 | 4.20824026e+01 -1.97292766e+01 -1.59496951e+01 22 2.83309427e+00 -3.59071417e+00 1.70315763e+01 | 2.83309427e+00 -3.59071417e+00 1.70315763e+01 23 -7.77921257e+00 -1.15674633e+01 1.29995550e+01 | -7.77921257e+00 -1.15674633e+01 1.29995550e+01 24 -6.78161799e+00 -7.08488059e+00 1.02778897e+01 | -6.78161799e+00 -7.08488059e+00 1.02778897e+01 25 1.50456493e+01 -1.02406935e+01 -4.30973518e+01 | 1.50456493e+01 -1.02406935e+01 -4.30973518e+01 26 -2.77403337e+01 -3.11902613e+01 2.65979770e+01 | -2.77403337e+01 -3.11902613e+01 2.65979770e+01 27 -1.32371802e+01 1.62490011e+00 1.37265999e+01 | -1.32371802e+01 1.62490011e+00 1.37265999e+01 28 -2.06137688e+00 3.73024052e+01 5.24345715e+00 | -2.06137688e+00 3.73024052e+01 5.24345715e+00 29 -2.78930896e+00 7.29415273e+00 2.39805404e+01 | -2.78930896e+00 7.29415273e+00 2.39805404e+01 30 -3.29984645e+00 -1.78201186e+01 -1.43411548e+00 | -3.29984645e+00 -1.78201186e+01 -1.43411548e+00 31 3.59507159e+01 1.45515610e+01 -4.37602525e-01 | 3.59507159e+01 1.45515610e+01 -4.37602525e-01 32 -4.16409144e+01 -5.20086814e+01 -2.39518028e+01 | -4.16409144e+01 -5.20086814e+01 -2.39518028e+01 33 5.37413766e+01 4.58056766e+01 -2.43623941e+01 | 5.37413766e+01 4.58056766e+01 -2.43623941e+01 34 -2.79293098e+01 -2.53697294e+01 1.15361787e+01 | -2.79293098e+01 -2.53697294e+01 1.15361787e+01 35 4.68108984e+00 1.01439312e+01 2.31998582e+01 | 4.68108984e+00 1.01439312e+01 2.31998582e+01 36 1.11240484e+00 -3.85791418e+00 -3.92967530e+01 | 1.11240484e+00 -3.85791418e+00 -3.92967530e+01 37 1.43573048e+00 2.77738663e+00 -3.14757847e+01 | 1.43573048e+00 2.77738663e+00 -3.14757847e+01 38 2.01448879e+01 5.72251595e+00 2.74112803e+01 | 2.01448879e+01 5.72251595e+00 2.74112803e+01 39 -7.73440601e+00 2.82114345e+01 1.19990591e+01 | -7.73440601e+00 2.82114345e+01 1.19990591e+01 40 -1.69916573e+00 -5.47589418e+00 -2.42754385e+00 | -1.69916573e+00 -5.47589418e+00 -2.42754385e+00 41 -2.34755456e+01 1.50852418e+01 -2.17260677e+01 | -2.34755456e+01 1.50852418e+01 -2.17260677e+01 42 -1.69970955e+01 -1.88531751e+00 1.42883778e+01 | -1.69970955e+01 -1.88531751e+00 1.42883778e+01 43 1.17693722e+01 2.00349722e+00 -2.37344003e+01 | 1.17693722e+01 2.00349722e+00 -2.37344003e+01 44 1.63356262e+01 -2.72619611e+00 -2.11038945e+01 | 1.63356262e+01 -2.72619611e+00 -2.11038945e+01 45 2.51199923e+01 -5.13277601e+00 -2.60242954e+01 | 2.51199923e+01 -5.13277601e+00 -2.60242954e+01 46 7.00082274e+00 2.41670467e+01 -2.77077940e+01 | 7.00082274e+00 2.41670467e+01 -2.77077940e+01 47 -1.53849898e+01 3.79425227e+00 2.78811318e+01 | -1.53849898e+01 3.79425227e+00 2.78811318e+01 48 -1.48901207e+01 1.25407716e+01 6.55455549e+00 | -1.48901207e+01 1.25407716e+01 6.55455549e+00 49 -9.17683911e+00 5.05324166e+00 -6.30114872e+00 | -9.17683911e+00 5.05324166e+00 -6.30114872e+00 50 7.26668815e+00 7.69910502e+00 4.31407553e+01 | 7.26668815e+00 7.69910502e+00 4.31407553e+01 51 -7.40827134e+00 -8.13815233e-01 1.44004527e+01 | -7.40827134e+00 -8.13815233e-01 1.44004527e+01 52 -1.44943187e+01 -2.52833881e+01 1.87613993e+01 | -1.44943187e+01 -2.52833881e+01 1.87613993e+01 53 4.20824026e+01 -1.97292766e+01 -1.59496951e+01 | 4.20824026e+01 -1.97292766e+01 -1.59496951e+01 54 2.83309427e+00 -3.59071417e+00 1.70315763e+01 | 2.83309427e+00 -3.59071417e+00 1.70315763e+01 55 -7.77921257e+00 -1.15674633e+01 1.29995550e+01 | -7.77921257e+00 -1.15674633e+01 1.29995550e+01 56 -6.78161799e+00 -7.08488059e+00 1.02778897e+01 | -6.78161799e+00 -7.08488059e+00 1.02778897e+01 57 1.50456493e+01 -1.02406935e+01 -4.30973518e+01 | 1.50456493e+01 -1.02406935e+01 -4.30973518e+01 58 -2.77403337e+01 -3.11902613e+01 2.65979770e+01 | -2.77403337e+01 -3.11902613e+01 2.65979770e+01 59 -1.32371802e+01 1.62490011e+00 1.37265999e+01 | -1.32371802e+01 1.62490011e+00 1.37265999e+01 60 -2.06137688e+00 3.73024052e+01 5.24345715e+00 | -2.06137688e+00 3.73024052e+01 5.24345715e+00 61 -2.78930896e+00 7.29415273e+00 2.39805404e+01 | -2.78930896e+00 7.29415273e+00 2.39805404e+01 62 -3.29984645e+00 -1.78201186e+01 -1.43411548e+00 | -3.29984645e+00 -1.78201186e+01 -1.43411548e+00 63 3.59507159e+01 1.45515610e+01 -4.37602525e-01 | 3.59507159e+01 1.45515610e+01 -4.37602525e-01 64 -4.16409144e+01 -5.20086814e+01 -2.39518028e+01 | -4.16409144e+01 -5.20086814e+01 -2.39518028e+01 65 5.37413766e+01 4.58056766e+01 -2.43623941e+01 | 5.37413766e+01 4.58056766e+01 -2.43623941e+01 66 -2.79293098e+01 -2.53697294e+01 1.15361787e+01 | -2.79293098e+01 -2.53697294e+01 1.15361787e+01 67 4.68108984e+00 1.01439312e+01 2.31998582e+01 | 4.68108984e+00 1.01439312e+01 2.31998582e+01 68 1.11240484e+00 -3.85791418e+00 -3.92967530e+01 | 1.11240484e+00 -3.85791418e+00 -3.92967530e+01 69 1.43573048e+00 2.77738663e+00 -3.14757847e+01 | 1.43573048e+00 2.77738663e+00 -3.14757847e+01 70 2.01448879e+01 5.72251595e+00 2.74112803e+01 | 2.01448879e+01 5.72251595e+00 2.74112803e+01 71 -7.73440601e+00 2.82114345e+01 1.19990591e+01 | -7.73440601e+00 2.82114345e+01 1.19990591e+01 72 -1.69916573e+00 -5.47589418e+00 -2.42754385e+00 | -1.69916573e+00 -5.47589418e+00 -2.42754385e+00 73 -2.34755456e+01 1.50852418e+01 -2.17260677e+01 | -2.34755456e+01 1.50852418e+01 -2.17260677e+01 74 -1.69970955e+01 -1.88531751e+00 1.42883778e+01 | -1.69970955e+01 -1.88531751e+00 1.42883778e+01 75 1.17693722e+01 2.00349722e+00 -2.37344003e+01 | 1.17693722e+01 2.00349722e+00 -2.37344003e+01 76 1.63356262e+01 -2.72619611e+00 -2.11038945e+01 | 1.63356262e+01 -2.72619611e+00 -2.11038945e+01 77 2.51199923e+01 -5.13277601e+00 -2.60242954e+01 | 2.51199923e+01 -5.13277601e+00 -2.60242954e+01 78 7.00082274e+00 2.41670467e+01 -2.77077940e+01 | 7.00082274e+00 2.41670467e+01 -2.77077940e+01 79 -1.53849898e+01 3.79425227e+00 2.78811318e+01 | -1.53849898e+01 3.79425227e+00 2.78811318e+01 80 -1.48901207e+01 1.25407716e+01 6.55455549e+00 | -1.48901207e+01 1.25407716e+01 6.55455549e+00 81 -9.17683911e+00 5.05324166e+00 -6.30114872e+00 | -9.17683911e+00 5.05324166e+00 -6.30114872e+00 82 7.26668815e+00 7.69910502e+00 4.31407553e+01 | 7.26668815e+00 7.69910502e+00 4.31407553e+01 83 -7.40827134e+00 -8.13815233e-01 1.44004527e+01 | -7.40827134e+00 -8.13815233e-01 1.44004527e+01 84 -1.44943187e+01 -2.52833881e+01 1.87613993e+01 | -1.44943187e+01 -2.52833881e+01 1.87613993e+01 85 4.20824026e+01 -1.97292766e+01 -1.59496951e+01 | 4.20824026e+01 -1.97292766e+01 -1.59496951e+01 86 2.83309427e+00 -3.59071417e+00 1.70315763e+01 | 2.83309427e+00 -3.59071417e+00 1.70315763e+01 87 -7.77921257e+00 -1.15674633e+01 1.29995550e+01 | -7.77921257e+00 -1.15674633e+01 1.29995550e+01 88 -6.78161799e+00 -7.08488059e+00 1.02778897e+01 | -6.78161799e+00 -7.08488059e+00 1.02778897e+01 89 1.50456493e+01 -1.02406935e+01 -4.30973518e+01 | 1.50456493e+01 -1.02406935e+01 -4.30973518e+01 90 -2.77403337e+01 -3.11902613e+01 2.65979770e+01 | -2.77403337e+01 -3.11902613e+01 2.65979770e+01 91 -1.32371802e+01 1.62490011e+00 1.37265999e+01 | -1.32371802e+01 1.62490011e+00 1.37265999e+01 92 -2.06137688e+00 3.73024052e+01 5.24345715e+00 | -2.06137688e+00 3.73024052e+01 5.24345715e+00 93 -2.78930896e+00 7.29415273e+00 2.39805404e+01 | -2.78930896e+00 7.29415273e+00 2.39805404e+01 94 -3.29984645e+00 -1.78201186e+01 -1.43411548e+00 | -3.29984645e+00 -1.78201186e+01 -1.43411548e+00 95 3.59507159e+01 1.45515610e+01 -4.37602525e-01 | 3.59507159e+01 1.45515610e+01 -4.37602525e-01 96 -4.16409144e+01 -5.20086814e+01 -2.39518028e+01 | -4.16409144e+01 -5.20086814e+01 -2.39518028e+01 97 5.37413766e+01 4.58056766e+01 -2.43623941e+01 | 5.37413766e+01 4.58056766e+01 -2.43623941e+01 98 -2.79293098e+01 -2.53697294e+01 1.15361787e+01 | -2.79293098e+01 -2.53697294e+01 1.15361787e+01 99 4.68108984e+00 1.01439312e+01 2.31998582e+01 | 4.68108984e+00 1.01439312e+01 2.31998582e+01 100 1.11240484e+00 -3.85791418e+00 -3.92967530e+01 | 1.11240484e+00 -3.85791418e+00 -3.92967530e+01 101 1.43573048e+00 2.77738663e+00 -3.14757847e+01 | 1.43573048e+00 2.77738663e+00 -3.14757847e+01 102 2.01448879e+01 5.72251595e+00 2.74112803e+01 | 2.01448879e+01 5.72251595e+00 2.74112803e+01 103 -7.73440601e+00 2.82114345e+01 1.19990591e+01 | -7.73440601e+00 2.82114345e+01 1.19990591e+01 104 -1.69916573e+00 -5.47589418e+00 -2.42754385e+00 | -1.69916573e+00 -5.47589418e+00 -2.42754385e+00 105 -2.34755456e+01 1.50852418e+01 -2.17260677e+01 | -2.34755456e+01 1.50852418e+01 -2.17260677e+01 106 -1.69970955e+01 -1.88531751e+00 1.42883778e+01 | -1.69970955e+01 -1.88531751e+00 1.42883778e+01 107 1.17693722e+01 2.00349722e+00 -2.37344003e+01 | 1.17693722e+01 2.00349722e+00 -2.37344003e+01 108 1.63356262e+01 -2.72619611e+00 -2.11038945e+01 | 1.63356262e+01 -2.72619611e+00 -2.11038945e+01 109 2.51199923e+01 -5.13277601e+00 -2.60242954e+01 | 2.51199923e+01 -5.13277601e+00 -2.60242954e+01 110 7.00082274e+00 2.41670467e+01 -2.77077940e+01 | 7.00082274e+00 2.41670467e+01 -2.77077940e+01 111 -1.53849898e+01 3.79425227e+00 2.78811318e+01 | -1.53849898e+01 3.79425227e+00 2.78811318e+01 112 -1.48901207e+01 1.25407716e+01 6.55455549e+00 | -1.48901207e+01 1.25407716e+01 6.55455549e+00 113 -9.17683911e+00 5.05324166e+00 -6.30114872e+00 | -9.17683911e+00 5.05324166e+00 -6.30114872e+00 114 7.26668815e+00 7.69910502e+00 4.31407553e+01 | 7.26668815e+00 7.69910502e+00 4.31407553e+01 115 -7.40827134e+00 -8.13815233e-01 1.44004527e+01 | -7.40827134e+00 -8.13815233e-01 1.44004527e+01 116 -1.44943187e+01 -2.52833881e+01 1.87613993e+01 | -1.44943187e+01 -2.52833881e+01 1.87613993e+01 117 4.20824026e+01 -1.97292766e+01 -1.59496951e+01 | 4.20824026e+01 -1.97292766e+01 -1.59496951e+01 118 2.83309427e+00 -3.59071417e+00 1.70315763e+01 | 2.83309427e+00 -3.59071417e+00 1.70315763e+01 119 -7.77921257e+00 -1.15674633e+01 1.29995550e+01 | -7.77921257e+00 -1.15674633e+01 1.29995550e+01 120 -6.78161799e+00 -7.08488059e+00 1.02778897e+01 | -6.78161799e+00 -7.08488059e+00 1.02778897e+01 121 1.50456493e+01 -1.02406935e+01 -4.30973518e+01 | 1.50456493e+01 -1.02406935e+01 -4.30973518e+01 122 -2.77403337e+01 -3.11902613e+01 2.65979770e+01 | -2.77403337e+01 -3.11902613e+01 2.65979770e+01 123 -1.32371802e+01 1.62490011e+00 1.37265999e+01 | -1.32371802e+01 1.62490011e+00 1.37265999e+01 124 -2.06137688e+00 3.73024052e+01 5.24345715e+00 | -2.06137688e+00 3.73024052e+01 5.24345715e+00 125 -2.78930896e+00 7.29415273e+00 2.39805404e+01 | -2.78930896e+00 7.29415273e+00 2.39805404e+01 126 -3.29984645e+00 -1.78201186e+01 -1.43411548e+00 | -3.29984645e+00 -1.78201186e+01 -1.43411548e+00 127 3.59507159e+01 1.45515610e+01 -4.37602525e-01 | 3.59507159e+01 1.45515610e+01 -4.37602525e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = TFT (Configuration in file "config-AlCuFeMgSi-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)) = 699.1892438755281 2^p V(r_1,...,r_N) = 699.1892438755274 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 3.70095281e+01 -3.97699142e+01 -1.58846460e+01 | 3.70095281e+01 -3.97699142e+01 -1.58846460e+01 1 6.02756961e+00 -1.00915042e+01 9.78587780e+00 | 6.02756961e+00 -1.00915042e+01 9.78587780e+00 2 -7.45764886e+00 -2.03067464e+01 1.11925312e+01 | -7.45764886e+00 -2.03067464e+01 1.11925312e+01 3 1.03748295e+01 4.16659688e+00 -4.29787850e-02 | 1.03748295e+01 4.16659688e+00 -4.29787850e-02 4 -1.85069891e+00 -2.02701024e+01 1.42992917e+01 | -1.85069891e+00 -2.02701024e+01 1.42992917e+01 5 -1.17254425e+01 2.97982233e+01 2.07831911e+01 | -1.17254425e+01 2.97982233e+01 2.07831911e+01 6 6.23860107e-01 -3.82509655e+01 -2.51922652e+01 | 6.23860107e-01 -3.82509655e+01 -2.51922652e+01 7 1.88507056e+01 1.13013362e+00 -3.34249785e+00 | 1.88507056e+01 1.13013362e+00 -3.34249785e+00 8 -2.74997710e+01 -2.32429970e+01 5.19234060e+00 | -2.74997710e+01 -2.32429970e+01 5.19234060e+00 9 5.27465698e+01 4.19604938e+01 -1.43884070e+01 | 5.27465698e+01 4.19604938e+01 -1.43884070e+01 10 -2.74536483e+01 1.74672615e+01 -1.51140323e+00 | -2.74536483e+01 1.74672615e+01 -1.51140323e+00 11 -1.28417500e+01 -9.17844347e+00 2.31759711e+01 | -1.28417500e+01 -9.17844347e+00 2.31759711e+01 12 -6.40574069e+00 7.21897748e+00 -2.45339857e-01 | -6.40574069e+00 7.21897748e+00 -2.45339857e-01 13 -4.67010782e+00 7.98179512e+00 -3.02765422e+00 | -4.67010782e+00 7.98179512e+00 -3.02765422e+00 14 -1.43872405e+01 -2.65512166e+01 -3.92779749e+00 | -1.43872405e+01 -2.65512166e+01 -3.92779749e+00 15 -1.16583287e+01 1.75497832e+01 -2.56744323e+01 | -1.16583287e+01 1.75497832e+01 -2.56744323e+01 16 -1.95605995e+01 -3.03484828e+01 -7.17822728e+00 | -1.95605995e+01 -3.03484828e+01 -7.17822728e+00 17 2.37008167e+01 3.03945825e+01 -4.86467424e+00 | 2.37008167e+01 3.03945825e+01 -4.86467424e+00 18 -1.70487929e+01 -1.81125100e+01 1.27939636e+01 | -1.70487929e+01 -1.81125100e+01 1.27939636e+01 19 -1.77255861e+01 -3.39656521e+01 1.99522696e+01 | -1.77255861e+01 -3.39656521e+01 1.99522696e+01 20 -4.69142239e+01 -5.90648536e+01 -4.24655696e+00 | -4.69142239e+01 -5.90648536e+01 -4.24655696e+00 21 5.81231112e+01 8.46944899e+01 -7.03643933e-01 | 5.81231112e+01 8.46944899e+01 -7.03643933e-01 22 6.53275870e+00 -1.59479327e+01 1.15591591e+01 | 6.53275870e+00 -1.59479327e+01 1.15591591e+01 23 -2.83314750e+01 1.00303263e+01 -1.58754221e+01 | -2.83314750e+01 1.00303263e+01 -1.58754221e+01 24 6.95252273e+00 1.76382329e+01 -3.39943301e+01 | 6.95252273e+00 1.76382329e+01 -3.39943301e+01 25 7.66902403e-01 1.27207620e+01 1.72066086e+01 | 7.66902403e-01 1.27207620e+01 1.72066086e+01 26 3.39965270e+01 4.36661996e+01 -2.49491017e+01 | 3.39965270e+01 4.36661996e+01 -2.49491017e+01 27 -1.67848589e+00 5.49827986e+00 -7.78497420e+00 | -1.67848589e+00 5.49827986e+00 -7.78497420e+00 28 1.33315948e+01 -1.34617412e+01 6.88026390e+00 | 1.33315948e+01 -1.34617412e+01 6.88026390e+00 29 1.78811694e+01 9.79368595e+00 1.17927889e+01 | 1.78811694e+01 9.79368595e+00 1.17927889e+01 30 -2.22778575e+01 7.53732665e+00 1.39072112e+01 | -2.22778575e+01 7.53732665e+00 1.39072112e+01 31 -7.43106764e+00 9.31591151e+00 1.43128841e+01 | -7.43106764e+00 9.31591151e+00 1.43128841e+01 32 3.70095281e+01 -3.97699142e+01 -1.58846460e+01 | 3.70095281e+01 -3.97699142e+01 -1.58846460e+01 33 6.02756961e+00 -1.00915042e+01 9.78587780e+00 | 6.02756961e+00 -1.00915042e+01 9.78587780e+00 34 -7.45764886e+00 -2.03067464e+01 1.11925312e+01 | -7.45764886e+00 -2.03067464e+01 1.11925312e+01 35 1.03748295e+01 4.16659688e+00 -4.29787850e-02 | 1.03748295e+01 4.16659688e+00 -4.29787850e-02 36 -1.85069891e+00 -2.02701024e+01 1.42992917e+01 | -1.85069891e+00 -2.02701024e+01 1.42992917e+01 37 -1.17254425e+01 2.97982233e+01 2.07831911e+01 | -1.17254425e+01 2.97982233e+01 2.07831911e+01 38 6.23860107e-01 -3.82509655e+01 -2.51922652e+01 | 6.23860107e-01 -3.82509655e+01 -2.51922652e+01 39 1.88507056e+01 1.13013362e+00 -3.34249785e+00 | 1.88507056e+01 1.13013362e+00 -3.34249785e+00 40 -2.74997710e+01 -2.32429970e+01 5.19234060e+00 | -2.74997710e+01 -2.32429970e+01 5.19234060e+00 41 5.27465698e+01 4.19604938e+01 -1.43884070e+01 | 5.27465698e+01 4.19604938e+01 -1.43884070e+01 42 -2.74536483e+01 1.74672615e+01 -1.51140323e+00 | -2.74536483e+01 1.74672615e+01 -1.51140323e+00 43 -1.28417500e+01 -9.17844347e+00 2.31759711e+01 | -1.28417500e+01 -9.17844347e+00 2.31759711e+01 44 -6.40574069e+00 7.21897748e+00 -2.45339857e-01 | -6.40574069e+00 7.21897748e+00 -2.45339857e-01 45 -4.67010782e+00 7.98179512e+00 -3.02765422e+00 | -4.67010782e+00 7.98179512e+00 -3.02765422e+00 46 -1.43872405e+01 -2.65512166e+01 -3.92779749e+00 | -1.43872405e+01 -2.65512166e+01 -3.92779749e+00 47 -1.16583287e+01 1.75497832e+01 -2.56744323e+01 | -1.16583287e+01 1.75497832e+01 -2.56744323e+01 48 -1.95605995e+01 -3.03484828e+01 -7.17822728e+00 | -1.95605995e+01 -3.03484828e+01 -7.17822728e+00 49 2.37008167e+01 3.03945825e+01 -4.86467424e+00 | 2.37008167e+01 3.03945825e+01 -4.86467424e+00 50 -1.70487929e+01 -1.81125100e+01 1.27939636e+01 | -1.70487929e+01 -1.81125100e+01 1.27939636e+01 51 -1.77255861e+01 -3.39656521e+01 1.99522696e+01 | -1.77255861e+01 -3.39656521e+01 1.99522696e+01 52 -4.69142239e+01 -5.90648536e+01 -4.24655696e+00 | -4.69142239e+01 -5.90648536e+01 -4.24655696e+00 53 5.81231112e+01 8.46944899e+01 -7.03643933e-01 | 5.81231112e+01 8.46944899e+01 -7.03643933e-01 54 6.53275870e+00 -1.59479327e+01 1.15591591e+01 | 6.53275870e+00 -1.59479327e+01 1.15591591e+01 55 -2.83314750e+01 1.00303263e+01 -1.58754221e+01 | -2.83314750e+01 1.00303263e+01 -1.58754221e+01 56 6.95252273e+00 1.76382329e+01 -3.39943301e+01 | 6.95252273e+00 1.76382329e+01 -3.39943301e+01 57 7.66902403e-01 1.27207620e+01 1.72066086e+01 | 7.66902403e-01 1.27207620e+01 1.72066086e+01 58 3.39965270e+01 4.36661996e+01 -2.49491017e+01 | 3.39965270e+01 4.36661996e+01 -2.49491017e+01 59 -1.67848589e+00 5.49827986e+00 -7.78497420e+00 | -1.67848589e+00 5.49827986e+00 -7.78497420e+00 60 1.33315948e+01 -1.34617412e+01 6.88026390e+00 | 1.33315948e+01 -1.34617412e+01 6.88026390e+00 61 1.78811694e+01 9.79368595e+00 1.17927889e+01 | 1.78811694e+01 9.79368595e+00 1.17927889e+01 62 -2.22778575e+01 7.53732665e+00 1.39072112e+01 | -2.22778575e+01 7.53732665e+00 1.39072112e+01 63 -7.43106764e+00 9.31591151e+00 1.43128841e+01 | -7.43106764e+00 9.31591151e+00 1.43128841e+01 64 3.70095281e+01 -3.97699142e+01 -1.58846460e+01 | 3.70095281e+01 -3.97699142e+01 -1.58846460e+01 65 6.02756961e+00 -1.00915042e+01 9.78587780e+00 | 6.02756961e+00 -1.00915042e+01 9.78587780e+00 66 -7.45764886e+00 -2.03067464e+01 1.11925312e+01 | -7.45764886e+00 -2.03067464e+01 1.11925312e+01 67 1.03748295e+01 4.16659688e+00 -4.29787850e-02 | 1.03748295e+01 4.16659688e+00 -4.29787850e-02 68 -1.85069891e+00 -2.02701024e+01 1.42992917e+01 | -1.85069891e+00 -2.02701024e+01 1.42992917e+01 69 -1.17254425e+01 2.97982233e+01 2.07831911e+01 | -1.17254425e+01 2.97982233e+01 2.07831911e+01 70 6.23860107e-01 -3.82509655e+01 -2.51922652e+01 | 6.23860107e-01 -3.82509655e+01 -2.51922652e+01 71 1.88507056e+01 1.13013362e+00 -3.34249785e+00 | 1.88507056e+01 1.13013362e+00 -3.34249785e+00 72 -2.74997710e+01 -2.32429970e+01 5.19234060e+00 | -2.74997710e+01 -2.32429970e+01 5.19234060e+00 73 5.27465698e+01 4.19604938e+01 -1.43884070e+01 | 5.27465698e+01 4.19604938e+01 -1.43884070e+01 74 -2.74536483e+01 1.74672615e+01 -1.51140323e+00 | -2.74536483e+01 1.74672615e+01 -1.51140323e+00 75 -1.28417500e+01 -9.17844347e+00 2.31759711e+01 | -1.28417500e+01 -9.17844347e+00 2.31759711e+01 76 -6.40574069e+00 7.21897748e+00 -2.45339857e-01 | -6.40574069e+00 7.21897748e+00 -2.45339857e-01 77 -4.67010782e+00 7.98179512e+00 -3.02765422e+00 | -4.67010782e+00 7.98179512e+00 -3.02765422e+00 78 -1.43872405e+01 -2.65512166e+01 -3.92779749e+00 | -1.43872405e+01 -2.65512166e+01 -3.92779749e+00 79 -1.16583287e+01 1.75497832e+01 -2.56744323e+01 | -1.16583287e+01 1.75497832e+01 -2.56744323e+01 80 -1.95605995e+01 -3.03484828e+01 -7.17822728e+00 | -1.95605995e+01 -3.03484828e+01 -7.17822728e+00 81 2.37008167e+01 3.03945825e+01 -4.86467424e+00 | 2.37008167e+01 3.03945825e+01 -4.86467424e+00 82 -1.70487929e+01 -1.81125100e+01 1.27939636e+01 | -1.70487929e+01 -1.81125100e+01 1.27939636e+01 83 -1.77255861e+01 -3.39656521e+01 1.99522696e+01 | -1.77255861e+01 -3.39656521e+01 1.99522696e+01 84 -4.69142239e+01 -5.90648536e+01 -4.24655696e+00 | -4.69142239e+01 -5.90648536e+01 -4.24655696e+00 85 5.81231112e+01 8.46944899e+01 -7.03643933e-01 | 5.81231112e+01 8.46944899e+01 -7.03643933e-01 86 6.53275870e+00 -1.59479327e+01 1.15591591e+01 | 6.53275870e+00 -1.59479327e+01 1.15591591e+01 87 -2.83314750e+01 1.00303263e+01 -1.58754221e+01 | -2.83314750e+01 1.00303263e+01 -1.58754221e+01 88 6.95252273e+00 1.76382329e+01 -3.39943301e+01 | 6.95252273e+00 1.76382329e+01 -3.39943301e+01 89 7.66902403e-01 1.27207620e+01 1.72066086e+01 | 7.66902403e-01 1.27207620e+01 1.72066086e+01 90 3.39965270e+01 4.36661996e+01 -2.49491017e+01 | 3.39965270e+01 4.36661996e+01 -2.49491017e+01 91 -1.67848589e+00 5.49827986e+00 -7.78497420e+00 | -1.67848589e+00 5.49827986e+00 -7.78497420e+00 92 1.33315948e+01 -1.34617412e+01 6.88026390e+00 | 1.33315948e+01 -1.34617412e+01 6.88026390e+00 93 1.78811694e+01 9.79368595e+00 1.17927889e+01 | 1.78811694e+01 9.79368595e+00 1.17927889e+01 94 -2.22778575e+01 7.53732665e+00 1.39072112e+01 | -2.22778575e+01 7.53732665e+00 1.39072112e+01 95 -7.43106764e+00 9.31591151e+00 1.43128841e+01 | -7.43106764e+00 9.31591151e+00 1.43128841e+01 96 3.70095281e+01 -3.97699142e+01 -1.58846460e+01 | 3.70095281e+01 -3.97699142e+01 -1.58846460e+01 97 6.02756961e+00 -1.00915042e+01 9.78587780e+00 | 6.02756961e+00 -1.00915042e+01 9.78587780e+00 98 -7.45764886e+00 -2.03067464e+01 1.11925312e+01 | -7.45764886e+00 -2.03067464e+01 1.11925312e+01 99 1.03748295e+01 4.16659688e+00 -4.29787850e-02 | 1.03748295e+01 4.16659688e+00 -4.29787850e-02 100 -1.85069891e+00 -2.02701024e+01 1.42992917e+01 | -1.85069891e+00 -2.02701024e+01 1.42992917e+01 101 -1.17254425e+01 2.97982233e+01 2.07831911e+01 | -1.17254425e+01 2.97982233e+01 2.07831911e+01 102 6.23860107e-01 -3.82509655e+01 -2.51922652e+01 | 6.23860107e-01 -3.82509655e+01 -2.51922652e+01 103 1.88507056e+01 1.13013362e+00 -3.34249785e+00 | 1.88507056e+01 1.13013362e+00 -3.34249785e+00 104 -2.74997710e+01 -2.32429970e+01 5.19234060e+00 | -2.74997710e+01 -2.32429970e+01 5.19234060e+00 105 5.27465698e+01 4.19604938e+01 -1.43884070e+01 | 5.27465698e+01 4.19604938e+01 -1.43884070e+01 106 -2.74536483e+01 1.74672615e+01 -1.51140323e+00 | -2.74536483e+01 1.74672615e+01 -1.51140323e+00 107 -1.28417500e+01 -9.17844347e+00 2.31759711e+01 | -1.28417500e+01 -9.17844347e+00 2.31759711e+01 108 -6.40574069e+00 7.21897748e+00 -2.45339857e-01 | -6.40574069e+00 7.21897748e+00 -2.45339857e-01 109 -4.67010782e+00 7.98179512e+00 -3.02765422e+00 | -4.67010782e+00 7.98179512e+00 -3.02765422e+00 110 -1.43872405e+01 -2.65512166e+01 -3.92779749e+00 | -1.43872405e+01 -2.65512166e+01 -3.92779749e+00 111 -1.16583287e+01 1.75497832e+01 -2.56744323e+01 | -1.16583287e+01 1.75497832e+01 -2.56744323e+01 112 -1.95605995e+01 -3.03484828e+01 -7.17822728e+00 | -1.95605995e+01 -3.03484828e+01 -7.17822728e+00 113 2.37008167e+01 3.03945825e+01 -4.86467424e+00 | 2.37008167e+01 3.03945825e+01 -4.86467424e+00 114 -1.70487929e+01 -1.81125100e+01 1.27939636e+01 | -1.70487929e+01 -1.81125100e+01 1.27939636e+01 115 -1.77255861e+01 -3.39656521e+01 1.99522696e+01 | -1.77255861e+01 -3.39656521e+01 1.99522696e+01 116 -4.69142239e+01 -5.90648536e+01 -4.24655696e+00 | -4.69142239e+01 -5.90648536e+01 -4.24655696e+00 117 5.81231112e+01 8.46944899e+01 -7.03643933e-01 | 5.81231112e+01 8.46944899e+01 -7.03643933e-01 118 6.53275870e+00 -1.59479327e+01 1.15591591e+01 | 6.53275870e+00 -1.59479327e+01 1.15591591e+01 119 -2.83314750e+01 1.00303263e+01 -1.58754221e+01 | -2.83314750e+01 1.00303263e+01 -1.58754221e+01 120 6.95252273e+00 1.76382329e+01 -3.39943301e+01 | 6.95252273e+00 1.76382329e+01 -3.39943301e+01 121 7.66902403e-01 1.27207620e+01 1.72066086e+01 | 7.66902403e-01 1.27207620e+01 1.72066086e+01 122 3.39965270e+01 4.36661996e+01 -2.49491017e+01 | 3.39965270e+01 4.36661996e+01 -2.49491017e+01 123 -1.67848589e+00 5.49827986e+00 -7.78497420e+00 | -1.67848589e+00 5.49827986e+00 -7.78497420e+00 124 1.33315948e+01 -1.34617412e+01 6.88026390e+00 | 1.33315948e+01 -1.34617412e+01 6.88026390e+00 125 1.78811694e+01 9.79368595e+00 1.17927889e+01 | 1.78811694e+01 9.79368595e+00 1.17927889e+01 126 -2.22778575e+01 7.53732665e+00 1.39072112e+01 | -2.22778575e+01 7.53732665e+00 1.39072112e+01 127 -7.43106764e+00 9.31591151e+00 1.43128841e+01 | -7.43106764e+00 9.31591151e+00 1.43128841e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = TFF (Configuration in file "config-AlCuFeMgSi-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)) = 394.0850828241573 2^p V(r_1,...,r_N) = 394.08508282415625 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 -1.13262743e+01 -1.39811819e+01 -2.35620462e+01 | -1.13262743e+01 -1.39811819e+01 -2.35620462e+01 1 1.17729431e+01 2.20310059e+01 -1.04105450e+01 | 1.17729431e+01 2.20310059e+01 -1.04105450e+01 2 -3.19790214e+01 -3.13575077e+01 3.79304199e+01 | -3.19790214e+01 -3.13575077e+01 3.79304199e+01 3 5.25810157e+00 1.82844391e+00 1.80671614e+01 | 5.25810157e+00 1.82844391e+00 1.80671614e+01 4 3.24422654e+01 -2.42303163e+01 -5.13510908e+01 | 3.24422654e+01 -2.42303163e+01 -5.13510908e+01 5 4.10279522e+01 -8.89524218e+01 -6.40980875e+01 | 4.10279522e+01 -8.89524218e+01 -6.40980875e+01 6 3.76113081e+01 -3.44338501e+01 -2.00041410e+01 | 3.76113081e+01 -3.44338501e+01 -2.00041410e+01 7 -3.67210853e+01 -2.63973461e+01 -1.64904304e+01 | -3.67210853e+01 -2.63973461e+01 -1.64904304e+01 8 -1.85452882e+01 -1.89907806e+01 2.86243436e+00 | -1.85452882e+01 -1.89907806e+01 2.86243436e+00 9 5.97282784e+01 2.00267534e+01 -2.88158990e+01 | 5.97282784e+01 2.00267534e+01 -2.88158990e+01 10 -4.53335167e+01 2.48729724e+01 -1.45971414e+01 | -4.53335167e+01 2.48729724e+01 -1.45971414e+01 11 -2.07912887e+01 6.30309637e+00 8.89009615e+00 | -2.07912887e+01 6.30309637e+00 8.89009615e+00 12 -7.10161811e+01 2.64489559e+01 -3.19879147e+01 | -7.10161811e+01 2.64489559e+01 -3.19879147e+01 13 5.84958776e+00 1.34983689e+01 -9.83195840e+00 | 5.84958776e+00 1.34983689e+01 -9.83195840e+00 14 7.68131805e+01 1.00065836e+02 7.35487979e+01 | 7.68131805e+01 1.00065836e+02 7.35487979e+01 15 -6.94112540e+00 1.44968402e+01 7.36439820e+00 | -6.94112540e+00 1.44968402e+01 7.36439820e+00 16 -2.88036090e+00 1.52115114e+01 1.99834288e+01 | -2.88036090e+00 1.52115114e+01 1.99834288e+01 17 -1.64455109e+01 -2.14322695e+01 1.45917387e+01 | -1.64455109e+01 -2.14322695e+01 1.45917387e+01 18 9.80833639e+00 -2.79955997e+01 -1.06713794e+00 | 9.80833639e+00 -2.79955997e+01 -1.06713794e+00 19 2.94566187e+01 4.68064038e+01 1.54746810e+01 | 2.94566187e+01 4.68064038e+01 1.54746810e+01 20 -3.95449667e+01 6.82815846e+00 -1.11263081e+01 | -3.95449667e+01 6.82815846e+00 -1.11263081e+01 21 -1.50561723e+01 -1.02559883e+01 4.46993481e+00 | -1.50561723e+01 -1.02559883e+01 4.46993481e+00 22 -1.08274266e+01 -4.51972995e+01 7.34468437e+00 | -1.08274266e+01 -4.51972995e+01 7.34468437e+00 23 4.11603534e+00 -6.72678825e+00 2.10338438e+01 | 4.11603534e+00 -6.72678825e+00 2.10338438e+01 24 6.77127558e+00 -1.19425138e+01 -1.59696983e+01 | 6.77127558e+00 -1.19425138e+01 -1.59696983e+01 25 1.12108941e+01 2.03765300e+01 1.17767208e+00 | 1.12108941e+01 2.03765300e+01 1.17767208e+00 26 -1.06886032e+01 -2.16421249e+00 1.42000936e+01 | -1.06886032e+01 -2.16421249e+00 1.42000936e+01 27 1.20534093e-01 4.01276636e+00 2.77574053e+01 | 1.20534093e-01 4.01276636e+00 2.77574053e+01 28 1.49600463e+01 1.11994560e+01 3.72353574e-01 | 1.49600463e+01 1.11994560e+01 3.72353574e-01 29 -1.82121008e+01 1.11822367e+01 -8.79941078e-01 | -1.82121008e+01 1.11822367e+01 -8.79941078e-01 30 2.10756387e+00 1.41360766e+01 1.97098555e+01 | 2.10756387e+00 1.41360766e+01 1.97098555e+01 31 7.25400115e+00 4.73266320e+00 5.41334035e+00 | 7.25400115e+00 4.73266320e+00 5.41334035e+00 32 -1.13262743e+01 -1.39811819e+01 -2.35620462e+01 | -1.13262743e+01 -1.39811819e+01 -2.35620462e+01 33 1.17729431e+01 2.20310059e+01 -1.04105450e+01 | 1.17729431e+01 2.20310059e+01 -1.04105450e+01 34 -3.19790214e+01 -3.13575077e+01 3.79304199e+01 | -3.19790214e+01 -3.13575077e+01 3.79304199e+01 35 5.25810157e+00 1.82844391e+00 1.80671614e+01 | 5.25810157e+00 1.82844391e+00 1.80671614e+01 36 3.24422654e+01 -2.42303163e+01 -5.13510908e+01 | 3.24422654e+01 -2.42303163e+01 -5.13510908e+01 37 4.10279522e+01 -8.89524218e+01 -6.40980875e+01 | 4.10279522e+01 -8.89524218e+01 -6.40980875e+01 38 3.76113081e+01 -3.44338501e+01 -2.00041410e+01 | 3.76113081e+01 -3.44338501e+01 -2.00041410e+01 39 -3.67210853e+01 -2.63973461e+01 -1.64904304e+01 | -3.67210853e+01 -2.63973461e+01 -1.64904304e+01 40 -1.85452882e+01 -1.89907806e+01 2.86243436e+00 | -1.85452882e+01 -1.89907806e+01 2.86243436e+00 41 5.97282784e+01 2.00267534e+01 -2.88158990e+01 | 5.97282784e+01 2.00267534e+01 -2.88158990e+01 42 -4.53335167e+01 2.48729724e+01 -1.45971414e+01 | -4.53335167e+01 2.48729724e+01 -1.45971414e+01 43 -2.07912887e+01 6.30309637e+00 8.89009615e+00 | -2.07912887e+01 6.30309637e+00 8.89009615e+00 44 -7.10161811e+01 2.64489559e+01 -3.19879147e+01 | -7.10161811e+01 2.64489559e+01 -3.19879147e+01 45 5.84958776e+00 1.34983689e+01 -9.83195840e+00 | 5.84958776e+00 1.34983689e+01 -9.83195840e+00 46 7.68131805e+01 1.00065836e+02 7.35487979e+01 | 7.68131805e+01 1.00065836e+02 7.35487979e+01 47 -6.94112540e+00 1.44968402e+01 7.36439820e+00 | -6.94112540e+00 1.44968402e+01 7.36439820e+00 48 -2.88036090e+00 1.52115114e+01 1.99834288e+01 | -2.88036090e+00 1.52115114e+01 1.99834288e+01 49 -1.64455109e+01 -2.14322695e+01 1.45917387e+01 | -1.64455109e+01 -2.14322695e+01 1.45917387e+01 50 9.80833639e+00 -2.79955997e+01 -1.06713794e+00 | 9.80833639e+00 -2.79955997e+01 -1.06713794e+00 51 2.94566187e+01 4.68064038e+01 1.54746810e+01 | 2.94566187e+01 4.68064038e+01 1.54746810e+01 52 -3.95449667e+01 6.82815846e+00 -1.11263081e+01 | -3.95449667e+01 6.82815846e+00 -1.11263081e+01 53 -1.50561723e+01 -1.02559883e+01 4.46993481e+00 | -1.50561723e+01 -1.02559883e+01 4.46993481e+00 54 -1.08274266e+01 -4.51972995e+01 7.34468437e+00 | -1.08274266e+01 -4.51972995e+01 7.34468437e+00 55 4.11603534e+00 -6.72678825e+00 2.10338438e+01 | 4.11603534e+00 -6.72678825e+00 2.10338438e+01 56 6.77127558e+00 -1.19425138e+01 -1.59696983e+01 | 6.77127558e+00 -1.19425138e+01 -1.59696983e+01 57 1.12108941e+01 2.03765300e+01 1.17767208e+00 | 1.12108941e+01 2.03765300e+01 1.17767208e+00 58 -1.06886032e+01 -2.16421249e+00 1.42000936e+01 | -1.06886032e+01 -2.16421249e+00 1.42000936e+01 59 1.20534093e-01 4.01276636e+00 2.77574053e+01 | 1.20534093e-01 4.01276636e+00 2.77574053e+01 60 1.49600463e+01 1.11994560e+01 3.72353574e-01 | 1.49600463e+01 1.11994560e+01 3.72353574e-01 61 -1.82121008e+01 1.11822367e+01 -8.79941078e-01 | -1.82121008e+01 1.11822367e+01 -8.79941078e-01 62 2.10756387e+00 1.41360766e+01 1.97098555e+01 | 2.10756387e+00 1.41360766e+01 1.97098555e+01 63 7.25400115e+00 4.73266320e+00 5.41334035e+00 | 7.25400115e+00 4.73266320e+00 5.41334035e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = FTT (Configuration in file "config-AlCuFeMgSi-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)) = 785.3977205721754 2^p V(r_1,...,r_N) = 785.3977205721758 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 -3.53857007e+01 4.96740319e+00 -1.64961141e+01 | -3.53857007e+01 4.96740319e+00 -1.64961141e+01 1 -1.63573330e+01 -2.67773258e+01 -2.59785659e-01 | -1.63573330e+01 -2.67773258e+01 -2.59785659e-01 2 1.63692116e+01 -9.88630935e+00 1.40218774e+01 | 1.63692116e+01 -9.88630935e+00 1.40218774e+01 3 -6.10246934e+00 2.20141542e+01 -1.16995245e+01 | -6.10246934e+00 2.20141542e+01 -1.16995245e+01 4 -6.99425424e+01 -3.18753888e+01 1.23869841e+01 | -6.99425424e+01 -3.18753888e+01 1.23869841e+01 5 3.69125329e+01 6.34353541e+01 1.65059477e+01 | 3.69125329e+01 6.34353541e+01 1.65059477e+01 6 5.81726110e+01 -5.47011431e+01 1.20826140e+01 | 5.81726110e+01 -5.47011431e+01 1.20826140e+01 7 -3.02057811e+01 4.23244664e+01 -3.52593211e+01 | -3.02057811e+01 4.23244664e+01 -3.52593211e+01 8 -1.17291363e+01 -6.59685162e+00 -1.24269825e+00 | -1.17291363e+01 -6.59685162e+00 -1.24269825e+00 9 2.17612883e+01 -1.45400953e+01 3.90188880e+00 | 2.17612883e+01 -1.45400953e+01 3.90188880e+00 10 6.30856360e+00 -3.03595874e+00 -1.74417023e+00 | 6.30856360e+00 -3.03595874e+00 -1.74417023e+00 11 -1.32522355e+01 1.36769522e+00 5.92277945e+00 | -1.32522355e+01 1.36769522e+00 5.92277945e+00 12 2.45916047e+01 6.84363642e+00 -3.21510753e+00 | 2.45916047e+01 6.84363642e+00 -3.21510753e+00 13 7.00366498e+01 -1.65597833e+01 -4.80688569e+01 | 7.00366498e+01 -1.65597833e+01 -4.80688569e+01 14 -6.94519740e+00 1.01630193e+02 -1.29248991e+02 | -6.94519740e+00 1.01630193e+02 -1.29248991e+02 15 -3.55628223e+01 -1.21730387e+01 5.74744685e+01 | -3.55628223e+01 -1.21730387e+01 5.74744685e+01 16 -1.16221929e+01 -2.18321551e+01 3.00554354e+01 | -1.16221929e+01 -2.18321551e+01 3.00554354e+01 17 6.45655114e+00 1.55003060e+01 -3.55362359e+01 | 6.45655114e+00 1.55003060e+01 -3.55362359e+01 18 -6.57384225e+00 -6.78920869e+00 -5.27745167e-01 | -6.57384225e+00 -6.78920869e+00 -5.27745167e-01 19 -5.18878535e+01 -2.91338614e+01 2.44260321e+01 | -5.18878535e+01 -2.91338614e+01 2.44260321e+01 20 -2.58657426e+00 -1.37113935e+01 -1.53011938e+01 | -2.58657426e+00 -1.37113935e+01 -1.53011938e+01 21 5.81850328e+01 -1.18089608e+02 1.23594192e+02 | 5.81850328e+01 -1.18089608e+02 1.23594192e+02 22 3.28815468e+01 -3.15506001e+00 1.24289411e+01 | 3.28815468e+01 -3.15506001e+00 1.24289411e+01 23 -2.15650432e+01 3.02971525e+01 6.50654671e+00 | -2.15650432e+01 3.02971525e+01 6.50654671e+00 24 8.32190862e+00 1.39438760e+00 3.54582936e+00 | 8.32190862e+00 1.39438760e+00 3.54582936e+00 25 -3.93346545e+00 9.46546784e+00 -9.84688772e+00 | -3.93346545e+00 9.46546784e+00 -9.84688772e+00 26 2.53673278e+01 3.08948695e+01 -1.58006879e-01 | 2.53673278e+01 3.08948695e+01 -1.58006879e-01 27 -1.24831973e+01 6.45050832e+00 -1.46714595e+01 | -1.24831973e+01 6.45050832e+00 -1.46714595e+01 28 -4.35730536e+01 2.36041008e+01 8.04056370e+00 | -4.35730536e+01 2.36041008e+01 8.04056370e+00 29 3.58544895e+01 3.77300237e+01 -4.34376378e+01 | 3.58544895e+01 3.77300237e+01 -4.34376378e+01 30 2.21846532e+01 -3.08393324e+01 1.60342664e+01 | 2.21846532e+01 -3.08393324e+01 1.60342664e+01 31 -4.36955314e+01 1.77679546e+00 1.97853701e+01 | -4.36955314e+01 1.77679546e+00 1.97853701e+01 32 -3.53857007e+01 4.96740319e+00 -1.64961141e+01 | -3.53857007e+01 4.96740319e+00 -1.64961141e+01 33 -1.63573330e+01 -2.67773258e+01 -2.59785659e-01 | -1.63573330e+01 -2.67773258e+01 -2.59785659e-01 34 1.63692116e+01 -9.88630935e+00 1.40218774e+01 | 1.63692116e+01 -9.88630935e+00 1.40218774e+01 35 -6.10246934e+00 2.20141542e+01 -1.16995245e+01 | -6.10246934e+00 2.20141542e+01 -1.16995245e+01 36 -6.99425424e+01 -3.18753888e+01 1.23869841e+01 | -6.99425424e+01 -3.18753888e+01 1.23869841e+01 37 3.69125329e+01 6.34353541e+01 1.65059477e+01 | 3.69125329e+01 6.34353541e+01 1.65059477e+01 38 5.81726110e+01 -5.47011431e+01 1.20826140e+01 | 5.81726110e+01 -5.47011431e+01 1.20826140e+01 39 -3.02057811e+01 4.23244664e+01 -3.52593211e+01 | -3.02057811e+01 4.23244664e+01 -3.52593211e+01 40 -1.17291363e+01 -6.59685162e+00 -1.24269825e+00 | -1.17291363e+01 -6.59685162e+00 -1.24269825e+00 41 2.17612883e+01 -1.45400953e+01 3.90188880e+00 | 2.17612883e+01 -1.45400953e+01 3.90188880e+00 42 6.30856360e+00 -3.03595874e+00 -1.74417023e+00 | 6.30856360e+00 -3.03595874e+00 -1.74417023e+00 43 -1.32522355e+01 1.36769522e+00 5.92277945e+00 | -1.32522355e+01 1.36769522e+00 5.92277945e+00 44 2.45916047e+01 6.84363642e+00 -3.21510753e+00 | 2.45916047e+01 6.84363642e+00 -3.21510753e+00 45 7.00366498e+01 -1.65597833e+01 -4.80688569e+01 | 7.00366498e+01 -1.65597833e+01 -4.80688569e+01 46 -6.94519740e+00 1.01630193e+02 -1.29248991e+02 | -6.94519740e+00 1.01630193e+02 -1.29248991e+02 47 -3.55628223e+01 -1.21730387e+01 5.74744685e+01 | -3.55628223e+01 -1.21730387e+01 5.74744685e+01 48 -1.16221929e+01 -2.18321551e+01 3.00554354e+01 | -1.16221929e+01 -2.18321551e+01 3.00554354e+01 49 6.45655114e+00 1.55003060e+01 -3.55362359e+01 | 6.45655114e+00 1.55003060e+01 -3.55362359e+01 50 -6.57384225e+00 -6.78920869e+00 -5.27745167e-01 | -6.57384225e+00 -6.78920869e+00 -5.27745167e-01 51 -5.18878535e+01 -2.91338614e+01 2.44260321e+01 | -5.18878535e+01 -2.91338614e+01 2.44260321e+01 52 -2.58657426e+00 -1.37113935e+01 -1.53011938e+01 | -2.58657426e+00 -1.37113935e+01 -1.53011938e+01 53 5.81850328e+01 -1.18089608e+02 1.23594192e+02 | 5.81850328e+01 -1.18089608e+02 1.23594192e+02 54 3.28815468e+01 -3.15506001e+00 1.24289411e+01 | 3.28815468e+01 -3.15506001e+00 1.24289411e+01 55 -2.15650432e+01 3.02971525e+01 6.50654671e+00 | -2.15650432e+01 3.02971525e+01 6.50654671e+00 56 8.32190862e+00 1.39438760e+00 3.54582936e+00 | 8.32190862e+00 1.39438760e+00 3.54582936e+00 57 -3.93346545e+00 9.46546784e+00 -9.84688772e+00 | -3.93346545e+00 9.46546784e+00 -9.84688772e+00 58 2.53673278e+01 3.08948695e+01 -1.58006879e-01 | 2.53673278e+01 3.08948695e+01 -1.58006879e-01 59 -1.24831973e+01 6.45050832e+00 -1.46714595e+01 | -1.24831973e+01 6.45050832e+00 -1.46714595e+01 60 -4.35730536e+01 2.36041008e+01 8.04056370e+00 | -4.35730536e+01 2.36041008e+01 8.04056370e+00 61 3.58544895e+01 3.77300237e+01 -4.34376378e+01 | 3.58544895e+01 3.77300237e+01 -4.34376378e+01 62 2.21846532e+01 -3.08393324e+01 1.60342664e+01 | 2.21846532e+01 -3.08393324e+01 1.60342664e+01 63 -4.36955314e+01 1.77679546e+00 1.97853701e+01 | -4.36955314e+01 1.77679546e+00 1.97853701e+01 64 -3.53857007e+01 4.96740319e+00 -1.64961141e+01 | -3.53857007e+01 4.96740319e+00 -1.64961141e+01 65 -1.63573330e+01 -2.67773258e+01 -2.59785659e-01 | -1.63573330e+01 -2.67773258e+01 -2.59785659e-01 66 1.63692116e+01 -9.88630935e+00 1.40218774e+01 | 1.63692116e+01 -9.88630935e+00 1.40218774e+01 67 -6.10246934e+00 2.20141542e+01 -1.16995245e+01 | -6.10246934e+00 2.20141542e+01 -1.16995245e+01 68 -6.99425424e+01 -3.18753888e+01 1.23869841e+01 | -6.99425424e+01 -3.18753888e+01 1.23869841e+01 69 3.69125329e+01 6.34353541e+01 1.65059477e+01 | 3.69125329e+01 6.34353541e+01 1.65059477e+01 70 5.81726110e+01 -5.47011431e+01 1.20826140e+01 | 5.81726110e+01 -5.47011431e+01 1.20826140e+01 71 -3.02057811e+01 4.23244664e+01 -3.52593211e+01 | -3.02057811e+01 4.23244664e+01 -3.52593211e+01 72 -1.17291363e+01 -6.59685162e+00 -1.24269825e+00 | -1.17291363e+01 -6.59685162e+00 -1.24269825e+00 73 2.17612883e+01 -1.45400953e+01 3.90188880e+00 | 2.17612883e+01 -1.45400953e+01 3.90188880e+00 74 6.30856360e+00 -3.03595874e+00 -1.74417023e+00 | 6.30856360e+00 -3.03595874e+00 -1.74417023e+00 75 -1.32522355e+01 1.36769522e+00 5.92277945e+00 | -1.32522355e+01 1.36769522e+00 5.92277945e+00 76 2.45916047e+01 6.84363642e+00 -3.21510753e+00 | 2.45916047e+01 6.84363642e+00 -3.21510753e+00 77 7.00366498e+01 -1.65597833e+01 -4.80688569e+01 | 7.00366498e+01 -1.65597833e+01 -4.80688569e+01 78 -6.94519740e+00 1.01630193e+02 -1.29248991e+02 | -6.94519740e+00 1.01630193e+02 -1.29248991e+02 79 -3.55628223e+01 -1.21730387e+01 5.74744685e+01 | -3.55628223e+01 -1.21730387e+01 5.74744685e+01 80 -1.16221929e+01 -2.18321551e+01 3.00554354e+01 | -1.16221929e+01 -2.18321551e+01 3.00554354e+01 81 6.45655114e+00 1.55003060e+01 -3.55362359e+01 | 6.45655114e+00 1.55003060e+01 -3.55362359e+01 82 -6.57384225e+00 -6.78920869e+00 -5.27745167e-01 | -6.57384225e+00 -6.78920869e+00 -5.27745167e-01 83 -5.18878535e+01 -2.91338614e+01 2.44260321e+01 | -5.18878535e+01 -2.91338614e+01 2.44260321e+01 84 -2.58657426e+00 -1.37113935e+01 -1.53011938e+01 | -2.58657426e+00 -1.37113935e+01 -1.53011938e+01 85 5.81850328e+01 -1.18089608e+02 1.23594192e+02 | 5.81850328e+01 -1.18089608e+02 1.23594192e+02 86 3.28815468e+01 -3.15506001e+00 1.24289411e+01 | 3.28815468e+01 -3.15506001e+00 1.24289411e+01 87 -2.15650432e+01 3.02971525e+01 6.50654671e+00 | -2.15650432e+01 3.02971525e+01 6.50654671e+00 88 8.32190862e+00 1.39438760e+00 3.54582936e+00 | 8.32190862e+00 1.39438760e+00 3.54582936e+00 89 -3.93346545e+00 9.46546784e+00 -9.84688772e+00 | -3.93346545e+00 9.46546784e+00 -9.84688772e+00 90 2.53673278e+01 3.08948695e+01 -1.58006879e-01 | 2.53673278e+01 3.08948695e+01 -1.58006879e-01 91 -1.24831973e+01 6.45050832e+00 -1.46714595e+01 | -1.24831973e+01 6.45050832e+00 -1.46714595e+01 92 -4.35730536e+01 2.36041008e+01 8.04056370e+00 | -4.35730536e+01 2.36041008e+01 8.04056370e+00 93 3.58544895e+01 3.77300237e+01 -4.34376378e+01 | 3.58544895e+01 3.77300237e+01 -4.34376378e+01 94 2.21846532e+01 -3.08393324e+01 1.60342664e+01 | 2.21846532e+01 -3.08393324e+01 1.60342664e+01 95 -4.36955314e+01 1.77679546e+00 1.97853701e+01 | -4.36955314e+01 1.77679546e+00 1.97853701e+01 96 -3.53857007e+01 4.96740319e+00 -1.64961141e+01 | -3.53857007e+01 4.96740319e+00 -1.64961141e+01 97 -1.63573330e+01 -2.67773258e+01 -2.59785659e-01 | -1.63573330e+01 -2.67773258e+01 -2.59785659e-01 98 1.63692116e+01 -9.88630935e+00 1.40218774e+01 | 1.63692116e+01 -9.88630935e+00 1.40218774e+01 99 -6.10246934e+00 2.20141542e+01 -1.16995245e+01 | -6.10246934e+00 2.20141542e+01 -1.16995245e+01 100 -6.99425424e+01 -3.18753888e+01 1.23869841e+01 | -6.99425424e+01 -3.18753888e+01 1.23869841e+01 101 3.69125329e+01 6.34353541e+01 1.65059477e+01 | 3.69125329e+01 6.34353541e+01 1.65059477e+01 102 5.81726110e+01 -5.47011431e+01 1.20826140e+01 | 5.81726110e+01 -5.47011431e+01 1.20826140e+01 103 -3.02057811e+01 4.23244664e+01 -3.52593211e+01 | -3.02057811e+01 4.23244664e+01 -3.52593211e+01 104 -1.17291363e+01 -6.59685162e+00 -1.24269825e+00 | -1.17291363e+01 -6.59685162e+00 -1.24269825e+00 105 2.17612883e+01 -1.45400953e+01 3.90188880e+00 | 2.17612883e+01 -1.45400953e+01 3.90188880e+00 106 6.30856360e+00 -3.03595874e+00 -1.74417023e+00 | 6.30856360e+00 -3.03595874e+00 -1.74417023e+00 107 -1.32522355e+01 1.36769522e+00 5.92277945e+00 | -1.32522355e+01 1.36769522e+00 5.92277945e+00 108 2.45916047e+01 6.84363642e+00 -3.21510753e+00 | 2.45916047e+01 6.84363642e+00 -3.21510753e+00 109 7.00366498e+01 -1.65597833e+01 -4.80688569e+01 | 7.00366498e+01 -1.65597833e+01 -4.80688569e+01 110 -6.94519740e+00 1.01630193e+02 -1.29248991e+02 | -6.94519740e+00 1.01630193e+02 -1.29248991e+02 111 -3.55628223e+01 -1.21730387e+01 5.74744685e+01 | -3.55628223e+01 -1.21730387e+01 5.74744685e+01 112 -1.16221929e+01 -2.18321551e+01 3.00554354e+01 | -1.16221929e+01 -2.18321551e+01 3.00554354e+01 113 6.45655114e+00 1.55003060e+01 -3.55362359e+01 | 6.45655114e+00 1.55003060e+01 -3.55362359e+01 114 -6.57384225e+00 -6.78920869e+00 -5.27745167e-01 | -6.57384225e+00 -6.78920869e+00 -5.27745167e-01 115 -5.18878535e+01 -2.91338614e+01 2.44260321e+01 | -5.18878535e+01 -2.91338614e+01 2.44260321e+01 116 -2.58657426e+00 -1.37113935e+01 -1.53011938e+01 | -2.58657426e+00 -1.37113935e+01 -1.53011938e+01 117 5.81850328e+01 -1.18089608e+02 1.23594192e+02 | 5.81850328e+01 -1.18089608e+02 1.23594192e+02 118 3.28815468e+01 -3.15506001e+00 1.24289411e+01 | 3.28815468e+01 -3.15506001e+00 1.24289411e+01 119 -2.15650432e+01 3.02971525e+01 6.50654671e+00 | -2.15650432e+01 3.02971525e+01 6.50654671e+00 120 8.32190862e+00 1.39438760e+00 3.54582936e+00 | 8.32190862e+00 1.39438760e+00 3.54582936e+00 121 -3.93346545e+00 9.46546784e+00 -9.84688772e+00 | -3.93346545e+00 9.46546784e+00 -9.84688772e+00 122 2.53673278e+01 3.08948695e+01 -1.58006879e-01 | 2.53673278e+01 3.08948695e+01 -1.58006879e-01 123 -1.24831973e+01 6.45050832e+00 -1.46714595e+01 | -1.24831973e+01 6.45050832e+00 -1.46714595e+01 124 -4.35730536e+01 2.36041008e+01 8.04056370e+00 | -4.35730536e+01 2.36041008e+01 8.04056370e+00 125 3.58544895e+01 3.77300237e+01 -4.34376378e+01 | 3.58544895e+01 3.77300237e+01 -4.34376378e+01 126 2.21846532e+01 -3.08393324e+01 1.60342664e+01 | 2.21846532e+01 -3.08393324e+01 1.60342664e+01 127 -4.36955314e+01 1.77679546e+00 1.97853701e+01 | -4.36955314e+01 1.77679546e+00 1.97853701e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = FTF (Configuration in file "config-AlCuFeMgSi-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)) = 615.3917066169059 2^p V(r_1,...,r_N) = 615.3917066169057 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 -6.02620062e+00 7.79717842e+00 -8.31235422e+00 | -6.02620062e+00 7.79717842e+00 -8.31235422e+00 1 8.89161771e+00 -1.12926504e+00 -4.19071249e+01 | 8.89161771e+00 -1.12926504e+00 -4.19071249e+01 2 -1.26865485e+01 -1.54413611e+01 2.20736372e+01 | -1.26865485e+01 -1.54413611e+01 2.20736372e+01 3 -4.12594944e+01 -3.44229391e+01 1.82168689e+01 | -4.12594944e+01 -3.44229391e+01 1.82168689e+01 4 2.13022137e+01 4.16440171e+01 -1.19158376e+01 | 2.13022137e+01 4.16440171e+01 -1.19158376e+01 5 5.61808698e+00 9.68712646e+00 -8.59075167e+00 | 5.61808698e+00 9.68712646e+00 -8.59075167e+00 6 9.65102534e+00 -2.67062359e+00 6.25530871e+00 | 9.65102534e+00 -2.67062359e+00 6.25530871e+00 7 5.45936430e+01 -2.59627689e+02 -1.61050966e+02 | 5.45936430e+01 -2.59627689e+02 -1.61050966e+02 8 3.19495237e+01 4.31834408e+00 -8.01047837e+00 | 3.19495237e+01 4.31834408e+00 -8.01047837e+00 9 -1.75927331e+01 -5.00841669e+01 -1.27805413e+01 | -1.75927331e+01 -5.00841669e+01 -1.27805413e+01 10 -1.16622681e+02 9.45256251e+01 -8.56944106e+01 | -1.16622681e+02 9.45256251e+01 -8.56944106e+01 11 -3.97962966e+01 1.58858809e+00 -2.11446955e+01 | -3.97962966e+01 1.58858809e+00 -2.11446955e+01 12 -6.24453998e+01 -1.06777919e+01 -6.57583093e+01 | -6.24453998e+01 -1.06777919e+01 -6.57583093e+01 13 1.03285496e+01 3.51268729e+01 -4.44419368e+01 | 1.03285496e+01 3.51268729e+01 -4.44419368e+01 14 9.11285334e+01 -2.61834135e+01 7.04433728e+01 | 9.11285334e+01 -2.61834135e+01 7.04433728e+01 15 -5.46577000e+00 1.48037227e+00 2.09345705e+00 | -5.46577000e+00 1.48037227e+00 2.09345705e+00 16 -7.85702743e+00 -8.42799013e+01 -9.59604228e+01 | -7.85702743e+00 -8.42799013e+01 -9.59604228e+01 17 -2.83705891e+01 -2.75160580e+01 -5.51059313e+00 | -2.83705891e+01 -2.75160580e+01 -5.51059313e+00 18 3.25850081e+01 -3.63445405e+01 1.72310296e+01 | 3.25850081e+01 -3.63445405e+01 1.72310296e+01 19 -3.72035173e+01 1.03547901e+02 9.87556022e+01 | -3.72035173e+01 1.03547901e+02 9.87556022e+01 20 6.29737665e+00 -3.44686694e+00 -2.16052915e+01 | 6.29737665e+00 -3.44686694e+00 -2.16052915e+01 21 2.30166002e+00 -3.26766509e-01 -3.41704561e+01 | 2.30166002e+00 -3.26766509e-01 -3.41704561e+01 22 1.55357283e+01 -1.41871894e+01 2.84320176e+01 | 1.55357283e+01 -1.41871894e+01 2.84320176e+01 23 -1.74431314e+01 1.50421681e+01 4.53683337e+01 | -1.74431314e+01 1.50421681e+01 4.53683337e+01 24 -5.18019475e+01 -2.27701696e+01 -6.05545720e+00 | -5.18019475e+01 -2.27701696e+01 -6.05545720e+00 25 7.86744613e+01 5.85422275e+01 7.78809389e+00 | 7.86744613e+01 5.85422275e+01 7.78809389e+00 26 9.94895845e+00 -3.59880973e+01 5.17403973e+01 | 9.94895845e+00 -3.59880973e+01 5.17403973e+01 27 -4.33833655e+01 1.54327896e+01 3.70520720e+01 | -4.33833655e+01 1.54327896e+01 3.70520720e+01 28 9.36517133e+01 2.21902877e+02 2.22417874e+02 | 9.36517133e+01 2.21902877e+02 2.22417874e+02 29 6.93128628e+00 -3.67810088e+00 -4.56030779e+00 | 6.93128628e+00 -3.67810088e+00 -4.56030779e+00 30 1.02062647e+01 9.48054082e+00 1.28001533e+00 | 1.02062647e+01 9.48054082e+00 1.28001533e+00 31 -1.64094796e+00 8.65831190e+00 8.32185504e+00 | -1.64094796e+00 8.65831190e+00 8.32185504e+00 32 -6.02620062e+00 7.79717842e+00 -8.31235422e+00 | -6.02620062e+00 7.79717842e+00 -8.31235422e+00 33 8.89161771e+00 -1.12926504e+00 -4.19071249e+01 | 8.89161771e+00 -1.12926504e+00 -4.19071249e+01 34 -1.26865485e+01 -1.54413611e+01 2.20736372e+01 | -1.26865485e+01 -1.54413611e+01 2.20736372e+01 35 -4.12594944e+01 -3.44229391e+01 1.82168689e+01 | -4.12594944e+01 -3.44229391e+01 1.82168689e+01 36 2.13022137e+01 4.16440171e+01 -1.19158376e+01 | 2.13022137e+01 4.16440171e+01 -1.19158376e+01 37 5.61808698e+00 9.68712646e+00 -8.59075167e+00 | 5.61808698e+00 9.68712646e+00 -8.59075167e+00 38 9.65102534e+00 -2.67062359e+00 6.25530871e+00 | 9.65102534e+00 -2.67062359e+00 6.25530871e+00 39 5.45936430e+01 -2.59627689e+02 -1.61050966e+02 | 5.45936430e+01 -2.59627689e+02 -1.61050966e+02 40 3.19495237e+01 4.31834408e+00 -8.01047837e+00 | 3.19495237e+01 4.31834408e+00 -8.01047837e+00 41 -1.75927331e+01 -5.00841669e+01 -1.27805413e+01 | -1.75927331e+01 -5.00841669e+01 -1.27805413e+01 42 -1.16622681e+02 9.45256251e+01 -8.56944106e+01 | -1.16622681e+02 9.45256251e+01 -8.56944106e+01 43 -3.97962966e+01 1.58858809e+00 -2.11446955e+01 | -3.97962966e+01 1.58858809e+00 -2.11446955e+01 44 -6.24453998e+01 -1.06777919e+01 -6.57583093e+01 | -6.24453998e+01 -1.06777919e+01 -6.57583093e+01 45 1.03285496e+01 3.51268729e+01 -4.44419368e+01 | 1.03285496e+01 3.51268729e+01 -4.44419368e+01 46 9.11285334e+01 -2.61834135e+01 7.04433728e+01 | 9.11285334e+01 -2.61834135e+01 7.04433728e+01 47 -5.46577000e+00 1.48037227e+00 2.09345705e+00 | -5.46577000e+00 1.48037227e+00 2.09345705e+00 48 -7.85702743e+00 -8.42799013e+01 -9.59604228e+01 | -7.85702743e+00 -8.42799013e+01 -9.59604228e+01 49 -2.83705891e+01 -2.75160580e+01 -5.51059313e+00 | -2.83705891e+01 -2.75160580e+01 -5.51059313e+00 50 3.25850081e+01 -3.63445405e+01 1.72310296e+01 | 3.25850081e+01 -3.63445405e+01 1.72310296e+01 51 -3.72035173e+01 1.03547901e+02 9.87556022e+01 | -3.72035173e+01 1.03547901e+02 9.87556022e+01 52 6.29737665e+00 -3.44686694e+00 -2.16052915e+01 | 6.29737665e+00 -3.44686694e+00 -2.16052915e+01 53 2.30166002e+00 -3.26766509e-01 -3.41704561e+01 | 2.30166002e+00 -3.26766509e-01 -3.41704561e+01 54 1.55357283e+01 -1.41871894e+01 2.84320176e+01 | 1.55357283e+01 -1.41871894e+01 2.84320176e+01 55 -1.74431314e+01 1.50421681e+01 4.53683337e+01 | -1.74431314e+01 1.50421681e+01 4.53683337e+01 56 -5.18019475e+01 -2.27701696e+01 -6.05545720e+00 | -5.18019475e+01 -2.27701696e+01 -6.05545720e+00 57 7.86744613e+01 5.85422275e+01 7.78809389e+00 | 7.86744613e+01 5.85422275e+01 7.78809389e+00 58 9.94895845e+00 -3.59880973e+01 5.17403973e+01 | 9.94895845e+00 -3.59880973e+01 5.17403973e+01 59 -4.33833655e+01 1.54327896e+01 3.70520720e+01 | -4.33833655e+01 1.54327896e+01 3.70520720e+01 60 9.36517133e+01 2.21902877e+02 2.22417874e+02 | 9.36517133e+01 2.21902877e+02 2.22417874e+02 61 6.93128628e+00 -3.67810088e+00 -4.56030779e+00 | 6.93128628e+00 -3.67810088e+00 -4.56030779e+00 62 1.02062647e+01 9.48054082e+00 1.28001533e+00 | 1.02062647e+01 9.48054082e+00 1.28001533e+00 63 -1.64094796e+00 8.65831190e+00 8.32185504e+00 | -1.64094796e+00 8.65831190e+00 8.32185504e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = FFT (Configuration in file "config-AlCuFeMgSi-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)) = 268.4853383110682 2^p V(r_1,...,r_N) = 268.4853383110681 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 -2.07585202e+01 -1.15414973e+01 2.60382782e+00 | -2.07585202e+01 -1.15414973e+01 2.60382782e+00 1 2.18562602e+01 -4.29767014e-01 -3.26274599e+01 | 2.18562602e+01 -4.29767014e-01 -3.26274599e+01 2 9.38785537e+00 -1.57880134e+01 8.47427784e+00 | 9.38785537e+00 -1.57880134e+01 8.47427784e+00 3 -1.54079672e+00 -1.50531962e+01 2.31579765e+01 | -1.54079672e+00 -1.50531962e+01 2.31579765e+01 4 -2.14306811e+01 -1.40544008e+01 -5.39416608e+00 | -2.14306811e+01 -1.40544008e+01 -5.39416608e+00 5 1.00813161e+01 4.27882814e+00 -8.97928635e+00 | 1.00813161e+01 4.27882814e+00 -8.97928635e+00 6 2.01803878e+01 -7.92812165e+00 4.75862137e+00 | 2.01803878e+01 -7.92812165e+00 4.75862137e+00 7 1.17529557e+01 -2.42878682e+01 2.30776207e+00 | 1.17529557e+01 -2.42878682e+01 2.30776207e+00 8 -2.18810795e+01 2.54488640e+01 -2.51689377e+01 | -2.18810795e+01 2.54488640e+01 -2.51689377e+01 9 4.74697440e+00 4.48877476e+01 -7.09040696e+00 | 4.74697440e+00 4.48877476e+01 -7.09040696e+00 10 1.12346960e+00 -1.89666032e+01 2.98061451e+01 | 1.12346960e+00 -1.89666032e+01 2.98061451e+01 11 -3.40386594e+01 4.88084056e+01 1.59124570e+01 | -3.40386594e+01 4.88084056e+01 1.59124570e+01 12 -1.24639014e+01 -3.24161219e+01 1.78644711e+01 | -1.24639014e+01 -3.24161219e+01 1.78644711e+01 13 4.40136021e+00 -1.20542800e+00 -2.15501737e+00 | 4.40136021e+00 -1.20542800e+00 -2.15501737e+00 14 1.56486455e+01 1.22271818e+01 4.72577984e+00 | 1.56486455e+01 1.22271818e+01 4.72577984e+00 15 -5.07278560e+00 1.15501313e+01 1.31259589e+01 | -5.07278560e+00 1.15501313e+01 1.31259589e+01 16 -1.41595263e+01 -2.16544562e+01 -1.09608473e+01 | -1.41595263e+01 -2.16544562e+01 -1.09608473e+01 17 9.46555857e+00 1.69314997e+00 -2.18506265e+01 | 9.46555857e+00 1.69314997e+00 -2.18506265e+01 18 1.99661861e+01 -1.76955284e+01 1.17053610e+01 | 1.99661861e+01 -1.76955284e+01 1.17053610e+01 19 -1.45723768e+01 1.53616121e+01 6.06549620e+00 | -1.45723768e+01 1.53616121e+01 6.06549620e+00 20 -7.18602992e+00 -1.05630924e+01 1.63086032e+00 | -7.18602992e+00 -1.05630924e+01 1.63086032e+00 21 1.48093482e+01 8.97205212e+00 9.32292585e+00 | 1.48093482e+01 8.97205212e+00 9.32292585e+00 22 7.47300502e+00 -9.44800856e+00 -7.32374332e+00 | 7.47300502e+00 -9.44800856e+00 -7.32374332e+00 23 2.92311926e-01 -2.15774449e+00 6.66761399e+00 | 2.92311926e-01 -2.15774449e+00 6.66761399e+00 24 -9.41165079e+00 -2.36315662e+01 -2.03469711e+01 | -9.41165079e+00 -2.36315662e+01 -2.03469711e+01 25 2.68563667e+01 3.19763314e+01 -3.06257274e+01 | 2.68563667e+01 3.19763314e+01 -3.06257274e+01 26 6.94089988e+01 -9.88187430e+01 6.38246049e+00 | 6.94089988e+01 -9.88187430e+01 6.38246049e+00 27 -1.04826195e+02 1.01101183e+02 1.01274561e+01 | -1.04826195e+02 1.01101183e+02 1.01274561e+01 28 -6.73918845e+00 3.42388861e+00 -2.83529421e+00 | -6.73918845e+00 3.42388861e+00 -2.83529421e+00 29 1.08177201e+01 3.62788284e+00 -9.56962997e-01 | 1.08177201e+01 3.62788284e+00 -9.56962997e-01 30 1.79958869e+01 -5.52431297e+00 -1.62363399e+00 | 1.79958869e+01 -5.52431297e+00 -1.62363399e+00 31 -2.18321632e+00 1.78072115e+01 3.29962978e+00 | -2.18321632e+00 1.78072115e+01 3.29962978e+00 32 -2.07585202e+01 -1.15414973e+01 2.60382782e+00 | -2.07585202e+01 -1.15414973e+01 2.60382782e+00 33 2.18562602e+01 -4.29767014e-01 -3.26274599e+01 | 2.18562602e+01 -4.29767014e-01 -3.26274599e+01 34 9.38785537e+00 -1.57880134e+01 8.47427784e+00 | 9.38785537e+00 -1.57880134e+01 8.47427784e+00 35 -1.54079672e+00 -1.50531962e+01 2.31579765e+01 | -1.54079672e+00 -1.50531962e+01 2.31579765e+01 36 -2.14306811e+01 -1.40544008e+01 -5.39416608e+00 | -2.14306811e+01 -1.40544008e+01 -5.39416608e+00 37 1.00813161e+01 4.27882814e+00 -8.97928635e+00 | 1.00813161e+01 4.27882814e+00 -8.97928635e+00 38 2.01803878e+01 -7.92812165e+00 4.75862137e+00 | 2.01803878e+01 -7.92812165e+00 4.75862137e+00 39 1.17529557e+01 -2.42878682e+01 2.30776207e+00 | 1.17529557e+01 -2.42878682e+01 2.30776207e+00 40 -2.18810795e+01 2.54488640e+01 -2.51689377e+01 | -2.18810795e+01 2.54488640e+01 -2.51689377e+01 41 4.74697440e+00 4.48877476e+01 -7.09040696e+00 | 4.74697440e+00 4.48877476e+01 -7.09040696e+00 42 1.12346960e+00 -1.89666032e+01 2.98061451e+01 | 1.12346960e+00 -1.89666032e+01 2.98061451e+01 43 -3.40386594e+01 4.88084056e+01 1.59124570e+01 | -3.40386594e+01 4.88084056e+01 1.59124570e+01 44 -1.24639014e+01 -3.24161219e+01 1.78644711e+01 | -1.24639014e+01 -3.24161219e+01 1.78644711e+01 45 4.40136021e+00 -1.20542800e+00 -2.15501737e+00 | 4.40136021e+00 -1.20542800e+00 -2.15501737e+00 46 1.56486455e+01 1.22271818e+01 4.72577984e+00 | 1.56486455e+01 1.22271818e+01 4.72577984e+00 47 -5.07278560e+00 1.15501313e+01 1.31259589e+01 | -5.07278560e+00 1.15501313e+01 1.31259589e+01 48 -1.41595263e+01 -2.16544562e+01 -1.09608473e+01 | -1.41595263e+01 -2.16544562e+01 -1.09608473e+01 49 9.46555857e+00 1.69314997e+00 -2.18506265e+01 | 9.46555857e+00 1.69314997e+00 -2.18506265e+01 50 1.99661861e+01 -1.76955284e+01 1.17053610e+01 | 1.99661861e+01 -1.76955284e+01 1.17053610e+01 51 -1.45723768e+01 1.53616121e+01 6.06549620e+00 | -1.45723768e+01 1.53616121e+01 6.06549620e+00 52 -7.18602992e+00 -1.05630924e+01 1.63086032e+00 | -7.18602992e+00 -1.05630924e+01 1.63086032e+00 53 1.48093482e+01 8.97205212e+00 9.32292585e+00 | 1.48093482e+01 8.97205212e+00 9.32292585e+00 54 7.47300502e+00 -9.44800856e+00 -7.32374332e+00 | 7.47300502e+00 -9.44800856e+00 -7.32374332e+00 55 2.92311926e-01 -2.15774449e+00 6.66761399e+00 | 2.92311926e-01 -2.15774449e+00 6.66761399e+00 56 -9.41165079e+00 -2.36315662e+01 -2.03469711e+01 | -9.41165079e+00 -2.36315662e+01 -2.03469711e+01 57 2.68563667e+01 3.19763314e+01 -3.06257274e+01 | 2.68563667e+01 3.19763314e+01 -3.06257274e+01 58 6.94089988e+01 -9.88187430e+01 6.38246049e+00 | 6.94089988e+01 -9.88187430e+01 6.38246049e+00 59 -1.04826195e+02 1.01101183e+02 1.01274561e+01 | -1.04826195e+02 1.01101183e+02 1.01274561e+01 60 -6.73918845e+00 3.42388861e+00 -2.83529421e+00 | -6.73918845e+00 3.42388861e+00 -2.83529421e+00 61 1.08177201e+01 3.62788284e+00 -9.56962997e-01 | 1.08177201e+01 3.62788284e+00 -9.56962997e-01 62 1.79958869e+01 -5.52431297e+00 -1.62363399e+00 | 1.79958869e+01 -5.52431297e+00 -1.62363399e+00 63 -2.18321632e+00 1.78072115e+01 3.29962978e+00 | -2.18321632e+00 1.78072115e+01 3.29962978e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.