!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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) = 124.43306898989306 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) = 112.19360781875834 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) = 13.521834153608106 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) = 94.71708991425668 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) = 47.67674175694897 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) = 33.08822221300904 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) = 5.585288446985776 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) = 38.57024724467875 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) = -9.258230240593754 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) = 10.912042649703489 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) = 3.6835669764620387 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) = 275.6963141760906 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) = 147.70015730380132 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) = 19.62571931212599 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) = 31.013754755581218 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) = 181.1645756472465 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) = -14.991918183463735 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) = 47.80391333439133 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) = 684.9980333731061 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) = 436.4538933395617 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) = 103.77414506832837 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) = 453.13683771426383 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) = 252.0086407679105 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) = 93.63691154236516 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) = 1698.2973731846496 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 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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 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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) = 692.0180063951201 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) = 699.1892438755277 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) = 785.397720572176 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) = 615.3917066169056 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) = 268.48533831106823 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.