!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Erhart_Juslin_Goy_Nordlund_Mueller_Albe_ZnO__MO_616776018688_001 Supported species : O Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 568.854012842 2^p V(r_1,...,r_N) = 568.854012842 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 -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 | -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 1 4.62548133e+01 1.66430711e+01 -2.56678279e+01 | 4.62548133e+01 1.66430711e+01 -2.56678279e+01 2 3.85560775e+01 -4.84032082e+01 6.22336766e+01 | 3.85560775e+01 -4.84032082e+01 6.22336766e+01 3 -4.10087232e+01 1.64108575e+02 9.95254389e+01 | -4.10087232e+01 1.64108575e+02 9.95254389e+01 4 -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 | -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 5 4.62548133e+01 1.66430711e+01 -2.56678279e+01 | 4.62548133e+01 1.66430711e+01 -2.56678279e+01 6 3.85560775e+01 -4.84032082e+01 6.22336766e+01 | 3.85560775e+01 -4.84032082e+01 6.22336766e+01 7 -4.10087232e+01 1.64108575e+02 9.95254389e+01 | -4.10087232e+01 1.64108575e+02 9.95254389e+01 8 -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 | -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 9 4.62548133e+01 1.66430711e+01 -2.56678279e+01 | 4.62548133e+01 1.66430711e+01 -2.56678279e+01 10 3.85560775e+01 -4.84032082e+01 6.22336766e+01 | 3.85560775e+01 -4.84032082e+01 6.22336766e+01 11 -4.10087232e+01 1.64108575e+02 9.95254389e+01 | -4.10087232e+01 1.64108575e+02 9.95254389e+01 12 -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 | -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 13 4.62548133e+01 1.66430711e+01 -2.56678279e+01 | 4.62548133e+01 1.66430711e+01 -2.56678279e+01 14 3.85560775e+01 -4.84032082e+01 6.22336766e+01 | 3.85560775e+01 -4.84032082e+01 6.22336766e+01 15 -4.10087232e+01 1.64108575e+02 9.95254389e+01 | -4.10087232e+01 1.64108575e+02 9.95254389e+01 16 -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 | -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 17 4.62548133e+01 1.66430711e+01 -2.56678279e+01 | 4.62548133e+01 1.66430711e+01 -2.56678279e+01 18 3.85560775e+01 -4.84032082e+01 6.22336766e+01 | 3.85560775e+01 -4.84032082e+01 6.22336766e+01 19 -4.10087232e+01 1.64108575e+02 9.95254389e+01 | -4.10087232e+01 1.64108575e+02 9.95254389e+01 20 -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 | -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 21 4.62548133e+01 1.66430711e+01 -2.56678279e+01 | 4.62548133e+01 1.66430711e+01 -2.56678279e+01 22 3.85560775e+01 -4.84032082e+01 6.22336766e+01 | 3.85560775e+01 -4.84032082e+01 6.22336766e+01 23 -4.10087232e+01 1.64108575e+02 9.95254389e+01 | -4.10087232e+01 1.64108575e+02 9.95254389e+01 24 -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 | -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 25 4.62548133e+01 1.66430711e+01 -2.56678279e+01 | 4.62548133e+01 1.66430711e+01 -2.56678279e+01 26 3.85560775e+01 -4.84032082e+01 6.22336766e+01 | 3.85560775e+01 -4.84032082e+01 6.22336766e+01 27 -4.10087232e+01 1.64108575e+02 9.95254389e+01 | -4.10087232e+01 1.64108575e+02 9.95254389e+01 28 -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 | -4.38021676e+01 -1.32348438e+02 -1.36091288e+02 29 4.62548133e+01 1.66430711e+01 -2.56678279e+01 | 4.62548133e+01 1.66430711e+01 -2.56678279e+01 30 3.85560775e+01 -4.84032082e+01 6.22336766e+01 | 3.85560775e+01 -4.84032082e+01 6.22336766e+01 31 -4.10087232e+01 1.64108575e+02 9.95254389e+01 | -4.10087232e+01 1.64108575e+02 9.95254389e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = -2.70696314517 2^p V(r_1,...,r_N) = -2.70696314517 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 2.76830172e+00 -1.30783569e+00 1.15222954e-02 | 2.76830172e+00 -1.30783569e+00 1.15222954e-02 1 -3.34019904e+00 8.75193470e-01 -1.11219786e+00 | -3.34019904e+00 8.75193470e-01 -1.11219786e+00 2 1.09191936e+00 -1.42084272e+00 2.24628655e-01 | 1.09191936e+00 -1.42084272e+00 2.24628655e-01 3 -5.20022040e-01 1.85348494e+00 8.76046907e-01 | -5.20022040e-01 1.85348494e+00 8.76046907e-01 4 2.76830172e+00 -1.30783569e+00 1.15222954e-02 | 2.76830172e+00 -1.30783569e+00 1.15222954e-02 5 -3.34019904e+00 8.75193470e-01 -1.11219786e+00 | -3.34019904e+00 8.75193470e-01 -1.11219786e+00 6 1.09191936e+00 -1.42084272e+00 2.24628655e-01 | 1.09191936e+00 -1.42084272e+00 2.24628655e-01 7 -5.20022040e-01 1.85348494e+00 8.76046907e-01 | -5.20022040e-01 1.85348494e+00 8.76046907e-01 8 2.76830172e+00 -1.30783569e+00 1.15222954e-02 | 2.76830172e+00 -1.30783569e+00 1.15222954e-02 9 -3.34019904e+00 8.75193470e-01 -1.11219786e+00 | -3.34019904e+00 8.75193470e-01 -1.11219786e+00 10 1.09191936e+00 -1.42084272e+00 2.24628655e-01 | 1.09191936e+00 -1.42084272e+00 2.24628655e-01 11 -5.20022040e-01 1.85348494e+00 8.76046907e-01 | -5.20022040e-01 1.85348494e+00 8.76046907e-01 12 2.76830172e+00 -1.30783569e+00 1.15222954e-02 | 2.76830172e+00 -1.30783569e+00 1.15222954e-02 13 -3.34019904e+00 8.75193470e-01 -1.11219786e+00 | -3.34019904e+00 8.75193470e-01 -1.11219786e+00 14 1.09191936e+00 -1.42084272e+00 2.24628655e-01 | 1.09191936e+00 -1.42084272e+00 2.24628655e-01 15 -5.20022040e-01 1.85348494e+00 8.76046907e-01 | -5.20022040e-01 1.85348494e+00 8.76046907e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.0845354829 2^p V(r_1,...,r_N) = -2.0845354829 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 -2.36914822e+00 8.65281677e-02 -2.27317762e+00 | -2.36914822e+00 8.65281677e-02 -2.27317762e+00 1 2.27508071e+00 3.30176691e-01 1.91711615e+00 | 2.27508071e+00 3.30176691e-01 1.91711615e+00 2 1.83803864e+00 -1.19241623e+00 2.01203420e+00 | 1.83803864e+00 -1.19241623e+00 2.01203420e+00 3 -1.74397114e+00 7.75711367e-01 -1.65597273e+00 | -1.74397114e+00 7.75711367e-01 -1.65597273e+00 4 -2.36914822e+00 8.65281677e-02 -2.27317762e+00 | -2.36914822e+00 8.65281677e-02 -2.27317762e+00 5 2.27508071e+00 3.30176691e-01 1.91711615e+00 | 2.27508071e+00 3.30176691e-01 1.91711615e+00 6 1.83803864e+00 -1.19241623e+00 2.01203420e+00 | 1.83803864e+00 -1.19241623e+00 2.01203420e+00 7 -1.74397114e+00 7.75711367e-01 -1.65597273e+00 | -1.74397114e+00 7.75711367e-01 -1.65597273e+00 8 -2.36914822e+00 8.65281677e-02 -2.27317762e+00 | -2.36914822e+00 8.65281677e-02 -2.27317762e+00 9 2.27508071e+00 3.30176691e-01 1.91711615e+00 | 2.27508071e+00 3.30176691e-01 1.91711615e+00 10 1.83803864e+00 -1.19241623e+00 2.01203420e+00 | 1.83803864e+00 -1.19241623e+00 2.01203420e+00 11 -1.74397114e+00 7.75711367e-01 -1.65597273e+00 | -1.74397114e+00 7.75711367e-01 -1.65597273e+00 12 -2.36914822e+00 8.65281677e-02 -2.27317762e+00 | -2.36914822e+00 8.65281677e-02 -2.27317762e+00 13 2.27508071e+00 3.30176691e-01 1.91711615e+00 | 2.27508071e+00 3.30176691e-01 1.91711615e+00 14 1.83803864e+00 -1.19241623e+00 2.01203420e+00 | 1.83803864e+00 -1.19241623e+00 2.01203420e+00 15 -1.74397114e+00 7.75711367e-01 -1.65597273e+00 | -1.74397114e+00 7.75711367e-01 -1.65597273e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.79299672872 2^p V(r_1,...,r_N) = -3.79299672872 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 2.68041826e-01 -2.51340431e-01 -6.44024614e-02 | 2.68041826e-01 -2.51340431e-01 -6.44024614e-02 1 -1.93133753e-01 2.46234938e-01 3.02418798e-01 | -1.93133753e-01 2.46234938e-01 3.02418798e-01 2 5.73233494e-02 3.38532338e-01 4.90240067e-02 | 5.73233494e-02 3.38532338e-01 4.90240067e-02 3 -1.32231422e-01 -3.33426845e-01 -2.87040343e-01 | -1.32231422e-01 -3.33426845e-01 -2.87040343e-01 4 2.68041826e-01 -2.51340431e-01 -6.44024614e-02 | 2.68041826e-01 -2.51340431e-01 -6.44024614e-02 5 -1.93133753e-01 2.46234938e-01 3.02418798e-01 | -1.93133753e-01 2.46234938e-01 3.02418798e-01 6 5.73233494e-02 3.38532338e-01 4.90240067e-02 | 5.73233494e-02 3.38532338e-01 4.90240067e-02 7 -1.32231422e-01 -3.33426845e-01 -2.87040343e-01 | -1.32231422e-01 -3.33426845e-01 -2.87040343e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = -0.312482082671 2^p V(r_1,...,r_N) = -0.312482082671 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 -3.01968778e+00 1.23432145e+00 4.97189725e-01 | -3.01968778e+00 1.23432145e+00 4.97189725e-01 1 2.42605191e+00 1.67457456e+00 2.71289844e+00 | 2.42605191e+00 1.67457456e+00 2.71289844e+00 2 2.14033113e+00 -1.81435442e+00 -2.42774870e+00 | 2.14033113e+00 -1.81435442e+00 -2.42774870e+00 3 -1.54669526e+00 -1.09454159e+00 -7.82339465e-01 | -1.54669526e+00 -1.09454159e+00 -7.82339465e-01 4 -3.01968778e+00 1.23432145e+00 4.97189725e-01 | -3.01968778e+00 1.23432145e+00 4.97189725e-01 5 2.42605191e+00 1.67457456e+00 2.71289844e+00 | 2.42605191e+00 1.67457456e+00 2.71289844e+00 6 2.14033113e+00 -1.81435442e+00 -2.42774870e+00 | 2.14033113e+00 -1.81435442e+00 -2.42774870e+00 7 -1.54669526e+00 -1.09454159e+00 -7.82339465e-01 | -1.54669526e+00 -1.09454159e+00 -7.82339465e-01 8 -3.01968778e+00 1.23432145e+00 4.97189725e-01 | -3.01968778e+00 1.23432145e+00 4.97189725e-01 9 2.42605191e+00 1.67457456e+00 2.71289844e+00 | 2.42605191e+00 1.67457456e+00 2.71289844e+00 10 2.14033113e+00 -1.81435442e+00 -2.42774870e+00 | 2.14033113e+00 -1.81435442e+00 -2.42774870e+00 11 -1.54669526e+00 -1.09454159e+00 -7.82339465e-01 | -1.54669526e+00 -1.09454159e+00 -7.82339465e-01 12 -3.01968778e+00 1.23432145e+00 4.97189725e-01 | -3.01968778e+00 1.23432145e+00 4.97189725e-01 13 2.42605191e+00 1.67457456e+00 2.71289844e+00 | 2.42605191e+00 1.67457456e+00 2.71289844e+00 14 2.14033113e+00 -1.81435442e+00 -2.42774870e+00 | 2.14033113e+00 -1.81435442e+00 -2.42774870e+00 15 -1.54669526e+00 -1.09454159e+00 -7.82339465e-01 | -1.54669526e+00 -1.09454159e+00 -7.82339465e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.80064885372 2^p V(r_1,...,r_N) = -2.80064885372 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 5.44480391e-01 -2.88872623e-01 3.28400990e-01 | 5.44480391e-01 -2.88872623e-01 3.28400990e-01 1 -2.90233936e-01 -1.78611944e-01 -6.82084370e-02 | -2.90233936e-01 -1.78611944e-01 -6.82084370e-02 2 1.71412191e+00 -1.05371984e+00 8.59365929e-03 | 1.71412191e+00 -1.05371984e+00 8.59365929e-03 3 -1.96836836e+00 1.52120441e+00 -2.68786212e-01 | -1.96836836e+00 1.52120441e+00 -2.68786212e-01 4 5.44480391e-01 -2.88872623e-01 3.28400990e-01 | 5.44480391e-01 -2.88872623e-01 3.28400990e-01 5 -2.90233936e-01 -1.78611944e-01 -6.82084370e-02 | -2.90233936e-01 -1.78611944e-01 -6.82084370e-02 6 1.71412191e+00 -1.05371984e+00 8.59365929e-03 | 1.71412191e+00 -1.05371984e+00 8.59365929e-03 7 -1.96836836e+00 1.52120441e+00 -2.68786212e-01 | -1.96836836e+00 1.52120441e+00 -2.68786212e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = -3.73669220656 2^p V(r_1,...,r_N) = -3.73669220656 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 4.68536379e-01 -1.57855555e-01 2.84027291e-01 | 4.68536379e-01 -1.57855555e-01 2.84027291e-01 1 -5.04757671e-01 -1.78098856e-01 -3.35754197e-01 | -5.04757671e-01 -1.78098856e-01 -3.35754197e-01 2 -3.88370383e-01 9.34681191e-02 5.76027229e-01 | -3.88370383e-01 9.34681191e-02 5.76027229e-01 3 4.24591675e-01 2.42486292e-01 -5.24300323e-01 | 4.24591675e-01 2.42486292e-01 -5.24300323e-01 4 4.68536379e-01 -1.57855555e-01 2.84027291e-01 | 4.68536379e-01 -1.57855555e-01 2.84027291e-01 5 -5.04757671e-01 -1.78098856e-01 -3.35754197e-01 | -5.04757671e-01 -1.78098856e-01 -3.35754197e-01 6 -3.88370383e-01 9.34681191e-02 5.76027229e-01 | -3.88370383e-01 9.34681191e-02 5.76027229e-01 7 4.24591675e-01 2.42486292e-01 -5.24300323e-01 | 4.24591675e-01 2.42486292e-01 -5.24300323e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 3066.56800624 2^p V(r_1,...,r_N) = 3066.56800624 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 -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 | -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 1 4.17470441e+02 4.15941874e+02 -2.93019232e+02 | 4.17470441e+02 4.15941874e+02 -2.93019232e+02 2 2.21718156e+02 -1.56487574e+02 2.12176314e+02 | 2.21718156e+02 -1.56487574e+02 2.12176314e+02 3 -5.34070167e+02 7.64268064e+01 4.22027188e+02 | -5.34070167e+02 7.64268064e+01 4.22027188e+02 4 -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 | -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 5 4.17470441e+02 4.15941874e+02 -2.93019232e+02 | 4.17470441e+02 4.15941874e+02 -2.93019232e+02 6 2.21718156e+02 -1.56487574e+02 2.12176314e+02 | 2.21718156e+02 -1.56487574e+02 2.12176314e+02 7 -5.34070167e+02 7.64268064e+01 4.22027188e+02 | -5.34070167e+02 7.64268064e+01 4.22027188e+02 8 -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 | -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 9 4.17470441e+02 4.15941874e+02 -2.93019232e+02 | 4.17470441e+02 4.15941874e+02 -2.93019232e+02 10 2.21718156e+02 -1.56487574e+02 2.12176314e+02 | 2.21718156e+02 -1.56487574e+02 2.12176314e+02 11 -5.34070167e+02 7.64268064e+01 4.22027188e+02 | -5.34070167e+02 7.64268064e+01 4.22027188e+02 12 -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 | -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 13 4.17470441e+02 4.15941874e+02 -2.93019232e+02 | 4.17470441e+02 4.15941874e+02 -2.93019232e+02 14 2.21718156e+02 -1.56487574e+02 2.12176314e+02 | 2.21718156e+02 -1.56487574e+02 2.12176314e+02 15 -5.34070167e+02 7.64268064e+01 4.22027188e+02 | -5.34070167e+02 7.64268064e+01 4.22027188e+02 16 -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 | -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 17 4.17470441e+02 4.15941874e+02 -2.93019232e+02 | 4.17470441e+02 4.15941874e+02 -2.93019232e+02 18 2.21718156e+02 -1.56487574e+02 2.12176314e+02 | 2.21718156e+02 -1.56487574e+02 2.12176314e+02 19 -5.34070167e+02 7.64268064e+01 4.22027188e+02 | -5.34070167e+02 7.64268064e+01 4.22027188e+02 20 -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 | -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 21 4.17470441e+02 4.15941874e+02 -2.93019232e+02 | 4.17470441e+02 4.15941874e+02 -2.93019232e+02 22 2.21718156e+02 -1.56487574e+02 2.12176314e+02 | 2.21718156e+02 -1.56487574e+02 2.12176314e+02 23 -5.34070167e+02 7.64268064e+01 4.22027188e+02 | -5.34070167e+02 7.64268064e+01 4.22027188e+02 24 -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 | -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 25 4.17470441e+02 4.15941874e+02 -2.93019232e+02 | 4.17470441e+02 4.15941874e+02 -2.93019232e+02 26 2.21718156e+02 -1.56487574e+02 2.12176314e+02 | 2.21718156e+02 -1.56487574e+02 2.12176314e+02 27 -5.34070167e+02 7.64268064e+01 4.22027188e+02 | -5.34070167e+02 7.64268064e+01 4.22027188e+02 28 -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 | -1.05118430e+02 -3.35881106e+02 -3.41184269e+02 29 4.17470441e+02 4.15941874e+02 -2.93019232e+02 | 4.17470441e+02 4.15941874e+02 -2.93019232e+02 30 2.21718156e+02 -1.56487574e+02 2.12176314e+02 | 2.21718156e+02 -1.56487574e+02 2.12176314e+02 31 -5.34070167e+02 7.64268064e+01 4.22027188e+02 | -5.34070167e+02 7.64268064e+01 4.22027188e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 46.5283926192 2^p V(r_1,...,r_N) = 46.5283926192 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 -2.00159832e+01 1.89383224e+01 -2.67144599e+00 | -2.00159832e+01 1.89383224e+01 -2.67144599e+00 1 1.86055753e+01 -1.77797346e+01 -6.91603530e+00 | 1.86055753e+01 -1.77797346e+01 -6.91603530e+00 2 -1.07282780e+01 -1.22564753e+01 6.52412610e+00 | -1.07282780e+01 -1.22564753e+01 6.52412610e+00 3 1.21386859e+01 1.10978876e+01 3.06335519e+00 | 1.21386859e+01 1.10978876e+01 3.06335519e+00 4 -2.00159832e+01 1.89383224e+01 -2.67144599e+00 | -2.00159832e+01 1.89383224e+01 -2.67144599e+00 5 1.86055753e+01 -1.77797346e+01 -6.91603530e+00 | 1.86055753e+01 -1.77797346e+01 -6.91603530e+00 6 -1.07282780e+01 -1.22564753e+01 6.52412610e+00 | -1.07282780e+01 -1.22564753e+01 6.52412610e+00 7 1.21386859e+01 1.10978876e+01 3.06335519e+00 | 1.21386859e+01 1.10978876e+01 3.06335519e+00 8 -2.00159832e+01 1.89383224e+01 -2.67144599e+00 | -2.00159832e+01 1.89383224e+01 -2.67144599e+00 9 1.86055753e+01 -1.77797346e+01 -6.91603530e+00 | 1.86055753e+01 -1.77797346e+01 -6.91603530e+00 10 -1.07282780e+01 -1.22564753e+01 6.52412610e+00 | -1.07282780e+01 -1.22564753e+01 6.52412610e+00 11 1.21386859e+01 1.10978876e+01 3.06335519e+00 | 1.21386859e+01 1.10978876e+01 3.06335519e+00 12 -2.00159832e+01 1.89383224e+01 -2.67144599e+00 | -2.00159832e+01 1.89383224e+01 -2.67144599e+00 13 1.86055753e+01 -1.77797346e+01 -6.91603530e+00 | 1.86055753e+01 -1.77797346e+01 -6.91603530e+00 14 -1.07282780e+01 -1.22564753e+01 6.52412610e+00 | -1.07282780e+01 -1.22564753e+01 6.52412610e+00 15 1.21386859e+01 1.10978876e+01 3.06335519e+00 | 1.21386859e+01 1.10978876e+01 3.06335519e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 67.8248921445 2^p V(r_1,...,r_N) = 67.8248921445 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 -8.77467505e+00 -2.20031982e+01 9.85208480e+00 | -8.77467505e+00 -2.20031982e+01 9.85208480e+00 1 2.53047588e+01 1.82028418e+01 -1.19203105e+01 | 2.53047588e+01 1.82028418e+01 -1.19203105e+01 2 1.87067896e+00 -1.14191472e+01 -5.39590657e+00 | 1.87067896e+00 -1.14191472e+01 -5.39590657e+00 3 -1.84007627e+01 1.52195036e+01 7.46413232e+00 | -1.84007627e+01 1.52195036e+01 7.46413232e+00 4 -8.77467505e+00 -2.20031982e+01 9.85208480e+00 | -8.77467505e+00 -2.20031982e+01 9.85208480e+00 5 2.53047588e+01 1.82028418e+01 -1.19203105e+01 | 2.53047588e+01 1.82028418e+01 -1.19203105e+01 6 1.87067896e+00 -1.14191472e+01 -5.39590657e+00 | 1.87067896e+00 -1.14191472e+01 -5.39590657e+00 7 -1.84007627e+01 1.52195036e+01 7.46413232e+00 | -1.84007627e+01 1.52195036e+01 7.46413232e+00 8 -8.77467505e+00 -2.20031982e+01 9.85208480e+00 | -8.77467505e+00 -2.20031982e+01 9.85208480e+00 9 2.53047588e+01 1.82028418e+01 -1.19203105e+01 | 2.53047588e+01 1.82028418e+01 -1.19203105e+01 10 1.87067896e+00 -1.14191472e+01 -5.39590657e+00 | 1.87067896e+00 -1.14191472e+01 -5.39590657e+00 11 -1.84007627e+01 1.52195036e+01 7.46413232e+00 | -1.84007627e+01 1.52195036e+01 7.46413232e+00 12 -8.77467505e+00 -2.20031982e+01 9.85208480e+00 | -8.77467505e+00 -2.20031982e+01 9.85208480e+00 13 2.53047588e+01 1.82028418e+01 -1.19203105e+01 | 2.53047588e+01 1.82028418e+01 -1.19203105e+01 14 1.87067896e+00 -1.14191472e+01 -5.39590657e+00 | 1.87067896e+00 -1.14191472e+01 -5.39590657e+00 15 -1.84007627e+01 1.52195036e+01 7.46413232e+00 | -1.84007627e+01 1.52195036e+01 7.46413232e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 9.37384064842 2^p V(r_1,...,r_N) = 9.37384064842 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 -6.84035001e+00 -6.27020640e+00 -1.01337143e+01 | -6.84035001e+00 -6.27020640e+00 -1.01337143e+01 1 6.66941768e+00 4.03910589e+00 -1.27595782e+01 | 6.66941768e+00 4.03910589e+00 -1.27595782e+01 2 4.61972647e+00 -2.58501498e+00 1.18889602e+01 | 4.61972647e+00 -2.58501498e+00 1.18889602e+01 3 -4.44879414e+00 4.81611549e+00 1.10043323e+01 | -4.44879414e+00 4.81611549e+00 1.10043323e+01 4 -6.84035001e+00 -6.27020640e+00 -1.01337143e+01 | -6.84035001e+00 -6.27020640e+00 -1.01337143e+01 5 6.66941768e+00 4.03910589e+00 -1.27595782e+01 | 6.66941768e+00 4.03910589e+00 -1.27595782e+01 6 4.61972647e+00 -2.58501498e+00 1.18889602e+01 | 4.61972647e+00 -2.58501498e+00 1.18889602e+01 7 -4.44879414e+00 4.81611549e+00 1.10043323e+01 | -4.44879414e+00 4.81611549e+00 1.10043323e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 63.984867834 2^p V(r_1,...,r_N) = 63.984867834 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 -1.14154896e+01 -1.11808562e+01 1.51793319e+01 | -1.14154896e+01 -1.11808562e+01 1.51793319e+01 1 1.85355214e+01 1.23550935e+01 6.52078784e+00 | 1.85355214e+01 1.23550935e+01 6.52078784e+00 2 1.20364662e+01 -1.28587637e+01 4.18505566e+00 | 1.20364662e+01 -1.28587637e+01 4.18505566e+00 3 -1.91564981e+01 1.16845264e+01 -2.58851754e+01 | -1.91564981e+01 1.16845264e+01 -2.58851754e+01 4 -1.14154896e+01 -1.11808562e+01 1.51793319e+01 | -1.14154896e+01 -1.11808562e+01 1.51793319e+01 5 1.85355214e+01 1.23550935e+01 6.52078784e+00 | 1.85355214e+01 1.23550935e+01 6.52078784e+00 6 1.20364662e+01 -1.28587637e+01 4.18505566e+00 | 1.20364662e+01 -1.28587637e+01 4.18505566e+00 7 -1.91564981e+01 1.16845264e+01 -2.58851754e+01 | -1.91564981e+01 1.16845264e+01 -2.58851754e+01 8 -1.14154896e+01 -1.11808562e+01 1.51793319e+01 | -1.14154896e+01 -1.11808562e+01 1.51793319e+01 9 1.85355214e+01 1.23550935e+01 6.52078784e+00 | 1.85355214e+01 1.23550935e+01 6.52078784e+00 10 1.20364662e+01 -1.28587637e+01 4.18505566e+00 | 1.20364662e+01 -1.28587637e+01 4.18505566e+00 11 -1.91564981e+01 1.16845264e+01 -2.58851754e+01 | -1.91564981e+01 1.16845264e+01 -2.58851754e+01 12 -1.14154896e+01 -1.11808562e+01 1.51793319e+01 | -1.14154896e+01 -1.11808562e+01 1.51793319e+01 13 1.85355214e+01 1.23550935e+01 6.52078784e+00 | 1.85355214e+01 1.23550935e+01 6.52078784e+00 14 1.20364662e+01 -1.28587637e+01 4.18505566e+00 | 1.20364662e+01 -1.28587637e+01 4.18505566e+00 15 -1.91564981e+01 1.16845264e+01 -2.58851754e+01 | -1.91564981e+01 1.16845264e+01 -2.58851754e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 34.1468624963 2^p V(r_1,...,r_N) = 34.1468624963 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 -1.83772632e+01 -9.99477143e+00 -1.78335543e+01 | -1.83772632e+01 -9.99477143e+00 -1.78335543e+01 1 2.83459206e+01 1.88091448e+01 -2.05933983e+01 | 2.83459206e+01 1.88091448e+01 -2.05933983e+01 2 1.24654248e+01 -1.01585238e+01 2.23298074e+01 | 1.24654248e+01 -1.01585238e+01 2.23298074e+01 3 -2.24340822e+01 1.34415035e+00 1.60971452e+01 | -2.24340822e+01 1.34415035e+00 1.60971452e+01 4 -1.83772632e+01 -9.99477143e+00 -1.78335543e+01 | -1.83772632e+01 -9.99477143e+00 -1.78335543e+01 5 2.83459206e+01 1.88091448e+01 -2.05933983e+01 | 2.83459206e+01 1.88091448e+01 -2.05933983e+01 6 1.24654248e+01 -1.01585238e+01 2.23298074e+01 | 1.24654248e+01 -1.01585238e+01 2.23298074e+01 7 -2.24340822e+01 1.34415035e+00 1.60971452e+01 | -2.24340822e+01 1.34415035e+00 1.60971452e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 13.0672735622 2^p V(r_1,...,r_N) = 13.0672735622 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 -9.21450700e+00 -6.79918843e+00 -4.70086952e+00 | -9.21450700e+00 -6.79918843e+00 -4.70086952e+00 1 7.65930068e+00 1.90305019e+01 1.28023352e+01 | 7.65930068e+00 1.90305019e+01 1.28023352e+01 2 4.23224810e+00 -1.77784027e+01 -1.00855322e+01 | 4.23224810e+00 -1.77784027e+01 -1.00855322e+01 3 -2.67704179e+00 5.54708930e+00 1.98406659e+00 | -2.67704179e+00 5.54708930e+00 1.98406659e+00 4 -9.21450700e+00 -6.79918843e+00 -4.70086952e+00 | -9.21450700e+00 -6.79918843e+00 -4.70086952e+00 5 7.65930068e+00 1.90305019e+01 1.28023352e+01 | 7.65930068e+00 1.90305019e+01 1.28023352e+01 6 4.23224810e+00 -1.77784027e+01 -1.00855322e+01 | 4.23224810e+00 -1.77784027e+01 -1.00855322e+01 7 -2.67704179e+00 5.54708930e+00 1.98406659e+00 | -2.67704179e+00 5.54708930e+00 1.98406659e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = TTT (Configuration in file "config-OZn-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)) = 5009.309298 2^p V(r_1,...,r_N) = 5009.309298 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 -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 | -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 1 2.24442276e+02 2.65418763e+02 -2.50846422e+02 | 2.24442276e+02 2.65418763e+02 -2.50846422e+02 2 2.32678941e+02 -3.25151668e+02 1.76857801e+02 | 2.32678941e+02 -3.25151668e+02 1.76857801e+02 3 -1.69208628e+02 9.13093765e+02 2.15638057e+02 | -1.69208628e+02 9.13093765e+02 2.15638057e+02 4 -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 | -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 5 2.24442276e+02 2.65418763e+02 -2.50846422e+02 | 2.24442276e+02 2.65418763e+02 -2.50846422e+02 6 2.32678941e+02 -3.25151668e+02 1.76857801e+02 | 2.32678941e+02 -3.25151668e+02 1.76857801e+02 7 -1.69208628e+02 9.13093765e+02 2.15638057e+02 | -1.69208628e+02 9.13093765e+02 2.15638057e+02 8 -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 | -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 9 2.24442276e+02 2.65418763e+02 -2.50846422e+02 | 2.24442276e+02 2.65418763e+02 -2.50846422e+02 10 2.32678941e+02 -3.25151668e+02 1.76857801e+02 | 2.32678941e+02 -3.25151668e+02 1.76857801e+02 11 -1.69208628e+02 9.13093765e+02 2.15638057e+02 | -1.69208628e+02 9.13093765e+02 2.15638057e+02 12 -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 | -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 13 2.24442276e+02 2.65418763e+02 -2.50846422e+02 | 2.24442276e+02 2.65418763e+02 -2.50846422e+02 14 2.32678941e+02 -3.25151668e+02 1.76857801e+02 | 2.32678941e+02 -3.25151668e+02 1.76857801e+02 15 -1.69208628e+02 9.13093765e+02 2.15638057e+02 | -1.69208628e+02 9.13093765e+02 2.15638057e+02 16 -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 | -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 17 2.24442276e+02 2.65418763e+02 -2.50846422e+02 | 2.24442276e+02 2.65418763e+02 -2.50846422e+02 18 2.32678941e+02 -3.25151668e+02 1.76857801e+02 | 2.32678941e+02 -3.25151668e+02 1.76857801e+02 19 -1.69208628e+02 9.13093765e+02 2.15638057e+02 | -1.69208628e+02 9.13093765e+02 2.15638057e+02 20 -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 | -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 21 2.24442276e+02 2.65418763e+02 -2.50846422e+02 | 2.24442276e+02 2.65418763e+02 -2.50846422e+02 22 2.32678941e+02 -3.25151668e+02 1.76857801e+02 | 2.32678941e+02 -3.25151668e+02 1.76857801e+02 23 -1.69208628e+02 9.13093765e+02 2.15638057e+02 | -1.69208628e+02 9.13093765e+02 2.15638057e+02 24 -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 | -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 25 2.24442276e+02 2.65418763e+02 -2.50846422e+02 | 2.24442276e+02 2.65418763e+02 -2.50846422e+02 26 2.32678941e+02 -3.25151668e+02 1.76857801e+02 | 2.32678941e+02 -3.25151668e+02 1.76857801e+02 27 -1.69208628e+02 9.13093765e+02 2.15638057e+02 | -1.69208628e+02 9.13093765e+02 2.15638057e+02 28 -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 | -2.87912589e+02 -8.53360861e+02 -1.41649437e+02 29 2.24442276e+02 2.65418763e+02 -2.50846422e+02 | 2.24442276e+02 2.65418763e+02 -2.50846422e+02 30 2.32678941e+02 -3.25151668e+02 1.76857801e+02 | 2.32678941e+02 -3.25151668e+02 1.76857801e+02 31 -1.69208628e+02 9.13093765e+02 2.15638057e+02 | -1.69208628e+02 9.13093765e+02 2.15638057e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = TTF (Configuration in file "config-OZn-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)) = 108.399986921 2^p V(r_1,...,r_N) = 108.399986921 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 3.69316081e+00 -9.71086394e+00 -3.56651624e+01 | 3.69316081e+00 -9.71086394e+00 -3.56651624e+01 1 1.06660671e-01 4.98879776e+00 -4.93207306e+01 | 1.06660671e-01 4.98879776e+00 -4.93207306e+01 2 9.66941968e+00 -1.01688563e+01 5.05353823e+01 | 9.66941968e+00 -1.01688563e+01 5.05353823e+01 3 -1.34692412e+01 1.48909225e+01 3.44505107e+01 | -1.34692412e+01 1.48909225e+01 3.44505107e+01 4 3.69316081e+00 -9.71086394e+00 -3.56651624e+01 | 3.69316081e+00 -9.71086394e+00 -3.56651624e+01 5 1.06660671e-01 4.98879776e+00 -4.93207306e+01 | 1.06660671e-01 4.98879776e+00 -4.93207306e+01 6 9.66941968e+00 -1.01688563e+01 5.05353823e+01 | 9.66941968e+00 -1.01688563e+01 5.05353823e+01 7 -1.34692412e+01 1.48909225e+01 3.44505107e+01 | -1.34692412e+01 1.48909225e+01 3.44505107e+01 8 3.69316081e+00 -9.71086394e+00 -3.56651624e+01 | 3.69316081e+00 -9.71086394e+00 -3.56651624e+01 9 1.06660671e-01 4.98879776e+00 -4.93207306e+01 | 1.06660671e-01 4.98879776e+00 -4.93207306e+01 10 9.66941968e+00 -1.01688563e+01 5.05353823e+01 | 9.66941968e+00 -1.01688563e+01 5.05353823e+01 11 -1.34692412e+01 1.48909225e+01 3.44505107e+01 | -1.34692412e+01 1.48909225e+01 3.44505107e+01 12 3.69316081e+00 -9.71086394e+00 -3.56651624e+01 | 3.69316081e+00 -9.71086394e+00 -3.56651624e+01 13 1.06660671e-01 4.98879776e+00 -4.93207306e+01 | 1.06660671e-01 4.98879776e+00 -4.93207306e+01 14 9.66941968e+00 -1.01688563e+01 5.05353823e+01 | 9.66941968e+00 -1.01688563e+01 5.05353823e+01 15 -1.34692412e+01 1.48909225e+01 3.44505107e+01 | -1.34692412e+01 1.48909225e+01 3.44505107e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = TFT (Configuration in file "config-OZn-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)) = 514.097846475 2^p V(r_1,...,r_N) = 514.097846475 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 2.89522007e+01 -4.35866442e+01 8.75598386e+01 | 2.89522007e+01 -4.35866442e+01 8.75598386e+01 1 4.05518042e+01 3.88816381e+01 3.60566077e+01 | 4.05518042e+01 3.88816381e+01 3.60566077e+01 2 -4.68272571e+01 -4.41944390e+01 -4.84631777e+01 | -4.68272571e+01 -4.41944390e+01 -4.84631777e+01 3 -2.26767478e+01 4.88994450e+01 -7.51532685e+01 | -2.26767478e+01 4.88994450e+01 -7.51532685e+01 4 2.89522007e+01 -4.35866442e+01 8.75598386e+01 | 2.89522007e+01 -4.35866442e+01 8.75598386e+01 5 4.05518042e+01 3.88816381e+01 3.60566077e+01 | 4.05518042e+01 3.88816381e+01 3.60566077e+01 6 -4.68272571e+01 -4.41944390e+01 -4.84631777e+01 | -4.68272571e+01 -4.41944390e+01 -4.84631777e+01 7 -2.26767478e+01 4.88994450e+01 -7.51532685e+01 | -2.26767478e+01 4.88994450e+01 -7.51532685e+01 8 2.89522007e+01 -4.35866442e+01 8.75598386e+01 | 2.89522007e+01 -4.35866442e+01 8.75598386e+01 9 4.05518042e+01 3.88816381e+01 3.60566077e+01 | 4.05518042e+01 3.88816381e+01 3.60566077e+01 10 -4.68272571e+01 -4.41944390e+01 -4.84631777e+01 | -4.68272571e+01 -4.41944390e+01 -4.84631777e+01 11 -2.26767478e+01 4.88994450e+01 -7.51532685e+01 | -2.26767478e+01 4.88994450e+01 -7.51532685e+01 12 2.89522007e+01 -4.35866442e+01 8.75598386e+01 | 2.89522007e+01 -4.35866442e+01 8.75598386e+01 13 4.05518042e+01 3.88816381e+01 3.60566077e+01 | 4.05518042e+01 3.88816381e+01 3.60566077e+01 14 -4.68272571e+01 -4.41944390e+01 -4.84631777e+01 | -4.68272571e+01 -4.41944390e+01 -4.84631777e+01 15 -2.26767478e+01 4.88994450e+01 -7.51532685e+01 | -2.26767478e+01 4.88994450e+01 -7.51532685e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = TFF (Configuration in file "config-OZn-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)) = 106.953137093 2^p V(r_1,...,r_N) = 106.953137093 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 -6.87292357e+00 -2.89227410e+01 -5.62147191e+01 | -6.87292357e+00 -2.89227410e+01 -5.62147191e+01 1 1.60931162e+01 2.37063528e+01 -5.18724078e+01 | 1.60931162e+01 2.37063528e+01 -5.18724078e+01 2 5.41721716e+00 -1.67025862e+01 6.11000632e+01 | 5.41721716e+00 -1.67025862e+01 6.11000632e+01 3 -1.46374098e+01 2.19189744e+01 4.69870637e+01 | -1.46374098e+01 2.19189744e+01 4.69870637e+01 4 -6.87292357e+00 -2.89227410e+01 -5.62147191e+01 | -6.87292357e+00 -2.89227410e+01 -5.62147191e+01 5 1.60931162e+01 2.37063528e+01 -5.18724078e+01 | 1.60931162e+01 2.37063528e+01 -5.18724078e+01 6 5.41721716e+00 -1.67025862e+01 6.11000632e+01 | 5.41721716e+00 -1.67025862e+01 6.11000632e+01 7 -1.46374098e+01 2.19189744e+01 4.69870637e+01 | -1.46374098e+01 2.19189744e+01 4.69870637e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = FTT (Configuration in file "config-OZn-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)) = 300.549880136 2^p V(r_1,...,r_N) = 300.549880136 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 -9.12955993e+01 1.64122417e+01 5.73747126e+00 | -9.12955993e+01 1.64122417e+01 5.73747126e+00 1 7.26386147e+01 1.72653760e+01 -4.29295969e+00 | 7.26386147e+01 1.72653760e+01 -4.29295969e+00 2 9.85458849e+01 -1.63705371e+01 -1.41854099e+01 | 9.85458849e+01 -1.63705371e+01 -1.41854099e+01 3 -7.98889002e+01 -1.73070806e+01 1.27408983e+01 | -7.98889002e+01 -1.73070806e+01 1.27408983e+01 4 -9.12955993e+01 1.64122417e+01 5.73747126e+00 | -9.12955993e+01 1.64122417e+01 5.73747126e+00 5 7.26386147e+01 1.72653760e+01 -4.29295969e+00 | 7.26386147e+01 1.72653760e+01 -4.29295969e+00 6 9.85458849e+01 -1.63705371e+01 -1.41854099e+01 | 9.85458849e+01 -1.63705371e+01 -1.41854099e+01 7 -7.98889002e+01 -1.73070806e+01 1.27408983e+01 | -7.98889002e+01 -1.73070806e+01 1.27408983e+01 8 -9.12955993e+01 1.64122417e+01 5.73747126e+00 | -9.12955993e+01 1.64122417e+01 5.73747126e+00 9 7.26386147e+01 1.72653760e+01 -4.29295969e+00 | 7.26386147e+01 1.72653760e+01 -4.29295969e+00 10 9.85458849e+01 -1.63705371e+01 -1.41854099e+01 | 9.85458849e+01 -1.63705371e+01 -1.41854099e+01 11 -7.98889002e+01 -1.73070806e+01 1.27408983e+01 | -7.98889002e+01 -1.73070806e+01 1.27408983e+01 12 -9.12955993e+01 1.64122417e+01 5.73747126e+00 | -9.12955993e+01 1.64122417e+01 5.73747126e+00 13 7.26386147e+01 1.72653760e+01 -4.29295969e+00 | 7.26386147e+01 1.72653760e+01 -4.29295969e+00 14 9.85458849e+01 -1.63705371e+01 -1.41854099e+01 | 9.85458849e+01 -1.63705371e+01 -1.41854099e+01 15 -7.98889002e+01 -1.73070806e+01 1.27408983e+01 | -7.98889002e+01 -1.73070806e+01 1.27408983e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = FTF (Configuration in file "config-OZn-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)) = 124.688621532 2^p V(r_1,...,r_N) = 124.688621532 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 -2.29048534e+01 -7.23983332e+00 -4.36308386e+01 | -2.29048534e+01 -7.23983332e+00 -4.36308386e+01 1 2.87537692e+01 4.07879779e+01 -8.47974783e+01 | 2.87537692e+01 4.07879779e+01 -8.47974783e+01 2 1.64244252e+01 -4.26428148e+01 8.00441033e+01 | 1.64244252e+01 -4.26428148e+01 8.00441033e+01 3 -2.22733411e+01 9.09467022e+00 4.83842135e+01 | -2.22733411e+01 9.09467022e+00 4.83842135e+01 4 -2.29048534e+01 -7.23983332e+00 -4.36308386e+01 | -2.29048534e+01 -7.23983332e+00 -4.36308386e+01 5 2.87537692e+01 4.07879779e+01 -8.47974783e+01 | 2.87537692e+01 4.07879779e+01 -8.47974783e+01 6 1.64244252e+01 -4.26428148e+01 8.00441033e+01 | 1.64244252e+01 -4.26428148e+01 8.00441033e+01 7 -2.22733411e+01 9.09467022e+00 4.83842135e+01 | -2.22733411e+01 9.09467022e+00 4.83842135e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = FFT (Configuration in file "config-OZn-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)) = 56.4057868386 2^p V(r_1,...,r_N) = 56.4057868386 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 -1.52982809e+01 -3.58284151e+01 -5.45753331e+00 | -1.52982809e+01 -3.58284151e+01 -5.45753331e+00 1 -5.84716649e-01 1.84494669e+01 -5.67496155e+00 | -5.84716649e-01 1.84494669e+01 -5.67496155e+00 2 2.64055701e+01 -3.16127883e+01 1.58119162e+00 | 2.64055701e+01 -3.16127883e+01 1.58119162e+00 3 -1.05225725e+01 4.89917365e+01 9.55130325e+00 | -1.05225725e+01 4.89917365e+01 9.55130325e+00 4 -1.52982809e+01 -3.58284151e+01 -5.45753331e+00 | -1.52982809e+01 -3.58284151e+01 -5.45753331e+00 5 -5.84716649e-01 1.84494669e+01 -5.67496155e+00 | -5.84716649e-01 1.84494669e+01 -5.67496155e+00 6 2.64055701e+01 -3.16127883e+01 1.58119162e+00 | 2.64055701e+01 -3.16127883e+01 1.58119162e+00 7 -1.05225725e+01 4.89917365e+01 9.55130325e+00 | -1.05225725e+01 4.89917365e+01 9.55130325e+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.