!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5155.1629190683325 2^p V(r_1,...,r_N) = 5155.16291906834 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 9.24458880e+01 -1.28174445e+02 1.14063526e+02 | 9.24458880e+01 -1.28174445e+02 1.14063526e+02 1 -8.57118985e+01 1.20869020e+02 -1.29187188e+02 | -8.57118985e+01 1.20869020e+02 -1.29187188e+02 2 3.04753750e+01 -6.04339407e+01 6.94683921e+01 | 3.04753750e+01 -6.04339407e+01 6.94683921e+01 3 -3.72093645e+01 6.77393657e+01 -5.43447304e+01 | -3.72093645e+01 6.77393657e+01 -5.43447304e+01 4 9.24458880e+01 -1.28174445e+02 1.14063526e+02 | 9.24458880e+01 -1.28174445e+02 1.14063526e+02 5 -8.57118985e+01 1.20869020e+02 -1.29187188e+02 | -8.57118985e+01 1.20869020e+02 -1.29187188e+02 6 3.04753750e+01 -6.04339407e+01 6.94683921e+01 | 3.04753750e+01 -6.04339407e+01 6.94683921e+01 7 -3.72093645e+01 6.77393657e+01 -5.43447304e+01 | -3.72093645e+01 6.77393657e+01 -5.43447304e+01 8 9.24458880e+01 -1.28174445e+02 1.14063526e+02 | 9.24458880e+01 -1.28174445e+02 1.14063526e+02 9 -8.57118985e+01 1.20869020e+02 -1.29187188e+02 | -8.57118985e+01 1.20869020e+02 -1.29187188e+02 10 3.04753750e+01 -6.04339407e+01 6.94683921e+01 | 3.04753750e+01 -6.04339407e+01 6.94683921e+01 11 -3.72093645e+01 6.77393657e+01 -5.43447304e+01 | -3.72093645e+01 6.77393657e+01 -5.43447304e+01 12 9.24458880e+01 -1.28174445e+02 1.14063526e+02 | 9.24458880e+01 -1.28174445e+02 1.14063526e+02 13 -8.57118985e+01 1.20869020e+02 -1.29187188e+02 | -8.57118985e+01 1.20869020e+02 -1.29187188e+02 14 3.04753750e+01 -6.04339407e+01 6.94683921e+01 | 3.04753750e+01 -6.04339407e+01 6.94683921e+01 15 -3.72093645e+01 6.77393657e+01 -5.43447304e+01 | -3.72093645e+01 6.77393657e+01 -5.43447304e+01 16 9.24458880e+01 -1.28174445e+02 1.14063526e+02 | 9.24458880e+01 -1.28174445e+02 1.14063526e+02 17 -8.57118985e+01 1.20869020e+02 -1.29187188e+02 | -8.57118985e+01 1.20869020e+02 -1.29187188e+02 18 3.04753750e+01 -6.04339407e+01 6.94683921e+01 | 3.04753750e+01 -6.04339407e+01 6.94683921e+01 19 -3.72093645e+01 6.77393657e+01 -5.43447304e+01 | -3.72093645e+01 6.77393657e+01 -5.43447304e+01 20 9.24458880e+01 -1.28174445e+02 1.14063526e+02 | 9.24458880e+01 -1.28174445e+02 1.14063526e+02 21 -8.57118985e+01 1.20869020e+02 -1.29187188e+02 | -8.57118985e+01 1.20869020e+02 -1.29187188e+02 22 3.04753750e+01 -6.04339407e+01 6.94683921e+01 | 3.04753750e+01 -6.04339407e+01 6.94683921e+01 23 -3.72093645e+01 6.77393657e+01 -5.43447304e+01 | -3.72093645e+01 6.77393657e+01 -5.43447304e+01 24 9.24458880e+01 -1.28174445e+02 1.14063526e+02 | 9.24458880e+01 -1.28174445e+02 1.14063526e+02 25 -8.57118985e+01 1.20869020e+02 -1.29187188e+02 | -8.57118985e+01 1.20869020e+02 -1.29187188e+02 26 3.04753750e+01 -6.04339407e+01 6.94683921e+01 | 3.04753750e+01 -6.04339407e+01 6.94683921e+01 27 -3.72093645e+01 6.77393657e+01 -5.43447304e+01 | -3.72093645e+01 6.77393657e+01 -5.43447304e+01 28 9.24458880e+01 -1.28174445e+02 1.14063526e+02 | 9.24458880e+01 -1.28174445e+02 1.14063526e+02 29 -8.57118985e+01 1.20869020e+02 -1.29187188e+02 | -8.57118985e+01 1.20869020e+02 -1.29187188e+02 30 3.04753750e+01 -6.04339407e+01 6.94683921e+01 | 3.04753750e+01 -6.04339407e+01 6.94683921e+01 31 -3.72093645e+01 6.77393657e+01 -5.43447304e+01 | -3.72093645e+01 6.77393657e+01 -5.43447304e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2008.3676404315315 2^p V(r_1,...,r_N) = 2008.3676404315324 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 2.53468654e+02 5.29152366e+02 -2.58176527e+02 | 2.53468654e+02 5.29152366e+02 -2.58176527e+02 1 -3.74065223e+02 -4.68809677e+02 -3.23538051e+02 | -3.74065223e+02 -4.68809677e+02 -3.23538051e+02 2 -2.72731550e+01 -7.41125741e+01 2.26150901e+02 | -2.72731550e+01 -7.41125741e+01 2.26150901e+02 3 1.47869724e+02 1.37698857e+01 3.55563677e+02 | 1.47869724e+02 1.37698857e+01 3.55563677e+02 4 2.53468654e+02 5.29152366e+02 -2.58176527e+02 | 2.53468654e+02 5.29152366e+02 -2.58176527e+02 5 -3.74065223e+02 -4.68809677e+02 -3.23538051e+02 | -3.74065223e+02 -4.68809677e+02 -3.23538051e+02 6 -2.72731550e+01 -7.41125741e+01 2.26150901e+02 | -2.72731550e+01 -7.41125741e+01 2.26150901e+02 7 1.47869724e+02 1.37698857e+01 3.55563677e+02 | 1.47869724e+02 1.37698857e+01 3.55563677e+02 8 2.53468654e+02 5.29152366e+02 -2.58176527e+02 | 2.53468654e+02 5.29152366e+02 -2.58176527e+02 9 -3.74065223e+02 -4.68809677e+02 -3.23538051e+02 | -3.74065223e+02 -4.68809677e+02 -3.23538051e+02 10 -2.72731550e+01 -7.41125741e+01 2.26150901e+02 | -2.72731550e+01 -7.41125741e+01 2.26150901e+02 11 1.47869724e+02 1.37698857e+01 3.55563677e+02 | 1.47869724e+02 1.37698857e+01 3.55563677e+02 12 2.53468654e+02 5.29152366e+02 -2.58176527e+02 | 2.53468654e+02 5.29152366e+02 -2.58176527e+02 13 -3.74065223e+02 -4.68809677e+02 -3.23538051e+02 | -3.74065223e+02 -4.68809677e+02 -3.23538051e+02 14 -2.72731550e+01 -7.41125741e+01 2.26150901e+02 | -2.72731550e+01 -7.41125741e+01 2.26150901e+02 15 1.47869724e+02 1.37698857e+01 3.55563677e+02 | 1.47869724e+02 1.37698857e+01 3.55563677e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1843.857364264369 2^p V(r_1,...,r_N) = 1843.8573642643705 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 9.50914227e+01 -2.03440935e+02 -1.31389389e+02 | 9.50914227e+01 -2.03440935e+02 -1.31389389e+02 1 -1.11429140e+01 2.52194756e+02 -3.55251524e+01 | -1.11429140e+01 2.52194756e+02 -3.55251524e+01 2 -2.05960194e+02 -3.60284709e+02 -2.64448570e+01 | -2.05960194e+02 -3.60284709e+02 -2.64448570e+01 3 1.22011686e+02 3.11530888e+02 1.93359398e+02 | 1.22011686e+02 3.11530888e+02 1.93359398e+02 4 9.50914227e+01 -2.03440935e+02 -1.31389389e+02 | 9.50914227e+01 -2.03440935e+02 -1.31389389e+02 5 -1.11429140e+01 2.52194756e+02 -3.55251524e+01 | -1.11429140e+01 2.52194756e+02 -3.55251524e+01 6 -2.05960194e+02 -3.60284709e+02 -2.64448570e+01 | -2.05960194e+02 -3.60284709e+02 -2.64448570e+01 7 1.22011686e+02 3.11530888e+02 1.93359398e+02 | 1.22011686e+02 3.11530888e+02 1.93359398e+02 8 9.50914227e+01 -2.03440935e+02 -1.31389389e+02 | 9.50914227e+01 -2.03440935e+02 -1.31389389e+02 9 -1.11429140e+01 2.52194756e+02 -3.55251524e+01 | -1.11429140e+01 2.52194756e+02 -3.55251524e+01 10 -2.05960194e+02 -3.60284709e+02 -2.64448570e+01 | -2.05960194e+02 -3.60284709e+02 -2.64448570e+01 11 1.22011686e+02 3.11530888e+02 1.93359398e+02 | 1.22011686e+02 3.11530888e+02 1.93359398e+02 12 9.50914227e+01 -2.03440935e+02 -1.31389389e+02 | 9.50914227e+01 -2.03440935e+02 -1.31389389e+02 13 -1.11429140e+01 2.52194756e+02 -3.55251524e+01 | -1.11429140e+01 2.52194756e+02 -3.55251524e+01 14 -2.05960194e+02 -3.60284709e+02 -2.64448570e+01 | -2.05960194e+02 -3.60284709e+02 -2.64448570e+01 15 1.22011686e+02 3.11530888e+02 1.93359398e+02 | 1.22011686e+02 3.11530888e+02 1.93359398e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 638.723143533466 2^p V(r_1,...,r_N) = 638.723143533466 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 -6.80858883e+01 -2.38514980e+02 -2.17919873e+02 | -6.80858883e+01 -2.38514980e+02 -2.17919873e+02 1 3.58861355e+01 1.93140567e+02 -1.30181608e+02 | 3.58861355e+01 1.93140567e+02 -1.30181608e+02 2 1.57047178e+02 -2.79322705e+02 3.03006465e+02 | 1.57047178e+02 -2.79322705e+02 3.03006465e+02 3 -1.24847425e+02 3.24697117e+02 4.50950167e+01 | -1.24847425e+02 3.24697117e+02 4.50950167e+01 4 -6.80858883e+01 -2.38514980e+02 -2.17919873e+02 | -6.80858883e+01 -2.38514980e+02 -2.17919873e+02 5 3.58861355e+01 1.93140567e+02 -1.30181608e+02 | 3.58861355e+01 1.93140567e+02 -1.30181608e+02 6 1.57047178e+02 -2.79322705e+02 3.03006465e+02 | 1.57047178e+02 -2.79322705e+02 3.03006465e+02 7 -1.24847425e+02 3.24697117e+02 4.50950167e+01 | -1.24847425e+02 3.24697117e+02 4.50950167e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1774.8683847586728 2^p V(r_1,...,r_N) = 1774.8683847586706 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 -1.13805062e+02 -5.41061068e+01 -2.18295566e+01 | -1.13805062e+02 -5.41061068e+01 -2.18295566e+01 1 -1.10633218e+02 -1.59598207e+02 1.87800251e+02 | -1.10633218e+02 -1.59598207e+02 1.87800251e+02 2 3.95515627e+02 1.52518672e+02 -1.96225309e+02 | 3.95515627e+02 1.52518672e+02 -1.96225309e+02 3 -1.71077347e+02 6.11856416e+01 3.02546150e+01 | -1.71077347e+02 6.11856416e+01 3.02546150e+01 4 -1.13805062e+02 -5.41061068e+01 -2.18295566e+01 | -1.13805062e+02 -5.41061068e+01 -2.18295566e+01 5 -1.10633218e+02 -1.59598207e+02 1.87800251e+02 | -1.10633218e+02 -1.59598207e+02 1.87800251e+02 6 3.95515627e+02 1.52518672e+02 -1.96225309e+02 | 3.95515627e+02 1.52518672e+02 -1.96225309e+02 7 -1.71077347e+02 6.11856416e+01 3.02546150e+01 | -1.71077347e+02 6.11856416e+01 3.02546150e+01 8 -1.13805062e+02 -5.41061068e+01 -2.18295566e+01 | -1.13805062e+02 -5.41061068e+01 -2.18295566e+01 9 -1.10633218e+02 -1.59598207e+02 1.87800251e+02 | -1.10633218e+02 -1.59598207e+02 1.87800251e+02 10 3.95515627e+02 1.52518672e+02 -1.96225309e+02 | 3.95515627e+02 1.52518672e+02 -1.96225309e+02 11 -1.71077347e+02 6.11856416e+01 3.02546150e+01 | -1.71077347e+02 6.11856416e+01 3.02546150e+01 12 -1.13805062e+02 -5.41061068e+01 -2.18295566e+01 | -1.13805062e+02 -5.41061068e+01 -2.18295566e+01 13 -1.10633218e+02 -1.59598207e+02 1.87800251e+02 | -1.10633218e+02 -1.59598207e+02 1.87800251e+02 14 3.95515627e+02 1.52518672e+02 -1.96225309e+02 | 3.95515627e+02 1.52518672e+02 -1.96225309e+02 15 -1.71077347e+02 6.11856416e+01 3.02546150e+01 | -1.71077347e+02 6.11856416e+01 3.02546150e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 686.9331118721263 2^p V(r_1,...,r_N) = 686.9331118721265 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 -3.77588040e+02 -3.47534805e+01 -3.12469805e+02 | -3.77588040e+02 -3.47534805e+01 -3.12469805e+02 1 1.74076470e+02 -6.54834434e+01 -1.18108355e+02 | 1.74076470e+02 -6.54834434e+01 -1.18108355e+02 2 3.13869692e+02 1.40517235e+02 2.17102637e+02 | 3.13869692e+02 1.40517235e+02 2.17102637e+02 3 -1.10358121e+02 -4.02803111e+01 2.13475523e+02 | -1.10358121e+02 -4.02803111e+01 2.13475523e+02 4 -3.77588040e+02 -3.47534805e+01 -3.12469805e+02 | -3.77588040e+02 -3.47534805e+01 -3.12469805e+02 5 1.74076470e+02 -6.54834434e+01 -1.18108355e+02 | 1.74076470e+02 -6.54834434e+01 -1.18108355e+02 6 3.13869692e+02 1.40517235e+02 2.17102637e+02 | 3.13869692e+02 1.40517235e+02 2.17102637e+02 7 -1.10358121e+02 -4.02803111e+01 2.13475523e+02 | -1.10358121e+02 -4.02803111e+01 2.13475523e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 860.264660457985 2^p V(r_1,...,r_N) = 860.2646604579851 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 -1.54543535e+02 -3.14798112e+02 3.39269657e+02 | -1.54543535e+02 -3.14798112e+02 3.39269657e+02 1 3.22207215e+02 1.79005361e+02 -1.22177632e+02 | 3.22207215e+02 1.79005361e+02 -1.22177632e+02 2 3.14751518e+02 -1.65251480e+02 -1.01615195e+02 | 3.14751518e+02 -1.65251480e+02 -1.01615195e+02 3 -4.82415198e+02 3.01044230e+02 -1.15476830e+02 | -4.82415198e+02 3.01044230e+02 -1.15476830e+02 4 -1.54543535e+02 -3.14798112e+02 3.39269657e+02 | -1.54543535e+02 -3.14798112e+02 3.39269657e+02 5 3.22207215e+02 1.79005361e+02 -1.22177632e+02 | 3.22207215e+02 1.79005361e+02 -1.22177632e+02 6 3.14751518e+02 -1.65251480e+02 -1.01615195e+02 | 3.14751518e+02 -1.65251480e+02 -1.01615195e+02 7 -4.82415198e+02 3.01044230e+02 -1.15476830e+02 | -4.82415198e+02 3.01044230e+02 -1.15476830e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 457.227407795739 2^p V(r_1,...,r_N) = 457.22740779573905 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 -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 | -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 1 6.17945107e-01 9.99395318e+00 -3.60684618e+01 | 6.17945107e-01 9.99395318e+00 -3.60684618e+01 2 3.32265299e+00 -1.02975178e+01 3.17975218e+01 | 3.32265299e+00 -1.02975178e+01 3.17975218e+01 3 6.25233588e+00 3.15286979e+01 4.47399981e+01 | 6.25233588e+00 3.15286979e+01 4.47399981e+01 4 -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 | -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 5 6.17945107e-01 9.99395318e+00 -3.60684618e+01 | 6.17945107e-01 9.99395318e+00 -3.60684618e+01 6 3.32265299e+00 -1.02975178e+01 3.17975218e+01 | 3.32265299e+00 -1.02975178e+01 3.17975218e+01 7 6.25233588e+00 3.15286979e+01 4.47399981e+01 | 6.25233588e+00 3.15286979e+01 4.47399981e+01 8 -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 | -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 9 6.17945107e-01 9.99395318e+00 -3.60684618e+01 | 6.17945107e-01 9.99395318e+00 -3.60684618e+01 10 3.32265299e+00 -1.02975178e+01 3.17975218e+01 | 3.32265299e+00 -1.02975178e+01 3.17975218e+01 11 6.25233588e+00 3.15286979e+01 4.47399981e+01 | 6.25233588e+00 3.15286979e+01 4.47399981e+01 12 -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 | -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 13 6.17945107e-01 9.99395318e+00 -3.60684618e+01 | 6.17945107e-01 9.99395318e+00 -3.60684618e+01 14 3.32265299e+00 -1.02975178e+01 3.17975218e+01 | 3.32265299e+00 -1.02975178e+01 3.17975218e+01 15 6.25233588e+00 3.15286979e+01 4.47399981e+01 | 6.25233588e+00 3.15286979e+01 4.47399981e+01 16 -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 | -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 17 6.17945107e-01 9.99395318e+00 -3.60684618e+01 | 6.17945107e-01 9.99395318e+00 -3.60684618e+01 18 3.32265299e+00 -1.02975178e+01 3.17975218e+01 | 3.32265299e+00 -1.02975178e+01 3.17975218e+01 19 6.25233588e+00 3.15286979e+01 4.47399981e+01 | 6.25233588e+00 3.15286979e+01 4.47399981e+01 20 -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 | -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 21 6.17945107e-01 9.99395318e+00 -3.60684618e+01 | 6.17945107e-01 9.99395318e+00 -3.60684618e+01 22 3.32265299e+00 -1.02975178e+01 3.17975218e+01 | 3.32265299e+00 -1.02975178e+01 3.17975218e+01 23 6.25233588e+00 3.15286979e+01 4.47399981e+01 | 6.25233588e+00 3.15286979e+01 4.47399981e+01 24 -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 | -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 25 6.17945107e-01 9.99395318e+00 -3.60684618e+01 | 6.17945107e-01 9.99395318e+00 -3.60684618e+01 26 3.32265299e+00 -1.02975178e+01 3.17975218e+01 | 3.32265299e+00 -1.02975178e+01 3.17975218e+01 27 6.25233588e+00 3.15286979e+01 4.47399981e+01 | 6.25233588e+00 3.15286979e+01 4.47399981e+01 28 -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 | -1.01929340e+01 -3.12251333e+01 -4.04690581e+01 29 6.17945107e-01 9.99395318e+00 -3.60684618e+01 | 6.17945107e-01 9.99395318e+00 -3.60684618e+01 30 3.32265299e+00 -1.02975178e+01 3.17975218e+01 | 3.32265299e+00 -1.02975178e+01 3.17975218e+01 31 6.25233588e+00 3.15286979e+01 4.47399981e+01 | 6.25233588e+00 3.15286979e+01 4.47399981e+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)) = 146.93858838614085 2^p V(r_1,...,r_N) = 146.9385883861409 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 3.07913440e+01 -2.16011886e+01 -4.10766656e+01 | 3.07913440e+01 -2.16011886e+01 -4.10766656e+01 1 -2.84472880e+01 2.66050409e+01 -4.19382673e+01 | -2.84472880e+01 2.66050409e+01 -4.19382673e+01 2 -2.00586020e+01 -1.72977278e+01 4.48496303e+01 | -2.00586020e+01 -1.72977278e+01 4.48496303e+01 3 1.77145459e+01 1.22938755e+01 3.81653026e+01 | 1.77145459e+01 1.22938755e+01 3.81653026e+01 4 3.07913440e+01 -2.16011886e+01 -4.10766656e+01 | 3.07913440e+01 -2.16011886e+01 -4.10766656e+01 5 -2.84472880e+01 2.66050409e+01 -4.19382673e+01 | -2.84472880e+01 2.66050409e+01 -4.19382673e+01 6 -2.00586020e+01 -1.72977278e+01 4.48496303e+01 | -2.00586020e+01 -1.72977278e+01 4.48496303e+01 7 1.77145459e+01 1.22938755e+01 3.81653026e+01 | 1.77145459e+01 1.22938755e+01 3.81653026e+01 8 3.07913440e+01 -2.16011886e+01 -4.10766656e+01 | 3.07913440e+01 -2.16011886e+01 -4.10766656e+01 9 -2.84472880e+01 2.66050409e+01 -4.19382673e+01 | -2.84472880e+01 2.66050409e+01 -4.19382673e+01 10 -2.00586020e+01 -1.72977278e+01 4.48496303e+01 | -2.00586020e+01 -1.72977278e+01 4.48496303e+01 11 1.77145459e+01 1.22938755e+01 3.81653026e+01 | 1.77145459e+01 1.22938755e+01 3.81653026e+01 12 3.07913440e+01 -2.16011886e+01 -4.10766656e+01 | 3.07913440e+01 -2.16011886e+01 -4.10766656e+01 13 -2.84472880e+01 2.66050409e+01 -4.19382673e+01 | -2.84472880e+01 2.66050409e+01 -4.19382673e+01 14 -2.00586020e+01 -1.72977278e+01 4.48496303e+01 | -2.00586020e+01 -1.72977278e+01 4.48496303e+01 15 1.77145459e+01 1.22938755e+01 3.81653026e+01 | 1.77145459e+01 1.22938755e+01 3.81653026e+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)) = 188.91300351349446 2^p V(r_1,...,r_N) = 188.91300351349528 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 8.24908099e+00 -4.15298548e+01 2.28797119e+01 | 8.24908099e+00 -4.15298548e+01 2.28797119e+01 1 -1.04984174e+01 6.96474372e+01 3.60762830e+01 | -1.04984174e+01 6.96474372e+01 3.60762830e+01 2 -7.26920656e+00 -6.36066252e+01 -5.14059562e+01 | -7.26920656e+00 -6.36066252e+01 -5.14059562e+01 3 9.51854300e+00 3.54890428e+01 -7.55003868e+00 | 9.51854300e+00 3.54890428e+01 -7.55003868e+00 4 8.24908099e+00 -4.15298548e+01 2.28797119e+01 | 8.24908099e+00 -4.15298548e+01 2.28797119e+01 5 -1.04984174e+01 6.96474372e+01 3.60762830e+01 | -1.04984174e+01 6.96474372e+01 3.60762830e+01 6 -7.26920656e+00 -6.36066252e+01 -5.14059562e+01 | -7.26920656e+00 -6.36066252e+01 -5.14059562e+01 7 9.51854300e+00 3.54890428e+01 -7.55003868e+00 | 9.51854300e+00 3.54890428e+01 -7.55003868e+00 8 8.24908099e+00 -4.15298548e+01 2.28797119e+01 | 8.24908099e+00 -4.15298548e+01 2.28797119e+01 9 -1.04984174e+01 6.96474372e+01 3.60762830e+01 | -1.04984174e+01 6.96474372e+01 3.60762830e+01 10 -7.26920656e+00 -6.36066252e+01 -5.14059562e+01 | -7.26920656e+00 -6.36066252e+01 -5.14059562e+01 11 9.51854300e+00 3.54890428e+01 -7.55003868e+00 | 9.51854300e+00 3.54890428e+01 -7.55003868e+00 12 8.24908099e+00 -4.15298548e+01 2.28797119e+01 | 8.24908099e+00 -4.15298548e+01 2.28797119e+01 13 -1.04984174e+01 6.96474372e+01 3.60762830e+01 | -1.04984174e+01 6.96474372e+01 3.60762830e+01 14 -7.26920656e+00 -6.36066252e+01 -5.14059562e+01 | -7.26920656e+00 -6.36066252e+01 -5.14059562e+01 15 9.51854300e+00 3.54890428e+01 -7.55003868e+00 | 9.51854300e+00 3.54890428e+01 -7.55003868e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 97.53617392386508 2^p V(r_1,...,r_N) = 97.53617392386529 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 -6.13015721e+01 -4.88714906e+01 -4.14465635e+01 | -6.13015721e+01 -4.88714906e+01 -4.14465635e+01 1 4.96423978e+01 8.50659488e+01 -4.98121473e+01 | 4.96423978e+01 8.50659488e+01 -4.98121473e+01 2 2.87829338e+01 -5.90137424e+01 6.84049710e+01 | 2.87829338e+01 -5.90137424e+01 6.84049710e+01 3 -1.71237595e+01 2.28192842e+01 2.28537398e+01 | -1.71237595e+01 2.28192842e+01 2.28537398e+01 4 -6.13015721e+01 -4.88714906e+01 -4.14465635e+01 | -6.13015721e+01 -4.88714906e+01 -4.14465635e+01 5 4.96423978e+01 8.50659488e+01 -4.98121473e+01 | 4.96423978e+01 8.50659488e+01 -4.98121473e+01 6 2.87829338e+01 -5.90137424e+01 6.84049710e+01 | 2.87829338e+01 -5.90137424e+01 6.84049710e+01 7 -1.71237595e+01 2.28192842e+01 2.28537398e+01 | -1.71237595e+01 2.28192842e+01 2.28537398e+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)) = 93.4025664012318 2^p V(r_1,...,r_N) = 93.40256640123229 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 -1.87074283e+01 1.01444495e+01 6.74232581e+00 | -1.87074283e+01 1.01444495e+01 6.74232581e+00 1 1.80948093e+01 -2.46039091e+01 -2.92142268e+01 | 1.80948093e+01 -2.46039091e+01 -2.92142268e+01 2 3.40499034e+01 2.61423931e+01 2.54579601e+01 | 3.40499034e+01 2.61423931e+01 2.54579601e+01 3 -3.34372843e+01 -1.16829336e+01 -2.98605916e+00 | -3.34372843e+01 -1.16829336e+01 -2.98605916e+00 4 -1.87074283e+01 1.01444495e+01 6.74232581e+00 | -1.87074283e+01 1.01444495e+01 6.74232581e+00 5 1.80948093e+01 -2.46039091e+01 -2.92142268e+01 | 1.80948093e+01 -2.46039091e+01 -2.92142268e+01 6 3.40499034e+01 2.61423931e+01 2.54579601e+01 | 3.40499034e+01 2.61423931e+01 2.54579601e+01 7 -3.34372843e+01 -1.16829336e+01 -2.98605916e+00 | -3.34372843e+01 -1.16829336e+01 -2.98605916e+00 8 -1.87074283e+01 1.01444495e+01 6.74232581e+00 | -1.87074283e+01 1.01444495e+01 6.74232581e+00 9 1.80948093e+01 -2.46039091e+01 -2.92142268e+01 | 1.80948093e+01 -2.46039091e+01 -2.92142268e+01 10 3.40499034e+01 2.61423931e+01 2.54579601e+01 | 3.40499034e+01 2.61423931e+01 2.54579601e+01 11 -3.34372843e+01 -1.16829336e+01 -2.98605916e+00 | -3.34372843e+01 -1.16829336e+01 -2.98605916e+00 12 -1.87074283e+01 1.01444495e+01 6.74232581e+00 | -1.87074283e+01 1.01444495e+01 6.74232581e+00 13 1.80948093e+01 -2.46039091e+01 -2.92142268e+01 | 1.80948093e+01 -2.46039091e+01 -2.92142268e+01 14 3.40499034e+01 2.61423931e+01 2.54579601e+01 | 3.40499034e+01 2.61423931e+01 2.54579601e+01 15 -3.34372843e+01 -1.16829336e+01 -2.98605916e+00 | -3.34372843e+01 -1.16829336e+01 -2.98605916e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 27.32060638952799 2^p V(r_1,...,r_N) = 27.320606389527967 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 -2.20451625e+01 1.01493586e+01 -1.68698265e+01 | -2.20451625e+01 1.01493586e+01 -1.68698265e+01 1 2.34045767e+01 -7.09680019e+00 -1.33738802e+01 | 2.34045767e+01 -7.09680019e+00 -1.33738802e+01 2 3.28899031e+01 -1.95311431e+01 1.66114388e+01 | 3.28899031e+01 -1.95311431e+01 1.66114388e+01 3 -3.42493173e+01 1.64785847e+01 1.36322679e+01 | -3.42493173e+01 1.64785847e+01 1.36322679e+01 4 -2.20451625e+01 1.01493586e+01 -1.68698265e+01 | -2.20451625e+01 1.01493586e+01 -1.68698265e+01 5 2.34045767e+01 -7.09680019e+00 -1.33738802e+01 | 2.34045767e+01 -7.09680019e+00 -1.33738802e+01 6 3.28899031e+01 -1.95311431e+01 1.66114388e+01 | 3.28899031e+01 -1.95311431e+01 1.66114388e+01 7 -3.42493173e+01 1.64785847e+01 1.36322679e+01 | -3.42493173e+01 1.64785847e+01 1.36322679e+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)) = 16.904080679352273 2^p V(r_1,...,r_N) = 16.90408067935246 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 -1.65699563e+01 -2.24901852e+01 5.33227177e+00 | -1.65699563e+01 -2.24901852e+01 5.33227177e+00 1 1.76151085e+01 1.67637802e+01 -1.18230844e+00 | 1.76151085e+01 1.67637802e+01 -1.18230844e+00 2 1.74493027e+01 -1.65948694e+01 -4.18946854e+00 | 1.74493027e+01 -1.65948694e+01 -4.18946854e+00 3 -1.84944550e+01 2.23212743e+01 3.95052199e-02 | -1.84944550e+01 2.23212743e+01 3.95052199e-02 4 -1.65699563e+01 -2.24901852e+01 5.33227177e+00 | -1.65699563e+01 -2.24901852e+01 5.33227177e+00 5 1.76151085e+01 1.67637802e+01 -1.18230844e+00 | 1.76151085e+01 1.67637802e+01 -1.18230844e+00 6 1.74493027e+01 -1.65948694e+01 -4.18946854e+00 | 1.74493027e+01 -1.65948694e+01 -4.18946854e+00 7 -1.84944550e+01 2.23212743e+01 3.95052199e-02 | -1.84944550e+01 2.23212743e+01 3.95052199e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.565075627406937 2^p V(r_1,...,r_N) = 4.565075627406817 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 1.29325900e+00 2.52416064e+01 2.74808130e+01 | 1.29325900e+00 2.52416064e+01 2.74808130e+01 1 6.26454591e+00 -3.24937841e+00 3.73217109e+00 | 6.26454591e+00 -3.24937841e+00 3.73217109e+00 2 7.92905718e+00 3.87527961e+00 -4.43713417e+00 | 7.92905718e+00 3.87527961e+00 -4.43713417e+00 3 -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 | -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 4 1.29325900e+00 2.52416064e+01 2.74808130e+01 | 1.29325900e+00 2.52416064e+01 2.74808130e+01 5 6.26454591e+00 -3.24937841e+00 3.73217109e+00 | 6.26454591e+00 -3.24937841e+00 3.73217109e+00 6 7.92905718e+00 3.87527961e+00 -4.43713417e+00 | 7.92905718e+00 3.87527961e+00 -4.43713417e+00 7 -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 | -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 8 1.29325900e+00 2.52416064e+01 2.74808130e+01 | 1.29325900e+00 2.52416064e+01 2.74808130e+01 9 6.26454591e+00 -3.24937841e+00 3.73217109e+00 | 6.26454591e+00 -3.24937841e+00 3.73217109e+00 10 7.92905718e+00 3.87527961e+00 -4.43713417e+00 | 7.92905718e+00 3.87527961e+00 -4.43713417e+00 11 -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 | -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 12 1.29325900e+00 2.52416064e+01 2.74808130e+01 | 1.29325900e+00 2.52416064e+01 2.74808130e+01 13 6.26454591e+00 -3.24937841e+00 3.73217109e+00 | 6.26454591e+00 -3.24937841e+00 3.73217109e+00 14 7.92905718e+00 3.87527961e+00 -4.43713417e+00 | 7.92905718e+00 3.87527961e+00 -4.43713417e+00 15 -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 | -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 16 1.29325900e+00 2.52416064e+01 2.74808130e+01 | 1.29325900e+00 2.52416064e+01 2.74808130e+01 17 6.26454591e+00 -3.24937841e+00 3.73217109e+00 | 6.26454591e+00 -3.24937841e+00 3.73217109e+00 18 7.92905718e+00 3.87527961e+00 -4.43713417e+00 | 7.92905718e+00 3.87527961e+00 -4.43713417e+00 19 -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 | -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 20 1.29325900e+00 2.52416064e+01 2.74808130e+01 | 1.29325900e+00 2.52416064e+01 2.74808130e+01 21 6.26454591e+00 -3.24937841e+00 3.73217109e+00 | 6.26454591e+00 -3.24937841e+00 3.73217109e+00 22 7.92905718e+00 3.87527961e+00 -4.43713417e+00 | 7.92905718e+00 3.87527961e+00 -4.43713417e+00 23 -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 | -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 24 1.29325900e+00 2.52416064e+01 2.74808130e+01 | 1.29325900e+00 2.52416064e+01 2.74808130e+01 25 6.26454591e+00 -3.24937841e+00 3.73217109e+00 | 6.26454591e+00 -3.24937841e+00 3.73217109e+00 26 7.92905718e+00 3.87527961e+00 -4.43713417e+00 | 7.92905718e+00 3.87527961e+00 -4.43713417e+00 27 -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 | -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 28 1.29325900e+00 2.52416064e+01 2.74808130e+01 | 1.29325900e+00 2.52416064e+01 2.74808130e+01 29 6.26454591e+00 -3.24937841e+00 3.73217109e+00 | 6.26454591e+00 -3.24937841e+00 3.73217109e+00 30 7.92905718e+00 3.87527961e+00 -4.43713417e+00 | 7.92905718e+00 3.87527961e+00 -4.43713417e+00 31 -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 | -1.54868621e+01 -2.58675076e+01 -2.67758500e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.609930541734172 2^p V(r_1,...,r_N) = -18.60993054173428 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 -7.06326092e+00 -4.93772463e+00 -5.21962542e+00 | -7.06326092e+00 -4.93772463e+00 -5.21962542e+00 1 5.44655561e+00 7.87066227e+00 -6.13617510e+00 | 5.44655561e+00 7.87066227e+00 -6.13617510e+00 2 6.96841676e+00 -9.47545167e+00 1.04553123e+01 | 6.96841676e+00 -9.47545167e+00 1.04553123e+01 3 -5.35171145e+00 6.54251402e+00 9.00488250e-01 | -5.35171145e+00 6.54251402e+00 9.00488250e-01 4 -7.06326092e+00 -4.93772463e+00 -5.21962542e+00 | -7.06326092e+00 -4.93772463e+00 -5.21962542e+00 5 5.44655561e+00 7.87066227e+00 -6.13617510e+00 | 5.44655561e+00 7.87066227e+00 -6.13617510e+00 6 6.96841676e+00 -9.47545167e+00 1.04553123e+01 | 6.96841676e+00 -9.47545167e+00 1.04553123e+01 7 -5.35171145e+00 6.54251402e+00 9.00488250e-01 | -5.35171145e+00 6.54251402e+00 9.00488250e-01 8 -7.06326092e+00 -4.93772463e+00 -5.21962542e+00 | -7.06326092e+00 -4.93772463e+00 -5.21962542e+00 9 5.44655561e+00 7.87066227e+00 -6.13617510e+00 | 5.44655561e+00 7.87066227e+00 -6.13617510e+00 10 6.96841676e+00 -9.47545167e+00 1.04553123e+01 | 6.96841676e+00 -9.47545167e+00 1.04553123e+01 11 -5.35171145e+00 6.54251402e+00 9.00488250e-01 | -5.35171145e+00 6.54251402e+00 9.00488250e-01 12 -7.06326092e+00 -4.93772463e+00 -5.21962542e+00 | -7.06326092e+00 -4.93772463e+00 -5.21962542e+00 13 5.44655561e+00 7.87066227e+00 -6.13617510e+00 | 5.44655561e+00 7.87066227e+00 -6.13617510e+00 14 6.96841676e+00 -9.47545167e+00 1.04553123e+01 | 6.96841676e+00 -9.47545167e+00 1.04553123e+01 15 -5.35171145e+00 6.54251402e+00 9.00488250e-01 | -5.35171145e+00 6.54251402e+00 9.00488250e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.7616254414220678 2^p V(r_1,...,r_N) = -0.7616254414218417 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 -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 | -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 1 6.42418720e+00 8.50002393e+00 -2.67609797e+00 | 6.42418720e+00 8.50002393e+00 -2.67609797e+00 2 1.27717080e+01 -5.69441010e+00 2.01195928e+01 | 1.27717080e+01 -5.69441010e+00 2.01195928e+01 3 -1.42776714e+00 3.00993975e+00 1.14739356e+00 | -1.42776714e+00 3.00993975e+00 1.14739356e+00 4 -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 | -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 5 6.42418720e+00 8.50002393e+00 -2.67609797e+00 | 6.42418720e+00 8.50002393e+00 -2.67609797e+00 6 1.27717080e+01 -5.69441010e+00 2.01195928e+01 | 1.27717080e+01 -5.69441010e+00 2.01195928e+01 7 -1.42776714e+00 3.00993975e+00 1.14739356e+00 | -1.42776714e+00 3.00993975e+00 1.14739356e+00 8 -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 | -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 9 6.42418720e+00 8.50002393e+00 -2.67609797e+00 | 6.42418720e+00 8.50002393e+00 -2.67609797e+00 10 1.27717080e+01 -5.69441010e+00 2.01195928e+01 | 1.27717080e+01 -5.69441010e+00 2.01195928e+01 11 -1.42776714e+00 3.00993975e+00 1.14739356e+00 | -1.42776714e+00 3.00993975e+00 1.14739356e+00 12 -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 | -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 13 6.42418720e+00 8.50002393e+00 -2.67609797e+00 | 6.42418720e+00 8.50002393e+00 -2.67609797e+00 14 1.27717080e+01 -5.69441010e+00 2.01195928e+01 | 1.27717080e+01 -5.69441010e+00 2.01195928e+01 15 -1.42776714e+00 3.00993975e+00 1.14739356e+00 | -1.42776714e+00 3.00993975e+00 1.14739356e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.8367426386234103 2^p V(r_1,...,r_N) = -0.8367426386234001 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 1.70379845e+01 -2.03209507e+01 -5.36858376e+00 | 1.70379845e+01 -2.03209507e+01 -5.36858376e+00 1 -1.44052743e+01 2.48454353e+01 -1.35870896e+01 | -1.44052743e+01 2.48454353e+01 -1.35870896e+01 2 -7.25769005e+00 -9.28730501e+00 1.23320875e+01 | -7.25769005e+00 -9.28730501e+00 1.23320875e+01 3 4.62497981e+00 4.76282044e+00 6.62358585e+00 | 4.62497981e+00 4.76282044e+00 6.62358585e+00 4 1.70379845e+01 -2.03209507e+01 -5.36858376e+00 | 1.70379845e+01 -2.03209507e+01 -5.36858376e+00 5 -1.44052743e+01 2.48454353e+01 -1.35870896e+01 | -1.44052743e+01 2.48454353e+01 -1.35870896e+01 6 -7.25769005e+00 -9.28730501e+00 1.23320875e+01 | -7.25769005e+00 -9.28730501e+00 1.23320875e+01 7 4.62497981e+00 4.76282044e+00 6.62358585e+00 | 4.62497981e+00 4.76282044e+00 6.62358585e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.358046857861252 2^p V(r_1,...,r_N) = -14.358046857861348 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 -5.64095228e+00 -1.75926557e+00 6.35322433e+00 | -5.64095228e+00 -1.75926557e+00 6.35322433e+00 1 1.05491753e+01 4.82306351e+00 3.35462915e+00 | 1.05491753e+01 4.82306351e+00 3.35462915e+00 2 5.01001492e+00 -1.96808697e+00 -5.68310279e+00 | 5.01001492e+00 -1.96808697e+00 -5.68310279e+00 3 -9.91823799e+00 -1.09571097e+00 -4.02475069e+00 | -9.91823799e+00 -1.09571097e+00 -4.02475069e+00 4 -5.64095228e+00 -1.75926557e+00 6.35322433e+00 | -5.64095228e+00 -1.75926557e+00 6.35322433e+00 5 1.05491753e+01 4.82306351e+00 3.35462915e+00 | 1.05491753e+01 4.82306351e+00 3.35462915e+00 6 5.01001492e+00 -1.96808697e+00 -5.68310279e+00 | 5.01001492e+00 -1.96808697e+00 -5.68310279e+00 7 -9.91823799e+00 -1.09571097e+00 -4.02475069e+00 | -9.91823799e+00 -1.09571097e+00 -4.02475069e+00 8 -5.64095228e+00 -1.75926557e+00 6.35322433e+00 | -5.64095228e+00 -1.75926557e+00 6.35322433e+00 9 1.05491753e+01 4.82306351e+00 3.35462915e+00 | 1.05491753e+01 4.82306351e+00 3.35462915e+00 10 5.01001492e+00 -1.96808697e+00 -5.68310279e+00 | 5.01001492e+00 -1.96808697e+00 -5.68310279e+00 11 -9.91823799e+00 -1.09571097e+00 -4.02475069e+00 | -9.91823799e+00 -1.09571097e+00 -4.02475069e+00 12 -5.64095228e+00 -1.75926557e+00 6.35322433e+00 | -5.64095228e+00 -1.75926557e+00 6.35322433e+00 13 1.05491753e+01 4.82306351e+00 3.35462915e+00 | 1.05491753e+01 4.82306351e+00 3.35462915e+00 14 5.01001492e+00 -1.96808697e+00 -5.68310279e+00 | 5.01001492e+00 -1.96808697e+00 -5.68310279e+00 15 -9.91823799e+00 -1.09571097e+00 -4.02475069e+00 | -9.91823799e+00 -1.09571097e+00 -4.02475069e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.152376691942138 2^p V(r_1,...,r_N) = -8.152376691942148 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 -5.61379027e+00 1.98246284e+01 -1.40332404e+01 | -5.61379027e+00 1.98246284e+01 -1.40332404e+01 1 8.20606493e+00 -1.17517556e+01 -9.54578766e-01 | 8.20606493e+00 -1.17517556e+01 -9.54578766e-01 2 -2.24492445e+00 -1.27396201e+00 3.31303910e-01 | -2.24492445e+00 -1.27396201e+00 3.31303910e-01 3 -3.47350207e-01 -6.79891085e+00 1.46565153e+01 | -3.47350207e-01 -6.79891085e+00 1.46565153e+01 4 -5.61379027e+00 1.98246284e+01 -1.40332404e+01 | -5.61379027e+00 1.98246284e+01 -1.40332404e+01 5 8.20606493e+00 -1.17517556e+01 -9.54578766e-01 | 8.20606493e+00 -1.17517556e+01 -9.54578766e-01 6 -2.24492445e+00 -1.27396201e+00 3.31303910e-01 | -2.24492445e+00 -1.27396201e+00 3.31303910e-01 7 -3.47350207e-01 -6.79891085e+00 1.46565153e+01 | -3.47350207e-01 -6.79891085e+00 1.46565153e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.42526478129836 2^p V(r_1,...,r_N) = -10.425264781298441 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 -1.46419459e+01 -4.89139467e+00 4.39779073e-01 | -1.46419459e+01 -4.89139467e+00 4.39779073e-01 1 2.93888258e+00 1.24243520e+01 -9.95051279e+00 | 2.93888258e+00 1.24243520e+01 -9.95051279e+00 2 1.47349355e+01 -1.03903237e+01 1.04263757e+01 | 1.47349355e+01 -1.03903237e+01 1.04263757e+01 3 -3.03187224e+00 2.85736629e+00 -9.15641935e-01 | -3.03187224e+00 2.85736629e+00 -9.15641935e-01 4 -1.46419459e+01 -4.89139467e+00 4.39779073e-01 | -1.46419459e+01 -4.89139467e+00 4.39779073e-01 5 2.93888258e+00 1.24243520e+01 -9.95051279e+00 | 2.93888258e+00 1.24243520e+01 -9.95051279e+00 6 1.47349355e+01 -1.03903237e+01 1.04263757e+01 | 1.47349355e+01 -1.03903237e+01 1.04263757e+01 7 -3.03187224e+00 2.85736629e+00 -9.15641935e-01 | -3.03187224e+00 2.85736629e+00 -9.15641935e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.