!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 Supported species : Al Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11267.0380287 2^p V(r_1,...,r_N) = 11267.0380287 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 -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 | -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 1 9.36721075e+02 4.22165877e+02 -6.46427217e+02 | 9.36721075e+02 4.22165877e+02 -6.46427217e+02 2 8.63971429e+02 -9.30957120e+02 1.18655889e+03 | 8.63971429e+02 -9.30957120e+02 1.18655889e+03 3 -7.91531852e+02 1.96387733e+03 1.07763094e+03 | -7.91531852e+02 1.96387733e+03 1.07763094e+03 4 -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 | -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 5 9.36721075e+02 4.22165877e+02 -6.46427217e+02 | 9.36721075e+02 4.22165877e+02 -6.46427217e+02 6 8.63971429e+02 -9.30957120e+02 1.18655889e+03 | 8.63971429e+02 -9.30957120e+02 1.18655889e+03 7 -7.91531852e+02 1.96387733e+03 1.07763094e+03 | -7.91531852e+02 1.96387733e+03 1.07763094e+03 8 -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 | -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 9 9.36721075e+02 4.22165877e+02 -6.46427217e+02 | 9.36721075e+02 4.22165877e+02 -6.46427217e+02 10 8.63971429e+02 -9.30957120e+02 1.18655889e+03 | 8.63971429e+02 -9.30957120e+02 1.18655889e+03 11 -7.91531852e+02 1.96387733e+03 1.07763094e+03 | -7.91531852e+02 1.96387733e+03 1.07763094e+03 12 -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 | -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 13 9.36721075e+02 4.22165877e+02 -6.46427217e+02 | 9.36721075e+02 4.22165877e+02 -6.46427217e+02 14 8.63971429e+02 -9.30957120e+02 1.18655889e+03 | 8.63971429e+02 -9.30957120e+02 1.18655889e+03 15 -7.91531852e+02 1.96387733e+03 1.07763094e+03 | -7.91531852e+02 1.96387733e+03 1.07763094e+03 16 -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 | -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 17 9.36721075e+02 4.22165877e+02 -6.46427217e+02 | 9.36721075e+02 4.22165877e+02 -6.46427217e+02 18 8.63971429e+02 -9.30957120e+02 1.18655889e+03 | 8.63971429e+02 -9.30957120e+02 1.18655889e+03 19 -7.91531852e+02 1.96387733e+03 1.07763094e+03 | -7.91531852e+02 1.96387733e+03 1.07763094e+03 20 -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 | -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 21 9.36721075e+02 4.22165877e+02 -6.46427217e+02 | 9.36721075e+02 4.22165877e+02 -6.46427217e+02 22 8.63971429e+02 -9.30957120e+02 1.18655889e+03 | 8.63971429e+02 -9.30957120e+02 1.18655889e+03 23 -7.91531852e+02 1.96387733e+03 1.07763094e+03 | -7.91531852e+02 1.96387733e+03 1.07763094e+03 24 -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 | -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 25 9.36721075e+02 4.22165877e+02 -6.46427217e+02 | 9.36721075e+02 4.22165877e+02 -6.46427217e+02 26 8.63971429e+02 -9.30957120e+02 1.18655889e+03 | 8.63971429e+02 -9.30957120e+02 1.18655889e+03 27 -7.91531852e+02 1.96387733e+03 1.07763094e+03 | -7.91531852e+02 1.96387733e+03 1.07763094e+03 28 -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 | -1.00916065e+03 -1.45508609e+03 -1.61776261e+03 29 9.36721075e+02 4.22165877e+02 -6.46427217e+02 | 9.36721075e+02 4.22165877e+02 -6.46427217e+02 30 8.63971429e+02 -9.30957120e+02 1.18655889e+03 | 8.63971429e+02 -9.30957120e+02 1.18655889e+03 31 -7.91531852e+02 1.96387733e+03 1.07763094e+03 | -7.91531852e+02 1.96387733e+03 1.07763094e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 172.637093644 2^p V(r_1,...,r_N) = 172.637093644 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 1.76626981e+01 -2.16680820e+01 -3.64806516e+01 | 1.76626981e+01 -2.16680820e+01 -3.64806516e+01 1 -2.51572592e+01 3.99552267e+01 -3.55454245e+01 | -2.51572592e+01 3.99552267e+01 -3.55454245e+01 2 5.43073460e+01 -1.10773448e+01 3.84088729e+01 | 5.43073460e+01 -1.10773448e+01 3.84088729e+01 3 -4.68127849e+01 -7.20979994e+00 3.36172032e+01 | -4.68127849e+01 -7.20979994e+00 3.36172032e+01 4 1.76626981e+01 -2.16680820e+01 -3.64806516e+01 | 1.76626981e+01 -2.16680820e+01 -3.64806516e+01 5 -2.51572592e+01 3.99552267e+01 -3.55454245e+01 | -2.51572592e+01 3.99552267e+01 -3.55454245e+01 6 5.43073460e+01 -1.10773448e+01 3.84088729e+01 | 5.43073460e+01 -1.10773448e+01 3.84088729e+01 7 -4.68127849e+01 -7.20979994e+00 3.36172032e+01 | -4.68127849e+01 -7.20979994e+00 3.36172032e+01 8 1.76626981e+01 -2.16680820e+01 -3.64806516e+01 | 1.76626981e+01 -2.16680820e+01 -3.64806516e+01 9 -2.51572592e+01 3.99552267e+01 -3.55454245e+01 | -2.51572592e+01 3.99552267e+01 -3.55454245e+01 10 5.43073460e+01 -1.10773448e+01 3.84088729e+01 | 5.43073460e+01 -1.10773448e+01 3.84088729e+01 11 -4.68127849e+01 -7.20979994e+00 3.36172032e+01 | -4.68127849e+01 -7.20979994e+00 3.36172032e+01 12 1.76626981e+01 -2.16680820e+01 -3.64806516e+01 | 1.76626981e+01 -2.16680820e+01 -3.64806516e+01 13 -2.51572592e+01 3.99552267e+01 -3.55454245e+01 | -2.51572592e+01 3.99552267e+01 -3.55454245e+01 14 5.43073460e+01 -1.10773448e+01 3.84088729e+01 | 5.43073460e+01 -1.10773448e+01 3.84088729e+01 15 -4.68127849e+01 -7.20979994e+00 3.36172032e+01 | -4.68127849e+01 -7.20979994e+00 3.36172032e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 291.457830016 2^p V(r_1,...,r_N) = 291.457830016 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 -2.78096009e+01 -6.43153082e+01 -4.54421185e+01 | -2.78096009e+01 -6.43153082e+01 -4.54421185e+01 1 -5.61830982e+01 7.97484132e+01 -9.03247283e+01 | -5.61830982e+01 7.97484132e+01 -9.03247283e+01 2 2.10529253e+01 -7.51720249e+01 4.83286712e+01 | 2.10529253e+01 -7.51720249e+01 4.83286712e+01 3 6.29397738e+01 5.97389200e+01 8.74381756e+01 | 6.29397738e+01 5.97389200e+01 8.74381756e+01 4 -2.78096009e+01 -6.43153082e+01 -4.54421185e+01 | -2.78096009e+01 -6.43153082e+01 -4.54421185e+01 5 -5.61830982e+01 7.97484132e+01 -9.03247283e+01 | -5.61830982e+01 7.97484132e+01 -9.03247283e+01 6 2.10529253e+01 -7.51720249e+01 4.83286712e+01 | 2.10529253e+01 -7.51720249e+01 4.83286712e+01 7 6.29397738e+01 5.97389200e+01 8.74381756e+01 | 6.29397738e+01 5.97389200e+01 8.74381756e+01 8 -2.78096009e+01 -6.43153082e+01 -4.54421185e+01 | -2.78096009e+01 -6.43153082e+01 -4.54421185e+01 9 -5.61830982e+01 7.97484132e+01 -9.03247283e+01 | -5.61830982e+01 7.97484132e+01 -9.03247283e+01 10 2.10529253e+01 -7.51720249e+01 4.83286712e+01 | 2.10529253e+01 -7.51720249e+01 4.83286712e+01 11 6.29397738e+01 5.97389200e+01 8.74381756e+01 | 6.29397738e+01 5.97389200e+01 8.74381756e+01 12 -2.78096009e+01 -6.43153082e+01 -4.54421185e+01 | -2.78096009e+01 -6.43153082e+01 -4.54421185e+01 13 -5.61830982e+01 7.97484132e+01 -9.03247283e+01 | -5.61830982e+01 7.97484132e+01 -9.03247283e+01 14 2.10529253e+01 -7.51720249e+01 4.83286712e+01 | 2.10529253e+01 -7.51720249e+01 4.83286712e+01 15 6.29397738e+01 5.97389200e+01 8.74381756e+01 | 6.29397738e+01 5.97389200e+01 8.74381756e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.2486308245 2^p V(r_1,...,r_N) = 40.2486308245 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 -1.80878754e+01 -3.49318602e+01 -2.34224818e+01 | -1.80878754e+01 -3.49318602e+01 -2.34224818e+01 1 1.12247561e+01 3.54236697e+01 -3.05731604e+01 | 1.12247561e+01 3.54236697e+01 -3.05731604e+01 2 -1.02360381e+01 -3.89925622e+01 2.66155320e+01 | -1.02360381e+01 -3.89925622e+01 2.66155320e+01 3 1.70991573e+01 3.85007527e+01 2.73801102e+01 | 1.70991573e+01 3.85007527e+01 2.73801102e+01 4 -1.80878754e+01 -3.49318602e+01 -2.34224818e+01 | -1.80878754e+01 -3.49318602e+01 -2.34224818e+01 5 1.12247561e+01 3.54236697e+01 -3.05731604e+01 | 1.12247561e+01 3.54236697e+01 -3.05731604e+01 6 -1.02360381e+01 -3.89925622e+01 2.66155320e+01 | -1.02360381e+01 -3.89925622e+01 2.66155320e+01 7 1.70991573e+01 3.85007527e+01 2.73801102e+01 | 1.70991573e+01 3.85007527e+01 2.73801102e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 163.956084434 2^p V(r_1,...,r_N) = 163.956084434 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 -4.55193962e+01 6.47514290e+00 3.54124980e+01 | -4.55193962e+01 6.47514290e+00 3.54124980e+01 1 4.68931649e+01 -5.09815402e+00 -3.05381792e+01 | 4.68931649e+01 -5.09815402e+00 -3.05381792e+01 2 4.66992019e+01 -1.11046141e+01 1.37865491e+01 | 4.66992019e+01 -1.11046141e+01 1.37865491e+01 3 -4.80729705e+01 9.72762519e+00 -1.86608679e+01 | -4.80729705e+01 9.72762519e+00 -1.86608679e+01 4 -4.55193962e+01 6.47514290e+00 3.54124980e+01 | -4.55193962e+01 6.47514290e+00 3.54124980e+01 5 4.68931649e+01 -5.09815402e+00 -3.05381792e+01 | 4.68931649e+01 -5.09815402e+00 -3.05381792e+01 6 4.66992019e+01 -1.11046141e+01 1.37865491e+01 | 4.66992019e+01 -1.11046141e+01 1.37865491e+01 7 -4.80729705e+01 9.72762519e+00 -1.86608679e+01 | -4.80729705e+01 9.72762519e+00 -1.86608679e+01 8 -4.55193962e+01 6.47514290e+00 3.54124980e+01 | -4.55193962e+01 6.47514290e+00 3.54124980e+01 9 4.68931649e+01 -5.09815402e+00 -3.05381792e+01 | 4.68931649e+01 -5.09815402e+00 -3.05381792e+01 10 4.66992019e+01 -1.11046141e+01 1.37865491e+01 | 4.66992019e+01 -1.11046141e+01 1.37865491e+01 11 -4.80729705e+01 9.72762519e+00 -1.86608679e+01 | -4.80729705e+01 9.72762519e+00 -1.86608679e+01 12 -4.55193962e+01 6.47514290e+00 3.54124980e+01 | -4.55193962e+01 6.47514290e+00 3.54124980e+01 13 4.68931649e+01 -5.09815402e+00 -3.05381792e+01 | 4.68931649e+01 -5.09815402e+00 -3.05381792e+01 14 4.66992019e+01 -1.11046141e+01 1.37865491e+01 | 4.66992019e+01 -1.11046141e+01 1.37865491e+01 15 -4.80729705e+01 9.72762519e+00 -1.86608679e+01 | -4.80729705e+01 9.72762519e+00 -1.86608679e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 90.0527005045 2^p V(r_1,...,r_N) = 90.0527005045 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 -4.24212342e+01 5.94873433e+00 -3.37325912e+01 | -4.24212342e+01 5.94873433e+00 -3.37325912e+01 1 3.79200683e+01 -1.40426153e+01 -3.53838101e+01 | 3.79200683e+01 -1.40426153e+01 -3.53838101e+01 2 1.02629831e+02 -6.77128384e+01 2.94644321e+01 | 1.02629831e+02 -6.77128384e+01 2.94644321e+01 3 -9.81286656e+01 7.58067193e+01 3.96519692e+01 | -9.81286656e+01 7.58067193e+01 3.96519692e+01 4 -4.24212342e+01 5.94873433e+00 -3.37325912e+01 | -4.24212342e+01 5.94873433e+00 -3.37325912e+01 5 3.79200683e+01 -1.40426153e+01 -3.53838101e+01 | 3.79200683e+01 -1.40426153e+01 -3.53838101e+01 6 1.02629831e+02 -6.77128384e+01 2.94644321e+01 | 1.02629831e+02 -6.77128384e+01 2.94644321e+01 7 -9.81286656e+01 7.58067193e+01 3.96519692e+01 | -9.81286656e+01 7.58067193e+01 3.96519692e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.4241013166 2^p V(r_1,...,r_N) = 13.4241013166 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 -2.85368253e+01 -1.84915542e+01 -1.65872344e+01 | -2.85368253e+01 -1.84915542e+01 -1.65872344e+01 1 1.50544078e+01 1.94068783e+01 -5.31701076e+00 | 1.50544078e+01 1.94068783e+01 -5.31701076e+00 2 2.73446517e+01 -1.32490923e+01 1.33294860e+01 | 2.73446517e+01 -1.32490923e+01 1.33294860e+01 3 -1.38622341e+01 1.23337682e+01 8.57475920e+00 | -1.38622341e+01 1.23337682e+01 8.57475920e+00 4 -2.85368253e+01 -1.84915542e+01 -1.65872344e+01 | -2.85368253e+01 -1.84915542e+01 -1.65872344e+01 5 1.50544078e+01 1.94068783e+01 -5.31701076e+00 | 1.50544078e+01 1.94068783e+01 -5.31701076e+00 6 2.73446517e+01 -1.32490923e+01 1.33294860e+01 | 2.73446517e+01 -1.32490923e+01 1.33294860e+01 7 -1.38622341e+01 1.23337682e+01 8.57475920e+00 | -1.38622341e+01 1.23337682e+01 8.57475920e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 837.028905861 2^p V(r_1,...,r_N) = 837.028905861 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 -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 | -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 1 6.75707965e+01 8.42093352e+01 -1.01709423e+02 | 6.75707965e+01 8.42093352e+01 -1.01709423e+02 2 1.43178848e+02 -6.31862149e+01 1.24880734e+02 | 1.43178848e+02 -6.31862149e+01 1.24880734e+02 3 -6.18358260e+01 6.40143303e+01 4.82666812e+01 | -6.18358260e+01 6.40143303e+01 4.82666812e+01 4 -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 | -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 5 6.75707965e+01 8.42093352e+01 -1.01709423e+02 | 6.75707965e+01 8.42093352e+01 -1.01709423e+02 6 1.43178848e+02 -6.31862149e+01 1.24880734e+02 | 1.43178848e+02 -6.31862149e+01 1.24880734e+02 7 -6.18358260e+01 6.40143303e+01 4.82666812e+01 | -6.18358260e+01 6.40143303e+01 4.82666812e+01 8 -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 | -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 9 6.75707965e+01 8.42093352e+01 -1.01709423e+02 | 6.75707965e+01 8.42093352e+01 -1.01709423e+02 10 1.43178848e+02 -6.31862149e+01 1.24880734e+02 | 1.43178848e+02 -6.31862149e+01 1.24880734e+02 11 -6.18358260e+01 6.40143303e+01 4.82666812e+01 | -6.18358260e+01 6.40143303e+01 4.82666812e+01 12 -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 | -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 13 6.75707965e+01 8.42093352e+01 -1.01709423e+02 | 6.75707965e+01 8.42093352e+01 -1.01709423e+02 14 1.43178848e+02 -6.31862149e+01 1.24880734e+02 | 1.43178848e+02 -6.31862149e+01 1.24880734e+02 15 -6.18358260e+01 6.40143303e+01 4.82666812e+01 | -6.18358260e+01 6.40143303e+01 4.82666812e+01 16 -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 | -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 17 6.75707965e+01 8.42093352e+01 -1.01709423e+02 | 6.75707965e+01 8.42093352e+01 -1.01709423e+02 18 1.43178848e+02 -6.31862149e+01 1.24880734e+02 | 1.43178848e+02 -6.31862149e+01 1.24880734e+02 19 -6.18358260e+01 6.40143303e+01 4.82666812e+01 | -6.18358260e+01 6.40143303e+01 4.82666812e+01 20 -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 | -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 21 6.75707965e+01 8.42093352e+01 -1.01709423e+02 | 6.75707965e+01 8.42093352e+01 -1.01709423e+02 22 1.43178848e+02 -6.31862149e+01 1.24880734e+02 | 1.43178848e+02 -6.31862149e+01 1.24880734e+02 23 -6.18358260e+01 6.40143303e+01 4.82666812e+01 | -6.18358260e+01 6.40143303e+01 4.82666812e+01 24 -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 | -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 25 6.75707965e+01 8.42093352e+01 -1.01709423e+02 | 6.75707965e+01 8.42093352e+01 -1.01709423e+02 26 1.43178848e+02 -6.31862149e+01 1.24880734e+02 | 1.43178848e+02 -6.31862149e+01 1.24880734e+02 27 -6.18358260e+01 6.40143303e+01 4.82666812e+01 | -6.18358260e+01 6.40143303e+01 4.82666812e+01 28 -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 | -1.48913819e+02 -8.50374507e+01 -7.14379920e+01 29 6.75707965e+01 8.42093352e+01 -1.01709423e+02 | 6.75707965e+01 8.42093352e+01 -1.01709423e+02 30 1.43178848e+02 -6.31862149e+01 1.24880734e+02 | 1.43178848e+02 -6.31862149e+01 1.24880734e+02 31 -6.18358260e+01 6.40143303e+01 4.82666812e+01 | -6.18358260e+01 6.40143303e+01 4.82666812e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -28.0057956937 2^p V(r_1,...,r_N) = -28.0057956937 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 2.10787665e+00 8.47389097e+00 -1.30341690e+01 | 2.10787665e+00 8.47389097e+00 -1.30341690e+01 1 3.28130133e+00 -5.38645527e+00 -5.20150261e+00 | 3.28130133e+00 -5.38645527e+00 -5.20150261e+00 2 -1.77676523e+01 1.61970731e+01 8.09742421e+00 | -1.77676523e+01 1.61970731e+01 8.09742421e+00 3 1.23784743e+01 -1.92845088e+01 1.01382474e+01 | 1.23784743e+01 -1.92845088e+01 1.01382474e+01 4 2.10787665e+00 8.47389097e+00 -1.30341690e+01 | 2.10787665e+00 8.47389097e+00 -1.30341690e+01 5 3.28130133e+00 -5.38645527e+00 -5.20150261e+00 | 3.28130133e+00 -5.38645527e+00 -5.20150261e+00 6 -1.77676523e+01 1.61970731e+01 8.09742421e+00 | -1.77676523e+01 1.61970731e+01 8.09742421e+00 7 1.23784743e+01 -1.92845088e+01 1.01382474e+01 | 1.23784743e+01 -1.92845088e+01 1.01382474e+01 8 2.10787665e+00 8.47389097e+00 -1.30341690e+01 | 2.10787665e+00 8.47389097e+00 -1.30341690e+01 9 3.28130133e+00 -5.38645527e+00 -5.20150261e+00 | 3.28130133e+00 -5.38645527e+00 -5.20150261e+00 10 -1.77676523e+01 1.61970731e+01 8.09742421e+00 | -1.77676523e+01 1.61970731e+01 8.09742421e+00 11 1.23784743e+01 -1.92845088e+01 1.01382474e+01 | 1.23784743e+01 -1.92845088e+01 1.01382474e+01 12 2.10787665e+00 8.47389097e+00 -1.30341690e+01 | 2.10787665e+00 8.47389097e+00 -1.30341690e+01 13 3.28130133e+00 -5.38645527e+00 -5.20150261e+00 | 3.28130133e+00 -5.38645527e+00 -5.20150261e+00 14 -1.77676523e+01 1.61970731e+01 8.09742421e+00 | -1.77676523e+01 1.61970731e+01 8.09742421e+00 15 1.23784743e+01 -1.92845088e+01 1.01382474e+01 | 1.23784743e+01 -1.92845088e+01 1.01382474e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = -34.684216407 2^p V(r_1,...,r_N) = -34.684216407 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 -5.46950699e+00 -1.20634685e+01 6.53770514e+00 | -5.46950699e+00 -1.20634685e+01 6.53770514e+00 1 1.68836513e+01 8.95313509e+00 -8.60287967e+00 | 1.68836513e+01 8.95313509e+00 -8.60287967e+00 2 9.42326700e-01 -3.91790058e+00 -3.56306227e+00 | 9.42326700e-01 -3.91790058e+00 -3.56306227e+00 3 -1.23564710e+01 7.02823403e+00 5.62823680e+00 | -1.23564710e+01 7.02823403e+00 5.62823680e+00 4 -5.46950699e+00 -1.20634685e+01 6.53770514e+00 | -5.46950699e+00 -1.20634685e+01 6.53770514e+00 5 1.68836513e+01 8.95313509e+00 -8.60287967e+00 | 1.68836513e+01 8.95313509e+00 -8.60287967e+00 6 9.42326700e-01 -3.91790058e+00 -3.56306227e+00 | 9.42326700e-01 -3.91790058e+00 -3.56306227e+00 7 -1.23564710e+01 7.02823403e+00 5.62823680e+00 | -1.23564710e+01 7.02823403e+00 5.62823680e+00 8 -5.46950699e+00 -1.20634685e+01 6.53770514e+00 | -5.46950699e+00 -1.20634685e+01 6.53770514e+00 9 1.68836513e+01 8.95313509e+00 -8.60287967e+00 | 1.68836513e+01 8.95313509e+00 -8.60287967e+00 10 9.42326700e-01 -3.91790058e+00 -3.56306227e+00 | 9.42326700e-01 -3.91790058e+00 -3.56306227e+00 11 -1.23564710e+01 7.02823403e+00 5.62823680e+00 | -1.23564710e+01 7.02823403e+00 5.62823680e+00 12 -5.46950699e+00 -1.20634685e+01 6.53770514e+00 | -5.46950699e+00 -1.20634685e+01 6.53770514e+00 13 1.68836513e+01 8.95313509e+00 -8.60287967e+00 | 1.68836513e+01 8.95313509e+00 -8.60287967e+00 14 9.42326700e-01 -3.91790058e+00 -3.56306227e+00 | 9.42326700e-01 -3.91790058e+00 -3.56306227e+00 15 -1.23564710e+01 7.02823403e+00 5.62823680e+00 | -1.23564710e+01 7.02823403e+00 5.62823680e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -19.0445208324 2^p V(r_1,...,r_N) = -19.0445208324 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 -5.75579512e+00 -4.40624209e+00 -5.58919193e+00 | -5.75579512e+00 -4.40624209e+00 -5.58919193e+00 1 6.09837003e+00 2.82651840e+00 -6.14369042e+00 | 6.09837003e+00 2.82651840e+00 -6.14369042e+00 2 3.04971776e+00 -2.61407237e-01 5.14816905e+00 | 3.04971776e+00 -2.61407237e-01 5.14816905e+00 3 -3.39229266e+00 1.84113093e+00 6.58471330e+00 | -3.39229266e+00 1.84113093e+00 6.58471330e+00 4 -5.75579512e+00 -4.40624209e+00 -5.58919193e+00 | -5.75579512e+00 -4.40624209e+00 -5.58919193e+00 5 6.09837003e+00 2.82651840e+00 -6.14369042e+00 | 6.09837003e+00 2.82651840e+00 -6.14369042e+00 6 3.04971776e+00 -2.61407237e-01 5.14816905e+00 | 3.04971776e+00 -2.61407237e-01 5.14816905e+00 7 -3.39229266e+00 1.84113093e+00 6.58471330e+00 | -3.39229266e+00 1.84113093e+00 6.58471330e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = -44.003435941 2^p V(r_1,...,r_N) = -44.003435941 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 -4.62790628e+00 1.29409185e+01 3.56149971e+00 | -4.62790628e+00 1.29409185e+01 3.56149971e+00 1 6.04629611e+00 -1.00116440e+01 -3.99059077e+00 | 6.04629611e+00 -1.00116440e+01 -3.99059077e+00 2 3.49773952e+00 5.42382728e+00 3.24667592e+00 | 3.49773952e+00 5.42382728e+00 3.24667592e+00 3 -4.91612935e+00 -8.35310178e+00 -2.81758487e+00 | -4.91612935e+00 -8.35310178e+00 -2.81758487e+00 4 -4.62790628e+00 1.29409185e+01 3.56149971e+00 | -4.62790628e+00 1.29409185e+01 3.56149971e+00 5 6.04629611e+00 -1.00116440e+01 -3.99059077e+00 | 6.04629611e+00 -1.00116440e+01 -3.99059077e+00 6 3.49773952e+00 5.42382728e+00 3.24667592e+00 | 3.49773952e+00 5.42382728e+00 3.24667592e+00 7 -4.91612935e+00 -8.35310178e+00 -2.81758487e+00 | -4.91612935e+00 -8.35310178e+00 -2.81758487e+00 8 -4.62790628e+00 1.29409185e+01 3.56149971e+00 | -4.62790628e+00 1.29409185e+01 3.56149971e+00 9 6.04629611e+00 -1.00116440e+01 -3.99059077e+00 | 6.04629611e+00 -1.00116440e+01 -3.99059077e+00 10 3.49773952e+00 5.42382728e+00 3.24667592e+00 | 3.49773952e+00 5.42382728e+00 3.24667592e+00 11 -4.91612935e+00 -8.35310178e+00 -2.81758487e+00 | -4.91612935e+00 -8.35310178e+00 -2.81758487e+00 12 -4.62790628e+00 1.29409185e+01 3.56149971e+00 | -4.62790628e+00 1.29409185e+01 3.56149971e+00 13 6.04629611e+00 -1.00116440e+01 -3.99059077e+00 | 6.04629611e+00 -1.00116440e+01 -3.99059077e+00 14 3.49773952e+00 5.42382728e+00 3.24667592e+00 | 3.49773952e+00 5.42382728e+00 3.24667592e+00 15 -4.91612935e+00 -8.35310178e+00 -2.81758487e+00 | -4.91612935e+00 -8.35310178e+00 -2.81758487e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = -14.0056604519 2^p V(r_1,...,r_N) = -14.0056604519 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 -1.00384869e+01 8.31795478e+00 -2.90203058e+00 | -1.00384869e+01 8.31795478e+00 -2.90203058e+00 1 1.33635053e+01 -1.17091026e+01 -9.65270020e+00 | 1.33635053e+01 -1.17091026e+01 -9.65270020e+00 2 5.37754679e+00 3.41214399e+00 6.64118373e+00 | 5.37754679e+00 3.41214399e+00 6.64118373e+00 3 -8.70256516e+00 -2.09961361e-02 5.91354704e+00 | -8.70256516e+00 -2.09961361e-02 5.91354704e+00 4 -1.00384869e+01 8.31795478e+00 -2.90203058e+00 | -1.00384869e+01 8.31795478e+00 -2.90203058e+00 5 1.33635053e+01 -1.17091026e+01 -9.65270020e+00 | 1.33635053e+01 -1.17091026e+01 -9.65270020e+00 6 5.37754679e+00 3.41214399e+00 6.64118373e+00 | 5.37754679e+00 3.41214399e+00 6.64118373e+00 7 -8.70256516e+00 -2.09961361e-02 5.91354704e+00 | -8.70256516e+00 -2.09961361e-02 5.91354704e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -19.0622316857 2^p V(r_1,...,r_N) = -19.0622316857 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 -3.22047402e+00 -2.26712045e+00 -5.54791980e+00 | -3.22047402e+00 -2.26712045e+00 -5.54791980e+00 1 2.88916303e+00 3.58757385e+00 -5.45080661e+00 | 2.88916303e+00 3.58757385e+00 -5.45080661e+00 2 2.22151981e+00 -3.83501398e+00 6.00625032e+00 | 2.22151981e+00 -3.83501398e+00 6.00625032e+00 3 -1.89020882e+00 2.51456058e+00 4.99247610e+00 | -1.89020882e+00 2.51456058e+00 4.99247610e+00 4 -3.22047402e+00 -2.26712045e+00 -5.54791980e+00 | -3.22047402e+00 -2.26712045e+00 -5.54791980e+00 5 2.88916303e+00 3.58757385e+00 -5.45080661e+00 | 2.88916303e+00 3.58757385e+00 -5.45080661e+00 6 2.22151981e+00 -3.83501398e+00 6.00625032e+00 | 2.22151981e+00 -3.83501398e+00 6.00625032e+00 7 -1.89020882e+00 2.51456058e+00 4.99247610e+00 | -1.89020882e+00 2.51456058e+00 4.99247610e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTT (Configuration in file "config-AlNi-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)) = 3967.37671023 2^p V(r_1,...,r_N) = 3967.37671023 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 -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 | -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 1 5.31110158e+02 2.38133488e+02 -7.01579470e+02 | 5.31110158e+02 2.38133488e+02 -7.01579470e+02 2 3.05407560e+02 -1.90417195e+02 2.74024513e+02 | 3.05407560e+02 -1.90417195e+02 2.74024513e+02 3 -6.20574411e+02 3.15928911e+02 6.34502702e+02 | -6.20574411e+02 3.15928911e+02 6.34502702e+02 4 -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 | -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 5 5.31110158e+02 2.38133488e+02 -7.01579470e+02 | 5.31110158e+02 2.38133488e+02 -7.01579470e+02 6 3.05407560e+02 -1.90417195e+02 2.74024513e+02 | 3.05407560e+02 -1.90417195e+02 2.74024513e+02 7 -6.20574411e+02 3.15928911e+02 6.34502702e+02 | -6.20574411e+02 3.15928911e+02 6.34502702e+02 8 -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 | -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 9 5.31110158e+02 2.38133488e+02 -7.01579470e+02 | 5.31110158e+02 2.38133488e+02 -7.01579470e+02 10 3.05407560e+02 -1.90417195e+02 2.74024513e+02 | 3.05407560e+02 -1.90417195e+02 2.74024513e+02 11 -6.20574411e+02 3.15928911e+02 6.34502702e+02 | -6.20574411e+02 3.15928911e+02 6.34502702e+02 12 -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 | -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 13 5.31110158e+02 2.38133488e+02 -7.01579470e+02 | 5.31110158e+02 2.38133488e+02 -7.01579470e+02 14 3.05407560e+02 -1.90417195e+02 2.74024513e+02 | 3.05407560e+02 -1.90417195e+02 2.74024513e+02 15 -6.20574411e+02 3.15928911e+02 6.34502702e+02 | -6.20574411e+02 3.15928911e+02 6.34502702e+02 16 -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 | -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 17 5.31110158e+02 2.38133488e+02 -7.01579470e+02 | 5.31110158e+02 2.38133488e+02 -7.01579470e+02 18 3.05407560e+02 -1.90417195e+02 2.74024513e+02 | 3.05407560e+02 -1.90417195e+02 2.74024513e+02 19 -6.20574411e+02 3.15928911e+02 6.34502702e+02 | -6.20574411e+02 3.15928911e+02 6.34502702e+02 20 -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 | -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 21 5.31110158e+02 2.38133488e+02 -7.01579470e+02 | 5.31110158e+02 2.38133488e+02 -7.01579470e+02 22 3.05407560e+02 -1.90417195e+02 2.74024513e+02 | 3.05407560e+02 -1.90417195e+02 2.74024513e+02 23 -6.20574411e+02 3.15928911e+02 6.34502702e+02 | -6.20574411e+02 3.15928911e+02 6.34502702e+02 24 -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 | -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 25 5.31110158e+02 2.38133488e+02 -7.01579470e+02 | 5.31110158e+02 2.38133488e+02 -7.01579470e+02 26 3.05407560e+02 -1.90417195e+02 2.74024513e+02 | 3.05407560e+02 -1.90417195e+02 2.74024513e+02 27 -6.20574411e+02 3.15928911e+02 6.34502702e+02 | -6.20574411e+02 3.15928911e+02 6.34502702e+02 28 -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 | -2.15943307e+02 -3.63645205e+02 -2.06947745e+02 29 5.31110158e+02 2.38133488e+02 -7.01579470e+02 | 5.31110158e+02 2.38133488e+02 -7.01579470e+02 30 3.05407560e+02 -1.90417195e+02 2.74024513e+02 | 3.05407560e+02 -1.90417195e+02 2.74024513e+02 31 -6.20574411e+02 3.15928911e+02 6.34502702e+02 | -6.20574411e+02 3.15928911e+02 6.34502702e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTF (Configuration in file "config-AlNi-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)) = 72.0578699748 2^p V(r_1,...,r_N) = 72.0578699748 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 -2.70089410e+01 5.46608584e+00 -6.95074894e+01 | -2.70089410e+01 5.46608584e+00 -6.95074894e+01 1 4.44701021e+00 4.75025659e+00 -1.95743875e+01 | 4.44701021e+00 4.75025659e+00 -1.95743875e+01 2 1.70776589e+01 8.62876998e+00 6.79829334e+01 | 1.70776589e+01 8.62876998e+00 6.79829334e+01 3 5.48427192e+00 -1.88451124e+01 2.10989435e+01 | 5.48427192e+00 -1.88451124e+01 2.10989435e+01 4 -2.70089410e+01 5.46608584e+00 -6.95074894e+01 | -2.70089410e+01 5.46608584e+00 -6.95074894e+01 5 4.44701021e+00 4.75025659e+00 -1.95743875e+01 | 4.44701021e+00 4.75025659e+00 -1.95743875e+01 6 1.70776589e+01 8.62876998e+00 6.79829334e+01 | 1.70776589e+01 8.62876998e+00 6.79829334e+01 7 5.48427192e+00 -1.88451124e+01 2.10989435e+01 | 5.48427192e+00 -1.88451124e+01 2.10989435e+01 8 -2.70089410e+01 5.46608584e+00 -6.95074894e+01 | -2.70089410e+01 5.46608584e+00 -6.95074894e+01 9 4.44701021e+00 4.75025659e+00 -1.95743875e+01 | 4.44701021e+00 4.75025659e+00 -1.95743875e+01 10 1.70776589e+01 8.62876998e+00 6.79829334e+01 | 1.70776589e+01 8.62876998e+00 6.79829334e+01 11 5.48427192e+00 -1.88451124e+01 2.10989435e+01 | 5.48427192e+00 -1.88451124e+01 2.10989435e+01 12 -2.70089410e+01 5.46608584e+00 -6.95074894e+01 | -2.70089410e+01 5.46608584e+00 -6.95074894e+01 13 4.44701021e+00 4.75025659e+00 -1.95743875e+01 | 4.44701021e+00 4.75025659e+00 -1.95743875e+01 14 1.70776589e+01 8.62876998e+00 6.79829334e+01 | 1.70776589e+01 8.62876998e+00 6.79829334e+01 15 5.48427192e+00 -1.88451124e+01 2.10989435e+01 | 5.48427192e+00 -1.88451124e+01 2.10989435e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFT (Configuration in file "config-AlNi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.1636385199 2^p V(r_1,...,r_N) = 19.1636385199 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 -9.50164202e+00 -6.33728506e+00 1.04924328e+01 | -9.50164202e+00 -6.33728506e+00 1.04924328e+01 1 -2.67799919e+01 -4.49736946e-01 -2.08454802e+01 | -2.67799919e+01 -4.49736946e-01 -2.08454802e+01 2 6.39063436e+00 -8.66878071e+00 -9.41128587e+00 | 6.39063436e+00 -8.66878071e+00 -9.41128587e+00 3 2.98909995e+01 1.54558027e+01 1.97643333e+01 | 2.98909995e+01 1.54558027e+01 1.97643333e+01 4 -9.50164202e+00 -6.33728506e+00 1.04924328e+01 | -9.50164202e+00 -6.33728506e+00 1.04924328e+01 5 -2.67799919e+01 -4.49736946e-01 -2.08454802e+01 | -2.67799919e+01 -4.49736946e-01 -2.08454802e+01 6 6.39063436e+00 -8.66878071e+00 -9.41128587e+00 | 6.39063436e+00 -8.66878071e+00 -9.41128587e+00 7 2.98909995e+01 1.54558027e+01 1.97643333e+01 | 2.98909995e+01 1.54558027e+01 1.97643333e+01 8 -9.50164202e+00 -6.33728506e+00 1.04924328e+01 | -9.50164202e+00 -6.33728506e+00 1.04924328e+01 9 -2.67799919e+01 -4.49736946e-01 -2.08454802e+01 | -2.67799919e+01 -4.49736946e-01 -2.08454802e+01 10 6.39063436e+00 -8.66878071e+00 -9.41128587e+00 | 6.39063436e+00 -8.66878071e+00 -9.41128587e+00 11 2.98909995e+01 1.54558027e+01 1.97643333e+01 | 2.98909995e+01 1.54558027e+01 1.97643333e+01 12 -9.50164202e+00 -6.33728506e+00 1.04924328e+01 | -9.50164202e+00 -6.33728506e+00 1.04924328e+01 13 -2.67799919e+01 -4.49736946e-01 -2.08454802e+01 | -2.67799919e+01 -4.49736946e-01 -2.08454802e+01 14 6.39063436e+00 -8.66878071e+00 -9.41128587e+00 | 6.39063436e+00 -8.66878071e+00 -9.41128587e+00 15 2.98909995e+01 1.54558027e+01 1.97643333e+01 | 2.98909995e+01 1.54558027e+01 1.97643333e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFF (Configuration in file "config-AlNi-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)) = 23.6036915817 2^p V(r_1,...,r_N) = 23.6036915817 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 -9.15594379e+00 -7.94742950e+00 -1.40704868e+01 | -9.15594379e+00 -7.94742950e+00 -1.40704868e+01 1 5.86666087e+00 6.93206584e+00 -6.95312387e+00 | 5.86666087e+00 6.93206584e+00 -6.95312387e+00 2 1.39947611e+01 -5.36505563e+01 9.02100705e+00 | 1.39947611e+01 -5.36505563e+01 9.02100705e+00 3 -1.07054782e+01 5.46659200e+01 1.20026036e+01 | -1.07054782e+01 5.46659200e+01 1.20026036e+01 4 -9.15594379e+00 -7.94742950e+00 -1.40704868e+01 | -9.15594379e+00 -7.94742950e+00 -1.40704868e+01 5 5.86666087e+00 6.93206584e+00 -6.95312387e+00 | 5.86666087e+00 6.93206584e+00 -6.95312387e+00 6 1.39947611e+01 -5.36505563e+01 9.02100705e+00 | 1.39947611e+01 -5.36505563e+01 9.02100705e+00 7 -1.07054782e+01 5.46659200e+01 1.20026036e+01 | -1.07054782e+01 5.46659200e+01 1.20026036e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTT (Configuration in file "config-AlNi-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)) = 73.188391007 2^p V(r_1,...,r_N) = 73.188391007 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 -2.00868374e+01 -5.31097683e+01 4.18997562e+01 | -2.00868374e+01 -5.31097683e+01 4.18997562e+01 1 1.29987284e+01 9.65443286e+00 -8.43060500e+00 | 1.29987284e+01 9.65443286e+00 -8.43060500e+00 2 2.92587869e+01 -2.35610607e+01 1.61725028e-01 | 2.92587869e+01 -2.35610607e+01 1.61725028e-01 3 -2.21706779e+01 6.70163962e+01 -3.36308763e+01 | -2.21706779e+01 6.70163962e+01 -3.36308763e+01 4 -2.00868374e+01 -5.31097683e+01 4.18997562e+01 | -2.00868374e+01 -5.31097683e+01 4.18997562e+01 5 1.29987284e+01 9.65443286e+00 -8.43060500e+00 | 1.29987284e+01 9.65443286e+00 -8.43060500e+00 6 2.92587869e+01 -2.35610607e+01 1.61725028e-01 | 2.92587869e+01 -2.35610607e+01 1.61725028e-01 7 -2.21706779e+01 6.70163962e+01 -3.36308763e+01 | -2.21706779e+01 6.70163962e+01 -3.36308763e+01 8 -2.00868374e+01 -5.31097683e+01 4.18997562e+01 | -2.00868374e+01 -5.31097683e+01 4.18997562e+01 9 1.29987284e+01 9.65443286e+00 -8.43060500e+00 | 1.29987284e+01 9.65443286e+00 -8.43060500e+00 10 2.92587869e+01 -2.35610607e+01 1.61725028e-01 | 2.92587869e+01 -2.35610607e+01 1.61725028e-01 11 -2.21706779e+01 6.70163962e+01 -3.36308763e+01 | -2.21706779e+01 6.70163962e+01 -3.36308763e+01 12 -2.00868374e+01 -5.31097683e+01 4.18997562e+01 | -2.00868374e+01 -5.31097683e+01 4.18997562e+01 13 1.29987284e+01 9.65443286e+00 -8.43060500e+00 | 1.29987284e+01 9.65443286e+00 -8.43060500e+00 14 2.92587869e+01 -2.35610607e+01 1.61725028e-01 | 2.92587869e+01 -2.35610607e+01 1.61725028e-01 15 -2.21706779e+01 6.70163962e+01 -3.36308763e+01 | -2.21706779e+01 6.70163962e+01 -3.36308763e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTF (Configuration in file "config-AlNi-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)) = 19.0129539643 2^p V(r_1,...,r_N) = 19.0129539643 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 -1.59625676e+01 -1.34007897e+01 -1.41229385e+01 | -1.59625676e+01 -1.34007897e+01 -1.41229385e+01 1 5.68000807e+00 -1.89325095e+01 -4.83497733e+01 | 5.68000807e+00 -1.89325095e+01 -4.83497733e+01 2 1.58429705e+01 2.37638876e+01 5.14915527e+01 | 1.58429705e+01 2.37638876e+01 5.14915527e+01 3 -5.56041092e+00 8.56941160e+00 1.09811591e+01 | -5.56041092e+00 8.56941160e+00 1.09811591e+01 4 -1.59625676e+01 -1.34007897e+01 -1.41229385e+01 | -1.59625676e+01 -1.34007897e+01 -1.41229385e+01 5 5.68000807e+00 -1.89325095e+01 -4.83497733e+01 | 5.68000807e+00 -1.89325095e+01 -4.83497733e+01 6 1.58429705e+01 2.37638876e+01 5.14915527e+01 | 1.58429705e+01 2.37638876e+01 5.14915527e+01 7 -5.56041092e+00 8.56941160e+00 1.09811591e+01 | -5.56041092e+00 8.56941160e+00 1.09811591e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FFT (Configuration in file "config-AlNi-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)) = -9.75882303406 2^p V(r_1,...,r_N) = -9.75882303406 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 -8.68993037e+00 -1.55075527e+01 -8.82320378e+00 | -8.68993037e+00 -1.55075527e+01 -8.82320378e+00 1 1.41299479e+01 9.64034148e+00 -7.17284802e+00 | 1.41299479e+01 9.64034148e+00 -7.17284802e+00 2 3.67300460e+00 -7.59689188e+00 3.53300458e+00 | 3.67300460e+00 -7.59689188e+00 3.53300458e+00 3 -9.11302212e+00 1.34641031e+01 1.24630472e+01 | -9.11302212e+00 1.34641031e+01 1.24630472e+01 4 -8.68993037e+00 -1.55075527e+01 -8.82320378e+00 | -8.68993037e+00 -1.55075527e+01 -8.82320378e+00 5 1.41299479e+01 9.64034148e+00 -7.17284802e+00 | 1.41299479e+01 9.64034148e+00 -7.17284802e+00 6 3.67300460e+00 -7.59689188e+00 3.53300458e+00 | 3.67300460e+00 -7.59689188e+00 3.53300458e+00 7 -9.11302212e+00 1.34641031e+01 1.24630472e+01 | -9.11302212e+00 1.34641031e+01 1.24630472e+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.