!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 Supported species : Cr Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 82.08841825466023 2^p V(r_1,...,r_N) = 82.08841825464813 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 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 | 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 1 -3.16575981e+01 1.59048030e+01 -1.19759723e+01 | -3.16575981e+01 1.59048030e+01 -1.19759723e+01 2 -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 | -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 3 1.57710680e+01 4.06003233e+00 1.70237166e+01 | 1.57710680e+01 4.06003233e+00 1.70237166e+01 4 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 | 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 5 -3.16575981e+01 1.59048030e+01 -1.19759723e+01 | -3.16575981e+01 1.59048030e+01 -1.19759723e+01 6 -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 | -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 7 1.57710680e+01 4.06003233e+00 1.70237166e+01 | 1.57710680e+01 4.06003233e+00 1.70237166e+01 8 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 | 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 9 -3.16575981e+01 1.59048030e+01 -1.19759723e+01 | -3.16575981e+01 1.59048030e+01 -1.19759723e+01 10 -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 | -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 11 1.57710680e+01 4.06003233e+00 1.70237166e+01 | 1.57710680e+01 4.06003233e+00 1.70237166e+01 12 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 | 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 13 -3.16575981e+01 1.59048030e+01 -1.19759723e+01 | -3.16575981e+01 1.59048030e+01 -1.19759723e+01 14 -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 | -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 15 1.57710680e+01 4.06003233e+00 1.70237166e+01 | 1.57710680e+01 4.06003233e+00 1.70237166e+01 16 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 | 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 17 -3.16575981e+01 1.59048030e+01 -1.19759723e+01 | -3.16575981e+01 1.59048030e+01 -1.19759723e+01 18 -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 | -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 19 1.57710680e+01 4.06003233e+00 1.70237166e+01 | 1.57710680e+01 4.06003233e+00 1.70237166e+01 20 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 | 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 21 -3.16575981e+01 1.59048030e+01 -1.19759723e+01 | -3.16575981e+01 1.59048030e+01 -1.19759723e+01 22 -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 | -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 23 1.57710680e+01 4.06003233e+00 1.70237166e+01 | 1.57710680e+01 4.06003233e+00 1.70237166e+01 24 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 | 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 25 -3.16575981e+01 1.59048030e+01 -1.19759723e+01 | -3.16575981e+01 1.59048030e+01 -1.19759723e+01 26 -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 | -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 27 1.57710680e+01 4.06003233e+00 1.70237166e+01 | 1.57710680e+01 4.06003233e+00 1.70237166e+01 28 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 | 1.73530708e+01 -1.89960738e+01 -1.59717037e+00 29 -3.16575981e+01 1.59048030e+01 -1.19759723e+01 | -3.16575981e+01 1.59048030e+01 -1.19759723e+01 30 -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 | -1.46654070e+00 -9.68761620e-01 -3.45057394e+00 31 1.57710680e+01 4.06003233e+00 1.70237166e+01 | 1.57710680e+01 4.06003233e+00 1.70237166e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 57.73784217726553 2^p V(r_1,...,r_N) = 57.73784217726392 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 3.08969101e+01 3.88676853e+01 -2.50233300e+01 | 3.08969101e+01 3.88676853e+01 -2.50233300e+01 1 -3.87025797e+01 -2.72045409e+01 -2.43240609e+01 | -3.87025797e+01 -2.72045409e+01 -2.43240609e+01 2 -1.55453594e+01 -9.58621238e+00 1.85104178e+01 | -1.55453594e+01 -9.58621238e+00 1.85104178e+01 3 2.33510290e+01 -2.07693201e+00 3.08369731e+01 | 2.33510290e+01 -2.07693201e+00 3.08369731e+01 4 3.08969101e+01 3.88676853e+01 -2.50233300e+01 | 3.08969101e+01 3.88676853e+01 -2.50233300e+01 5 -3.87025797e+01 -2.72045409e+01 -2.43240609e+01 | -3.87025797e+01 -2.72045409e+01 -2.43240609e+01 6 -1.55453594e+01 -9.58621238e+00 1.85104178e+01 | -1.55453594e+01 -9.58621238e+00 1.85104178e+01 7 2.33510290e+01 -2.07693201e+00 3.08369731e+01 | 2.33510290e+01 -2.07693201e+00 3.08369731e+01 8 3.08969101e+01 3.88676853e+01 -2.50233300e+01 | 3.08969101e+01 3.88676853e+01 -2.50233300e+01 9 -3.87025797e+01 -2.72045409e+01 -2.43240609e+01 | -3.87025797e+01 -2.72045409e+01 -2.43240609e+01 10 -1.55453594e+01 -9.58621238e+00 1.85104178e+01 | -1.55453594e+01 -9.58621238e+00 1.85104178e+01 11 2.33510290e+01 -2.07693201e+00 3.08369731e+01 | 2.33510290e+01 -2.07693201e+00 3.08369731e+01 12 3.08969101e+01 3.88676853e+01 -2.50233300e+01 | 3.08969101e+01 3.88676853e+01 -2.50233300e+01 13 -3.87025797e+01 -2.72045409e+01 -2.43240609e+01 | -3.87025797e+01 -2.72045409e+01 -2.43240609e+01 14 -1.55453594e+01 -9.58621238e+00 1.85104178e+01 | -1.55453594e+01 -9.58621238e+00 1.85104178e+01 15 2.33510290e+01 -2.07693201e+00 3.08369731e+01 | 2.33510290e+01 -2.07693201e+00 3.08369731e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38.29506413794084 2^p V(r_1,...,r_N) = 38.295064137935924 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 1.14757636e+01 -2.26277152e+01 -1.40677208e+01 | 1.14757636e+01 -2.26277152e+01 -1.40677208e+01 1 -1.61413899e+01 1.82678515e+01 -3.20799527e+00 | -1.61413899e+01 1.82678515e+01 -3.20799527e+00 2 -1.98473663e+01 -2.62631919e+01 6.21558455e+00 | -1.98473663e+01 -2.62631919e+01 6.21558455e+00 3 2.45129926e+01 3.06230556e+01 1.10601315e+01 | 2.45129926e+01 3.06230556e+01 1.10601315e+01 4 1.14757636e+01 -2.26277152e+01 -1.40677208e+01 | 1.14757636e+01 -2.26277152e+01 -1.40677208e+01 5 -1.61413899e+01 1.82678515e+01 -3.20799527e+00 | -1.61413899e+01 1.82678515e+01 -3.20799527e+00 6 -1.98473663e+01 -2.62631919e+01 6.21558455e+00 | -1.98473663e+01 -2.62631919e+01 6.21558455e+00 7 2.45129926e+01 3.06230556e+01 1.10601315e+01 | 2.45129926e+01 3.06230556e+01 1.10601315e+01 8 1.14757636e+01 -2.26277152e+01 -1.40677208e+01 | 1.14757636e+01 -2.26277152e+01 -1.40677208e+01 9 -1.61413899e+01 1.82678515e+01 -3.20799527e+00 | -1.61413899e+01 1.82678515e+01 -3.20799527e+00 10 -1.98473663e+01 -2.62631919e+01 6.21558455e+00 | -1.98473663e+01 -2.62631919e+01 6.21558455e+00 11 2.45129926e+01 3.06230556e+01 1.10601315e+01 | 2.45129926e+01 3.06230556e+01 1.10601315e+01 12 1.14757636e+01 -2.26277152e+01 -1.40677208e+01 | 1.14757636e+01 -2.26277152e+01 -1.40677208e+01 13 -1.61413899e+01 1.82678515e+01 -3.20799527e+00 | -1.61413899e+01 1.82678515e+01 -3.20799527e+00 14 -1.98473663e+01 -2.62631919e+01 6.21558455e+00 | -1.98473663e+01 -2.62631919e+01 6.21558455e+00 15 2.45129926e+01 3.06230556e+01 1.10601315e+01 | 2.45129926e+01 3.06230556e+01 1.10601315e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.754952057415002 2^p V(r_1,...,r_N) = 13.7549520574134 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 1.16227917e+01 -2.29527473e+01 -1.47689371e+01 | 1.16227917e+01 -2.29527473e+01 -1.47689371e+01 1 -1.53946262e+01 1.92204199e+01 -1.26687194e+01 | -1.53946262e+01 1.92204199e+01 -1.26687194e+01 2 -1.30437495e+01 -1.68972914e+01 1.34102238e+01 | -1.30437495e+01 -1.68972914e+01 1.34102238e+01 3 1.68155839e+01 2.06296188e+01 1.40274327e+01 | 1.68155839e+01 2.06296188e+01 1.40274327e+01 4 1.16227917e+01 -2.29527473e+01 -1.47689371e+01 | 1.16227917e+01 -2.29527473e+01 -1.47689371e+01 5 -1.53946262e+01 1.92204199e+01 -1.26687194e+01 | -1.53946262e+01 1.92204199e+01 -1.26687194e+01 6 -1.30437495e+01 -1.68972914e+01 1.34102238e+01 | -1.30437495e+01 -1.68972914e+01 1.34102238e+01 7 1.68155839e+01 2.06296188e+01 1.40274327e+01 | 1.68155839e+01 2.06296188e+01 1.40274327e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 39.44394646808997 2^p V(r_1,...,r_N) = 39.44394646808675 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 -1.59694904e+01 -7.61463099e-01 -4.45755282e+00 | -1.59694904e+01 -7.61463099e-01 -4.45755282e+00 1 1.48290886e+01 -2.31779210e+01 1.85628312e+01 | 1.48290886e+01 -2.31779210e+01 1.85628312e+01 2 1.98339386e+01 2.55285314e+01 -2.50212519e+01 | 1.98339386e+01 2.55285314e+01 -2.50212519e+01 3 -1.86935368e+01 -1.58914723e+00 1.09159736e+01 | -1.86935368e+01 -1.58914723e+00 1.09159736e+01 4 -1.59694904e+01 -7.61463099e-01 -4.45755282e+00 | -1.59694904e+01 -7.61463099e-01 -4.45755282e+00 5 1.48290886e+01 -2.31779210e+01 1.85628312e+01 | 1.48290886e+01 -2.31779210e+01 1.85628312e+01 6 1.98339386e+01 2.55285314e+01 -2.50212519e+01 | 1.98339386e+01 2.55285314e+01 -2.50212519e+01 7 -1.86935368e+01 -1.58914723e+00 1.09159736e+01 | -1.86935368e+01 -1.58914723e+00 1.09159736e+01 8 -1.59694904e+01 -7.61463099e-01 -4.45755282e+00 | -1.59694904e+01 -7.61463099e-01 -4.45755282e+00 9 1.48290886e+01 -2.31779210e+01 1.85628312e+01 | 1.48290886e+01 -2.31779210e+01 1.85628312e+01 10 1.98339386e+01 2.55285314e+01 -2.50212519e+01 | 1.98339386e+01 2.55285314e+01 -2.50212519e+01 11 -1.86935368e+01 -1.58914723e+00 1.09159736e+01 | -1.86935368e+01 -1.58914723e+00 1.09159736e+01 12 -1.59694904e+01 -7.61463099e-01 -4.45755282e+00 | -1.59694904e+01 -7.61463099e-01 -4.45755282e+00 13 1.48290886e+01 -2.31779210e+01 1.85628312e+01 | 1.48290886e+01 -2.31779210e+01 1.85628312e+01 14 1.98339386e+01 2.55285314e+01 -2.50212519e+01 | 1.98339386e+01 2.55285314e+01 -2.50212519e+01 15 -1.86935368e+01 -1.58914723e+00 1.09159736e+01 | -1.86935368e+01 -1.58914723e+00 1.09159736e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 20.65439247109939 2^p V(r_1,...,r_N) = 20.654392471100977 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 -2.99626541e+01 -2.22492892e+00 -2.43634096e+01 | -2.99626541e+01 -2.22492892e+00 -2.43634096e+01 1 1.53710555e+01 7.69710852e+00 -1.68987616e+01 | 1.53710555e+01 7.69710852e+00 -1.68987616e+01 2 3.13604144e+01 2.30663239e+00 2.73582333e+01 | 3.13604144e+01 2.30663239e+00 2.73582333e+01 3 -1.67688157e+01 -7.77881198e+00 1.39039380e+01 | -1.67688157e+01 -7.77881198e+00 1.39039380e+01 4 -2.99626541e+01 -2.22492892e+00 -2.43634096e+01 | -2.99626541e+01 -2.22492892e+00 -2.43634096e+01 5 1.53710555e+01 7.69710852e+00 -1.68987616e+01 | 1.53710555e+01 7.69710852e+00 -1.68987616e+01 6 3.13604144e+01 2.30663239e+00 2.73582333e+01 | 3.13604144e+01 2.30663239e+00 2.73582333e+01 7 -1.67688157e+01 -7.77881198e+00 1.39039380e+01 | -1.67688157e+01 -7.77881198e+00 1.39039380e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 46.04922284813601 2^p V(r_1,...,r_N) = 46.04922284813441 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 -3.48318546e+01 -2.19816056e+01 2.79339558e+01 | -3.48318546e+01 -2.19816056e+01 2.79339558e+01 1 2.76753557e+01 2.17677550e+01 -1.82325352e+01 | 2.76753557e+01 2.17677550e+01 -1.82325352e+01 2 5.31405084e+01 -3.34296017e+01 -1.44042751e+01 | 5.31405084e+01 -3.34296017e+01 -1.44042751e+01 3 -4.59840094e+01 3.36434524e+01 4.70285460e+00 | -4.59840094e+01 3.36434524e+01 4.70285460e+00 4 -3.48318546e+01 -2.19816056e+01 2.79339558e+01 | -3.48318546e+01 -2.19816056e+01 2.79339558e+01 5 2.76753557e+01 2.17677550e+01 -1.82325352e+01 | 2.76753557e+01 2.17677550e+01 -1.82325352e+01 6 5.31405084e+01 -3.34296017e+01 -1.44042751e+01 | 5.31405084e+01 -3.34296017e+01 -1.44042751e+01 7 -4.59840094e+01 3.36434524e+01 4.70285460e+00 | -4.59840094e+01 3.36434524e+01 4.70285460e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3040.963374767545 2^p V(r_1,...,r_N) = 3040.963374767617 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 -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 | -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 1 -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 | -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 2 6.52253952e+00 3.36768931e+01 1.38521575e+02 | 6.52253952e+00 3.36768931e+01 1.38521575e+02 3 5.24183385e+01 5.25669204e+01 1.67861555e+01 | 5.24183385e+01 5.25669204e+01 1.67861555e+01 4 -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 | -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 5 -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 | -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 6 6.52253952e+00 3.36768931e+01 1.38521575e+02 | 6.52253952e+00 3.36768931e+01 1.38521575e+02 7 5.24183385e+01 5.25669204e+01 1.67861555e+01 | 5.24183385e+01 5.25669204e+01 1.67861555e+01 8 -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 | -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 9 -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 | -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 10 6.52253952e+00 3.36768931e+01 1.38521575e+02 | 6.52253952e+00 3.36768931e+01 1.38521575e+02 11 5.24183385e+01 5.25669204e+01 1.67861555e+01 | 5.24183385e+01 5.25669204e+01 1.67861555e+01 12 -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 | -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 13 -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 | -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 14 6.52253952e+00 3.36768931e+01 1.38521575e+02 | 6.52253952e+00 3.36768931e+01 1.38521575e+02 15 5.24183385e+01 5.25669204e+01 1.67861555e+01 | 5.24183385e+01 5.25669204e+01 1.67861555e+01 16 -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 | -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 17 -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 | -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 18 6.52253952e+00 3.36768931e+01 1.38521575e+02 | 6.52253952e+00 3.36768931e+01 1.38521575e+02 19 5.24183385e+01 5.25669204e+01 1.67861555e+01 | 5.24183385e+01 5.25669204e+01 1.67861555e+01 20 -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 | -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 21 -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 | -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 22 6.52253952e+00 3.36768931e+01 1.38521575e+02 | 6.52253952e+00 3.36768931e+01 1.38521575e+02 23 5.24183385e+01 5.25669204e+01 1.67861555e+01 | 5.24183385e+01 5.25669204e+01 1.67861555e+01 24 -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 | -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 25 -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 | -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 26 6.52253952e+00 3.36768931e+01 1.38521575e+02 | 6.52253952e+00 3.36768931e+01 1.38521575e+02 27 5.24183385e+01 5.25669204e+01 1.67861555e+01 | 5.24183385e+01 5.25669204e+01 1.67861555e+01 28 -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 | -5.02697437e+01 -1.74394598e+01 -7.05381378e+01 29 -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 | -8.67113437e+00 -6.88043537e+01 -8.47695926e+01 30 6.52253952e+00 3.36768931e+01 1.38521575e+02 | 6.52253952e+00 3.36768931e+01 1.38521575e+02 31 5.24183385e+01 5.25669204e+01 1.67861555e+01 | 5.24183385e+01 5.25669204e+01 1.67861555e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.321788601945883 2^p V(r_1,...,r_N) = 27.32178860194598 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 -1.64923084e+01 -2.26258192e+01 -2.99398117e+01 | -1.64923084e+01 -2.26258192e+01 -2.99398117e+01 1 7.06118745e-01 2.12582751e+01 -2.51815818e+01 | 7.06118745e-01 2.12582751e+01 -2.51815818e+01 2 1.53771468e+01 -2.33121468e+01 3.01329655e+01 | 1.53771468e+01 -2.33121468e+01 3.01329655e+01 3 4.09042844e-01 2.46796909e+01 2.49884280e+01 | 4.09042844e-01 2.46796909e+01 2.49884280e+01 4 -1.64923084e+01 -2.26258192e+01 -2.99398117e+01 | -1.64923084e+01 -2.26258192e+01 -2.99398117e+01 5 7.06118745e-01 2.12582751e+01 -2.51815818e+01 | 7.06118745e-01 2.12582751e+01 -2.51815818e+01 6 1.53771468e+01 -2.33121468e+01 3.01329655e+01 | 1.53771468e+01 -2.33121468e+01 3.01329655e+01 7 4.09042844e-01 2.46796909e+01 2.49884280e+01 | 4.09042844e-01 2.46796909e+01 2.49884280e+01 8 -1.64923084e+01 -2.26258192e+01 -2.99398117e+01 | -1.64923084e+01 -2.26258192e+01 -2.99398117e+01 9 7.06118745e-01 2.12582751e+01 -2.51815818e+01 | 7.06118745e-01 2.12582751e+01 -2.51815818e+01 10 1.53771468e+01 -2.33121468e+01 3.01329655e+01 | 1.53771468e+01 -2.33121468e+01 3.01329655e+01 11 4.09042844e-01 2.46796909e+01 2.49884280e+01 | 4.09042844e-01 2.46796909e+01 2.49884280e+01 12 -1.64923084e+01 -2.26258192e+01 -2.99398117e+01 | -1.64923084e+01 -2.26258192e+01 -2.99398117e+01 13 7.06118745e-01 2.12582751e+01 -2.51815818e+01 | 7.06118745e-01 2.12582751e+01 -2.51815818e+01 14 1.53771468e+01 -2.33121468e+01 3.01329655e+01 | 1.53771468e+01 -2.33121468e+01 3.01329655e+01 15 4.09042844e-01 2.46796909e+01 2.49884280e+01 | 4.09042844e-01 2.46796909e+01 2.49884280e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 157.6819319386497 2^p V(r_1,...,r_N) = 157.68193193864647 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 3.14799406e+01 -7.56697841e+01 -7.92701839e+01 | 3.14799406e+01 -7.56697841e+01 -7.92701839e+01 1 -1.42377133e+01 2.63642429e+01 -4.87256908e+00 | -1.42377133e+01 2.63642429e+01 -4.87256908e+00 2 -7.41746406e+01 -6.94527257e+01 2.58166876e+01 | -7.41746406e+01 -6.94527257e+01 2.58166876e+01 3 5.69324133e+01 1.18758267e+02 5.83260654e+01 | 5.69324133e+01 1.18758267e+02 5.83260654e+01 4 3.14799406e+01 -7.56697841e+01 -7.92701839e+01 | 3.14799406e+01 -7.56697841e+01 -7.92701839e+01 5 -1.42377133e+01 2.63642429e+01 -4.87256908e+00 | -1.42377133e+01 2.63642429e+01 -4.87256908e+00 6 -7.41746406e+01 -6.94527257e+01 2.58166876e+01 | -7.41746406e+01 -6.94527257e+01 2.58166876e+01 7 5.69324133e+01 1.18758267e+02 5.83260654e+01 | 5.69324133e+01 1.18758267e+02 5.83260654e+01 8 3.14799406e+01 -7.56697841e+01 -7.92701839e+01 | 3.14799406e+01 -7.56697841e+01 -7.92701839e+01 9 -1.42377133e+01 2.63642429e+01 -4.87256908e+00 | -1.42377133e+01 2.63642429e+01 -4.87256908e+00 10 -7.41746406e+01 -6.94527257e+01 2.58166876e+01 | -7.41746406e+01 -6.94527257e+01 2.58166876e+01 11 5.69324133e+01 1.18758267e+02 5.83260654e+01 | 5.69324133e+01 1.18758267e+02 5.83260654e+01 12 3.14799406e+01 -7.56697841e+01 -7.92701839e+01 | 3.14799406e+01 -7.56697841e+01 -7.92701839e+01 13 -1.42377133e+01 2.63642429e+01 -4.87256908e+00 | -1.42377133e+01 2.63642429e+01 -4.87256908e+00 14 -7.41746406e+01 -6.94527257e+01 2.58166876e+01 | -7.41746406e+01 -6.94527257e+01 2.58166876e+01 15 5.69324133e+01 1.18758267e+02 5.83260654e+01 | 5.69324133e+01 1.18758267e+02 5.83260654e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.206240279878283 2^p V(r_1,...,r_N) = 10.206240279879102 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 1.73363232e+01 -2.51254085e+01 -1.27135788e+01 | 1.73363232e+01 -2.51254085e+01 -1.27135788e+01 1 -1.94799569e+01 2.21888143e+01 -2.48605079e+01 | -1.94799569e+01 2.21888143e+01 -2.48605079e+01 2 -3.79619887e+00 -9.06893059e+00 1.29865392e+01 | -3.79619887e+00 -9.06893059e+00 1.29865392e+01 3 5.93983258e+00 1.20055247e+01 2.45875476e+01 | 5.93983258e+00 1.20055247e+01 2.45875476e+01 4 1.73363232e+01 -2.51254085e+01 -1.27135788e+01 | 1.73363232e+01 -2.51254085e+01 -1.27135788e+01 5 -1.94799569e+01 2.21888143e+01 -2.48605079e+01 | -1.94799569e+01 2.21888143e+01 -2.48605079e+01 6 -3.79619887e+00 -9.06893059e+00 1.29865392e+01 | -3.79619887e+00 -9.06893059e+00 1.29865392e+01 7 5.93983258e+00 1.20055247e+01 2.45875476e+01 | 5.93983258e+00 1.20055247e+01 2.45875476e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62.288408320499066 2^p V(r_1,...,r_N) = 62.28840832050567 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 -2.79088999e+01 -8.91468236e+00 -2.92189430e+00 | -2.79088999e+01 -8.91468236e+00 -2.92189430e+00 1 2.55833642e+01 -2.70490218e+01 -1.08260453e+01 | 2.55833642e+01 -2.70490218e+01 -1.08260453e+01 2 2.88253930e+01 2.35425800e+01 2.86483410e+01 | 2.88253930e+01 2.35425800e+01 2.86483410e+01 3 -2.64998573e+01 1.24211242e+01 -1.49004014e+01 | -2.64998573e+01 1.24211242e+01 -1.49004014e+01 4 -2.79088999e+01 -8.91468236e+00 -2.92189430e+00 | -2.79088999e+01 -8.91468236e+00 -2.92189430e+00 5 2.55833642e+01 -2.70490218e+01 -1.08260453e+01 | 2.55833642e+01 -2.70490218e+01 -1.08260453e+01 6 2.88253930e+01 2.35425800e+01 2.86483410e+01 | 2.88253930e+01 2.35425800e+01 2.86483410e+01 7 -2.64998573e+01 1.24211242e+01 -1.49004014e+01 | -2.64998573e+01 1.24211242e+01 -1.49004014e+01 8 -2.79088999e+01 -8.91468236e+00 -2.92189430e+00 | -2.79088999e+01 -8.91468236e+00 -2.92189430e+00 9 2.55833642e+01 -2.70490218e+01 -1.08260453e+01 | 2.55833642e+01 -2.70490218e+01 -1.08260453e+01 10 2.88253930e+01 2.35425800e+01 2.86483410e+01 | 2.88253930e+01 2.35425800e+01 2.86483410e+01 11 -2.64998573e+01 1.24211242e+01 -1.49004014e+01 | -2.64998573e+01 1.24211242e+01 -1.49004014e+01 12 -2.79088999e+01 -8.91468236e+00 -2.92189430e+00 | -2.79088999e+01 -8.91468236e+00 -2.92189430e+00 13 2.55833642e+01 -2.70490218e+01 -1.08260453e+01 | 2.55833642e+01 -2.70490218e+01 -1.08260453e+01 14 2.88253930e+01 2.35425800e+01 2.86483410e+01 | 2.88253930e+01 2.35425800e+01 2.86483410e+01 15 -2.64998573e+01 1.24211242e+01 -1.49004014e+01 | -2.64998573e+01 1.24211242e+01 -1.49004014e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.221327478444252 2^p V(r_1,...,r_N) = 30.221327478444255 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 -2.19196066e+01 -3.70405590e+01 -2.89017948e+01 | -2.19196066e+01 -3.70405590e+01 -2.89017948e+01 1 4.47274836e+01 1.13362401e+01 -3.64877351e+01 | 4.47274836e+01 1.13362401e+01 -3.64877351e+01 2 1.26019716e+01 1.01843368e+01 1.31705982e+01 | 1.26019716e+01 1.01843368e+01 1.31705982e+01 3 -3.54098486e+01 1.55199821e+01 5.22189318e+01 | -3.54098486e+01 1.55199821e+01 5.22189318e+01 4 -2.19196066e+01 -3.70405590e+01 -2.89017948e+01 | -2.19196066e+01 -3.70405590e+01 -2.89017948e+01 5 4.47274836e+01 1.13362401e+01 -3.64877351e+01 | 4.47274836e+01 1.13362401e+01 -3.64877351e+01 6 1.26019716e+01 1.01843368e+01 1.31705982e+01 | 1.26019716e+01 1.01843368e+01 1.31705982e+01 7 -3.54098486e+01 1.55199821e+01 5.22189318e+01 | -3.54098486e+01 1.55199821e+01 5.22189318e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.472069078404258 2^p V(r_1,...,r_N) = -6.4720690784026225 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 -5.73963194e+00 -1.47250277e+01 -6.32658427e+00 | -5.73963194e+00 -1.47250277e+01 -6.32658427e+00 1 7.97236319e+00 9.57745690e+00 -7.33887717e+00 | 7.97236319e+00 9.57745690e+00 -7.33887717e+00 2 6.11567868e+00 -9.45833114e+00 5.34150464e+00 | 6.11567868e+00 -9.45833114e+00 5.34150464e+00 3 -8.34840993e+00 1.46059020e+01 8.32395680e+00 | -8.34840993e+00 1.46059020e+01 8.32395680e+00 4 -5.73963194e+00 -1.47250277e+01 -6.32658427e+00 | -5.73963194e+00 -1.47250277e+01 -6.32658427e+00 5 7.97236319e+00 9.57745690e+00 -7.33887717e+00 | 7.97236319e+00 9.57745690e+00 -7.33887717e+00 6 6.11567868e+00 -9.45833114e+00 5.34150464e+00 | 6.11567868e+00 -9.45833114e+00 5.34150464e+00 7 -8.34840993e+00 1.46059020e+01 8.32395680e+00 | -8.34840993e+00 1.46059020e+01 8.32395680e+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)) = -8.452762166092626 2^p V(r_1,...,r_N) = -8.452762166084275 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 -1.12828175e+01 1.36379657e+01 3.09909632e+01 | -1.12828175e+01 1.36379657e+01 3.09909632e+01 1 -3.30701782e+00 1.36179563e+00 -4.00092145e+00 | -3.30701782e+00 1.36179563e+00 -4.00092145e+00 2 9.83650380e+00 3.57772678e+00 -1.47202179e+01 | 9.83650380e+00 3.57772678e+00 -1.47202179e+01 3 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 | 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 4 -1.12828175e+01 1.36379657e+01 3.09909632e+01 | -1.12828175e+01 1.36379657e+01 3.09909632e+01 5 -3.30701782e+00 1.36179563e+00 -4.00092145e+00 | -3.30701782e+00 1.36179563e+00 -4.00092145e+00 6 9.83650380e+00 3.57772678e+00 -1.47202179e+01 | 9.83650380e+00 3.57772678e+00 -1.47202179e+01 7 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 | 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 8 -1.12828175e+01 1.36379657e+01 3.09909632e+01 | -1.12828175e+01 1.36379657e+01 3.09909632e+01 9 -3.30701782e+00 1.36179563e+00 -4.00092145e+00 | -3.30701782e+00 1.36179563e+00 -4.00092145e+00 10 9.83650380e+00 3.57772678e+00 -1.47202179e+01 | 9.83650380e+00 3.57772678e+00 -1.47202179e+01 11 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 | 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 12 -1.12828175e+01 1.36379657e+01 3.09909632e+01 | -1.12828175e+01 1.36379657e+01 3.09909632e+01 13 -3.30701782e+00 1.36179563e+00 -4.00092145e+00 | -3.30701782e+00 1.36179563e+00 -4.00092145e+00 14 9.83650380e+00 3.57772678e+00 -1.47202179e+01 | 9.83650380e+00 3.57772678e+00 -1.47202179e+01 15 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 | 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 16 -1.12828175e+01 1.36379657e+01 3.09909632e+01 | -1.12828175e+01 1.36379657e+01 3.09909632e+01 17 -3.30701782e+00 1.36179563e+00 -4.00092145e+00 | -3.30701782e+00 1.36179563e+00 -4.00092145e+00 18 9.83650380e+00 3.57772678e+00 -1.47202179e+01 | 9.83650380e+00 3.57772678e+00 -1.47202179e+01 19 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 | 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 20 -1.12828175e+01 1.36379657e+01 3.09909632e+01 | -1.12828175e+01 1.36379657e+01 3.09909632e+01 21 -3.30701782e+00 1.36179563e+00 -4.00092145e+00 | -3.30701782e+00 1.36179563e+00 -4.00092145e+00 22 9.83650380e+00 3.57772678e+00 -1.47202179e+01 | 9.83650380e+00 3.57772678e+00 -1.47202179e+01 23 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 | 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 24 -1.12828175e+01 1.36379657e+01 3.09909632e+01 | -1.12828175e+01 1.36379657e+01 3.09909632e+01 25 -3.30701782e+00 1.36179563e+00 -4.00092145e+00 | -3.30701782e+00 1.36179563e+00 -4.00092145e+00 26 9.83650380e+00 3.57772678e+00 -1.47202179e+01 | 9.83650380e+00 3.57772678e+00 -1.47202179e+01 27 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 | 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 28 -1.12828175e+01 1.36379657e+01 3.09909632e+01 | -1.12828175e+01 1.36379657e+01 3.09909632e+01 29 -3.30701782e+00 1.36179563e+00 -4.00092145e+00 | -3.30701782e+00 1.36179563e+00 -4.00092145e+00 30 9.83650380e+00 3.57772678e+00 -1.47202179e+01 | 9.83650380e+00 3.57772678e+00 -1.47202179e+01 31 4.75333151e+00 -1.85774881e+01 -1.22698238e+01 | 4.75333151e+00 -1.85774881e+01 -1.22698238e+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)) = 50.703288548859845 2^p V(r_1,...,r_N) = 50.70328854886061 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 -6.07531973e+01 6.36259190e+01 -7.08924931e+00 | -6.07531973e+01 6.36259190e+01 -7.08924931e+00 1 6.28125265e+01 -5.79866143e+01 -2.68276475e+01 | 6.28125265e+01 -5.79866143e+01 -2.68276475e+01 2 7.75432673e+00 4.05176408e+00 1.14708626e+01 | 7.75432673e+00 4.05176408e+00 1.14708626e+01 3 -9.81365588e+00 -9.69106884e+00 2.24460342e+01 | -9.81365588e+00 -9.69106884e+00 2.24460342e+01 4 -6.07531973e+01 6.36259190e+01 -7.08924931e+00 | -6.07531973e+01 6.36259190e+01 -7.08924931e+00 5 6.28125265e+01 -5.79866143e+01 -2.68276475e+01 | 6.28125265e+01 -5.79866143e+01 -2.68276475e+01 6 7.75432673e+00 4.05176408e+00 1.14708626e+01 | 7.75432673e+00 4.05176408e+00 1.14708626e+01 7 -9.81365588e+00 -9.69106884e+00 2.24460342e+01 | -9.81365588e+00 -9.69106884e+00 2.24460342e+01 8 -6.07531973e+01 6.36259190e+01 -7.08924931e+00 | -6.07531973e+01 6.36259190e+01 -7.08924931e+00 9 6.28125265e+01 -5.79866143e+01 -2.68276475e+01 | 6.28125265e+01 -5.79866143e+01 -2.68276475e+01 10 7.75432673e+00 4.05176408e+00 1.14708626e+01 | 7.75432673e+00 4.05176408e+00 1.14708626e+01 11 -9.81365588e+00 -9.69106884e+00 2.24460342e+01 | -9.81365588e+00 -9.69106884e+00 2.24460342e+01 12 -6.07531973e+01 6.36259190e+01 -7.08924931e+00 | -6.07531973e+01 6.36259190e+01 -7.08924931e+00 13 6.28125265e+01 -5.79866143e+01 -2.68276475e+01 | 6.28125265e+01 -5.79866143e+01 -2.68276475e+01 14 7.75432673e+00 4.05176408e+00 1.14708626e+01 | 7.75432673e+00 4.05176408e+00 1.14708626e+01 15 -9.81365588e+00 -9.69106884e+00 2.24460342e+01 | -9.81365588e+00 -9.69106884e+00 2.24460342e+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)) = 24.449248937858457 2^p V(r_1,...,r_N) = 24.44924893786007 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 1.99813047e+01 -2.59784629e+01 -2.25525558e+01 | 1.99813047e+01 -2.59784629e+01 -2.25525558e+01 1 -1.39619002e+01 1.77862008e+01 -2.64678086e+00 | -1.39619002e+01 1.77862008e+01 -2.64678086e+00 2 -2.87685264e+01 -2.27680804e+01 1.23152087e+01 | -2.87685264e+01 -2.27680804e+01 1.23152087e+01 3 2.27491219e+01 3.09603426e+01 1.28841279e+01 | 2.27491219e+01 3.09603426e+01 1.28841279e+01 4 1.99813047e+01 -2.59784629e+01 -2.25525558e+01 | 1.99813047e+01 -2.59784629e+01 -2.25525558e+01 5 -1.39619002e+01 1.77862008e+01 -2.64678086e+00 | -1.39619002e+01 1.77862008e+01 -2.64678086e+00 6 -2.87685264e+01 -2.27680804e+01 1.23152087e+01 | -2.87685264e+01 -2.27680804e+01 1.23152087e+01 7 2.27491219e+01 3.09603426e+01 1.28841279e+01 | 2.27491219e+01 3.09603426e+01 1.28841279e+01 8 1.99813047e+01 -2.59784629e+01 -2.25525558e+01 | 1.99813047e+01 -2.59784629e+01 -2.25525558e+01 9 -1.39619002e+01 1.77862008e+01 -2.64678086e+00 | -1.39619002e+01 1.77862008e+01 -2.64678086e+00 10 -2.87685264e+01 -2.27680804e+01 1.23152087e+01 | -2.87685264e+01 -2.27680804e+01 1.23152087e+01 11 2.27491219e+01 3.09603426e+01 1.28841279e+01 | 2.27491219e+01 3.09603426e+01 1.28841279e+01 12 1.99813047e+01 -2.59784629e+01 -2.25525558e+01 | 1.99813047e+01 -2.59784629e+01 -2.25525558e+01 13 -1.39619002e+01 1.77862008e+01 -2.64678086e+00 | -1.39619002e+01 1.77862008e+01 -2.64678086e+00 14 -2.87685264e+01 -2.27680804e+01 1.23152087e+01 | -2.87685264e+01 -2.27680804e+01 1.23152087e+01 15 2.27491219e+01 3.09603426e+01 1.28841279e+01 | 2.27491219e+01 3.09603426e+01 1.28841279e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -7.585638810537942 2^p V(r_1,...,r_N) = -7.585638810537552 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 4.50844188e+00 -5.47870589e+00 -7.06238077e+00 | 4.50844188e+00 -5.47870589e+00 -7.06238077e+00 1 -1.49417126e+00 9.12689524e+00 -6.46959396e+00 | -1.49417126e+00 9.12689524e+00 -6.46959396e+00 2 1.95792996e+00 -1.25487670e+01 7.68683519e+00 | 1.95792996e+00 -1.25487670e+01 7.68683519e+00 3 -4.97220058e+00 8.90057766e+00 5.84513953e+00 | -4.97220058e+00 8.90057766e+00 5.84513953e+00 4 4.50844188e+00 -5.47870589e+00 -7.06238077e+00 | 4.50844188e+00 -5.47870589e+00 -7.06238077e+00 5 -1.49417126e+00 9.12689524e+00 -6.46959396e+00 | -1.49417126e+00 9.12689524e+00 -6.46959396e+00 6 1.95792996e+00 -1.25487670e+01 7.68683519e+00 | 1.95792996e+00 -1.25487670e+01 7.68683519e+00 7 -4.97220058e+00 8.90057766e+00 5.84513953e+00 | -4.97220058e+00 8.90057766e+00 5.84513953e+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)) = 17.90937852355345 2^p V(r_1,...,r_N) = 17.909378523556104 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 -2.48147397e+01 1.00990734e+01 -7.29243661e+00 | -2.48147397e+01 1.00990734e+01 -7.29243661e+00 1 1.37323988e+01 -4.54546258e+00 3.44067055e+00 | 1.37323988e+01 -4.54546258e+00 3.44067055e+00 2 3.35116246e+01 1.54774141e+01 1.10038876e+01 | 3.35116246e+01 1.54774141e+01 1.10038876e+01 3 -2.24292838e+01 -2.10310250e+01 -7.15212156e+00 | -2.24292838e+01 -2.10310250e+01 -7.15212156e+00 4 -2.48147397e+01 1.00990734e+01 -7.29243661e+00 | -2.48147397e+01 1.00990734e+01 -7.29243661e+00 5 1.37323988e+01 -4.54546258e+00 3.44067055e+00 | 1.37323988e+01 -4.54546258e+00 3.44067055e+00 6 3.35116246e+01 1.54774141e+01 1.10038876e+01 | 3.35116246e+01 1.54774141e+01 1.10038876e+01 7 -2.24292838e+01 -2.10310250e+01 -7.15212156e+00 | -2.24292838e+01 -2.10310250e+01 -7.15212156e+00 8 -2.48147397e+01 1.00990734e+01 -7.29243661e+00 | -2.48147397e+01 1.00990734e+01 -7.29243661e+00 9 1.37323988e+01 -4.54546258e+00 3.44067055e+00 | 1.37323988e+01 -4.54546258e+00 3.44067055e+00 10 3.35116246e+01 1.54774141e+01 1.10038876e+01 | 3.35116246e+01 1.54774141e+01 1.10038876e+01 11 -2.24292838e+01 -2.10310250e+01 -7.15212156e+00 | -2.24292838e+01 -2.10310250e+01 -7.15212156e+00 12 -2.48147397e+01 1.00990734e+01 -7.29243661e+00 | -2.48147397e+01 1.00990734e+01 -7.29243661e+00 13 1.37323988e+01 -4.54546258e+00 3.44067055e+00 | 1.37323988e+01 -4.54546258e+00 3.44067055e+00 14 3.35116246e+01 1.54774141e+01 1.10038876e+01 | 3.35116246e+01 1.54774141e+01 1.10038876e+01 15 -2.24292838e+01 -2.10310250e+01 -7.15212156e+00 | -2.24292838e+01 -2.10310250e+01 -7.15212156e+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)) = 74.18089714695418 2^p V(r_1,...,r_N) = 74.18089714695414 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 -3.76733757e+01 -2.79795485e+01 -6.33979059e+01 | -3.76733757e+01 -2.79795485e+01 -6.33979059e+01 1 3.05244473e+01 -6.04188695e+01 -8.13583816e+01 | 3.05244473e+01 -6.04188695e+01 -8.13583816e+01 2 3.30647184e+01 5.40529254e+01 8.69346010e+01 | 3.30647184e+01 5.40529254e+01 8.69346010e+01 3 -2.59157900e+01 3.43454926e+01 5.78216865e+01 | -2.59157900e+01 3.43454926e+01 5.78216865e+01 4 -3.76733757e+01 -2.79795485e+01 -6.33979059e+01 | -3.76733757e+01 -2.79795485e+01 -6.33979059e+01 5 3.05244473e+01 -6.04188695e+01 -8.13583816e+01 | 3.05244473e+01 -6.04188695e+01 -8.13583816e+01 6 3.30647184e+01 5.40529254e+01 8.69346010e+01 | 3.30647184e+01 5.40529254e+01 8.69346010e+01 7 -2.59157900e+01 3.43454926e+01 5.78216865e+01 | -2.59157900e+01 3.43454926e+01 5.78216865e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -11.575699491268727 2^p V(r_1,...,r_N) = -11.57569949126875 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 -3.83171207e+00 -9.12179609e+00 -5.34072559e+00 | -3.83171207e+00 -9.12179609e+00 -5.34072559e+00 1 6.65226604e+00 5.11338858e+00 -4.10699049e+00 | 6.65226604e+00 5.11338858e+00 -4.10699049e+00 2 3.00028805e+00 -4.47479943e+00 1.81281033e+00 | 3.00028805e+00 -4.47479943e+00 1.81281033e+00 3 -5.82084202e+00 8.48320694e+00 7.63490575e+00 | -5.82084202e+00 8.48320694e+00 7.63490575e+00 4 -3.83171207e+00 -9.12179609e+00 -5.34072559e+00 | -3.83171207e+00 -9.12179609e+00 -5.34072559e+00 5 6.65226604e+00 5.11338858e+00 -4.10699049e+00 | 6.65226604e+00 5.11338858e+00 -4.10699049e+00 6 3.00028805e+00 -4.47479943e+00 1.81281033e+00 | 3.00028805e+00 -4.47479943e+00 1.81281033e+00 7 -5.82084202e+00 8.48320694e+00 7.63490575e+00 | -5.82084202e+00 8.48320694e+00 7.63490575e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTT (Configuration in file "config-CrFeNi-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)) = 620.3053523805818 2^p V(r_1,...,r_N) = 620.3053523805742 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 3.74146704e+01 5.35376104e+01 2.66640038e+01 | 3.74146704e+01 5.35376104e+01 2.66640038e+01 1 -7.10978668e+01 -1.01802318e+02 8.38813131e+01 | -7.10978668e+01 -1.01802318e+02 8.38813131e+01 2 -3.54140030e+01 9.67453827e+01 -5.77741275e+01 | -3.54140030e+01 9.67453827e+01 -5.77741275e+01 3 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 | 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 4 3.74146704e+01 5.35376104e+01 2.66640038e+01 | 3.74146704e+01 5.35376104e+01 2.66640038e+01 5 -7.10978668e+01 -1.01802318e+02 8.38813131e+01 | -7.10978668e+01 -1.01802318e+02 8.38813131e+01 6 -3.54140030e+01 9.67453827e+01 -5.77741275e+01 | -3.54140030e+01 9.67453827e+01 -5.77741275e+01 7 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 | 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 8 3.74146704e+01 5.35376104e+01 2.66640038e+01 | 3.74146704e+01 5.35376104e+01 2.66640038e+01 9 -7.10978668e+01 -1.01802318e+02 8.38813131e+01 | -7.10978668e+01 -1.01802318e+02 8.38813131e+01 10 -3.54140030e+01 9.67453827e+01 -5.77741275e+01 | -3.54140030e+01 9.67453827e+01 -5.77741275e+01 11 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 | 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 12 3.74146704e+01 5.35376104e+01 2.66640038e+01 | 3.74146704e+01 5.35376104e+01 2.66640038e+01 13 -7.10978668e+01 -1.01802318e+02 8.38813131e+01 | -7.10978668e+01 -1.01802318e+02 8.38813131e+01 14 -3.54140030e+01 9.67453827e+01 -5.77741275e+01 | -3.54140030e+01 9.67453827e+01 -5.77741275e+01 15 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 | 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 16 3.74146704e+01 5.35376104e+01 2.66640038e+01 | 3.74146704e+01 5.35376104e+01 2.66640038e+01 17 -7.10978668e+01 -1.01802318e+02 8.38813131e+01 | -7.10978668e+01 -1.01802318e+02 8.38813131e+01 18 -3.54140030e+01 9.67453827e+01 -5.77741275e+01 | -3.54140030e+01 9.67453827e+01 -5.77741275e+01 19 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 | 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 20 3.74146704e+01 5.35376104e+01 2.66640038e+01 | 3.74146704e+01 5.35376104e+01 2.66640038e+01 21 -7.10978668e+01 -1.01802318e+02 8.38813131e+01 | -7.10978668e+01 -1.01802318e+02 8.38813131e+01 22 -3.54140030e+01 9.67453827e+01 -5.77741275e+01 | -3.54140030e+01 9.67453827e+01 -5.77741275e+01 23 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 | 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 24 3.74146704e+01 5.35376104e+01 2.66640038e+01 | 3.74146704e+01 5.35376104e+01 2.66640038e+01 25 -7.10978668e+01 -1.01802318e+02 8.38813131e+01 | -7.10978668e+01 -1.01802318e+02 8.38813131e+01 26 -3.54140030e+01 9.67453827e+01 -5.77741275e+01 | -3.54140030e+01 9.67453827e+01 -5.77741275e+01 27 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 | 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 28 3.74146704e+01 5.35376104e+01 2.66640038e+01 | 3.74146704e+01 5.35376104e+01 2.66640038e+01 29 -7.10978668e+01 -1.01802318e+02 8.38813131e+01 | -7.10978668e+01 -1.01802318e+02 8.38813131e+01 30 -3.54140030e+01 9.67453827e+01 -5.77741275e+01 | -3.54140030e+01 9.67453827e+01 -5.77741275e+01 31 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 | 6.90971995e+01 -4.84806748e+01 -5.27711894e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTF (Configuration in file "config-CrFeNi-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)) = 6.019527591246559 2^p V(r_1,...,r_N) = 6.019527591245818 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 -2.20513760e+00 7.50974088e+00 -1.02534968e+01 | -2.20513760e+00 7.50974088e+00 -1.02534968e+01 1 5.59698847e+00 -1.25879176e+01 -1.84278579e+01 | 5.59698847e+00 -1.25879176e+01 -1.84278579e+01 2 1.64230691e+01 -9.65312909e+00 1.35524668e+01 | 1.64230691e+01 -9.65312909e+00 1.35524668e+01 3 -1.98149200e+01 1.47313059e+01 1.51288879e+01 | -1.98149200e+01 1.47313059e+01 1.51288879e+01 4 -2.20513760e+00 7.50974088e+00 -1.02534968e+01 | -2.20513760e+00 7.50974088e+00 -1.02534968e+01 5 5.59698847e+00 -1.25879176e+01 -1.84278579e+01 | 5.59698847e+00 -1.25879176e+01 -1.84278579e+01 6 1.64230691e+01 -9.65312909e+00 1.35524668e+01 | 1.64230691e+01 -9.65312909e+00 1.35524668e+01 7 -1.98149200e+01 1.47313059e+01 1.51288879e+01 | -1.98149200e+01 1.47313059e+01 1.51288879e+01 8 -2.20513760e+00 7.50974088e+00 -1.02534968e+01 | -2.20513760e+00 7.50974088e+00 -1.02534968e+01 9 5.59698847e+00 -1.25879176e+01 -1.84278579e+01 | 5.59698847e+00 -1.25879176e+01 -1.84278579e+01 10 1.64230691e+01 -9.65312909e+00 1.35524668e+01 | 1.64230691e+01 -9.65312909e+00 1.35524668e+01 11 -1.98149200e+01 1.47313059e+01 1.51288879e+01 | -1.98149200e+01 1.47313059e+01 1.51288879e+01 12 -2.20513760e+00 7.50974088e+00 -1.02534968e+01 | -2.20513760e+00 7.50974088e+00 -1.02534968e+01 13 5.59698847e+00 -1.25879176e+01 -1.84278579e+01 | 5.59698847e+00 -1.25879176e+01 -1.84278579e+01 14 1.64230691e+01 -9.65312909e+00 1.35524668e+01 | 1.64230691e+01 -9.65312909e+00 1.35524668e+01 15 -1.98149200e+01 1.47313059e+01 1.51288879e+01 | -1.98149200e+01 1.47313059e+01 1.51288879e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFT (Configuration in file "config-CrFeNi-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)) = -4.97463539148097 2^p V(r_1,...,r_N) = -4.974635391480971 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 -2.95268511e+00 -7.37024050e+00 1.02803921e+01 | -2.95268511e+00 -7.37024050e+00 1.02803921e+01 1 -6.33028707e+00 1.32288202e+01 1.85883056e+01 | -6.33028707e+00 1.32288202e+01 1.85883056e+01 2 1.17119532e+00 -1.50063302e+01 -1.39131077e+01 | 1.17119532e+00 -1.50063302e+01 -1.39131077e+01 3 8.11177685e+00 9.14775050e+00 -1.49555900e+01 | 8.11177685e+00 9.14775050e+00 -1.49555900e+01 4 -2.95268511e+00 -7.37024050e+00 1.02803921e+01 | -2.95268511e+00 -7.37024050e+00 1.02803921e+01 5 -6.33028707e+00 1.32288202e+01 1.85883056e+01 | -6.33028707e+00 1.32288202e+01 1.85883056e+01 6 1.17119532e+00 -1.50063302e+01 -1.39131077e+01 | 1.17119532e+00 -1.50063302e+01 -1.39131077e+01 7 8.11177685e+00 9.14775050e+00 -1.49555900e+01 | 8.11177685e+00 9.14775050e+00 -1.49555900e+01 8 -2.95268511e+00 -7.37024050e+00 1.02803921e+01 | -2.95268511e+00 -7.37024050e+00 1.02803921e+01 9 -6.33028707e+00 1.32288202e+01 1.85883056e+01 | -6.33028707e+00 1.32288202e+01 1.85883056e+01 10 1.17119532e+00 -1.50063302e+01 -1.39131077e+01 | 1.17119532e+00 -1.50063302e+01 -1.39131077e+01 11 8.11177685e+00 9.14775050e+00 -1.49555900e+01 | 8.11177685e+00 9.14775050e+00 -1.49555900e+01 12 -2.95268511e+00 -7.37024050e+00 1.02803921e+01 | -2.95268511e+00 -7.37024050e+00 1.02803921e+01 13 -6.33028707e+00 1.32288202e+01 1.85883056e+01 | -6.33028707e+00 1.32288202e+01 1.85883056e+01 14 1.17119532e+00 -1.50063302e+01 -1.39131077e+01 | 1.17119532e+00 -1.50063302e+01 -1.39131077e+01 15 8.11177685e+00 9.14775050e+00 -1.49555900e+01 | 8.11177685e+00 9.14775050e+00 -1.49555900e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFF (Configuration in file "config-CrFeNi-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)) = 56.80279016989022 2^p V(r_1,...,r_N) = 56.802790169889015 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 -1.94785912e+00 -3.18354885e+01 -3.91475788e+01 | -1.94785912e+00 -3.18354885e+01 -3.91475788e+01 1 -9.01887962e+00 5.97255647e+01 -3.94471111e+01 | -9.01887962e+00 5.97255647e+01 -3.94471111e+01 2 2.58906310e+01 -5.54314173e+01 4.99260164e+01 | 2.58906310e+01 -5.54314173e+01 4.99260164e+01 3 -1.49238923e+01 2.75413410e+01 2.86686736e+01 | -1.49238923e+01 2.75413410e+01 2.86686736e+01 4 -1.94785912e+00 -3.18354885e+01 -3.91475788e+01 | -1.94785912e+00 -3.18354885e+01 -3.91475788e+01 5 -9.01887962e+00 5.97255647e+01 -3.94471111e+01 | -9.01887962e+00 5.97255647e+01 -3.94471111e+01 6 2.58906310e+01 -5.54314173e+01 4.99260164e+01 | 2.58906310e+01 -5.54314173e+01 4.99260164e+01 7 -1.49238923e+01 2.75413410e+01 2.86686736e+01 | -1.49238923e+01 2.75413410e+01 2.86686736e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTT (Configuration in file "config-CrFeNi-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)) = 52.670693342039215 2^p V(r_1,...,r_N) = 52.670693342043414 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 -2.62150066e+01 1.86894416e+01 -1.24244929e+01 | -2.62150066e+01 1.86894416e+01 -1.24244929e+01 1 2.54486636e+01 -2.73433439e+01 -1.70150367e+01 | 2.54486636e+01 -2.73433439e+01 -1.70150367e+01 2 3.44043438e+01 2.87965537e+01 1.69636104e+01 | 3.44043438e+01 2.87965537e+01 1.69636104e+01 3 -3.36380008e+01 -2.01426514e+01 1.24759192e+01 | -3.36380008e+01 -2.01426514e+01 1.24759192e+01 4 -2.62150066e+01 1.86894416e+01 -1.24244929e+01 | -2.62150066e+01 1.86894416e+01 -1.24244929e+01 5 2.54486636e+01 -2.73433439e+01 -1.70150367e+01 | 2.54486636e+01 -2.73433439e+01 -1.70150367e+01 6 3.44043438e+01 2.87965537e+01 1.69636104e+01 | 3.44043438e+01 2.87965537e+01 1.69636104e+01 7 -3.36380008e+01 -2.01426514e+01 1.24759192e+01 | -3.36380008e+01 -2.01426514e+01 1.24759192e+01 8 -2.62150066e+01 1.86894416e+01 -1.24244929e+01 | -2.62150066e+01 1.86894416e+01 -1.24244929e+01 9 2.54486636e+01 -2.73433439e+01 -1.70150367e+01 | 2.54486636e+01 -2.73433439e+01 -1.70150367e+01 10 3.44043438e+01 2.87965537e+01 1.69636104e+01 | 3.44043438e+01 2.87965537e+01 1.69636104e+01 11 -3.36380008e+01 -2.01426514e+01 1.24759192e+01 | -3.36380008e+01 -2.01426514e+01 1.24759192e+01 12 -2.62150066e+01 1.86894416e+01 -1.24244929e+01 | -2.62150066e+01 1.86894416e+01 -1.24244929e+01 13 2.54486636e+01 -2.73433439e+01 -1.70150367e+01 | 2.54486636e+01 -2.73433439e+01 -1.70150367e+01 14 3.44043438e+01 2.87965537e+01 1.69636104e+01 | 3.44043438e+01 2.87965537e+01 1.69636104e+01 15 -3.36380008e+01 -2.01426514e+01 1.24759192e+01 | -3.36380008e+01 -2.01426514e+01 1.24759192e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTF (Configuration in file "config-CrFeNi-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)) = 32.73972707018867 2^p V(r_1,...,r_N) = 32.73972707018908 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 -3.77784823e+01 1.20263778e+01 -3.33563096e+01 | -3.77784823e+01 1.20263778e+01 -3.33563096e+01 1 2.03252760e+01 -1.08110585e+01 -2.74126488e+01 | 2.03252760e+01 -1.08110585e+01 -2.74126488e+01 2 4.19533112e+01 1.73117934e+01 3.44504058e+01 | 4.19533112e+01 1.73117934e+01 3.44504058e+01 3 -2.45001049e+01 -1.85271128e+01 2.63185526e+01 | -2.45001049e+01 -1.85271128e+01 2.63185526e+01 4 -3.77784823e+01 1.20263778e+01 -3.33563096e+01 | -3.77784823e+01 1.20263778e+01 -3.33563096e+01 5 2.03252760e+01 -1.08110585e+01 -2.74126488e+01 | 2.03252760e+01 -1.08110585e+01 -2.74126488e+01 6 4.19533112e+01 1.73117934e+01 3.44504058e+01 | 4.19533112e+01 1.73117934e+01 3.44504058e+01 7 -2.45001049e+01 -1.85271128e+01 2.63185526e+01 | -2.45001049e+01 -1.85271128e+01 2.63185526e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FFT (Configuration in file "config-CrFeNi-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)) = 44.371702315208616 2^p V(r_1,...,r_N) = 44.37170231520988 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 -1.32782018e+01 -1.61734148e+01 -8.95015949e-01 | -1.32782018e+01 -1.61734148e+01 -8.95015949e-01 1 2.37262457e+01 3.76070655e+01 -3.45752281e+01 | 2.37262457e+01 3.76070655e+01 -3.45752281e+01 2 5.36889186e+01 -5.66179817e+01 1.38061971e+01 | 5.36889186e+01 -5.66179817e+01 1.38061971e+01 3 -6.41369625e+01 3.51843310e+01 2.16640470e+01 | -6.41369625e+01 3.51843310e+01 2.16640470e+01 4 -1.32782018e+01 -1.61734148e+01 -8.95015949e-01 | -1.32782018e+01 -1.61734148e+01 -8.95015949e-01 5 2.37262457e+01 3.76070655e+01 -3.45752281e+01 | 2.37262457e+01 3.76070655e+01 -3.45752281e+01 6 5.36889186e+01 -5.66179817e+01 1.38061971e+01 | 5.36889186e+01 -5.66179817e+01 1.38061971e+01 7 -6.41369625e+01 3.51843310e+01 2.16640470e+01 | -6.41369625e+01 3.51843310e+01 2.16640470e+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.