!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Smirnova_UMoXe__MO_679329885632_004 Supported species : Mo U Xe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = 124.790238756 2^p V(r_1,...,r_N) = 124.790238756 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 -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 | -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 1 3.38314801e+01 3.30861837e+01 -3.35879741e+01 | 3.38314801e+01 3.30861837e+01 -3.35879741e+01 2 3.25304219e+01 -3.31158259e+01 3.21748363e+01 | 3.25304219e+01 -3.31158259e+01 3.21748363e+01 3 -3.34207516e+01 3.29027317e+01 3.39997298e+01 | -3.34207516e+01 3.29027317e+01 3.39997298e+01 4 -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 | -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 5 3.38314801e+01 3.30861837e+01 -3.35879741e+01 | 3.38314801e+01 3.30861837e+01 -3.35879741e+01 6 3.25304219e+01 -3.31158259e+01 3.21748363e+01 | 3.25304219e+01 -3.31158259e+01 3.21748363e+01 7 -3.34207516e+01 3.29027317e+01 3.39997298e+01 | -3.34207516e+01 3.29027317e+01 3.39997298e+01 8 -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 | -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 9 3.38314801e+01 3.30861837e+01 -3.35879741e+01 | 3.38314801e+01 3.30861837e+01 -3.35879741e+01 10 3.25304219e+01 -3.31158259e+01 3.21748363e+01 | 3.25304219e+01 -3.31158259e+01 3.21748363e+01 11 -3.34207516e+01 3.29027317e+01 3.39997298e+01 | -3.34207516e+01 3.29027317e+01 3.39997298e+01 12 -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 | -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 13 3.38314801e+01 3.30861837e+01 -3.35879741e+01 | 3.38314801e+01 3.30861837e+01 -3.35879741e+01 14 3.25304219e+01 -3.31158259e+01 3.21748363e+01 | 3.25304219e+01 -3.31158259e+01 3.21748363e+01 15 -3.34207516e+01 3.29027317e+01 3.39997298e+01 | -3.34207516e+01 3.29027317e+01 3.39997298e+01 16 -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 | -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 17 3.38314801e+01 3.30861837e+01 -3.35879741e+01 | 3.38314801e+01 3.30861837e+01 -3.35879741e+01 18 3.25304219e+01 -3.31158259e+01 3.21748363e+01 | 3.25304219e+01 -3.31158259e+01 3.21748363e+01 19 -3.34207516e+01 3.29027317e+01 3.39997298e+01 | -3.34207516e+01 3.29027317e+01 3.39997298e+01 20 -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 | -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 21 3.38314801e+01 3.30861837e+01 -3.35879741e+01 | 3.38314801e+01 3.30861837e+01 -3.35879741e+01 22 3.25304219e+01 -3.31158259e+01 3.21748363e+01 | 3.25304219e+01 -3.31158259e+01 3.21748363e+01 23 -3.34207516e+01 3.29027317e+01 3.39997298e+01 | -3.34207516e+01 3.29027317e+01 3.39997298e+01 24 -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 | -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 25 3.38314801e+01 3.30861837e+01 -3.35879741e+01 | 3.38314801e+01 3.30861837e+01 -3.35879741e+01 26 3.25304219e+01 -3.31158259e+01 3.21748363e+01 | 3.25304219e+01 -3.31158259e+01 3.21748363e+01 27 -3.34207516e+01 3.29027317e+01 3.39997298e+01 | -3.34207516e+01 3.29027317e+01 3.39997298e+01 28 -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 | -3.29411504e+01 -3.28730895e+01 -3.25865920e+01 29 3.38314801e+01 3.30861837e+01 -3.35879741e+01 | 3.38314801e+01 3.30861837e+01 -3.35879741e+01 30 3.25304219e+01 -3.31158259e+01 3.21748363e+01 | 3.25304219e+01 -3.31158259e+01 3.21748363e+01 31 -3.34207516e+01 3.29027317e+01 3.39997298e+01 | -3.34207516e+01 3.29027317e+01 3.39997298e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = 30.8749527217 2^p V(r_1,...,r_N) = 30.8749527217 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 -8.55534987e+00 -6.83814130e+00 -1.72228426e+01 | -8.55534987e+00 -6.83814130e+00 -1.72228426e+01 1 6.28708070e+00 7.04509899e+00 -2.34454226e+01 | 6.28708070e+00 7.04509899e+00 -2.34454226e+01 2 -3.95769850e+00 -6.10462378e+00 2.20096282e+01 | -3.95769850e+00 -6.10462378e+00 2.20096282e+01 3 6.22596768e+00 5.89766609e+00 1.86586371e+01 | 6.22596768e+00 5.89766609e+00 1.86586371e+01 4 -8.55534987e+00 -6.83814130e+00 -1.72228426e+01 | -8.55534987e+00 -6.83814130e+00 -1.72228426e+01 5 6.28708070e+00 7.04509899e+00 -2.34454226e+01 | 6.28708070e+00 7.04509899e+00 -2.34454226e+01 6 -3.95769850e+00 -6.10462378e+00 2.20096282e+01 | -3.95769850e+00 -6.10462378e+00 2.20096282e+01 7 6.22596768e+00 5.89766609e+00 1.86586371e+01 | 6.22596768e+00 5.89766609e+00 1.86586371e+01 8 -8.55534987e+00 -6.83814130e+00 -1.72228426e+01 | -8.55534987e+00 -6.83814130e+00 -1.72228426e+01 9 6.28708070e+00 7.04509899e+00 -2.34454226e+01 | 6.28708070e+00 7.04509899e+00 -2.34454226e+01 10 -3.95769850e+00 -6.10462378e+00 2.20096282e+01 | -3.95769850e+00 -6.10462378e+00 2.20096282e+01 11 6.22596768e+00 5.89766609e+00 1.86586371e+01 | 6.22596768e+00 5.89766609e+00 1.86586371e+01 12 -8.55534987e+00 -6.83814130e+00 -1.72228426e+01 | -8.55534987e+00 -6.83814130e+00 -1.72228426e+01 13 6.28708070e+00 7.04509899e+00 -2.34454226e+01 | 6.28708070e+00 7.04509899e+00 -2.34454226e+01 14 -3.95769850e+00 -6.10462378e+00 2.20096282e+01 | -3.95769850e+00 -6.10462378e+00 2.20096282e+01 15 6.22596768e+00 5.89766609e+00 1.86586371e+01 | 6.22596768e+00 5.89766609e+00 1.86586371e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = 6.28931920417 2^p V(r_1,...,r_N) = 6.28931920417 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 -3.34410350e+00 -1.79559769e+01 -2.88494001e+00 | -3.34410350e+00 -1.79559769e+01 -2.88494001e+00 1 6.70725268e+00 1.80508351e+01 -2.71134496e+00 | 6.70725268e+00 1.80508351e+01 -2.71134496e+00 2 1.94614087e+00 -1.67554304e+01 1.90939677e+00 | 1.94614087e+00 -1.67554304e+01 1.90939677e+00 3 -5.30929005e+00 1.66605722e+01 3.68688820e+00 | -5.30929005e+00 1.66605722e+01 3.68688820e+00 4 -3.34410350e+00 -1.79559769e+01 -2.88494001e+00 | -3.34410350e+00 -1.79559769e+01 -2.88494001e+00 5 6.70725268e+00 1.80508351e+01 -2.71134496e+00 | 6.70725268e+00 1.80508351e+01 -2.71134496e+00 6 1.94614087e+00 -1.67554304e+01 1.90939677e+00 | 1.94614087e+00 -1.67554304e+01 1.90939677e+00 7 -5.30929005e+00 1.66605722e+01 3.68688820e+00 | -5.30929005e+00 1.66605722e+01 3.68688820e+00 8 -3.34410350e+00 -1.79559769e+01 -2.88494001e+00 | -3.34410350e+00 -1.79559769e+01 -2.88494001e+00 9 6.70725268e+00 1.80508351e+01 -2.71134496e+00 | 6.70725268e+00 1.80508351e+01 -2.71134496e+00 10 1.94614087e+00 -1.67554304e+01 1.90939677e+00 | 1.94614087e+00 -1.67554304e+01 1.90939677e+00 11 -5.30929005e+00 1.66605722e+01 3.68688820e+00 | -5.30929005e+00 1.66605722e+01 3.68688820e+00 12 -3.34410350e+00 -1.79559769e+01 -2.88494001e+00 | -3.34410350e+00 -1.79559769e+01 -2.88494001e+00 13 6.70725268e+00 1.80508351e+01 -2.71134496e+00 | 6.70725268e+00 1.80508351e+01 -2.71134496e+00 14 1.94614087e+00 -1.67554304e+01 1.90939677e+00 | 1.94614087e+00 -1.67554304e+01 1.90939677e+00 15 -5.30929005e+00 1.66605722e+01 3.68688820e+00 | -5.30929005e+00 1.66605722e+01 3.68688820e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = -21.1620195807 2^p V(r_1,...,r_N) = -21.1620195807 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 -3.11040125e+00 -1.27074110e+01 -1.05869106e+01 | -3.11040125e+00 -1.27074110e+01 -1.05869106e+01 1 2.98818368e+00 9.71753458e+00 -1.13192635e+01 | 2.98818368e+00 9.71753458e+00 -1.13192635e+01 2 2.43952328e+00 -7.84237902e+00 9.01974375e+00 | 2.43952328e+00 -7.84237902e+00 9.01974375e+00 3 -2.31730571e+00 1.08322555e+01 1.28864304e+01 | -2.31730571e+00 1.08322555e+01 1.28864304e+01 4 -3.11040125e+00 -1.27074110e+01 -1.05869106e+01 | -3.11040125e+00 -1.27074110e+01 -1.05869106e+01 5 2.98818368e+00 9.71753458e+00 -1.13192635e+01 | 2.98818368e+00 9.71753458e+00 -1.13192635e+01 6 2.43952328e+00 -7.84237902e+00 9.01974375e+00 | 2.43952328e+00 -7.84237902e+00 9.01974375e+00 7 -2.31730571e+00 1.08322555e+01 1.28864304e+01 | -2.31730571e+00 1.08322555e+01 1.28864304e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = 51.8735167944 2^p V(r_1,...,r_N) = 51.8735167944 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 -2.53699641e+01 4.90300977e+00 1.37754401e+00 | -2.53699641e+01 4.90300977e+00 1.37754401e+00 1 2.62950720e+01 -4.86076636e+00 -3.01755995e+00 | 2.62950720e+01 -4.86076636e+00 -3.01755995e+00 2 2.49778322e+01 3.52746947e+00 4.29665073e+00 | 2.49778322e+01 3.52746947e+00 4.29665073e+00 3 -2.59029401e+01 -3.56971288e+00 -2.65663479e+00 | -2.59029401e+01 -3.56971288e+00 -2.65663479e+00 4 -2.53699641e+01 4.90300977e+00 1.37754401e+00 | -2.53699641e+01 4.90300977e+00 1.37754401e+00 5 2.62950720e+01 -4.86076636e+00 -3.01755995e+00 | 2.62950720e+01 -4.86076636e+00 -3.01755995e+00 6 2.49778322e+01 3.52746947e+00 4.29665073e+00 | 2.49778322e+01 3.52746947e+00 4.29665073e+00 7 -2.59029401e+01 -3.56971288e+00 -2.65663479e+00 | -2.59029401e+01 -3.56971288e+00 -2.65663479e+00 8 -2.53699641e+01 4.90300977e+00 1.37754401e+00 | -2.53699641e+01 4.90300977e+00 1.37754401e+00 9 2.62950720e+01 -4.86076636e+00 -3.01755995e+00 | 2.62950720e+01 -4.86076636e+00 -3.01755995e+00 10 2.49778322e+01 3.52746947e+00 4.29665073e+00 | 2.49778322e+01 3.52746947e+00 4.29665073e+00 11 -2.59029401e+01 -3.56971288e+00 -2.65663479e+00 | -2.59029401e+01 -3.56971288e+00 -2.65663479e+00 12 -2.53699641e+01 4.90300977e+00 1.37754401e+00 | -2.53699641e+01 4.90300977e+00 1.37754401e+00 13 2.62950720e+01 -4.86076636e+00 -3.01755995e+00 | 2.62950720e+01 -4.86076636e+00 -3.01755995e+00 14 2.49778322e+01 3.52746947e+00 4.29665073e+00 | 2.49778322e+01 3.52746947e+00 4.29665073e+00 15 -2.59029401e+01 -3.56971288e+00 -2.65663479e+00 | -2.59029401e+01 -3.56971288e+00 -2.65663479e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = -4.06088098415 2^p V(r_1,...,r_N) = -4.06088098415 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 -1.64675516e+01 -7.52459327e+00 -1.91455361e+01 | -1.64675516e+01 -7.52459327e+00 -1.91455361e+01 1 1.92962229e+01 7.52373055e+00 -1.41220300e+01 | 1.92962229e+01 7.52373055e+00 -1.41220300e+01 2 1.42103629e+01 -5.70200632e+00 1.90338234e+01 | 1.42103629e+01 -5.70200632e+00 1.90338234e+01 3 -1.70390342e+01 5.70286904e+00 1.42337426e+01 | -1.70390342e+01 5.70286904e+00 1.42337426e+01 4 -1.64675516e+01 -7.52459327e+00 -1.91455361e+01 | -1.64675516e+01 -7.52459327e+00 -1.91455361e+01 5 1.92962229e+01 7.52373055e+00 -1.41220300e+01 | 1.92962229e+01 7.52373055e+00 -1.41220300e+01 6 1.42103629e+01 -5.70200632e+00 1.90338234e+01 | 1.42103629e+01 -5.70200632e+00 1.90338234e+01 7 -1.70390342e+01 5.70286904e+00 1.42337426e+01 | -1.70390342e+01 5.70286904e+00 1.42337426e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = -13.1483118545 2^p V(r_1,...,r_N) = -13.1483118545 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 -1.25562942e+01 -1.66444614e+01 8.71593299e-01 | -1.25562942e+01 -1.66444614e+01 8.71593299e-01 1 1.50731326e+01 1.42900989e+01 6.85543844e-01 | 1.50731326e+01 1.42900989e+01 6.85543844e-01 2 1.08784015e+01 -9.99354125e+00 -3.38836263e+00 | 1.08784015e+01 -9.99354125e+00 -3.38836263e+00 3 -1.33952399e+01 1.23479037e+01 1.83122549e+00 | -1.33952399e+01 1.23479037e+01 1.83122549e+00 4 -1.25562942e+01 -1.66444614e+01 8.71593299e-01 | -1.25562942e+01 -1.66444614e+01 8.71593299e-01 5 1.50731326e+01 1.42900989e+01 6.85543844e-01 | 1.50731326e+01 1.42900989e+01 6.85543844e-01 6 1.08784015e+01 -9.99354125e+00 -3.38836263e+00 | 1.08784015e+01 -9.99354125e+00 -3.38836263e+00 7 -1.33952399e+01 1.23479037e+01 1.83122549e+00 | -1.33952399e+01 1.23479037e+01 1.83122549e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-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)) = 855.9799857 2^p V(r_1,...,r_N) = 855.9799857 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 -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 | -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 1 7.10478514e+01 7.05507253e+01 -6.26154150e+01 | 7.10478514e+01 7.05507253e+01 -6.26154150e+01 2 3.45547806e+01 -5.62449769e+01 5.20124567e+01 | 3.45547806e+01 -5.62449769e+01 5.20124567e+01 3 -4.37987362e+01 4.23169163e+01 3.83797582e+01 | -4.37987362e+01 4.23169163e+01 3.83797582e+01 4 -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 | -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 5 7.10478514e+01 7.05507253e+01 -6.26154150e+01 | 7.10478514e+01 7.05507253e+01 -6.26154150e+01 6 3.45547806e+01 -5.62449769e+01 5.20124567e+01 | 3.45547806e+01 -5.62449769e+01 5.20124567e+01 7 -4.37987362e+01 4.23169163e+01 3.83797582e+01 | -4.37987362e+01 4.23169163e+01 3.83797582e+01 8 -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 | -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 9 7.10478514e+01 7.05507253e+01 -6.26154150e+01 | 7.10478514e+01 7.05507253e+01 -6.26154150e+01 10 3.45547806e+01 -5.62449769e+01 5.20124567e+01 | 3.45547806e+01 -5.62449769e+01 5.20124567e+01 11 -4.37987362e+01 4.23169163e+01 3.83797582e+01 | -4.37987362e+01 4.23169163e+01 3.83797582e+01 12 -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 | -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 13 7.10478514e+01 7.05507253e+01 -6.26154150e+01 | 7.10478514e+01 7.05507253e+01 -6.26154150e+01 14 3.45547806e+01 -5.62449769e+01 5.20124567e+01 | 3.45547806e+01 -5.62449769e+01 5.20124567e+01 15 -4.37987362e+01 4.23169163e+01 3.83797582e+01 | -4.37987362e+01 4.23169163e+01 3.83797582e+01 16 -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 | -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 17 7.10478514e+01 7.05507253e+01 -6.26154150e+01 | 7.10478514e+01 7.05507253e+01 -6.26154150e+01 18 3.45547806e+01 -5.62449769e+01 5.20124567e+01 | 3.45547806e+01 -5.62449769e+01 5.20124567e+01 19 -4.37987362e+01 4.23169163e+01 3.83797582e+01 | -4.37987362e+01 4.23169163e+01 3.83797582e+01 20 -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 | -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 21 7.10478514e+01 7.05507253e+01 -6.26154150e+01 | 7.10478514e+01 7.05507253e+01 -6.26154150e+01 22 3.45547806e+01 -5.62449769e+01 5.20124567e+01 | 3.45547806e+01 -5.62449769e+01 5.20124567e+01 23 -4.37987362e+01 4.23169163e+01 3.83797582e+01 | -4.37987362e+01 4.23169163e+01 3.83797582e+01 24 -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 | -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 25 7.10478514e+01 7.05507253e+01 -6.26154150e+01 | 7.10478514e+01 7.05507253e+01 -6.26154150e+01 26 3.45547806e+01 -5.62449769e+01 5.20124567e+01 | 3.45547806e+01 -5.62449769e+01 5.20124567e+01 27 -4.37987362e+01 4.23169163e+01 3.83797582e+01 | -4.37987362e+01 4.23169163e+01 3.83797582e+01 28 -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 | -6.18038959e+01 -5.66226647e+01 -2.77767999e+01 29 7.10478514e+01 7.05507253e+01 -6.26154150e+01 | 7.10478514e+01 7.05507253e+01 -6.26154150e+01 30 3.45547806e+01 -5.62449769e+01 5.20124567e+01 | 3.45547806e+01 -5.62449769e+01 5.20124567e+01 31 -4.37987362e+01 4.23169163e+01 3.83797582e+01 | -4.37987362e+01 4.23169163e+01 3.83797582e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-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)) = 209.822368474 2^p V(r_1,...,r_N) = 209.822368474 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 2.01503471e+01 2.11184717e+01 -3.15990138e+01 | 2.01503471e+01 2.11184717e+01 -3.15990138e+01 1 -3.74922487e+01 -1.60409151e+01 -4.13033158e+01 | -3.74922487e+01 -1.60409151e+01 -4.13033158e+01 2 -2.56623198e+01 4.29748659e+01 2.26944887e+01 | -2.56623198e+01 4.29748659e+01 2.26944887e+01 3 4.30042215e+01 -4.80524226e+01 5.02078409e+01 | 4.30042215e+01 -4.80524226e+01 5.02078409e+01 4 2.01503471e+01 2.11184717e+01 -3.15990138e+01 | 2.01503471e+01 2.11184717e+01 -3.15990138e+01 5 -3.74922487e+01 -1.60409151e+01 -4.13033158e+01 | -3.74922487e+01 -1.60409151e+01 -4.13033158e+01 6 -2.56623198e+01 4.29748659e+01 2.26944887e+01 | -2.56623198e+01 4.29748659e+01 2.26944887e+01 7 4.30042215e+01 -4.80524226e+01 5.02078409e+01 | 4.30042215e+01 -4.80524226e+01 5.02078409e+01 8 2.01503471e+01 2.11184717e+01 -3.15990138e+01 | 2.01503471e+01 2.11184717e+01 -3.15990138e+01 9 -3.74922487e+01 -1.60409151e+01 -4.13033158e+01 | -3.74922487e+01 -1.60409151e+01 -4.13033158e+01 10 -2.56623198e+01 4.29748659e+01 2.26944887e+01 | -2.56623198e+01 4.29748659e+01 2.26944887e+01 11 4.30042215e+01 -4.80524226e+01 5.02078409e+01 | 4.30042215e+01 -4.80524226e+01 5.02078409e+01 12 2.01503471e+01 2.11184717e+01 -3.15990138e+01 | 2.01503471e+01 2.11184717e+01 -3.15990138e+01 13 -3.74922487e+01 -1.60409151e+01 -4.13033158e+01 | -3.74922487e+01 -1.60409151e+01 -4.13033158e+01 14 -2.56623198e+01 4.29748659e+01 2.26944887e+01 | -2.56623198e+01 4.29748659e+01 2.26944887e+01 15 4.30042215e+01 -4.80524226e+01 5.02078409e+01 | 4.30042215e+01 -4.80524226e+01 5.02078409e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-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)) = 169.836734029 2^p V(r_1,...,r_N) = 169.836734029 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 3.83311457e+01 -4.85491568e+01 -3.01423136e+01 | 3.83311457e+01 -4.85491568e+01 -3.01423136e+01 1 -1.21399115e+01 4.91174062e+01 -3.04667838e+01 | -1.21399115e+01 4.91174062e+01 -3.04667838e+01 2 -3.36618899e+01 -3.99016572e+01 3.71106100e+01 | -3.36618899e+01 -3.99016572e+01 3.71106100e+01 3 7.47065574e+00 3.93334079e+01 2.34984874e+01 | 7.47065574e+00 3.93334079e+01 2.34984874e+01 4 3.83311457e+01 -4.85491568e+01 -3.01423136e+01 | 3.83311457e+01 -4.85491568e+01 -3.01423136e+01 5 -1.21399115e+01 4.91174062e+01 -3.04667838e+01 | -1.21399115e+01 4.91174062e+01 -3.04667838e+01 6 -3.36618899e+01 -3.99016572e+01 3.71106100e+01 | -3.36618899e+01 -3.99016572e+01 3.71106100e+01 7 7.47065574e+00 3.93334079e+01 2.34984874e+01 | 7.47065574e+00 3.93334079e+01 2.34984874e+01 8 3.83311457e+01 -4.85491568e+01 -3.01423136e+01 | 3.83311457e+01 -4.85491568e+01 -3.01423136e+01 9 -1.21399115e+01 4.91174062e+01 -3.04667838e+01 | -1.21399115e+01 4.91174062e+01 -3.04667838e+01 10 -3.36618899e+01 -3.99016572e+01 3.71106100e+01 | -3.36618899e+01 -3.99016572e+01 3.71106100e+01 11 7.47065574e+00 3.93334079e+01 2.34984874e+01 | 7.47065574e+00 3.93334079e+01 2.34984874e+01 12 3.83311457e+01 -4.85491568e+01 -3.01423136e+01 | 3.83311457e+01 -4.85491568e+01 -3.01423136e+01 13 -1.21399115e+01 4.91174062e+01 -3.04667838e+01 | -1.21399115e+01 4.91174062e+01 -3.04667838e+01 14 -3.36618899e+01 -3.99016572e+01 3.71106100e+01 | -3.36618899e+01 -3.99016572e+01 3.71106100e+01 15 7.47065574e+00 3.93334079e+01 2.34984874e+01 | 7.47065574e+00 3.93334079e+01 2.34984874e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-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)) = 51.7865050641 2^p V(r_1,...,r_N) = 51.7865050641 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 2.01560007e+01 -4.60597727e+01 -5.32628666e+00 | 2.01560007e+01 -4.60597727e+01 -5.32628666e+00 1 -1.47748883e+01 4.61482573e+01 -1.87922488e+01 | -1.47748883e+01 4.61482573e+01 -1.87922488e+01 2 -2.23097044e+00 -1.06220717e+01 1.26588714e+01 | -2.23097044e+00 -1.06220717e+01 1.26588714e+01 3 -3.15014189e+00 1.05335871e+01 1.14596641e+01 | -3.15014189e+00 1.05335871e+01 1.14596641e+01 4 2.01560007e+01 -4.60597727e+01 -5.32628666e+00 | 2.01560007e+01 -4.60597727e+01 -5.32628666e+00 5 -1.47748883e+01 4.61482573e+01 -1.87922488e+01 | -1.47748883e+01 4.61482573e+01 -1.87922488e+01 6 -2.23097044e+00 -1.06220717e+01 1.26588714e+01 | -2.23097044e+00 -1.06220717e+01 1.26588714e+01 7 -3.15014189e+00 1.05335871e+01 1.14596641e+01 | -3.15014189e+00 1.05335871e+01 1.14596641e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-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)) = 203.478743652 2^p V(r_1,...,r_N) = 203.478743652 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 -6.27596300e+01 -6.21812672e+01 -3.35303571e+01 | -6.27596300e+01 -6.21812672e+01 -3.35303571e+01 1 7.10537582e+01 6.31882611e+01 -2.02822887e+01 | 7.10537582e+01 6.31882611e+01 -2.02822887e+01 2 3.65405366e+01 -3.62990853e+01 7.16967282e+00 | 3.65405366e+01 -3.62990853e+01 7.16967282e+00 3 -4.48346648e+01 3.52920914e+01 4.66429730e+01 | -4.48346648e+01 3.52920914e+01 4.66429730e+01 4 -6.27596300e+01 -6.21812672e+01 -3.35303571e+01 | -6.27596300e+01 -6.21812672e+01 -3.35303571e+01 5 7.10537582e+01 6.31882611e+01 -2.02822887e+01 | 7.10537582e+01 6.31882611e+01 -2.02822887e+01 6 3.65405366e+01 -3.62990853e+01 7.16967282e+00 | 3.65405366e+01 -3.62990853e+01 7.16967282e+00 7 -4.48346648e+01 3.52920914e+01 4.66429730e+01 | -4.48346648e+01 3.52920914e+01 4.66429730e+01 8 -6.27596300e+01 -6.21812672e+01 -3.35303571e+01 | -6.27596300e+01 -6.21812672e+01 -3.35303571e+01 9 7.10537582e+01 6.31882611e+01 -2.02822887e+01 | 7.10537582e+01 6.31882611e+01 -2.02822887e+01 10 3.65405366e+01 -3.62990853e+01 7.16967282e+00 | 3.65405366e+01 -3.62990853e+01 7.16967282e+00 11 -4.48346648e+01 3.52920914e+01 4.66429730e+01 | -4.48346648e+01 3.52920914e+01 4.66429730e+01 12 -6.27596300e+01 -6.21812672e+01 -3.35303571e+01 | -6.27596300e+01 -6.21812672e+01 -3.35303571e+01 13 7.10537582e+01 6.31882611e+01 -2.02822887e+01 | 7.10537582e+01 6.31882611e+01 -2.02822887e+01 14 3.65405366e+01 -3.62990853e+01 7.16967282e+00 | 3.65405366e+01 -3.62990853e+01 7.16967282e+00 15 -4.48346648e+01 3.52920914e+01 4.66429730e+01 | -4.48346648e+01 3.52920914e+01 4.66429730e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-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)) = 32.2084350021 2^p V(r_1,...,r_N) = 32.2084350021 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 -1.28645691e+01 8.69785574e+00 -2.68144391e+01 | -1.28645691e+01 8.69785574e+00 -2.68144391e+01 1 3.35807518e+01 1.87327686e+01 -5.64061946e+01 | 3.35807518e+01 1.87327686e+01 -5.64061946e+01 2 2.10182495e+01 -3.02922281e+01 4.38774864e+01 | 2.10182495e+01 -3.02922281e+01 4.38774864e+01 3 -4.17344322e+01 2.86160368e+00 3.93431473e+01 | -4.17344322e+01 2.86160368e+00 3.93431473e+01 4 -1.28645691e+01 8.69785574e+00 -2.68144391e+01 | -1.28645691e+01 8.69785574e+00 -2.68144391e+01 5 3.35807518e+01 1.87327686e+01 -5.64061946e+01 | 3.35807518e+01 1.87327686e+01 -5.64061946e+01 6 2.10182495e+01 -3.02922281e+01 4.38774864e+01 | 2.10182495e+01 -3.02922281e+01 4.38774864e+01 7 -4.17344322e+01 2.86160368e+00 3.93431473e+01 | -4.17344322e+01 2.86160368e+00 3.93431473e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-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)) = 90.3343476128 2^p V(r_1,...,r_N) = 90.3343476128 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 -6.11737049e+01 -3.83477962e+01 -2.44603941e+01 | -6.11737049e+01 -3.83477962e+01 -2.44603941e+01 1 3.34947807e+01 4.97070591e+01 -1.81724797e+01 | 3.34947807e+01 4.97070591e+01 -1.81724797e+01 2 6.42847010e+01 -4.45021233e+01 3.62437336e+01 | 6.42847010e+01 -4.45021233e+01 3.62437336e+01 3 -3.66057767e+01 3.31428603e+01 6.38914020e+00 | -3.66057767e+01 3.31428603e+01 6.38914020e+00 4 -6.11737049e+01 -3.83477962e+01 -2.44603941e+01 | -6.11737049e+01 -3.83477962e+01 -2.44603941e+01 5 3.34947807e+01 4.97070591e+01 -1.81724797e+01 | 3.34947807e+01 4.97070591e+01 -1.81724797e+01 6 6.42847010e+01 -4.45021233e+01 3.62437336e+01 | 6.42847010e+01 -4.45021233e+01 3.62437336e+01 7 -3.66057767e+01 3.31428603e+01 6.38914020e+00 | -3.66057767e+01 3.31428603e+01 6.38914020e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTT (Configuration in file "config-Xe-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)) = 72361.6500549 2^p V(r_1,...,r_N) = 72361.6500549 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 -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 | -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 1 4.79523306e+03 3.84563990e+03 -3.27475826e+03 | 4.79523306e+03 3.84563990e+03 -3.27475826e+03 2 3.55289954e+03 -4.45287907e+03 4.65867635e+03 | 3.55289954e+03 -4.45287907e+03 4.65867635e+03 3 -4.51779305e+03 3.77375964e+03 3.18569950e+03 | -4.51779305e+03 3.77375964e+03 3.18569950e+03 4 -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 | -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 5 4.79523306e+03 3.84563990e+03 -3.27475826e+03 | 4.79523306e+03 3.84563990e+03 -3.27475826e+03 6 3.55289954e+03 -4.45287907e+03 4.65867635e+03 | 3.55289954e+03 -4.45287907e+03 4.65867635e+03 7 -4.51779305e+03 3.77375964e+03 3.18569950e+03 | -4.51779305e+03 3.77375964e+03 3.18569950e+03 8 -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 | -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 9 4.79523306e+03 3.84563990e+03 -3.27475826e+03 | 4.79523306e+03 3.84563990e+03 -3.27475826e+03 10 3.55289954e+03 -4.45287907e+03 4.65867635e+03 | 3.55289954e+03 -4.45287907e+03 4.65867635e+03 11 -4.51779305e+03 3.77375964e+03 3.18569950e+03 | -4.51779305e+03 3.77375964e+03 3.18569950e+03 12 -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 | -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 13 4.79523306e+03 3.84563990e+03 -3.27475826e+03 | 4.79523306e+03 3.84563990e+03 -3.27475826e+03 14 3.55289954e+03 -4.45287907e+03 4.65867635e+03 | 3.55289954e+03 -4.45287907e+03 4.65867635e+03 15 -4.51779305e+03 3.77375964e+03 3.18569950e+03 | -4.51779305e+03 3.77375964e+03 3.18569950e+03 16 -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 | -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 17 4.79523306e+03 3.84563990e+03 -3.27475826e+03 | 4.79523306e+03 3.84563990e+03 -3.27475826e+03 18 3.55289954e+03 -4.45287907e+03 4.65867635e+03 | 3.55289954e+03 -4.45287907e+03 4.65867635e+03 19 -4.51779305e+03 3.77375964e+03 3.18569950e+03 | -4.51779305e+03 3.77375964e+03 3.18569950e+03 20 -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 | -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 21 4.79523306e+03 3.84563990e+03 -3.27475826e+03 | 4.79523306e+03 3.84563990e+03 -3.27475826e+03 22 3.55289954e+03 -4.45287907e+03 4.65867635e+03 | 3.55289954e+03 -4.45287907e+03 4.65867635e+03 23 -4.51779305e+03 3.77375964e+03 3.18569950e+03 | -4.51779305e+03 3.77375964e+03 3.18569950e+03 24 -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 | -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 25 4.79523306e+03 3.84563990e+03 -3.27475826e+03 | 4.79523306e+03 3.84563990e+03 -3.27475826e+03 26 3.55289954e+03 -4.45287907e+03 4.65867635e+03 | 3.55289954e+03 -4.45287907e+03 4.65867635e+03 27 -4.51779305e+03 3.77375964e+03 3.18569950e+03 | -4.51779305e+03 3.77375964e+03 3.18569950e+03 28 -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 | -3.83033955e+03 -3.16652047e+03 -4.56961759e+03 29 4.79523306e+03 3.84563990e+03 -3.27475826e+03 | 4.79523306e+03 3.84563990e+03 -3.27475826e+03 30 3.55289954e+03 -4.45287907e+03 4.65867635e+03 | 3.55289954e+03 -4.45287907e+03 4.65867635e+03 31 -4.51779305e+03 3.77375964e+03 3.18569950e+03 | -4.51779305e+03 3.77375964e+03 3.18569950e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTF (Configuration in file "config-Xe-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)) = 7824.90113472 2^p V(r_1,...,r_N) = 7824.90113472 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 1.23210604e+03 4.55040787e+03 -2.21554292e+03 | 1.23210604e+03 4.55040787e+03 -2.21554292e+03 1 -8.13554416e+02 -3.11931546e+03 -1.94706437e+03 | -8.13554416e+02 -3.11931546e+03 -1.94706437e+03 2 1.83868690e+03 -7.21637983e+02 1.36850434e+03 | 1.83868690e+03 -7.21637983e+02 1.36850434e+03 3 -2.25723852e+03 -7.09454430e+02 2.79410295e+03 | -2.25723852e+03 -7.09454430e+02 2.79410295e+03 4 1.23210604e+03 4.55040787e+03 -2.21554292e+03 | 1.23210604e+03 4.55040787e+03 -2.21554292e+03 5 -8.13554416e+02 -3.11931546e+03 -1.94706437e+03 | -8.13554416e+02 -3.11931546e+03 -1.94706437e+03 6 1.83868690e+03 -7.21637983e+02 1.36850434e+03 | 1.83868690e+03 -7.21637983e+02 1.36850434e+03 7 -2.25723852e+03 -7.09454430e+02 2.79410295e+03 | -2.25723852e+03 -7.09454430e+02 2.79410295e+03 8 1.23210604e+03 4.55040787e+03 -2.21554292e+03 | 1.23210604e+03 4.55040787e+03 -2.21554292e+03 9 -8.13554416e+02 -3.11931546e+03 -1.94706437e+03 | -8.13554416e+02 -3.11931546e+03 -1.94706437e+03 10 1.83868690e+03 -7.21637983e+02 1.36850434e+03 | 1.83868690e+03 -7.21637983e+02 1.36850434e+03 11 -2.25723852e+03 -7.09454430e+02 2.79410295e+03 | -2.25723852e+03 -7.09454430e+02 2.79410295e+03 12 1.23210604e+03 4.55040787e+03 -2.21554292e+03 | 1.23210604e+03 4.55040787e+03 -2.21554292e+03 13 -8.13554416e+02 -3.11931546e+03 -1.94706437e+03 | -8.13554416e+02 -3.11931546e+03 -1.94706437e+03 14 1.83868690e+03 -7.21637983e+02 1.36850434e+03 | 1.83868690e+03 -7.21637983e+02 1.36850434e+03 15 -2.25723852e+03 -7.09454430e+02 2.79410295e+03 | -2.25723852e+03 -7.09454430e+02 2.79410295e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFT (Configuration in file "config-Xe-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)) = 11096.150711 2^p V(r_1,...,r_N) = 11096.150711 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 -3.52215672e+03 -3.29471864e+03 2.39384516e+03 | -3.52215672e+03 -3.29471864e+03 2.39384516e+03 1 3.37426800e+03 2.17658555e+03 2.02180270e+03 | 3.37426800e+03 2.17658555e+03 2.02180270e+03 2 3.45478684e+03 -1.94543206e+03 -1.58232044e+03 | 3.45478684e+03 -1.94543206e+03 -1.58232044e+03 3 -3.30689812e+03 3.06356515e+03 -2.83332743e+03 | -3.30689812e+03 3.06356515e+03 -2.83332743e+03 4 -3.52215672e+03 -3.29471864e+03 2.39384516e+03 | -3.52215672e+03 -3.29471864e+03 2.39384516e+03 5 3.37426800e+03 2.17658555e+03 2.02180270e+03 | 3.37426800e+03 2.17658555e+03 2.02180270e+03 6 3.45478684e+03 -1.94543206e+03 -1.58232044e+03 | 3.45478684e+03 -1.94543206e+03 -1.58232044e+03 7 -3.30689812e+03 3.06356515e+03 -2.83332743e+03 | -3.30689812e+03 3.06356515e+03 -2.83332743e+03 8 -3.52215672e+03 -3.29471864e+03 2.39384516e+03 | -3.52215672e+03 -3.29471864e+03 2.39384516e+03 9 3.37426800e+03 2.17658555e+03 2.02180270e+03 | 3.37426800e+03 2.17658555e+03 2.02180270e+03 10 3.45478684e+03 -1.94543206e+03 -1.58232044e+03 | 3.45478684e+03 -1.94543206e+03 -1.58232044e+03 11 -3.30689812e+03 3.06356515e+03 -2.83332743e+03 | -3.30689812e+03 3.06356515e+03 -2.83332743e+03 12 -3.52215672e+03 -3.29471864e+03 2.39384516e+03 | -3.52215672e+03 -3.29471864e+03 2.39384516e+03 13 3.37426800e+03 2.17658555e+03 2.02180270e+03 | 3.37426800e+03 2.17658555e+03 2.02180270e+03 14 3.45478684e+03 -1.94543206e+03 -1.58232044e+03 | 3.45478684e+03 -1.94543206e+03 -1.58232044e+03 15 -3.30689812e+03 3.06356515e+03 -2.83332743e+03 | -3.30689812e+03 3.06356515e+03 -2.83332743e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFF (Configuration in file "config-Xe-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)) = 5466.04269911 2^p V(r_1,...,r_N) = 5466.04269911 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 1.08344104e+03 -2.91829944e+03 -2.26780899e+03 | 1.08344104e+03 -2.91829944e+03 -2.26780899e+03 1 -5.63539141e+02 4.48807917e+03 -3.32069577e+03 | -5.63539141e+02 4.48807917e+03 -3.32069577e+03 2 1.25886152e+03 -3.72603983e+03 3.46639902e+03 | 1.25886152e+03 -3.72603983e+03 3.46639902e+03 3 -1.77876342e+03 2.15626011e+03 2.12210574e+03 | -1.77876342e+03 2.15626011e+03 2.12210574e+03 4 1.08344104e+03 -2.91829944e+03 -2.26780899e+03 | 1.08344104e+03 -2.91829944e+03 -2.26780899e+03 5 -5.63539141e+02 4.48807917e+03 -3.32069577e+03 | -5.63539141e+02 4.48807917e+03 -3.32069577e+03 6 1.25886152e+03 -3.72603983e+03 3.46639902e+03 | 1.25886152e+03 -3.72603983e+03 3.46639902e+03 7 -1.77876342e+03 2.15626011e+03 2.12210574e+03 | -1.77876342e+03 2.15626011e+03 2.12210574e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTT (Configuration in file "config-Xe-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)) = 13008.0617031 2^p V(r_1,...,r_N) = 13008.0617031 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 -1.07446422e+03 -2.36583402e+03 -1.49274227e+03 | -1.07446422e+03 -2.36583402e+03 -1.49274227e+03 1 3.03849710e+03 2.42324541e+03 -3.66237497e+03 | 3.03849710e+03 2.42324541e+03 -3.66237497e+03 2 2.15940917e+03 -3.87131767e+03 2.25509092e+03 | 2.15940917e+03 -3.87131767e+03 2.25509092e+03 3 -4.12344205e+03 3.81390629e+03 2.90002632e+03 | -4.12344205e+03 3.81390629e+03 2.90002632e+03 4 -1.07446422e+03 -2.36583402e+03 -1.49274227e+03 | -1.07446422e+03 -2.36583402e+03 -1.49274227e+03 5 3.03849710e+03 2.42324541e+03 -3.66237497e+03 | 3.03849710e+03 2.42324541e+03 -3.66237497e+03 6 2.15940917e+03 -3.87131767e+03 2.25509092e+03 | 2.15940917e+03 -3.87131767e+03 2.25509092e+03 7 -4.12344205e+03 3.81390629e+03 2.90002632e+03 | -4.12344205e+03 3.81390629e+03 2.90002632e+03 8 -1.07446422e+03 -2.36583402e+03 -1.49274227e+03 | -1.07446422e+03 -2.36583402e+03 -1.49274227e+03 9 3.03849710e+03 2.42324541e+03 -3.66237497e+03 | 3.03849710e+03 2.42324541e+03 -3.66237497e+03 10 2.15940917e+03 -3.87131767e+03 2.25509092e+03 | 2.15940917e+03 -3.87131767e+03 2.25509092e+03 11 -4.12344205e+03 3.81390629e+03 2.90002632e+03 | -4.12344205e+03 3.81390629e+03 2.90002632e+03 12 -1.07446422e+03 -2.36583402e+03 -1.49274227e+03 | -1.07446422e+03 -2.36583402e+03 -1.49274227e+03 13 3.03849710e+03 2.42324541e+03 -3.66237497e+03 | 3.03849710e+03 2.42324541e+03 -3.66237497e+03 14 2.15940917e+03 -3.87131767e+03 2.25509092e+03 | 2.15940917e+03 -3.87131767e+03 2.25509092e+03 15 -4.12344205e+03 3.81390629e+03 2.90002632e+03 | -4.12344205e+03 3.81390629e+03 2.90002632e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTF (Configuration in file "config-Xe-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)) = 4823.1730889 2^p V(r_1,...,r_N) = 4823.1730889 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 -2.01131832e+03 -1.39396077e+03 -3.21684892e+03 | -2.01131832e+03 -1.39396077e+03 -3.21684892e+03 1 1.46573714e+03 -1.67135585e+03 -3.10386126e+03 | 1.46573714e+03 -1.67135585e+03 -3.10386126e+03 2 2.94154061e+03 1.96915065e+03 3.29453896e+03 | 2.94154061e+03 1.96915065e+03 3.29453896e+03 3 -2.39595942e+03 1.09616597e+03 3.02617122e+03 | -2.39595942e+03 1.09616597e+03 3.02617122e+03 4 -2.01131832e+03 -1.39396077e+03 -3.21684892e+03 | -2.01131832e+03 -1.39396077e+03 -3.21684892e+03 5 1.46573714e+03 -1.67135585e+03 -3.10386126e+03 | 1.46573714e+03 -1.67135585e+03 -3.10386126e+03 6 2.94154061e+03 1.96915065e+03 3.29453896e+03 | 2.94154061e+03 1.96915065e+03 3.29453896e+03 7 -2.39595942e+03 1.09616597e+03 3.02617122e+03 | -2.39595942e+03 1.09616597e+03 3.02617122e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FFT (Configuration in file "config-Xe-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)) = 3759.56691997 2^p V(r_1,...,r_N) = 3759.56691997 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 -6.41240102e+02 -5.28976481e+02 2.69702771e+02 | -6.41240102e+02 -5.28976481e+02 2.69702771e+02 1 2.25665075e+03 1.35818312e+03 -2.65763952e+03 | 2.25665075e+03 1.35818312e+03 -2.65763952e+03 2 9.56379102e+02 -1.91170429e+03 6.91912294e+02 | 9.56379102e+02 -1.91170429e+03 6.91912294e+02 3 -2.57178975e+03 1.08249765e+03 1.69602446e+03 | -2.57178975e+03 1.08249765e+03 1.69602446e+03 4 -6.41240102e+02 -5.28976481e+02 2.69702771e+02 | -6.41240102e+02 -5.28976481e+02 2.69702771e+02 5 2.25665075e+03 1.35818312e+03 -2.65763952e+03 | 2.25665075e+03 1.35818312e+03 -2.65763952e+03 6 9.56379102e+02 -1.91170429e+03 6.91912294e+02 | 9.56379102e+02 -1.91170429e+03 6.91912294e+02 7 -2.57178975e+03 1.08249765e+03 1.69602446e+03 | -2.57178975e+03 1.08249765e+03 1.69602446e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = TTT (Configuration in file "config-MoUXe-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)) = 4154.64187444 2^p V(r_1,...,r_N) = 4154.64187444 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 -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 | -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 1 3.33268483e+02 3.01211045e+02 -4.73395399e+02 | 3.33268483e+02 3.01211045e+02 -4.73395399e+02 2 2.57626239e+02 -2.87420875e+02 4.37040644e+02 | 2.57626239e+02 -2.87420875e+02 4.37040644e+02 3 -3.29153957e+02 3.61283596e+02 6.64635922e+02 | -3.29153957e+02 3.61283596e+02 6.64635922e+02 4 -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 | -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 5 3.33268483e+02 3.01211045e+02 -4.73395399e+02 | 3.33268483e+02 3.01211045e+02 -4.73395399e+02 6 2.57626239e+02 -2.87420875e+02 4.37040644e+02 | 2.57626239e+02 -2.87420875e+02 4.37040644e+02 7 -3.29153957e+02 3.61283596e+02 6.64635922e+02 | -3.29153957e+02 3.61283596e+02 6.64635922e+02 8 -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 | -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 9 3.33268483e+02 3.01211045e+02 -4.73395399e+02 | 3.33268483e+02 3.01211045e+02 -4.73395399e+02 10 2.57626239e+02 -2.87420875e+02 4.37040644e+02 | 2.57626239e+02 -2.87420875e+02 4.37040644e+02 11 -3.29153957e+02 3.61283596e+02 6.64635922e+02 | -3.29153957e+02 3.61283596e+02 6.64635922e+02 12 -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 | -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 13 3.33268483e+02 3.01211045e+02 -4.73395399e+02 | 3.33268483e+02 3.01211045e+02 -4.73395399e+02 14 2.57626239e+02 -2.87420875e+02 4.37040644e+02 | 2.57626239e+02 -2.87420875e+02 4.37040644e+02 15 -3.29153957e+02 3.61283596e+02 6.64635922e+02 | -3.29153957e+02 3.61283596e+02 6.64635922e+02 16 -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 | -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 17 3.33268483e+02 3.01211045e+02 -4.73395399e+02 | 3.33268483e+02 3.01211045e+02 -4.73395399e+02 18 2.57626239e+02 -2.87420875e+02 4.37040644e+02 | 2.57626239e+02 -2.87420875e+02 4.37040644e+02 19 -3.29153957e+02 3.61283596e+02 6.64635922e+02 | -3.29153957e+02 3.61283596e+02 6.64635922e+02 20 -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 | -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 21 3.33268483e+02 3.01211045e+02 -4.73395399e+02 | 3.33268483e+02 3.01211045e+02 -4.73395399e+02 22 2.57626239e+02 -2.87420875e+02 4.37040644e+02 | 2.57626239e+02 -2.87420875e+02 4.37040644e+02 23 -3.29153957e+02 3.61283596e+02 6.64635922e+02 | -3.29153957e+02 3.61283596e+02 6.64635922e+02 24 -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 | -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 25 3.33268483e+02 3.01211045e+02 -4.73395399e+02 | 3.33268483e+02 3.01211045e+02 -4.73395399e+02 26 2.57626239e+02 -2.87420875e+02 4.37040644e+02 | 2.57626239e+02 -2.87420875e+02 4.37040644e+02 27 -3.29153957e+02 3.61283596e+02 6.64635922e+02 | -3.29153957e+02 3.61283596e+02 6.64635922e+02 28 -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 | -2.61740766e+02 -3.75073765e+02 -6.28281167e+02 29 3.33268483e+02 3.01211045e+02 -4.73395399e+02 | 3.33268483e+02 3.01211045e+02 -4.73395399e+02 30 2.57626239e+02 -2.87420875e+02 4.37040644e+02 | 2.57626239e+02 -2.87420875e+02 4.37040644e+02 31 -3.29153957e+02 3.61283596e+02 6.64635922e+02 | -3.29153957e+02 3.61283596e+02 6.64635922e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = TTF (Configuration in file "config-MoUXe-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)) = 680.199167861 2^p V(r_1,...,r_N) = 680.199167861 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 -2.60234347e+01 -2.36513089e+01 -8.83899967e+01 | -2.60234347e+01 -2.36513089e+01 -8.83899967e+01 1 2.39507817e+02 -1.60478171e+02 -5.33751413e+02 | 2.39507817e+02 -1.60478171e+02 -5.33751413e+02 2 2.31671305e+00 2.01599152e+02 3.16183672e+02 | 2.31671305e+00 2.01599152e+02 3.16183672e+02 3 -2.15801096e+02 -1.74696720e+01 3.05957738e+02 | -2.15801096e+02 -1.74696720e+01 3.05957738e+02 4 -2.60234347e+01 -2.36513089e+01 -8.83899967e+01 | -2.60234347e+01 -2.36513089e+01 -8.83899967e+01 5 2.39507817e+02 -1.60478171e+02 -5.33751413e+02 | 2.39507817e+02 -1.60478171e+02 -5.33751413e+02 6 2.31671305e+00 2.01599152e+02 3.16183672e+02 | 2.31671305e+00 2.01599152e+02 3.16183672e+02 7 -2.15801096e+02 -1.74696720e+01 3.05957738e+02 | -2.15801096e+02 -1.74696720e+01 3.05957738e+02 8 -2.60234347e+01 -2.36513089e+01 -8.83899967e+01 | -2.60234347e+01 -2.36513089e+01 -8.83899967e+01 9 2.39507817e+02 -1.60478171e+02 -5.33751413e+02 | 2.39507817e+02 -1.60478171e+02 -5.33751413e+02 10 2.31671305e+00 2.01599152e+02 3.16183672e+02 | 2.31671305e+00 2.01599152e+02 3.16183672e+02 11 -2.15801096e+02 -1.74696720e+01 3.05957738e+02 | -2.15801096e+02 -1.74696720e+01 3.05957738e+02 12 -2.60234347e+01 -2.36513089e+01 -8.83899967e+01 | -2.60234347e+01 -2.36513089e+01 -8.83899967e+01 13 2.39507817e+02 -1.60478171e+02 -5.33751413e+02 | 2.39507817e+02 -1.60478171e+02 -5.33751413e+02 14 2.31671305e+00 2.01599152e+02 3.16183672e+02 | 2.31671305e+00 2.01599152e+02 3.16183672e+02 15 -2.15801096e+02 -1.74696720e+01 3.05957738e+02 | -2.15801096e+02 -1.74696720e+01 3.05957738e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = TFT (Configuration in file "config-MoUXe-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)) = 1199.88747199 2^p V(r_1,...,r_N) = 1199.88747199 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 -2.24526307e+02 -3.46502889e+02 -7.83464320e+01 | -2.24526307e+02 -3.46502889e+02 -7.83464320e+01 1 1.79022197e+02 5.55916606e+02 -1.75100837e+02 | 1.79022197e+02 5.55916606e+02 -1.75100837e+02 2 7.01030935e+01 -3.50144485e+02 1.85020260e+02 | 7.01030935e+01 -3.50144485e+02 1.85020260e+02 3 -2.45989835e+01 1.40730769e+02 6.84270085e+01 | -2.45989835e+01 1.40730769e+02 6.84270085e+01 4 -2.24526307e+02 -3.46502889e+02 -7.83464320e+01 | -2.24526307e+02 -3.46502889e+02 -7.83464320e+01 5 1.79022197e+02 5.55916606e+02 -1.75100837e+02 | 1.79022197e+02 5.55916606e+02 -1.75100837e+02 6 7.01030935e+01 -3.50144485e+02 1.85020260e+02 | 7.01030935e+01 -3.50144485e+02 1.85020260e+02 7 -2.45989835e+01 1.40730769e+02 6.84270085e+01 | -2.45989835e+01 1.40730769e+02 6.84270085e+01 8 -2.24526307e+02 -3.46502889e+02 -7.83464320e+01 | -2.24526307e+02 -3.46502889e+02 -7.83464320e+01 9 1.79022197e+02 5.55916606e+02 -1.75100837e+02 | 1.79022197e+02 5.55916606e+02 -1.75100837e+02 10 7.01030935e+01 -3.50144485e+02 1.85020260e+02 | 7.01030935e+01 -3.50144485e+02 1.85020260e+02 11 -2.45989835e+01 1.40730769e+02 6.84270085e+01 | -2.45989835e+01 1.40730769e+02 6.84270085e+01 12 -2.24526307e+02 -3.46502889e+02 -7.83464320e+01 | -2.24526307e+02 -3.46502889e+02 -7.83464320e+01 13 1.79022197e+02 5.55916606e+02 -1.75100837e+02 | 1.79022197e+02 5.55916606e+02 -1.75100837e+02 14 7.01030935e+01 -3.50144485e+02 1.85020260e+02 | 7.01030935e+01 -3.50144485e+02 1.85020260e+02 15 -2.45989835e+01 1.40730769e+02 6.84270085e+01 | -2.45989835e+01 1.40730769e+02 6.84270085e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = TFF (Configuration in file "config-MoUXe-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)) = 614.284815689 2^p V(r_1,...,r_N) = 614.284815689 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 -3.16049634e+02 -6.67166832e+02 -2.21719540e+02 | -3.16049634e+02 -6.67166832e+02 -2.21719540e+02 1 3.34911941e+02 7.86870003e+02 -4.68435698e+02 | 3.34911941e+02 7.86870003e+02 -4.68435698e+02 2 1.61523799e+02 -6.72170292e+02 3.97823682e+02 | 1.61523799e+02 -6.72170292e+02 3.97823682e+02 3 -1.80386106e+02 5.52467121e+02 2.92331556e+02 | -1.80386106e+02 5.52467121e+02 2.92331556e+02 4 -3.16049634e+02 -6.67166832e+02 -2.21719540e+02 | -3.16049634e+02 -6.67166832e+02 -2.21719540e+02 5 3.34911941e+02 7.86870003e+02 -4.68435698e+02 | 3.34911941e+02 7.86870003e+02 -4.68435698e+02 6 1.61523799e+02 -6.72170292e+02 3.97823682e+02 | 1.61523799e+02 -6.72170292e+02 3.97823682e+02 7 -1.80386106e+02 5.52467121e+02 2.92331556e+02 | -1.80386106e+02 5.52467121e+02 2.92331556e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = FTT (Configuration in file "config-MoUXe-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)) = 1886.27154952 2^p V(r_1,...,r_N) = 1886.27154952 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 -4.42980017e+02 -3.90172166e+02 -7.88105815e+00 | -4.42980017e+02 -3.90172166e+02 -7.88105815e+00 1 4.47860658e+02 7.47740963e+02 -1.58374971e+01 | 4.47860658e+02 7.47740963e+02 -1.58374971e+01 2 3.28791601e+02 -5.46370685e+02 1.09018926e+01 | 3.28791601e+02 -5.46370685e+02 1.09018926e+01 3 -3.33672242e+02 1.88801888e+02 1.28166626e+01 | -3.33672242e+02 1.88801888e+02 1.28166626e+01 4 -4.42980017e+02 -3.90172166e+02 -7.88105815e+00 | -4.42980017e+02 -3.90172166e+02 -7.88105815e+00 5 4.47860658e+02 7.47740963e+02 -1.58374971e+01 | 4.47860658e+02 7.47740963e+02 -1.58374971e+01 6 3.28791601e+02 -5.46370685e+02 1.09018926e+01 | 3.28791601e+02 -5.46370685e+02 1.09018926e+01 7 -3.33672242e+02 1.88801888e+02 1.28166626e+01 | -3.33672242e+02 1.88801888e+02 1.28166626e+01 8 -4.42980017e+02 -3.90172166e+02 -7.88105815e+00 | -4.42980017e+02 -3.90172166e+02 -7.88105815e+00 9 4.47860658e+02 7.47740963e+02 -1.58374971e+01 | 4.47860658e+02 7.47740963e+02 -1.58374971e+01 10 3.28791601e+02 -5.46370685e+02 1.09018926e+01 | 3.28791601e+02 -5.46370685e+02 1.09018926e+01 11 -3.33672242e+02 1.88801888e+02 1.28166626e+01 | -3.33672242e+02 1.88801888e+02 1.28166626e+01 12 -4.42980017e+02 -3.90172166e+02 -7.88105815e+00 | -4.42980017e+02 -3.90172166e+02 -7.88105815e+00 13 4.47860658e+02 7.47740963e+02 -1.58374971e+01 | 4.47860658e+02 7.47740963e+02 -1.58374971e+01 14 3.28791601e+02 -5.46370685e+02 1.09018926e+01 | 3.28791601e+02 -5.46370685e+02 1.09018926e+01 15 -3.33672242e+02 1.88801888e+02 1.28166626e+01 | -3.33672242e+02 1.88801888e+02 1.28166626e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = FTF (Configuration in file "config-MoUXe-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)) = 650.309106546 2^p V(r_1,...,r_N) = 650.309106546 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 -4.19184436e+02 -3.07559864e+02 -3.61153931e+02 | -4.19184436e+02 -3.07559864e+02 -3.61153931e+02 1 3.44514881e+02 3.45757118e+02 -8.59694956e+01 | 3.44514881e+02 3.45757118e+02 -8.59694956e+01 2 2.70878576e+02 -2.06303348e+02 5.59968052e+01 | 2.70878576e+02 -2.06303348e+02 5.59968052e+01 3 -1.96209022e+02 1.68106094e+02 3.91126621e+02 | -1.96209022e+02 1.68106094e+02 3.91126621e+02 4 -4.19184436e+02 -3.07559864e+02 -3.61153931e+02 | -4.19184436e+02 -3.07559864e+02 -3.61153931e+02 5 3.44514881e+02 3.45757118e+02 -8.59694956e+01 | 3.44514881e+02 3.45757118e+02 -8.59694956e+01 6 2.70878576e+02 -2.06303348e+02 5.59968052e+01 | 2.70878576e+02 -2.06303348e+02 5.59968052e+01 7 -1.96209022e+02 1.68106094e+02 3.91126621e+02 | -1.96209022e+02 1.68106094e+02 3.91126621e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = FFT (Configuration in file "config-MoUXe-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)) = 421.182187738 2^p V(r_1,...,r_N) = 421.182187738 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 -2.14142488e+02 -3.11569520e+02 1.11057805e+00 | -2.14142488e+02 -3.11569520e+02 1.11057805e+00 1 2.12540510e+02 5.58336741e+02 -2.11895034e+02 | 2.12540510e+02 5.58336741e+02 -2.11895034e+02 2 3.36631446e+01 -3.10855764e+02 1.96577919e+02 | 3.36631446e+01 -3.10855764e+02 1.96577919e+02 3 -3.20611662e+01 6.40885429e+01 1.42065372e+01 | -3.20611662e+01 6.40885429e+01 1.42065372e+01 4 -2.14142488e+02 -3.11569520e+02 1.11057805e+00 | -2.14142488e+02 -3.11569520e+02 1.11057805e+00 5 2.12540510e+02 5.58336741e+02 -2.11895034e+02 | 2.12540510e+02 5.58336741e+02 -2.11895034e+02 6 3.36631446e+01 -3.10855764e+02 1.96577919e+02 | 3.36631446e+01 -3.10855764e+02 1.96577919e+02 7 -3.20611662e+01 6.40885429e+01 1.42065372e+01 | -3.20611662e+01 6.40885429e+01 1.42065372e+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.