!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -160.84539750927397 2^p V(r_1,...,r_N) = -160.8453975092739 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 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 | 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 1 -1.28382780e+01 1.75452915e+01 -5.15440390e+00 | -1.28382780e+01 1.75452915e+01 -5.15440390e+00 2 -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 | -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 3 4.09313805e+00 -1.74531800e+00 6.67299491e+00 | 4.09313805e+00 -1.74531800e+00 6.67299491e+00 4 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 | 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 5 -1.28382780e+01 1.75452915e+01 -5.15440390e+00 | -1.28382780e+01 1.75452915e+01 -5.15440390e+00 6 -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 | -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 7 4.09313805e+00 -1.74531800e+00 6.67299491e+00 | 4.09313805e+00 -1.74531800e+00 6.67299491e+00 8 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 | 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 9 -1.28382780e+01 1.75452915e+01 -5.15440390e+00 | -1.28382780e+01 1.75452915e+01 -5.15440390e+00 10 -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 | -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 11 4.09313805e+00 -1.74531800e+00 6.67299491e+00 | 4.09313805e+00 -1.74531800e+00 6.67299491e+00 12 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 | 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 13 -1.28382780e+01 1.75452915e+01 -5.15440390e+00 | -1.28382780e+01 1.75452915e+01 -5.15440390e+00 14 -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 | -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 15 4.09313805e+00 -1.74531800e+00 6.67299491e+00 | 4.09313805e+00 -1.74531800e+00 6.67299491e+00 16 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 | 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 17 -1.28382780e+01 1.75452915e+01 -5.15440390e+00 | -1.28382780e+01 1.75452915e+01 -5.15440390e+00 18 -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 | -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 19 4.09313805e+00 -1.74531800e+00 6.67299491e+00 | 4.09313805e+00 -1.74531800e+00 6.67299491e+00 20 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 | 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 21 -1.28382780e+01 1.75452915e+01 -5.15440390e+00 | -1.28382780e+01 1.75452915e+01 -5.15440390e+00 22 -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 | -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 23 4.09313805e+00 -1.74531800e+00 6.67299491e+00 | 4.09313805e+00 -1.74531800e+00 6.67299491e+00 24 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 | 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 25 -1.28382780e+01 1.75452915e+01 -5.15440390e+00 | -1.28382780e+01 1.75452915e+01 -5.15440390e+00 26 -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 | -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 27 4.09313805e+00 -1.74531800e+00 6.67299491e+00 | 4.09313805e+00 -1.74531800e+00 6.67299491e+00 28 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 | 1.29135268e+01 -1.57938685e+01 -1.51604206e+00 29 -1.28382780e+01 1.75452915e+01 -5.15440390e+00 | -1.28382780e+01 1.75452915e+01 -5.15440390e+00 30 -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 | -4.16838685e+00 -6.10496010e-03 -2.54894167e-03 31 4.09313805e+00 -1.74531800e+00 6.67299491e+00 | 4.09313805e+00 -1.74531800e+00 6.67299491e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.867905993709034 2^p V(r_1,...,r_N) = 31.867905993709485 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 1.66323674e+02 1.48822300e+02 -4.13431545e+01 | 1.66323674e+02 1.48822300e+02 -4.13431545e+01 1 -1.56641510e+02 -1.41269224e+02 -8.03229915e+01 | -1.56641510e+02 -1.41269224e+02 -8.03229915e+01 2 -3.11388755e+01 2.17534322e+01 -2.63005447e+01 | -3.11388755e+01 2.17534322e+01 -2.63005447e+01 3 2.14567108e+01 -2.93065082e+01 1.47966691e+02 | 2.14567108e+01 -2.93065082e+01 1.47966691e+02 4 1.66323674e+02 1.48822300e+02 -4.13431545e+01 | 1.66323674e+02 1.48822300e+02 -4.13431545e+01 5 -1.56641510e+02 -1.41269224e+02 -8.03229915e+01 | -1.56641510e+02 -1.41269224e+02 -8.03229915e+01 6 -3.11388755e+01 2.17534322e+01 -2.63005447e+01 | -3.11388755e+01 2.17534322e+01 -2.63005447e+01 7 2.14567108e+01 -2.93065082e+01 1.47966691e+02 | 2.14567108e+01 -2.93065082e+01 1.47966691e+02 8 1.66323674e+02 1.48822300e+02 -4.13431545e+01 | 1.66323674e+02 1.48822300e+02 -4.13431545e+01 9 -1.56641510e+02 -1.41269224e+02 -8.03229915e+01 | -1.56641510e+02 -1.41269224e+02 -8.03229915e+01 10 -3.11388755e+01 2.17534322e+01 -2.63005447e+01 | -3.11388755e+01 2.17534322e+01 -2.63005447e+01 11 2.14567108e+01 -2.93065082e+01 1.47966691e+02 | 2.14567108e+01 -2.93065082e+01 1.47966691e+02 12 1.66323674e+02 1.48822300e+02 -4.13431545e+01 | 1.66323674e+02 1.48822300e+02 -4.13431545e+01 13 -1.56641510e+02 -1.41269224e+02 -8.03229915e+01 | -1.56641510e+02 -1.41269224e+02 -8.03229915e+01 14 -3.11388755e+01 2.17534322e+01 -2.63005447e+01 | -3.11388755e+01 2.17534322e+01 -2.63005447e+01 15 2.14567108e+01 -2.93065082e+01 1.47966691e+02 | 2.14567108e+01 -2.93065082e+01 1.47966691e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.59436530353788 2^p V(r_1,...,r_N) = -15.59436530353793 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 -3.32995181e+01 -5.55597096e+01 1.04678889e+01 | -3.32995181e+01 -5.55597096e+01 1.04678889e+01 1 3.84803232e+01 7.06268597e+01 5.23894018e+01 | 3.84803232e+01 7.06268597e+01 5.23894018e+01 2 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 | 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 3 -5.14971443e+01 4.73154436e+01 -4.21304892e+01 | -5.14971443e+01 4.73154436e+01 -4.21304892e+01 4 -3.32995181e+01 -5.55597096e+01 1.04678889e+01 | -3.32995181e+01 -5.55597096e+01 1.04678889e+01 5 3.84803232e+01 7.06268597e+01 5.23894018e+01 | 3.84803232e+01 7.06268597e+01 5.23894018e+01 6 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 | 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 7 -5.14971443e+01 4.73154436e+01 -4.21304892e+01 | -5.14971443e+01 4.73154436e+01 -4.21304892e+01 8 -3.32995181e+01 -5.55597096e+01 1.04678889e+01 | -3.32995181e+01 -5.55597096e+01 1.04678889e+01 9 3.84803232e+01 7.06268597e+01 5.23894018e+01 | 3.84803232e+01 7.06268597e+01 5.23894018e+01 10 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 | 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 11 -5.14971443e+01 4.73154436e+01 -4.21304892e+01 | -5.14971443e+01 4.73154436e+01 -4.21304892e+01 12 -3.32995181e+01 -5.55597096e+01 1.04678889e+01 | -3.32995181e+01 -5.55597096e+01 1.04678889e+01 13 3.84803232e+01 7.06268597e+01 5.23894018e+01 | 3.84803232e+01 7.06268597e+01 5.23894018e+01 14 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 | 4.63163392e+01 -6.23825936e+01 -2.07268015e+01 15 -5.14971443e+01 4.73154436e+01 -4.21304892e+01 | -5.14971443e+01 4.73154436e+01 -4.21304892e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -20.1488121195878 2^p V(r_1,...,r_N) = -20.14881211958783 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 -4.41363619e+01 -2.11912423e+01 -1.23822164e+01 | -4.41363619e+01 -2.11912423e+01 -1.23822164e+01 1 4.26837828e+01 1.18398856e+01 -1.41483130e+01 | 4.26837828e+01 1.18398856e+01 -1.41483130e+01 2 -2.59637251e+01 -1.69545951e+01 3.05410542e+00 | -2.59637251e+01 -1.69545951e+01 3.05410542e+00 3 2.74163042e+01 2.63059518e+01 2.34764240e+01 | 2.74163042e+01 2.63059518e+01 2.34764240e+01 4 -4.41363619e+01 -2.11912423e+01 -1.23822164e+01 | -4.41363619e+01 -2.11912423e+01 -1.23822164e+01 5 4.26837828e+01 1.18398856e+01 -1.41483130e+01 | 4.26837828e+01 1.18398856e+01 -1.41483130e+01 6 -2.59637251e+01 -1.69545951e+01 3.05410542e+00 | -2.59637251e+01 -1.69545951e+01 3.05410542e+00 7 2.74163042e+01 2.63059518e+01 2.34764240e+01 | 2.74163042e+01 2.63059518e+01 2.34764240e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.956954175019057 2^p V(r_1,...,r_N) = 30.956954175018364 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 5.08961118e+01 1.63616297e+01 -5.52031547e+01 | 5.08961118e+01 1.63616297e+01 -5.52031547e+01 1 6.61641329e+01 -1.59138373e+02 1.94615339e+02 | 6.61641329e+01 -1.59138373e+02 1.94615339e+02 2 -1.88602244e+00 1.95930345e+02 -2.23722618e+02 | -1.88602244e+00 1.95930345e+02 -2.23722618e+02 3 -1.15174222e+02 -5.31536016e+01 8.43104334e+01 | -1.15174222e+02 -5.31536016e+01 8.43104334e+01 4 5.08961118e+01 1.63616297e+01 -5.52031547e+01 | 5.08961118e+01 1.63616297e+01 -5.52031547e+01 5 6.61641329e+01 -1.59138373e+02 1.94615339e+02 | 6.61641329e+01 -1.59138373e+02 1.94615339e+02 6 -1.88602244e+00 1.95930345e+02 -2.23722618e+02 | -1.88602244e+00 1.95930345e+02 -2.23722618e+02 7 -1.15174222e+02 -5.31536016e+01 8.43104334e+01 | -1.15174222e+02 -5.31536016e+01 8.43104334e+01 8 5.08961118e+01 1.63616297e+01 -5.52031547e+01 | 5.08961118e+01 1.63616297e+01 -5.52031547e+01 9 6.61641329e+01 -1.59138373e+02 1.94615339e+02 | 6.61641329e+01 -1.59138373e+02 1.94615339e+02 10 -1.88602244e+00 1.95930345e+02 -2.23722618e+02 | -1.88602244e+00 1.95930345e+02 -2.23722618e+02 11 -1.15174222e+02 -5.31536016e+01 8.43104334e+01 | -1.15174222e+02 -5.31536016e+01 8.43104334e+01 12 5.08961118e+01 1.63616297e+01 -5.52031547e+01 | 5.08961118e+01 1.63616297e+01 -5.52031547e+01 13 6.61641329e+01 -1.59138373e+02 1.94615339e+02 | 6.61641329e+01 -1.59138373e+02 1.94615339e+02 14 -1.88602244e+00 1.95930345e+02 -2.23722618e+02 | -1.88602244e+00 1.95930345e+02 -2.23722618e+02 15 -1.15174222e+02 -5.31536016e+01 8.43104334e+01 | -1.15174222e+02 -5.31536016e+01 8.43104334e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 202.9751387392438 2^p V(r_1,...,r_N) = 202.9751387392447 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 -3.87547310e+02 -7.91526614e+01 -2.36396869e+02 | -3.87547310e+02 -7.91526614e+01 -2.36396869e+02 1 3.31343518e+02 -7.19274880e+01 -4.35590581e+02 | 3.31343518e+02 -7.19274880e+01 -4.35590581e+02 2 1.48557641e+02 -4.47348762e+02 4.08511781e+02 | 1.48557641e+02 -4.47348762e+02 4.08511781e+02 3 -9.23538483e+01 5.98428912e+02 2.63475669e+02 | -9.23538483e+01 5.98428912e+02 2.63475669e+02 4 -3.87547310e+02 -7.91526614e+01 -2.36396869e+02 | -3.87547310e+02 -7.91526614e+01 -2.36396869e+02 5 3.31343518e+02 -7.19274880e+01 -4.35590581e+02 | 3.31343518e+02 -7.19274880e+01 -4.35590581e+02 6 1.48557641e+02 -4.47348762e+02 4.08511781e+02 | 1.48557641e+02 -4.47348762e+02 4.08511781e+02 7 -9.23538483e+01 5.98428912e+02 2.63475669e+02 | -9.23538483e+01 5.98428912e+02 2.63475669e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 133.93867959187094 2^p V(r_1,...,r_N) = 133.93867959187114 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 -3.55760996e+01 -1.89955943e+02 3.01724738e+02 | -3.55760996e+01 -1.89955943e+02 3.01724738e+02 1 1.08980827e+02 1.32257927e+02 6.97488496e+01 | 1.08980827e+02 1.32257927e+02 6.97488496e+01 2 7.79134638e+01 -2.03143197e+02 -3.18688239e+02 | 7.79134638e+01 -2.03143197e+02 -3.18688239e+02 3 -1.51318192e+02 2.60841214e+02 -5.27853484e+01 | -1.51318192e+02 2.60841214e+02 -5.27853484e+01 4 -3.55760996e+01 -1.89955943e+02 3.01724738e+02 | -3.55760996e+01 -1.89955943e+02 3.01724738e+02 5 1.08980827e+02 1.32257927e+02 6.97488496e+01 | 1.08980827e+02 1.32257927e+02 6.97488496e+01 6 7.79134638e+01 -2.03143197e+02 -3.18688239e+02 | 7.79134638e+01 -2.03143197e+02 -3.18688239e+02 7 -1.51318192e+02 2.60841214e+02 -5.27853484e+01 | -1.51318192e+02 2.60841214e+02 -5.27853484e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 587.6687873230286 2^p V(r_1,...,r_N) = 587.6687873230276 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 -3.00442379e+01 5.60990157e+01 3.58294935e+01 | -3.00442379e+01 5.60990157e+01 3.58294935e+01 1 8.69886920e+01 -6.80817138e+01 1.49066204e+01 | 8.69886920e+01 -6.80817138e+01 1.49066204e+01 2 4.32449185e+01 -2.83150522e+01 1.73900823e+01 | 4.32449185e+01 -2.83150522e+01 1.73900823e+01 3 -1.00189373e+02 4.02977503e+01 -6.81261962e+01 | -1.00189373e+02 4.02977503e+01 -6.81261962e+01 4 -3.00442379e+01 5.60990157e+01 3.58294935e+01 | -3.00442379e+01 5.60990157e+01 3.58294935e+01 5 8.69886920e+01 -6.80817138e+01 1.49066204e+01 | 8.69886920e+01 -6.80817138e+01 1.49066204e+01 6 4.32449185e+01 -2.83150522e+01 1.73900823e+01 | 4.32449185e+01 -2.83150522e+01 1.73900823e+01 7 -1.00189373e+02 4.02977503e+01 -6.81261962e+01 | -1.00189373e+02 4.02977503e+01 -6.81261962e+01 8 -3.00442379e+01 5.60990157e+01 3.58294935e+01 | -3.00442379e+01 5.60990157e+01 3.58294935e+01 9 8.69886920e+01 -6.80817138e+01 1.49066204e+01 | 8.69886920e+01 -6.80817138e+01 1.49066204e+01 10 4.32449185e+01 -2.83150522e+01 1.73900823e+01 | 4.32449185e+01 -2.83150522e+01 1.73900823e+01 11 -1.00189373e+02 4.02977503e+01 -6.81261962e+01 | -1.00189373e+02 4.02977503e+01 -6.81261962e+01 12 -3.00442379e+01 5.60990157e+01 3.58294935e+01 | -3.00442379e+01 5.60990157e+01 3.58294935e+01 13 8.69886920e+01 -6.80817138e+01 1.49066204e+01 | 8.69886920e+01 -6.80817138e+01 1.49066204e+01 14 4.32449185e+01 -2.83150522e+01 1.73900823e+01 | 4.32449185e+01 -2.83150522e+01 1.73900823e+01 15 -1.00189373e+02 4.02977503e+01 -6.81261962e+01 | -1.00189373e+02 4.02977503e+01 -6.81261962e+01 16 -3.00442379e+01 5.60990157e+01 3.58294935e+01 | -3.00442379e+01 5.60990157e+01 3.58294935e+01 17 8.69886920e+01 -6.80817138e+01 1.49066204e+01 | 8.69886920e+01 -6.80817138e+01 1.49066204e+01 18 4.32449185e+01 -2.83150522e+01 1.73900823e+01 | 4.32449185e+01 -2.83150522e+01 1.73900823e+01 19 -1.00189373e+02 4.02977503e+01 -6.81261962e+01 | -1.00189373e+02 4.02977503e+01 -6.81261962e+01 20 -3.00442379e+01 5.60990157e+01 3.58294935e+01 | -3.00442379e+01 5.60990157e+01 3.58294935e+01 21 8.69886920e+01 -6.80817138e+01 1.49066204e+01 | 8.69886920e+01 -6.80817138e+01 1.49066204e+01 22 4.32449185e+01 -2.83150522e+01 1.73900823e+01 | 4.32449185e+01 -2.83150522e+01 1.73900823e+01 23 -1.00189373e+02 4.02977503e+01 -6.81261962e+01 | -1.00189373e+02 4.02977503e+01 -6.81261962e+01 24 -3.00442379e+01 5.60990157e+01 3.58294935e+01 | -3.00442379e+01 5.60990157e+01 3.58294935e+01 25 8.69886920e+01 -6.80817138e+01 1.49066204e+01 | 8.69886920e+01 -6.80817138e+01 1.49066204e+01 26 4.32449185e+01 -2.83150522e+01 1.73900823e+01 | 4.32449185e+01 -2.83150522e+01 1.73900823e+01 27 -1.00189373e+02 4.02977503e+01 -6.81261962e+01 | -1.00189373e+02 4.02977503e+01 -6.81261962e+01 28 -3.00442379e+01 5.60990157e+01 3.58294935e+01 | -3.00442379e+01 5.60990157e+01 3.58294935e+01 29 8.69886920e+01 -6.80817138e+01 1.49066204e+01 | 8.69886920e+01 -6.80817138e+01 1.49066204e+01 30 4.32449185e+01 -2.83150522e+01 1.73900823e+01 | 4.32449185e+01 -2.83150522e+01 1.73900823e+01 31 -1.00189373e+02 4.02977503e+01 -6.81261962e+01 | -1.00189373e+02 4.02977503e+01 -6.81261962e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 863.9328290914661 2^p V(r_1,...,r_N) = 863.9328290914656 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 3.99904855e+02 -5.29225327e+01 -5.21336430e+02 | 3.99904855e+02 -5.29225327e+01 -5.21336430e+02 1 -8.03523146e+01 -1.60740378e+02 -1.17060534e+02 | -8.03523146e+01 -1.60740378e+02 -1.17060534e+02 2 -2.37700846e+02 4.03481825e+02 2.88081927e+02 | -2.37700846e+02 4.03481825e+02 2.88081927e+02 3 -8.18516949e+01 -1.89818914e+02 3.50315038e+02 | -8.18516949e+01 -1.89818914e+02 3.50315038e+02 4 3.99904855e+02 -5.29225327e+01 -5.21336430e+02 | 3.99904855e+02 -5.29225327e+01 -5.21336430e+02 5 -8.03523146e+01 -1.60740378e+02 -1.17060534e+02 | -8.03523146e+01 -1.60740378e+02 -1.17060534e+02 6 -2.37700846e+02 4.03481825e+02 2.88081927e+02 | -2.37700846e+02 4.03481825e+02 2.88081927e+02 7 -8.18516949e+01 -1.89818914e+02 3.50315038e+02 | -8.18516949e+01 -1.89818914e+02 3.50315038e+02 8 3.99904855e+02 -5.29225327e+01 -5.21336430e+02 | 3.99904855e+02 -5.29225327e+01 -5.21336430e+02 9 -8.03523146e+01 -1.60740378e+02 -1.17060534e+02 | -8.03523146e+01 -1.60740378e+02 -1.17060534e+02 10 -2.37700846e+02 4.03481825e+02 2.88081927e+02 | -2.37700846e+02 4.03481825e+02 2.88081927e+02 11 -8.18516949e+01 -1.89818914e+02 3.50315038e+02 | -8.18516949e+01 -1.89818914e+02 3.50315038e+02 12 3.99904855e+02 -5.29225327e+01 -5.21336430e+02 | 3.99904855e+02 -5.29225327e+01 -5.21336430e+02 13 -8.03523146e+01 -1.60740378e+02 -1.17060534e+02 | -8.03523146e+01 -1.60740378e+02 -1.17060534e+02 14 -2.37700846e+02 4.03481825e+02 2.88081927e+02 | -2.37700846e+02 4.03481825e+02 2.88081927e+02 15 -8.18516949e+01 -1.89818914e+02 3.50315038e+02 | -8.18516949e+01 -1.89818914e+02 3.50315038e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 490.45951746716077 2^p V(r_1,...,r_N) = 490.45951746716173 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 -8.76810729e+01 7.12245988e+01 6.66541874e+01 | -8.76810729e+01 7.12245988e+01 6.66541874e+01 1 9.93767611e+01 1.83297316e+02 2.97300370e+02 | 9.93767611e+01 1.83297316e+02 2.97300370e+02 2 1.47326134e+01 -3.07384816e+02 -2.34027314e+02 | 1.47326134e+01 -3.07384816e+02 -2.34027314e+02 3 -2.64283016e+01 5.28629013e+01 -1.29927243e+02 | -2.64283016e+01 5.28629013e+01 -1.29927243e+02 4 -8.76810729e+01 7.12245988e+01 6.66541874e+01 | -8.76810729e+01 7.12245988e+01 6.66541874e+01 5 9.93767611e+01 1.83297316e+02 2.97300370e+02 | 9.93767611e+01 1.83297316e+02 2.97300370e+02 6 1.47326134e+01 -3.07384816e+02 -2.34027314e+02 | 1.47326134e+01 -3.07384816e+02 -2.34027314e+02 7 -2.64283016e+01 5.28629013e+01 -1.29927243e+02 | -2.64283016e+01 5.28629013e+01 -1.29927243e+02 8 -8.76810729e+01 7.12245988e+01 6.66541874e+01 | -8.76810729e+01 7.12245988e+01 6.66541874e+01 9 9.93767611e+01 1.83297316e+02 2.97300370e+02 | 9.93767611e+01 1.83297316e+02 2.97300370e+02 10 1.47326134e+01 -3.07384816e+02 -2.34027314e+02 | 1.47326134e+01 -3.07384816e+02 -2.34027314e+02 11 -2.64283016e+01 5.28629013e+01 -1.29927243e+02 | -2.64283016e+01 5.28629013e+01 -1.29927243e+02 12 -8.76810729e+01 7.12245988e+01 6.66541874e+01 | -8.76810729e+01 7.12245988e+01 6.66541874e+01 13 9.93767611e+01 1.83297316e+02 2.97300370e+02 | 9.93767611e+01 1.83297316e+02 2.97300370e+02 14 1.47326134e+01 -3.07384816e+02 -2.34027314e+02 | 1.47326134e+01 -3.07384816e+02 -2.34027314e+02 15 -2.64283016e+01 5.28629013e+01 -1.29927243e+02 | -2.64283016e+01 5.28629013e+01 -1.29927243e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 716.7649309776615 2^p V(r_1,...,r_N) = 716.764930977661 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 -6.75099250e+02 -3.58757893e+00 -4.60825806e+02 | -6.75099250e+02 -3.58757893e+00 -4.60825806e+02 1 1.00424476e+03 2.34437795e+02 -7.34887309e+02 | 1.00424476e+03 2.34437795e+02 -7.34887309e+02 2 -2.26393546e+02 -5.00961451e+02 7.07624714e+02 | -2.26393546e+02 -5.00961451e+02 7.07624714e+02 3 -1.02751967e+02 2.70111235e+02 4.88088402e+02 | -1.02751967e+02 2.70111235e+02 4.88088402e+02 4 -6.75099250e+02 -3.58757893e+00 -4.60825806e+02 | -6.75099250e+02 -3.58757893e+00 -4.60825806e+02 5 1.00424476e+03 2.34437795e+02 -7.34887309e+02 | 1.00424476e+03 2.34437795e+02 -7.34887309e+02 6 -2.26393546e+02 -5.00961451e+02 7.07624714e+02 | -2.26393546e+02 -5.00961451e+02 7.07624714e+02 7 -1.02751967e+02 2.70111235e+02 4.88088402e+02 | -1.02751967e+02 2.70111235e+02 4.88088402e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 486.73528847472943 2^p V(r_1,...,r_N) = 486.73528847473136 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 -6.05778803e+01 -3.41020407e+02 -1.50640839e+02 | -6.05778803e+01 -3.41020407e+02 -1.50640839e+02 1 -8.61508790e+01 1.44325250e+02 -2.80385138e+02 | -8.61508790e+01 1.44325250e+02 -2.80385138e+02 2 1.46181239e+02 -1.05468799e+02 1.73911554e+02 | 1.46181239e+02 -1.05468799e+02 1.73911554e+02 3 5.47519812e-01 3.02163956e+02 2.57114424e+02 | 5.47519812e-01 3.02163956e+02 2.57114424e+02 4 -6.05778803e+01 -3.41020407e+02 -1.50640839e+02 | -6.05778803e+01 -3.41020407e+02 -1.50640839e+02 5 -8.61508790e+01 1.44325250e+02 -2.80385138e+02 | -8.61508790e+01 1.44325250e+02 -2.80385138e+02 6 1.46181239e+02 -1.05468799e+02 1.73911554e+02 | 1.46181239e+02 -1.05468799e+02 1.73911554e+02 7 5.47519812e-01 3.02163956e+02 2.57114424e+02 | 5.47519812e-01 3.02163956e+02 2.57114424e+02 8 -6.05778803e+01 -3.41020407e+02 -1.50640839e+02 | -6.05778803e+01 -3.41020407e+02 -1.50640839e+02 9 -8.61508790e+01 1.44325250e+02 -2.80385138e+02 | -8.61508790e+01 1.44325250e+02 -2.80385138e+02 10 1.46181239e+02 -1.05468799e+02 1.73911554e+02 | 1.46181239e+02 -1.05468799e+02 1.73911554e+02 11 5.47519812e-01 3.02163956e+02 2.57114424e+02 | 5.47519812e-01 3.02163956e+02 2.57114424e+02 12 -6.05778803e+01 -3.41020407e+02 -1.50640839e+02 | -6.05778803e+01 -3.41020407e+02 -1.50640839e+02 13 -8.61508790e+01 1.44325250e+02 -2.80385138e+02 | -8.61508790e+01 1.44325250e+02 -2.80385138e+02 14 1.46181239e+02 -1.05468799e+02 1.73911554e+02 | 1.46181239e+02 -1.05468799e+02 1.73911554e+02 15 5.47519812e-01 3.02163956e+02 2.57114424e+02 | 5.47519812e-01 3.02163956e+02 2.57114424e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 614.458784147741 2^p V(r_1,...,r_N) = 614.4587841477407 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 -1.15284788e+01 1.32895426e+02 -3.01561905e+02 | -1.15284788e+01 1.32895426e+02 -3.01561905e+02 1 1.37949587e+02 9.34095246e+01 -1.79943853e+02 | 1.37949587e+02 9.34095246e+01 -1.79943853e+02 2 1.27476977e+02 -9.24950040e+01 7.81780541e+01 | 1.27476977e+02 -9.24950040e+01 7.81780541e+01 3 -2.53898085e+02 -1.33809946e+02 4.03327704e+02 | -2.53898085e+02 -1.33809946e+02 4.03327704e+02 4 -1.15284788e+01 1.32895426e+02 -3.01561905e+02 | -1.15284788e+01 1.32895426e+02 -3.01561905e+02 5 1.37949587e+02 9.34095246e+01 -1.79943853e+02 | 1.37949587e+02 9.34095246e+01 -1.79943853e+02 6 1.27476977e+02 -9.24950040e+01 7.81780541e+01 | 1.27476977e+02 -9.24950040e+01 7.81780541e+01 7 -2.53898085e+02 -1.33809946e+02 4.03327704e+02 | -2.53898085e+02 -1.33809946e+02 4.03327704e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 292.1912938521037 2^p V(r_1,...,r_N) = 292.1912938521042 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 -2.69799385e+02 9.07905087e+00 2.65655783e+02 | -2.69799385e+02 9.07905087e+00 2.65655783e+02 1 6.01430373e+01 7.33420393e+01 7.93911074e+01 | 6.01430373e+01 7.33420393e+01 7.93911074e+01 2 3.63606784e+02 -1.35018644e+02 -9.46501554e+01 | 3.63606784e+02 -1.35018644e+02 -9.46501554e+01 3 -1.53950436e+02 5.25975535e+01 -2.50396735e+02 | -1.53950436e+02 5.25975535e+01 -2.50396735e+02 4 -2.69799385e+02 9.07905087e+00 2.65655783e+02 | -2.69799385e+02 9.07905087e+00 2.65655783e+02 5 6.01430373e+01 7.33420393e+01 7.93911074e+01 | 6.01430373e+01 7.33420393e+01 7.93911074e+01 6 3.63606784e+02 -1.35018644e+02 -9.46501554e+01 | 3.63606784e+02 -1.35018644e+02 -9.46501554e+01 7 -1.53950436e+02 5.25975535e+01 -2.50396735e+02 | -1.53950436e+02 5.25975535e+01 -2.50396735e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 67.98154538137403 2^p V(r_1,...,r_N) = 67.98154538137477 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 -6.41737546e+01 1.35709392e+01 9.44712927e+01 | -6.41737546e+01 1.35709392e+01 9.44712927e+01 1 -1.76264410e+01 2.54612734e+01 -3.38087965e+01 | -1.76264410e+01 2.54612734e+01 -3.38087965e+01 2 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 | 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 3 -3.03972616e+01 5.41493386e+01 1.98047746e+00 | -3.03972616e+01 5.41493386e+01 1.98047746e+00 4 -6.41737546e+01 1.35709392e+01 9.44712927e+01 | -6.41737546e+01 1.35709392e+01 9.44712927e+01 5 -1.76264410e+01 2.54612734e+01 -3.38087965e+01 | -1.76264410e+01 2.54612734e+01 -3.38087965e+01 6 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 | 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 7 -3.03972616e+01 5.41493386e+01 1.98047746e+00 | -3.03972616e+01 5.41493386e+01 1.98047746e+00 8 -6.41737546e+01 1.35709392e+01 9.44712927e+01 | -6.41737546e+01 1.35709392e+01 9.44712927e+01 9 -1.76264410e+01 2.54612734e+01 -3.38087965e+01 | -1.76264410e+01 2.54612734e+01 -3.38087965e+01 10 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 | 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 11 -3.03972616e+01 5.41493386e+01 1.98047746e+00 | -3.03972616e+01 5.41493386e+01 1.98047746e+00 12 -6.41737546e+01 1.35709392e+01 9.44712927e+01 | -6.41737546e+01 1.35709392e+01 9.44712927e+01 13 -1.76264410e+01 2.54612734e+01 -3.38087965e+01 | -1.76264410e+01 2.54612734e+01 -3.38087965e+01 14 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 | 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 15 -3.03972616e+01 5.41493386e+01 1.98047746e+00 | -3.03972616e+01 5.41493386e+01 1.98047746e+00 16 -6.41737546e+01 1.35709392e+01 9.44712927e+01 | -6.41737546e+01 1.35709392e+01 9.44712927e+01 17 -1.76264410e+01 2.54612734e+01 -3.38087965e+01 | -1.76264410e+01 2.54612734e+01 -3.38087965e+01 18 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 | 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 19 -3.03972616e+01 5.41493386e+01 1.98047746e+00 | -3.03972616e+01 5.41493386e+01 1.98047746e+00 20 -6.41737546e+01 1.35709392e+01 9.44712927e+01 | -6.41737546e+01 1.35709392e+01 9.44712927e+01 21 -1.76264410e+01 2.54612734e+01 -3.38087965e+01 | -1.76264410e+01 2.54612734e+01 -3.38087965e+01 22 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 | 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 23 -3.03972616e+01 5.41493386e+01 1.98047746e+00 | -3.03972616e+01 5.41493386e+01 1.98047746e+00 24 -6.41737546e+01 1.35709392e+01 9.44712927e+01 | -6.41737546e+01 1.35709392e+01 9.44712927e+01 25 -1.76264410e+01 2.54612734e+01 -3.38087965e+01 | -1.76264410e+01 2.54612734e+01 -3.38087965e+01 26 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 | 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 27 -3.03972616e+01 5.41493386e+01 1.98047746e+00 | -3.03972616e+01 5.41493386e+01 1.98047746e+00 28 -6.41737546e+01 1.35709392e+01 9.44712927e+01 | -6.41737546e+01 1.35709392e+01 9.44712927e+01 29 -1.76264410e+01 2.54612734e+01 -3.38087965e+01 | -1.76264410e+01 2.54612734e+01 -3.38087965e+01 30 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 | 1.12197457e+02 -9.31815512e+01 -6.26429736e+01 31 -3.03972616e+01 5.41493386e+01 1.98047746e+00 | -3.03972616e+01 5.41493386e+01 1.98047746e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 613.8686799133272 2^p V(r_1,...,r_N) = 613.8686799133282 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 5.88630830e+01 1.28202581e+02 4.61970790e+01 | 5.88630830e+01 1.28202581e+02 4.61970790e+01 1 2.77424795e+01 -6.24243408e+02 -3.36211503e+02 | 2.77424795e+01 -6.24243408e+02 -3.36211503e+02 2 8.79611416e+00 5.26697399e+02 2.71249779e+02 | 8.79611416e+00 5.26697399e+02 2.71249779e+02 3 -9.54016766e+01 -3.06565724e+01 1.87646450e+01 | -9.54016766e+01 -3.06565724e+01 1.87646450e+01 4 5.88630830e+01 1.28202581e+02 4.61970790e+01 | 5.88630830e+01 1.28202581e+02 4.61970790e+01 5 2.77424795e+01 -6.24243408e+02 -3.36211503e+02 | 2.77424795e+01 -6.24243408e+02 -3.36211503e+02 6 8.79611416e+00 5.26697399e+02 2.71249779e+02 | 8.79611416e+00 5.26697399e+02 2.71249779e+02 7 -9.54016766e+01 -3.06565724e+01 1.87646450e+01 | -9.54016766e+01 -3.06565724e+01 1.87646450e+01 8 5.88630830e+01 1.28202581e+02 4.61970790e+01 | 5.88630830e+01 1.28202581e+02 4.61970790e+01 9 2.77424795e+01 -6.24243408e+02 -3.36211503e+02 | 2.77424795e+01 -6.24243408e+02 -3.36211503e+02 10 8.79611416e+00 5.26697399e+02 2.71249779e+02 | 8.79611416e+00 5.26697399e+02 2.71249779e+02 11 -9.54016766e+01 -3.06565724e+01 1.87646450e+01 | -9.54016766e+01 -3.06565724e+01 1.87646450e+01 12 5.88630830e+01 1.28202581e+02 4.61970790e+01 | 5.88630830e+01 1.28202581e+02 4.61970790e+01 13 2.77424795e+01 -6.24243408e+02 -3.36211503e+02 | 2.77424795e+01 -6.24243408e+02 -3.36211503e+02 14 8.79611416e+00 5.26697399e+02 2.71249779e+02 | 8.79611416e+00 5.26697399e+02 2.71249779e+02 15 -9.54016766e+01 -3.06565724e+01 1.87646450e+01 | -9.54016766e+01 -3.06565724e+01 1.87646450e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 373.7011884063394 2^p V(r_1,...,r_N) = 373.7011884063385 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 -4.07070250e+02 1.73788408e+01 2.53863020e+02 | -4.07070250e+02 1.73788408e+01 2.53863020e+02 1 3.68134404e+01 1.36312195e+02 -3.39041848e+01 | 3.68134404e+01 1.36312195e+02 -3.39041848e+01 2 4.48213937e+02 -2.97645714e+02 -4.19237101e+02 | 4.48213937e+02 -2.97645714e+02 -4.19237101e+02 3 -7.79571283e+01 1.43954678e+02 1.99278265e+02 | -7.79571283e+01 1.43954678e+02 1.99278265e+02 4 -4.07070250e+02 1.73788408e+01 2.53863020e+02 | -4.07070250e+02 1.73788408e+01 2.53863020e+02 5 3.68134404e+01 1.36312195e+02 -3.39041848e+01 | 3.68134404e+01 1.36312195e+02 -3.39041848e+01 6 4.48213937e+02 -2.97645714e+02 -4.19237101e+02 | 4.48213937e+02 -2.97645714e+02 -4.19237101e+02 7 -7.79571283e+01 1.43954678e+02 1.99278265e+02 | -7.79571283e+01 1.43954678e+02 1.99278265e+02 8 -4.07070250e+02 1.73788408e+01 2.53863020e+02 | -4.07070250e+02 1.73788408e+01 2.53863020e+02 9 3.68134404e+01 1.36312195e+02 -3.39041848e+01 | 3.68134404e+01 1.36312195e+02 -3.39041848e+01 10 4.48213937e+02 -2.97645714e+02 -4.19237101e+02 | 4.48213937e+02 -2.97645714e+02 -4.19237101e+02 11 -7.79571283e+01 1.43954678e+02 1.99278265e+02 | -7.79571283e+01 1.43954678e+02 1.99278265e+02 12 -4.07070250e+02 1.73788408e+01 2.53863020e+02 | -4.07070250e+02 1.73788408e+01 2.53863020e+02 13 3.68134404e+01 1.36312195e+02 -3.39041848e+01 | 3.68134404e+01 1.36312195e+02 -3.39041848e+01 14 4.48213937e+02 -2.97645714e+02 -4.19237101e+02 | 4.48213937e+02 -2.97645714e+02 -4.19237101e+02 15 -7.79571283e+01 1.43954678e+02 1.99278265e+02 | -7.79571283e+01 1.43954678e+02 1.99278265e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11.58759559986488 2^p V(r_1,...,r_N) = 11.587595599865175 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 -8.41434445e+01 -2.08058324e+01 -3.01577394e+01 | -8.41434445e+01 -2.08058324e+01 -3.01577394e+01 1 7.49444624e+01 2.00888248e+01 -3.24958868e+01 | 7.49444624e+01 2.00888248e+01 -3.24958868e+01 2 1.24602762e+02 -5.80650189e+01 1.53250621e+01 | 1.24602762e+02 -5.80650189e+01 1.53250621e+01 3 -1.15403780e+02 5.87820265e+01 4.73285640e+01 | -1.15403780e+02 5.87820265e+01 4.73285640e+01 4 -8.41434445e+01 -2.08058324e+01 -3.01577394e+01 | -8.41434445e+01 -2.08058324e+01 -3.01577394e+01 5 7.49444624e+01 2.00888248e+01 -3.24958868e+01 | 7.49444624e+01 2.00888248e+01 -3.24958868e+01 6 1.24602762e+02 -5.80650189e+01 1.53250621e+01 | 1.24602762e+02 -5.80650189e+01 1.53250621e+01 7 -1.15403780e+02 5.87820265e+01 4.73285640e+01 | -1.15403780e+02 5.87820265e+01 4.73285640e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.795822145546145 2^p V(r_1,...,r_N) = 9.795822145546284 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 -2.77264733e+01 2.92044953e+01 -9.13195921e+01 | -2.77264733e+01 2.92044953e+01 -9.13195921e+01 1 2.91533239e+01 -6.36772595e+01 4.11677930e+01 | 2.91533239e+01 -6.36772595e+01 4.11677930e+01 2 -1.75536381e+01 1.98014980e+01 -1.20358937e+00 | -1.75536381e+01 1.98014980e+01 -1.20358937e+00 3 1.61267875e+01 1.46712662e+01 5.13553885e+01 | 1.61267875e+01 1.46712662e+01 5.13553885e+01 4 -2.77264733e+01 2.92044953e+01 -9.13195921e+01 | -2.77264733e+01 2.92044953e+01 -9.13195921e+01 5 2.91533239e+01 -6.36772595e+01 4.11677930e+01 | 2.91533239e+01 -6.36772595e+01 4.11677930e+01 6 -1.75536381e+01 1.98014980e+01 -1.20358937e+00 | -1.75536381e+01 1.98014980e+01 -1.20358937e+00 7 1.61267875e+01 1.46712662e+01 5.13553885e+01 | 1.61267875e+01 1.46712662e+01 5.13553885e+01 8 -2.77264733e+01 2.92044953e+01 -9.13195921e+01 | -2.77264733e+01 2.92044953e+01 -9.13195921e+01 9 2.91533239e+01 -6.36772595e+01 4.11677930e+01 | 2.91533239e+01 -6.36772595e+01 4.11677930e+01 10 -1.75536381e+01 1.98014980e+01 -1.20358937e+00 | -1.75536381e+01 1.98014980e+01 -1.20358937e+00 11 1.61267875e+01 1.46712662e+01 5.13553885e+01 | 1.61267875e+01 1.46712662e+01 5.13553885e+01 12 -2.77264733e+01 2.92044953e+01 -9.13195921e+01 | -2.77264733e+01 2.92044953e+01 -9.13195921e+01 13 2.91533239e+01 -6.36772595e+01 4.11677930e+01 | 2.91533239e+01 -6.36772595e+01 4.11677930e+01 14 -1.75536381e+01 1.98014980e+01 -1.20358937e+00 | -1.75536381e+01 1.98014980e+01 -1.20358937e+00 15 1.61267875e+01 1.46712662e+01 5.13553885e+01 | 1.61267875e+01 1.46712662e+01 5.13553885e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21.668483609974494 2^p V(r_1,...,r_N) = 21.668483609974512 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 -6.61042837e+01 2.22815164e+01 -7.47495647e+01 | -6.61042837e+01 2.22815164e+01 -7.47495647e+01 1 1.78886093e+01 -3.04572696e+01 3.52086294e+01 | 1.78886093e+01 -3.04572696e+01 3.52086294e+01 2 8.36504681e+01 1.00726730e+02 1.14394068e+01 | 8.36504681e+01 1.00726730e+02 1.14394068e+01 3 -3.54347937e+01 -9.25509766e+01 2.81015284e+01 | -3.54347937e+01 -9.25509766e+01 2.81015284e+01 4 -6.61042837e+01 2.22815164e+01 -7.47495647e+01 | -6.61042837e+01 2.22815164e+01 -7.47495647e+01 5 1.78886093e+01 -3.04572696e+01 3.52086294e+01 | 1.78886093e+01 -3.04572696e+01 3.52086294e+01 6 8.36504681e+01 1.00726730e+02 1.14394068e+01 | 8.36504681e+01 1.00726730e+02 1.14394068e+01 7 -3.54347937e+01 -9.25509766e+01 2.81015284e+01 | -3.54347937e+01 -9.25509766e+01 2.81015284e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 534.8850760650566 2^p V(r_1,...,r_N) = 534.8850760650557 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 -2.36352050e+02 -4.03769849e+02 -6.94417587e+02 | -2.36352050e+02 -4.03769849e+02 -6.94417587e+02 1 7.84380817e+02 6.53834648e+02 1.01259069e+02 | 7.84380817e+02 6.53834648e+02 1.01259069e+02 2 -2.29887034e+02 -3.87670787e+02 5.64445341e+02 | -2.29887034e+02 -3.87670787e+02 5.64445341e+02 3 -3.18141732e+02 1.37605988e+02 2.87131767e+01 | -3.18141732e+02 1.37605988e+02 2.87131767e+01 4 -2.36352050e+02 -4.03769849e+02 -6.94417587e+02 | -2.36352050e+02 -4.03769849e+02 -6.94417587e+02 5 7.84380817e+02 6.53834648e+02 1.01259069e+02 | 7.84380817e+02 6.53834648e+02 1.01259069e+02 6 -2.29887034e+02 -3.87670787e+02 5.64445341e+02 | -2.29887034e+02 -3.87670787e+02 5.64445341e+02 7 -3.18141732e+02 1.37605988e+02 2.87131767e+01 | -3.18141732e+02 1.37605988e+02 2.87131767e+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.