Model Extended KIM ID = === Verification check vc-periodicity-support start (2018-05-10 19:54:03) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Onat_Durukanoglu_CuNi__MO_592013496703_004 Supported species : Cu Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 954.704420497 2^p V(r_1,...,r_N) = 954.704420497 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 | -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 1 7.62965259e+01 3.58274246e+01 -5.83342305e+01 | 7.62965259e+01 3.58274246e+01 -5.83342305e+01 2 6.10475247e+01 -7.44173867e+01 8.96280884e+01 | 6.10475247e+01 -7.44173867e+01 8.96280884e+01 3 -6.36316178e+01 1.33777151e+02 7.30489278e+01 | -6.36316178e+01 1.33777151e+02 7.30489278e+01 4 -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 | -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 5 7.62965259e+01 3.58274246e+01 -5.83342305e+01 | 7.62965259e+01 3.58274246e+01 -5.83342305e+01 6 6.10475247e+01 -7.44173867e+01 8.96280884e+01 | 6.10475247e+01 -7.44173867e+01 8.96280884e+01 7 -6.36316178e+01 1.33777151e+02 7.30489278e+01 | -6.36316178e+01 1.33777151e+02 7.30489278e+01 8 -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 | -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 9 7.62965259e+01 3.58274246e+01 -5.83342305e+01 | 7.62965259e+01 3.58274246e+01 -5.83342305e+01 10 6.10475247e+01 -7.44173867e+01 8.96280884e+01 | 6.10475247e+01 -7.44173867e+01 8.96280884e+01 11 -6.36316178e+01 1.33777151e+02 7.30489278e+01 | -6.36316178e+01 1.33777151e+02 7.30489278e+01 12 -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 | -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 13 7.62965259e+01 3.58274246e+01 -5.83342305e+01 | 7.62965259e+01 3.58274246e+01 -5.83342305e+01 14 6.10475247e+01 -7.44173867e+01 8.96280884e+01 | 6.10475247e+01 -7.44173867e+01 8.96280884e+01 15 -6.36316178e+01 1.33777151e+02 7.30489278e+01 | -6.36316178e+01 1.33777151e+02 7.30489278e+01 16 -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 | -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 17 7.62965259e+01 3.58274246e+01 -5.83342305e+01 | 7.62965259e+01 3.58274246e+01 -5.83342305e+01 18 6.10475247e+01 -7.44173867e+01 8.96280884e+01 | 6.10475247e+01 -7.44173867e+01 8.96280884e+01 19 -6.36316178e+01 1.33777151e+02 7.30489278e+01 | -6.36316178e+01 1.33777151e+02 7.30489278e+01 20 -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 | -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 21 7.62965259e+01 3.58274246e+01 -5.83342305e+01 | 7.62965259e+01 3.58274246e+01 -5.83342305e+01 22 6.10475247e+01 -7.44173867e+01 8.96280884e+01 | 6.10475247e+01 -7.44173867e+01 8.96280884e+01 23 -6.36316178e+01 1.33777151e+02 7.30489278e+01 | -6.36316178e+01 1.33777151e+02 7.30489278e+01 24 -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 | -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 25 7.62965259e+01 3.58274246e+01 -5.83342305e+01 | 7.62965259e+01 3.58274246e+01 -5.83342305e+01 26 6.10475247e+01 -7.44173867e+01 8.96280884e+01 | 6.10475247e+01 -7.44173867e+01 8.96280884e+01 27 -6.36316178e+01 1.33777151e+02 7.30489278e+01 | -6.36316178e+01 1.33777151e+02 7.30489278e+01 28 -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 | -7.37124328e+01 -9.51871893e+01 -1.04342786e+02 29 7.62965259e+01 3.58274246e+01 -5.83342305e+01 | 7.62965259e+01 3.58274246e+01 -5.83342305e+01 30 6.10475247e+01 -7.44173867e+01 8.96280884e+01 | 6.10475247e+01 -7.44173867e+01 8.96280884e+01 31 -6.36316178e+01 1.33777151e+02 7.30489278e+01 | -6.36316178e+01 1.33777151e+02 7.30489278e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = -13.5196085101 2^p V(r_1,...,r_N) = -13.5196085101 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 2.59439512e+00 -3.58808238e+00 -6.69136498e+00 | 2.59439512e+00 -3.58808238e+00 -6.69136498e+00 1 -3.90591359e+00 6.73439319e+00 -6.19405758e+00 | -3.90591359e+00 6.73439319e+00 -6.19405758e+00 2 9.06351640e+00 -1.75374203e+00 6.97460649e+00 | 9.06351640e+00 -1.75374203e+00 6.97460649e+00 3 -7.75199793e+00 -1.39256877e+00 5.91081607e+00 | -7.75199793e+00 -1.39256877e+00 5.91081607e+00 4 2.59439512e+00 -3.58808238e+00 -6.69136498e+00 | 2.59439512e+00 -3.58808238e+00 -6.69136498e+00 5 -3.90591359e+00 6.73439319e+00 -6.19405758e+00 | -3.90591359e+00 6.73439319e+00 -6.19405758e+00 6 9.06351640e+00 -1.75374203e+00 6.97460649e+00 | 9.06351640e+00 -1.75374203e+00 6.97460649e+00 7 -7.75199793e+00 -1.39256877e+00 5.91081607e+00 | -7.75199793e+00 -1.39256877e+00 5.91081607e+00 8 2.59439512e+00 -3.58808238e+00 -6.69136498e+00 | 2.59439512e+00 -3.58808238e+00 -6.69136498e+00 9 -3.90591359e+00 6.73439319e+00 -6.19405758e+00 | -3.90591359e+00 6.73439319e+00 -6.19405758e+00 10 9.06351640e+00 -1.75374203e+00 6.97460649e+00 | 9.06351640e+00 -1.75374203e+00 6.97460649e+00 11 -7.75199793e+00 -1.39256877e+00 5.91081607e+00 | -7.75199793e+00 -1.39256877e+00 5.91081607e+00 12 2.59439512e+00 -3.58808238e+00 -6.69136498e+00 | 2.59439512e+00 -3.58808238e+00 -6.69136498e+00 13 -3.90591359e+00 6.73439319e+00 -6.19405758e+00 | -3.90591359e+00 6.73439319e+00 -6.19405758e+00 14 9.06351640e+00 -1.75374203e+00 6.97460649e+00 | 9.06351640e+00 -1.75374203e+00 6.97460649e+00 15 -7.75199793e+00 -1.39256877e+00 5.91081607e+00 | -7.75199793e+00 -1.39256877e+00 5.91081607e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 6.72098946465 2^p V(r_1,...,r_N) = 6.72098946465 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 -4.51524516e+00 -1.13969341e+01 -7.45199458e+00 | -4.51524516e+00 -1.13969341e+01 -7.45199458e+00 1 -7.36115234e+00 1.36189308e+01 -1.33902844e+01 | -7.36115234e+00 1.36189308e+01 -1.33902844e+01 2 3.48624767e+00 -1.30580942e+01 7.94234781e+00 | 3.48624767e+00 -1.30580942e+01 7.94234781e+00 3 8.39014983e+00 1.08360975e+01 1.28999312e+01 | 8.39014983e+00 1.08360975e+01 1.28999312e+01 4 -4.51524516e+00 -1.13969341e+01 -7.45199458e+00 | -4.51524516e+00 -1.13969341e+01 -7.45199458e+00 5 -7.36115234e+00 1.36189308e+01 -1.33902844e+01 | -7.36115234e+00 1.36189308e+01 -1.33902844e+01 6 3.48624767e+00 -1.30580942e+01 7.94234781e+00 | 3.48624767e+00 -1.30580942e+01 7.94234781e+00 7 8.39014983e+00 1.08360975e+01 1.28999312e+01 | 8.39014983e+00 1.08360975e+01 1.28999312e+01 8 -4.51524516e+00 -1.13969341e+01 -7.45199458e+00 | -4.51524516e+00 -1.13969341e+01 -7.45199458e+00 9 -7.36115234e+00 1.36189308e+01 -1.33902844e+01 | -7.36115234e+00 1.36189308e+01 -1.33902844e+01 10 3.48624767e+00 -1.30580942e+01 7.94234781e+00 | 3.48624767e+00 -1.30580942e+01 7.94234781e+00 11 8.39014983e+00 1.08360975e+01 1.28999312e+01 | 8.39014983e+00 1.08360975e+01 1.28999312e+01 12 -4.51524516e+00 -1.13969341e+01 -7.45199458e+00 | -4.51524516e+00 -1.13969341e+01 -7.45199458e+00 13 -7.36115234e+00 1.36189308e+01 -1.33902844e+01 | -7.36115234e+00 1.36189308e+01 -1.33902844e+01 14 3.48624767e+00 -1.30580942e+01 7.94234781e+00 | 3.48624767e+00 -1.30580942e+01 7.94234781e+00 15 8.39014983e+00 1.08360975e+01 1.28999312e+01 | 8.39014983e+00 1.08360975e+01 1.28999312e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -9.35752508225 2^p V(r_1,...,r_N) = -9.35752508225 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 -3.02636072e+00 -5.25938264e+00 -3.46529007e+00 | -3.02636072e+00 -5.25938264e+00 -3.46529007e+00 1 1.84503622e+00 5.37894967e+00 -4.77348936e+00 | 1.84503622e+00 5.37894967e+00 -4.77348936e+00 2 -1.51761622e+00 -6.00941603e+00 3.99628959e+00 | -1.51761622e+00 -6.00941603e+00 3.99628959e+00 3 2.69894072e+00 5.88984901e+00 4.24248985e+00 | 2.69894072e+00 5.88984901e+00 4.24248985e+00 4 -3.02636072e+00 -5.25938264e+00 -3.46529007e+00 | -3.02636072e+00 -5.25938264e+00 -3.46529007e+00 5 1.84503622e+00 5.37894967e+00 -4.77348936e+00 | 1.84503622e+00 5.37894967e+00 -4.77348936e+00 6 -1.51761622e+00 -6.00941603e+00 3.99628959e+00 | -1.51761622e+00 -6.00941603e+00 3.99628959e+00 7 2.69894072e+00 5.88984901e+00 4.24248985e+00 | 2.69894072e+00 5.88984901e+00 4.24248985e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.7461713555 2^p V(r_1,...,r_N) = -14.7461713555 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 -8.01774635e+00 1.14200245e+00 6.13302769e+00 | -8.01774635e+00 1.14200245e+00 6.13302769e+00 1 8.22209810e+00 -8.69020667e-01 -5.29228512e+00 | 8.22209810e+00 -8.69020667e-01 -5.29228512e+00 2 8.35446821e+00 -1.95559394e+00 2.36776446e+00 | 8.35446821e+00 -1.95559394e+00 2.36776446e+00 3 -8.55881996e+00 1.68261215e+00 -3.20850703e+00 | -8.55881996e+00 1.68261215e+00 -3.20850703e+00 4 -8.01774635e+00 1.14200245e+00 6.13302769e+00 | -8.01774635e+00 1.14200245e+00 6.13302769e+00 5 8.22209810e+00 -8.69020667e-01 -5.29228512e+00 | 8.22209810e+00 -8.69020667e-01 -5.29228512e+00 6 8.35446821e+00 -1.95559394e+00 2.36776446e+00 | 8.35446821e+00 -1.95559394e+00 2.36776446e+00 7 -8.55881996e+00 1.68261215e+00 -3.20850703e+00 | -8.55881996e+00 1.68261215e+00 -3.20850703e+00 8 -8.01774635e+00 1.14200245e+00 6.13302769e+00 | -8.01774635e+00 1.14200245e+00 6.13302769e+00 9 8.22209810e+00 -8.69020667e-01 -5.29228512e+00 | 8.22209810e+00 -8.69020667e-01 -5.29228512e+00 10 8.35446821e+00 -1.95559394e+00 2.36776446e+00 | 8.35446821e+00 -1.95559394e+00 2.36776446e+00 11 -8.55881996e+00 1.68261215e+00 -3.20850703e+00 | -8.55881996e+00 1.68261215e+00 -3.20850703e+00 12 -8.01774635e+00 1.14200245e+00 6.13302769e+00 | -8.01774635e+00 1.14200245e+00 6.13302769e+00 13 8.22209810e+00 -8.69020667e-01 -5.29228512e+00 | 8.22209810e+00 -8.69020667e-01 -5.29228512e+00 14 8.35446821e+00 -1.95559394e+00 2.36776446e+00 | 8.35446821e+00 -1.95559394e+00 2.36776446e+00 15 -8.55881996e+00 1.68261215e+00 -3.20850703e+00 | -8.55881996e+00 1.68261215e+00 -3.20850703e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = -1.83072238227 2^p V(r_1,...,r_N) = -1.83072238227 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 -6.89413957e+00 1.39690359e+00 -4.85985996e+00 | -6.89413957e+00 1.39690359e+00 -4.85985996e+00 1 6.27601586e+00 -2.67885130e+00 -5.57128093e+00 | 6.27601586e+00 -2.67885130e+00 -5.57128093e+00 2 1.34184911e+01 -8.27997166e+00 5.40037635e+00 | 1.34184911e+01 -8.27997166e+00 5.40037635e+00 3 -1.28003674e+01 9.56191936e+00 5.03076454e+00 | -1.28003674e+01 9.56191936e+00 5.03076454e+00 4 -6.89413957e+00 1.39690359e+00 -4.85985996e+00 | -6.89413957e+00 1.39690359e+00 -4.85985996e+00 5 6.27601586e+00 -2.67885130e+00 -5.57128093e+00 | 6.27601586e+00 -2.67885130e+00 -5.57128093e+00 6 1.34184911e+01 -8.27997166e+00 5.40037635e+00 | 1.34184911e+01 -8.27997166e+00 5.40037635e+00 7 -1.28003674e+01 9.56191936e+00 5.03076454e+00 | -1.28003674e+01 9.56191936e+00 5.03076454e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 0.187679157675 2^p V(r_1,...,r_N) = 0.187679157675 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 -6.29648724e+00 -1.25892272e+01 4.87955725e+00 | -6.29648724e+00 -1.25892272e+01 4.87955725e+00 1 4.49163323e+00 9.61986071e+00 -4.44805686e+00 | 4.49163323e+00 9.61986071e+00 -4.44805686e+00 2 8.63869819e+00 -1.01018830e+01 6.59243892e+00 | 8.63869819e+00 -1.01018830e+01 6.59243892e+00 3 -6.83384419e+00 1.30712496e+01 -7.02393932e+00 | -6.83384419e+00 1.30712496e+01 -7.02393932e+00 4 -6.29648724e+00 -1.25892272e+01 4.87955725e+00 | -6.29648724e+00 -1.25892272e+01 4.87955725e+00 5 4.49163323e+00 9.61986071e+00 -4.44805686e+00 | 4.49163323e+00 9.61986071e+00 -4.44805686e+00 6 8.63869819e+00 -1.01018830e+01 6.59243892e+00 | 8.63869819e+00 -1.01018830e+01 6.59243892e+00 7 -6.83384419e+00 1.30712496e+01 -7.02393932e+00 | -6.83384419e+00 1.30712496e+01 -7.02393932e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 780.801597385 2^p V(r_1,...,r_N) = 780.801597385 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 -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 | -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 1 6.51481705e+01 7.14808415e+01 -8.90579303e+01 | 6.51481705e+01 7.14808415e+01 -8.90579303e+01 2 1.11972437e+02 -5.75544940e+01 9.68305455e+01 | 1.11972437e+02 -5.75544940e+01 9.68305455e+01 3 -6.15655683e+01 6.19810658e+01 4.73239359e+01 | -6.15655683e+01 6.19810658e+01 4.73239359e+01 4 -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 | -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 5 6.51481705e+01 7.14808415e+01 -8.90579303e+01 | 6.51481705e+01 7.14808415e+01 -8.90579303e+01 6 1.11972437e+02 -5.75544940e+01 9.68305455e+01 | 1.11972437e+02 -5.75544940e+01 9.68305455e+01 7 -6.15655683e+01 6.19810658e+01 4.73239359e+01 | -6.15655683e+01 6.19810658e+01 4.73239359e+01 8 -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 | -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 9 6.51481705e+01 7.14808415e+01 -8.90579303e+01 | 6.51481705e+01 7.14808415e+01 -8.90579303e+01 10 1.11972437e+02 -5.75544940e+01 9.68305455e+01 | 1.11972437e+02 -5.75544940e+01 9.68305455e+01 11 -6.15655683e+01 6.19810658e+01 4.73239359e+01 | -6.15655683e+01 6.19810658e+01 4.73239359e+01 12 -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 | -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 13 6.51481705e+01 7.14808415e+01 -8.90579303e+01 | 6.51481705e+01 7.14808415e+01 -8.90579303e+01 14 1.11972437e+02 -5.75544940e+01 9.68305455e+01 | 1.11972437e+02 -5.75544940e+01 9.68305455e+01 15 -6.15655683e+01 6.19810658e+01 4.73239359e+01 | -6.15655683e+01 6.19810658e+01 4.73239359e+01 16 -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 | -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 17 6.51481705e+01 7.14808415e+01 -8.90579303e+01 | 6.51481705e+01 7.14808415e+01 -8.90579303e+01 18 1.11972437e+02 -5.75544940e+01 9.68305455e+01 | 1.11972437e+02 -5.75544940e+01 9.68305455e+01 19 -6.15655683e+01 6.19810658e+01 4.73239359e+01 | -6.15655683e+01 6.19810658e+01 4.73239359e+01 20 -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 | -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 21 6.51481705e+01 7.14808415e+01 -8.90579303e+01 | 6.51481705e+01 7.14808415e+01 -8.90579303e+01 22 1.11972437e+02 -5.75544940e+01 9.68305455e+01 | 1.11972437e+02 -5.75544940e+01 9.68305455e+01 23 -6.15655683e+01 6.19810658e+01 4.73239359e+01 | -6.15655683e+01 6.19810658e+01 4.73239359e+01 24 -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 | -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 25 6.51481705e+01 7.14808415e+01 -8.90579303e+01 | 6.51481705e+01 7.14808415e+01 -8.90579303e+01 26 1.11972437e+02 -5.75544940e+01 9.68305455e+01 | 1.11972437e+02 -5.75544940e+01 9.68305455e+01 27 -6.15655683e+01 6.19810658e+01 4.73239359e+01 | -6.15655683e+01 6.19810658e+01 4.73239359e+01 28 -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 | -1.15555039e+02 -7.59074134e+01 -5.50965510e+01 29 6.51481705e+01 7.14808415e+01 -8.90579303e+01 | 6.51481705e+01 7.14808415e+01 -8.90579303e+01 30 1.11972437e+02 -5.75544940e+01 9.68305455e+01 | 1.11972437e+02 -5.75544940e+01 9.68305455e+01 31 -6.15655683e+01 6.19810658e+01 4.73239359e+01 | -6.15655683e+01 6.19810658e+01 4.73239359e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.31749434092 2^p V(r_1,...,r_N) = 9.31749434092 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 2.59894274e+00 1.04720195e+01 -1.84354651e+01 | 2.59894274e+00 1.04720195e+01 -1.84354651e+01 1 4.03386702e+00 -6.61410602e+00 -9.24130512e+00 | 4.03386702e+00 -6.61410602e+00 -9.24130512e+00 2 -2.10558748e+01 1.92872518e+01 1.24707241e+01 | -2.10558748e+01 1.92872518e+01 1.24707241e+01 3 1.44230650e+01 -2.31451653e+01 1.52060461e+01 | 1.44230650e+01 -2.31451653e+01 1.52060461e+01 4 2.59894274e+00 1.04720195e+01 -1.84354651e+01 | 2.59894274e+00 1.04720195e+01 -1.84354651e+01 5 4.03386702e+00 -6.61410602e+00 -9.24130512e+00 | 4.03386702e+00 -6.61410602e+00 -9.24130512e+00 6 -2.10558748e+01 1.92872518e+01 1.24707241e+01 | -2.10558748e+01 1.92872518e+01 1.24707241e+01 7 1.44230650e+01 -2.31451653e+01 1.52060461e+01 | 1.44230650e+01 -2.31451653e+01 1.52060461e+01 8 2.59894274e+00 1.04720195e+01 -1.84354651e+01 | 2.59894274e+00 1.04720195e+01 -1.84354651e+01 9 4.03386702e+00 -6.61410602e+00 -9.24130512e+00 | 4.03386702e+00 -6.61410602e+00 -9.24130512e+00 10 -2.10558748e+01 1.92872518e+01 1.24707241e+01 | -2.10558748e+01 1.92872518e+01 1.24707241e+01 11 1.44230650e+01 -2.31451653e+01 1.52060461e+01 | 1.44230650e+01 -2.31451653e+01 1.52060461e+01 12 2.59894274e+00 1.04720195e+01 -1.84354651e+01 | 2.59894274e+00 1.04720195e+01 -1.84354651e+01 13 4.03386702e+00 -6.61410602e+00 -9.24130512e+00 | 4.03386702e+00 -6.61410602e+00 -9.24130512e+00 14 -2.10558748e+01 1.92872518e+01 1.24707241e+01 | -2.10558748e+01 1.92872518e+01 1.24707241e+01 15 1.44230650e+01 -2.31451653e+01 1.52060461e+01 | 1.44230650e+01 -2.31451653e+01 1.52060461e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.40347540455 2^p V(r_1,...,r_N) = 1.40347540455 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 -6.76233117e+00 -1.70573745e+01 7.98681841e+00 | -6.76233117e+00 -1.70573745e+01 7.98681841e+00 1 2.06026051e+01 1.38198127e+01 -1.02469590e+01 | 2.06026051e+01 1.38198127e+01 -1.02469590e+01 2 1.15583084e+00 -7.87182989e+00 -4.38807449e+00 | 1.15583084e+00 -7.87182989e+00 -4.38807449e+00 3 -1.49961048e+01 1.11093917e+01 6.64821506e+00 | -1.49961048e+01 1.11093917e+01 6.64821506e+00 4 -6.76233117e+00 -1.70573745e+01 7.98681841e+00 | -6.76233117e+00 -1.70573745e+01 7.98681841e+00 5 2.06026051e+01 1.38198127e+01 -1.02469590e+01 | 2.06026051e+01 1.38198127e+01 -1.02469590e+01 6 1.15583084e+00 -7.87182989e+00 -4.38807449e+00 | 1.15583084e+00 -7.87182989e+00 -4.38807449e+00 7 -1.49961048e+01 1.11093917e+01 6.64821506e+00 | -1.49961048e+01 1.11093917e+01 6.64821506e+00 8 -6.76233117e+00 -1.70573745e+01 7.98681841e+00 | -6.76233117e+00 -1.70573745e+01 7.98681841e+00 9 2.06026051e+01 1.38198127e+01 -1.02469590e+01 | 2.06026051e+01 1.38198127e+01 -1.02469590e+01 10 1.15583084e+00 -7.87182989e+00 -4.38807449e+00 | 1.15583084e+00 -7.87182989e+00 -4.38807449e+00 11 -1.49961048e+01 1.11093917e+01 6.64821506e+00 | -1.49961048e+01 1.11093917e+01 6.64821506e+00 12 -6.76233117e+00 -1.70573745e+01 7.98681841e+00 | -6.76233117e+00 -1.70573745e+01 7.98681841e+00 13 2.06026051e+01 1.38198127e+01 -1.02469590e+01 | 2.06026051e+01 1.38198127e+01 -1.02469590e+01 14 1.15583084e+00 -7.87182989e+00 -4.38807449e+00 | 1.15583084e+00 -7.87182989e+00 -4.38807449e+00 15 -1.49961048e+01 1.11093917e+01 6.64821506e+00 | -1.49961048e+01 1.11093917e+01 6.64821506e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.93622075201 2^p V(r_1,...,r_N) = -6.93622075201 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 -5.11922977e+00 -3.78532437e+00 -7.17485890e+00 | -5.11922977e+00 -3.78532437e+00 -7.17485890e+00 1 5.04433946e+00 2.17894321e+00 -9.04360976e+00 | 5.04433946e+00 2.17894321e+00 -9.04360976e+00 2 3.61165706e+00 -1.08729760e+00 8.27620512e+00 | 3.61165706e+00 -1.08729760e+00 8.27620512e+00 3 -3.53676674e+00 2.69367876e+00 7.94226354e+00 | -3.53676674e+00 2.69367876e+00 7.94226354e+00 4 -5.11922977e+00 -3.78532437e+00 -7.17485890e+00 | -5.11922977e+00 -3.78532437e+00 -7.17485890e+00 5 5.04433946e+00 2.17894321e+00 -9.04360976e+00 | 5.04433946e+00 2.17894321e+00 -9.04360976e+00 6 3.61165706e+00 -1.08729760e+00 8.27620512e+00 | 3.61165706e+00 -1.08729760e+00 8.27620512e+00 7 -3.53676674e+00 2.69367876e+00 7.94226354e+00 | -3.53676674e+00 2.69367876e+00 7.94226354e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.09702619458 2^p V(r_1,...,r_N) = -1.09702619458 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 -8.18269772e+00 -9.29738963e+00 1.24653781e+01 | -8.18269772e+00 -9.29738963e+00 1.24653781e+01 1 1.42113703e+01 9.69594289e+00 5.09907878e+00 | 1.42113703e+01 9.69594289e+00 5.09907878e+00 2 8.56440076e+00 -9.99402911e+00 3.80999101e+00 | 8.56440076e+00 -9.99402911e+00 3.80999101e+00 3 -1.45930733e+01 9.59547585e+00 -2.13744479e+01 | -1.45930733e+01 9.59547585e+00 -2.13744479e+01 4 -8.18269772e+00 -9.29738963e+00 1.24653781e+01 | -8.18269772e+00 -9.29738963e+00 1.24653781e+01 5 1.42113703e+01 9.69594289e+00 5.09907878e+00 | 1.42113703e+01 9.69594289e+00 5.09907878e+00 6 8.56440076e+00 -9.99402911e+00 3.80999101e+00 | 8.56440076e+00 -9.99402911e+00 3.80999101e+00 7 -1.45930733e+01 9.59547585e+00 -2.13744479e+01 | -1.45930733e+01 9.59547585e+00 -2.13744479e+01 8 -8.18269772e+00 -9.29738963e+00 1.24653781e+01 | -8.18269772e+00 -9.29738963e+00 1.24653781e+01 9 1.42113703e+01 9.69594289e+00 5.09907878e+00 | 1.42113703e+01 9.69594289e+00 5.09907878e+00 10 8.56440076e+00 -9.99402911e+00 3.80999101e+00 | 8.56440076e+00 -9.99402911e+00 3.80999101e+00 11 -1.45930733e+01 9.59547585e+00 -2.13744479e+01 | -1.45930733e+01 9.59547585e+00 -2.13744479e+01 12 -8.18269772e+00 -9.29738963e+00 1.24653781e+01 | -8.18269772e+00 -9.29738963e+00 1.24653781e+01 13 1.42113703e+01 9.69594289e+00 5.09907878e+00 | 1.42113703e+01 9.69594289e+00 5.09907878e+00 14 8.56440076e+00 -9.99402911e+00 3.80999101e+00 | 8.56440076e+00 -9.99402911e+00 3.80999101e+00 15 -1.45930733e+01 9.59547585e+00 -2.13744479e+01 | -1.45930733e+01 9.59547585e+00 -2.13744479e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.7127963232 2^p V(r_1,...,r_N) = 10.7127963232 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 -1.43760373e+01 -8.32280569e+00 -1.28747850e+01 | -1.43760373e+01 -8.32280569e+00 -1.28747850e+01 1 2.22293071e+01 1.54910171e+01 -1.59328792e+01 | 2.22293071e+01 1.54910171e+01 -1.59328792e+01 2 8.83194714e+00 -8.29305346e+00 1.69394690e+01 | 8.83194714e+00 -8.29305346e+00 1.69394690e+01 3 -1.66852170e+01 1.12484201e+00 1.18681953e+01 | -1.66852170e+01 1.12484201e+00 1.18681953e+01 4 -1.43760373e+01 -8.32280569e+00 -1.28747850e+01 | -1.43760373e+01 -8.32280569e+00 -1.28747850e+01 5 2.22293071e+01 1.54910171e+01 -1.59328792e+01 | 2.22293071e+01 1.54910171e+01 -1.59328792e+01 6 8.83194714e+00 -8.29305346e+00 1.69394690e+01 | 8.83194714e+00 -8.29305346e+00 1.69394690e+01 7 -1.66852170e+01 1.12484201e+00 1.18681953e+01 | -1.66852170e+01 1.12484201e+00 1.18681953e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.44910215298 2^p V(r_1,...,r_N) = -2.44910215298 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 -6.30495058e+00 -6.55616401e+00 -4.62741008e+00 | -6.30495058e+00 -6.55616401e+00 -4.62741008e+00 1 5.65809328e+00 1.44599284e+01 9.63151458e+00 | 5.65809328e+00 1.44599284e+01 9.63151458e+00 2 2.63487556e+00 -1.39849000e+01 -8.10069623e+00 | 2.63487556e+00 -1.39849000e+01 -8.10069623e+00 3 -1.98801826e+00 6.08113562e+00 3.09659173e+00 | -1.98801826e+00 6.08113562e+00 3.09659173e+00 4 -6.30495058e+00 -6.55616401e+00 -4.62741008e+00 | -6.30495058e+00 -6.55616401e+00 -4.62741008e+00 5 5.65809328e+00 1.44599284e+01 9.63151458e+00 | 5.65809328e+00 1.44599284e+01 9.63151458e+00 6 2.63487556e+00 -1.39849000e+01 -8.10069623e+00 | 2.63487556e+00 -1.39849000e+01 -8.10069623e+00 7 -1.98801826e+00 6.08113562e+00 3.09659173e+00 | -1.98801826e+00 6.08113562e+00 3.09659173e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TTT (Configuration in file "config-CuNi-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)) = 1673.77912408 2^p V(r_1,...,r_N) = 1673.77912408 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 -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 | -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 1 1.51984417e+02 8.17388346e+01 -9.00703049e+01 | 1.51984417e+02 8.17388346e+01 -9.00703049e+01 2 1.23789688e+02 -1.61748706e+02 1.41013589e+02 | 1.23789688e+02 -1.61748706e+02 1.41013589e+02 3 -1.34748181e+02 1.90187993e+02 1.36506607e+02 | -1.34748181e+02 1.90187993e+02 1.36506607e+02 4 -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 | -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 5 1.51984417e+02 8.17388346e+01 -9.00703049e+01 | 1.51984417e+02 8.17388346e+01 -9.00703049e+01 6 1.23789688e+02 -1.61748706e+02 1.41013589e+02 | 1.23789688e+02 -1.61748706e+02 1.41013589e+02 7 -1.34748181e+02 1.90187993e+02 1.36506607e+02 | -1.34748181e+02 1.90187993e+02 1.36506607e+02 8 -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 | -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 9 1.51984417e+02 8.17388346e+01 -9.00703049e+01 | 1.51984417e+02 8.17388346e+01 -9.00703049e+01 10 1.23789688e+02 -1.61748706e+02 1.41013589e+02 | 1.23789688e+02 -1.61748706e+02 1.41013589e+02 11 -1.34748181e+02 1.90187993e+02 1.36506607e+02 | -1.34748181e+02 1.90187993e+02 1.36506607e+02 12 -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 | -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 13 1.51984417e+02 8.17388346e+01 -9.00703049e+01 | 1.51984417e+02 8.17388346e+01 -9.00703049e+01 14 1.23789688e+02 -1.61748706e+02 1.41013589e+02 | 1.23789688e+02 -1.61748706e+02 1.41013589e+02 15 -1.34748181e+02 1.90187993e+02 1.36506607e+02 | -1.34748181e+02 1.90187993e+02 1.36506607e+02 16 -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 | -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 17 1.51984417e+02 8.17388346e+01 -9.00703049e+01 | 1.51984417e+02 8.17388346e+01 -9.00703049e+01 18 1.23789688e+02 -1.61748706e+02 1.41013589e+02 | 1.23789688e+02 -1.61748706e+02 1.41013589e+02 19 -1.34748181e+02 1.90187993e+02 1.36506607e+02 | -1.34748181e+02 1.90187993e+02 1.36506607e+02 20 -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 | -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 21 1.51984417e+02 8.17388346e+01 -9.00703049e+01 | 1.51984417e+02 8.17388346e+01 -9.00703049e+01 22 1.23789688e+02 -1.61748706e+02 1.41013589e+02 | 1.23789688e+02 -1.61748706e+02 1.41013589e+02 23 -1.34748181e+02 1.90187993e+02 1.36506607e+02 | -1.34748181e+02 1.90187993e+02 1.36506607e+02 24 -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 | -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 25 1.51984417e+02 8.17388346e+01 -9.00703049e+01 | 1.51984417e+02 8.17388346e+01 -9.00703049e+01 26 1.23789688e+02 -1.61748706e+02 1.41013589e+02 | 1.23789688e+02 -1.61748706e+02 1.41013589e+02 27 -1.34748181e+02 1.90187993e+02 1.36506607e+02 | -1.34748181e+02 1.90187993e+02 1.36506607e+02 28 -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 | -1.41025925e+02 -1.10178121e+02 -1.87449891e+02 29 1.51984417e+02 8.17388346e+01 -9.00703049e+01 | 1.51984417e+02 8.17388346e+01 -9.00703049e+01 30 1.23789688e+02 -1.61748706e+02 1.41013589e+02 | 1.23789688e+02 -1.61748706e+02 1.41013589e+02 31 -1.34748181e+02 1.90187993e+02 1.36506607e+02 | -1.34748181e+02 1.90187993e+02 1.36506607e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TTF (Configuration in file "config-CuNi-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)) = -8.02109462327 2^p V(r_1,...,r_N) = -8.02109462327 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 1.10836707e+01 -2.31440880e+00 -7.43384779e+00 | 1.10836707e+01 -2.31440880e+00 -7.43384779e+00 1 -9.69675772e+00 1.78459710e+00 -5.21486647e+00 | -9.69675772e+00 1.78459710e+00 -5.21486647e+00 2 -1.52013852e+01 -8.86355526e+00 5.37622401e+00 | -1.52013852e+01 -8.86355526e+00 5.37622401e+00 3 1.38144723e+01 9.39336697e+00 7.27249025e+00 | 1.38144723e+01 9.39336697e+00 7.27249025e+00 4 1.10836707e+01 -2.31440880e+00 -7.43384779e+00 | 1.10836707e+01 -2.31440880e+00 -7.43384779e+00 5 -9.69675772e+00 1.78459710e+00 -5.21486647e+00 | -9.69675772e+00 1.78459710e+00 -5.21486647e+00 6 -1.52013852e+01 -8.86355526e+00 5.37622401e+00 | -1.52013852e+01 -8.86355526e+00 5.37622401e+00 7 1.38144723e+01 9.39336697e+00 7.27249025e+00 | 1.38144723e+01 9.39336697e+00 7.27249025e+00 8 1.10836707e+01 -2.31440880e+00 -7.43384779e+00 | 1.10836707e+01 -2.31440880e+00 -7.43384779e+00 9 -9.69675772e+00 1.78459710e+00 -5.21486647e+00 | -9.69675772e+00 1.78459710e+00 -5.21486647e+00 10 -1.52013852e+01 -8.86355526e+00 5.37622401e+00 | -1.52013852e+01 -8.86355526e+00 5.37622401e+00 11 1.38144723e+01 9.39336697e+00 7.27249025e+00 | 1.38144723e+01 9.39336697e+00 7.27249025e+00 12 1.10836707e+01 -2.31440880e+00 -7.43384779e+00 | 1.10836707e+01 -2.31440880e+00 -7.43384779e+00 13 -9.69675772e+00 1.78459710e+00 -5.21486647e+00 | -9.69675772e+00 1.78459710e+00 -5.21486647e+00 14 -1.52013852e+01 -8.86355526e+00 5.37622401e+00 | -1.52013852e+01 -8.86355526e+00 5.37622401e+00 15 1.38144723e+01 9.39336697e+00 7.27249025e+00 | 1.38144723e+01 9.39336697e+00 7.27249025e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TFT (Configuration in file "config-CuNi-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)) = 40.206381968 2^p V(r_1,...,r_N) = 40.206381968 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 2.46994100e+01 -2.19538591e+01 2.27108531e+01 | 2.46994100e+01 -2.19538591e+01 2.27108531e+01 1 -2.00439227e+01 2.15595847e+01 1.98734791e+01 | -2.00439227e+01 2.15595847e+01 1.98734791e+01 2 -1.63896266e+01 -1.56482201e+01 -2.30284827e+01 | -1.63896266e+01 -1.56482201e+01 -2.30284827e+01 3 1.17341393e+01 1.60424945e+01 -1.95558496e+01 | 1.17341393e+01 1.60424945e+01 -1.95558496e+01 4 2.46994100e+01 -2.19538591e+01 2.27108531e+01 | 2.46994100e+01 -2.19538591e+01 2.27108531e+01 5 -2.00439227e+01 2.15595847e+01 1.98734791e+01 | -2.00439227e+01 2.15595847e+01 1.98734791e+01 6 -1.63896266e+01 -1.56482201e+01 -2.30284827e+01 | -1.63896266e+01 -1.56482201e+01 -2.30284827e+01 7 1.17341393e+01 1.60424945e+01 -1.95558496e+01 | 1.17341393e+01 1.60424945e+01 -1.95558496e+01 8 2.46994100e+01 -2.19538591e+01 2.27108531e+01 | 2.46994100e+01 -2.19538591e+01 2.27108531e+01 9 -2.00439227e+01 2.15595847e+01 1.98734791e+01 | -2.00439227e+01 2.15595847e+01 1.98734791e+01 10 -1.63896266e+01 -1.56482201e+01 -2.30284827e+01 | -1.63896266e+01 -1.56482201e+01 -2.30284827e+01 11 1.17341393e+01 1.60424945e+01 -1.95558496e+01 | 1.17341393e+01 1.60424945e+01 -1.95558496e+01 12 2.46994100e+01 -2.19538591e+01 2.27108531e+01 | 2.46994100e+01 -2.19538591e+01 2.27108531e+01 13 -2.00439227e+01 2.15595847e+01 1.98734791e+01 | -2.00439227e+01 2.15595847e+01 1.98734791e+01 14 -1.63896266e+01 -1.56482201e+01 -2.30284827e+01 | -1.63896266e+01 -1.56482201e+01 -2.30284827e+01 15 1.17341393e+01 1.60424945e+01 -1.95558496e+01 | 1.17341393e+01 1.60424945e+01 -1.95558496e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TFF (Configuration in file "config-CuNi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.2205638717 2^p V(r_1,...,r_N) = -10.2205638717 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 -4.60757248e+00 -2.99632287e+00 -7.24815462e+00 | -4.60757248e+00 -2.99632287e+00 -7.24815462e+00 1 9.40544782e-01 8.36591673e-01 -8.85481728e-01 | 9.40544782e-01 8.36591673e-01 -8.85481728e-01 2 5.71269022e+00 -2.82130456e+00 7.16596469e+00 | 5.71269022e+00 -2.82130456e+00 7.16596469e+00 3 -2.04566253e+00 4.98103576e+00 9.67671655e-01 | -2.04566253e+00 4.98103576e+00 9.67671655e-01 4 -4.60757248e+00 -2.99632287e+00 -7.24815462e+00 | -4.60757248e+00 -2.99632287e+00 -7.24815462e+00 5 9.40544782e-01 8.36591673e-01 -8.85481728e-01 | 9.40544782e-01 8.36591673e-01 -8.85481728e-01 6 5.71269022e+00 -2.82130456e+00 7.16596469e+00 | 5.71269022e+00 -2.82130456e+00 7.16596469e+00 7 -2.04566253e+00 4.98103576e+00 9.67671655e-01 | -2.04566253e+00 4.98103576e+00 9.67671655e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FTT (Configuration in file "config-CuNi-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)) = 36.5487987386 2^p V(r_1,...,r_N) = 36.5487987386 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 -1.62909230e+01 2.32257793e+01 1.39242096e+01 | -1.62909230e+01 2.32257793e+01 1.39242096e+01 1 2.63305948e+01 -5.57793840e+00 1.13359405e+01 | 2.63305948e+01 -5.57793840e+00 1.13359405e+01 2 9.49269896e+00 -5.13011627e+00 4.37836052e+00 | 9.49269896e+00 -5.13011627e+00 4.37836052e+00 3 -1.95323708e+01 -1.25177246e+01 -2.96385106e+01 | -1.95323708e+01 -1.25177246e+01 -2.96385106e+01 4 -1.62909230e+01 2.32257793e+01 1.39242096e+01 | -1.62909230e+01 2.32257793e+01 1.39242096e+01 5 2.63305948e+01 -5.57793840e+00 1.13359405e+01 | 2.63305948e+01 -5.57793840e+00 1.13359405e+01 6 9.49269896e+00 -5.13011627e+00 4.37836052e+00 | 9.49269896e+00 -5.13011627e+00 4.37836052e+00 7 -1.95323708e+01 -1.25177246e+01 -2.96385106e+01 | -1.95323708e+01 -1.25177246e+01 -2.96385106e+01 8 -1.62909230e+01 2.32257793e+01 1.39242096e+01 | -1.62909230e+01 2.32257793e+01 1.39242096e+01 9 2.63305948e+01 -5.57793840e+00 1.13359405e+01 | 2.63305948e+01 -5.57793840e+00 1.13359405e+01 10 9.49269896e+00 -5.13011627e+00 4.37836052e+00 | 9.49269896e+00 -5.13011627e+00 4.37836052e+00 11 -1.95323708e+01 -1.25177246e+01 -2.96385106e+01 | -1.95323708e+01 -1.25177246e+01 -2.96385106e+01 12 -1.62909230e+01 2.32257793e+01 1.39242096e+01 | -1.62909230e+01 2.32257793e+01 1.39242096e+01 13 2.63305948e+01 -5.57793840e+00 1.13359405e+01 | 2.63305948e+01 -5.57793840e+00 1.13359405e+01 14 9.49269896e+00 -5.13011627e+00 4.37836052e+00 | 9.49269896e+00 -5.13011627e+00 4.37836052e+00 15 -1.95323708e+01 -1.25177246e+01 -2.96385106e+01 | -1.95323708e+01 -1.25177246e+01 -2.96385106e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FTF (Configuration in file "config-CuNi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.64116821845 2^p V(r_1,...,r_N) = -8.64116821845 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 -3.19463061e+00 8.04556950e-01 -3.13780787e+00 | -3.19463061e+00 8.04556950e-01 -3.13780787e+00 1 3.88470338e+00 2.09625139e+00 -6.11493497e+00 | 3.88470338e+00 2.09625139e+00 -6.11493497e+00 2 7.21955724e+00 -3.70422599e+00 4.13324081e+00 | 7.21955724e+00 -3.70422599e+00 4.13324081e+00 3 -7.90963000e+00 8.03417644e-01 5.11950204e+00 | -7.90963000e+00 8.03417644e-01 5.11950204e+00 4 -3.19463061e+00 8.04556950e-01 -3.13780787e+00 | -3.19463061e+00 8.04556950e-01 -3.13780787e+00 5 3.88470338e+00 2.09625139e+00 -6.11493497e+00 | 3.88470338e+00 2.09625139e+00 -6.11493497e+00 6 7.21955724e+00 -3.70422599e+00 4.13324081e+00 | 7.21955724e+00 -3.70422599e+00 4.13324081e+00 7 -7.90963000e+00 8.03417644e-01 5.11950204e+00 | -7.90963000e+00 8.03417644e-01 5.11950204e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FFT (Configuration in file "config-CuNi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.54174267909 2^p V(r_1,...,r_N) = -9.54174267909 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 -3.81373937e+00 -6.61159839e+00 4.65132641e+00 | -3.81373937e+00 -6.61159839e+00 4.65132641e+00 1 3.76735040e+00 1.65551501e+00 -1.99530725e+00 | 3.76735040e+00 1.65551501e+00 -1.99530725e+00 2 3.09905906e+00 -2.03897514e+00 1.40443872e-01 | 3.09905906e+00 -2.03897514e+00 1.40443872e-01 3 -3.05267009e+00 6.99505852e+00 -2.79646303e+00 | -3.05267009e+00 6.99505852e+00 -2.79646303e+00 4 -3.81373937e+00 -6.61159839e+00 4.65132641e+00 | -3.81373937e+00 -6.61159839e+00 4.65132641e+00 5 3.76735040e+00 1.65551501e+00 -1.99530725e+00 | 3.76735040e+00 1.65551501e+00 -1.99530725e+00 6 3.09905906e+00 -2.03897514e+00 1.40443872e-01 | 3.09905906e+00 -2.03897514e+00 1.40443872e-01 7 -3.05267009e+00 6.99505852e+00 -2.79646303e+00 | -3.05267009e+00 6.99505852e+00 -2.79646303e+00 ------------------------------------------------------------------------------------------------------------------------ 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. === Verification check vc-periodicity-support end (2018-05-10 19:54:05) ===