Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:16:14) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 Supported species : O Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 11.9447657488423 2^p V(r_1,...,r_N) = 11.944765748842288 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 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 | 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 1 -3.63939486e+00 2.67345171e+00 -6.93099912e-01 | -3.63939486e+00 2.67345171e+00 -6.93099912e-01 2 2.82306304e-01 7.07331576e-01 3.75425508e-01 | 2.82306304e-01 7.07331576e-01 3.75425508e-01 3 6.47038554e-01 -1.50215188e-02 9.74766048e-01 | 6.47038554e-01 -1.50215188e-02 9.74766048e-01 4 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 | 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 5 -3.63939486e+00 2.67345171e+00 -6.93099912e-01 | -3.63939486e+00 2.67345171e+00 -6.93099912e-01 6 2.82306304e-01 7.07331576e-01 3.75425508e-01 | 2.82306304e-01 7.07331576e-01 3.75425508e-01 7 6.47038554e-01 -1.50215188e-02 9.74766048e-01 | 6.47038554e-01 -1.50215188e-02 9.74766048e-01 8 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 | 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 9 -3.63939486e+00 2.67345171e+00 -6.93099912e-01 | -3.63939486e+00 2.67345171e+00 -6.93099912e-01 10 2.82306304e-01 7.07331576e-01 3.75425508e-01 | 2.82306304e-01 7.07331576e-01 3.75425508e-01 11 6.47038554e-01 -1.50215188e-02 9.74766048e-01 | 6.47038554e-01 -1.50215188e-02 9.74766048e-01 12 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 | 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 13 -3.63939486e+00 2.67345171e+00 -6.93099912e-01 | -3.63939486e+00 2.67345171e+00 -6.93099912e-01 14 2.82306304e-01 7.07331576e-01 3.75425508e-01 | 2.82306304e-01 7.07331576e-01 3.75425508e-01 15 6.47038554e-01 -1.50215188e-02 9.74766048e-01 | 6.47038554e-01 -1.50215188e-02 9.74766048e-01 16 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 | 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 17 -3.63939486e+00 2.67345171e+00 -6.93099912e-01 | -3.63939486e+00 2.67345171e+00 -6.93099912e-01 18 2.82306304e-01 7.07331576e-01 3.75425508e-01 | 2.82306304e-01 7.07331576e-01 3.75425508e-01 19 6.47038554e-01 -1.50215188e-02 9.74766048e-01 | 6.47038554e-01 -1.50215188e-02 9.74766048e-01 20 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 | 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 21 -3.63939486e+00 2.67345171e+00 -6.93099912e-01 | -3.63939486e+00 2.67345171e+00 -6.93099912e-01 22 2.82306304e-01 7.07331576e-01 3.75425508e-01 | 2.82306304e-01 7.07331576e-01 3.75425508e-01 23 6.47038554e-01 -1.50215188e-02 9.74766048e-01 | 6.47038554e-01 -1.50215188e-02 9.74766048e-01 24 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 | 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 25 -3.63939486e+00 2.67345171e+00 -6.93099912e-01 | -3.63939486e+00 2.67345171e+00 -6.93099912e-01 26 2.82306304e-01 7.07331576e-01 3.75425508e-01 | 2.82306304e-01 7.07331576e-01 3.75425508e-01 27 6.47038554e-01 -1.50215188e-02 9.74766048e-01 | 6.47038554e-01 -1.50215188e-02 9.74766048e-01 28 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 | 2.71005000e+00 -3.36576176e+00 -6.57091644e-01 29 -3.63939486e+00 2.67345171e+00 -6.93099912e-01 | -3.63939486e+00 2.67345171e+00 -6.93099912e-01 30 2.82306304e-01 7.07331576e-01 3.75425508e-01 | 2.82306304e-01 7.07331576e-01 3.75425508e-01 31 6.47038554e-01 -1.50215188e-02 9.74766048e-01 | 6.47038554e-01 -1.50215188e-02 9.74766048e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 3.144550601177777 2^p V(r_1,...,r_N) = 3.144550601177791 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 3.60206883e+00 5.04128565e+00 -4.24894284e+00 | 3.60206883e+00 5.04128565e+00 -4.24894284e+00 1 -5.29246340e+00 -3.36989901e+00 -2.66406829e+00 | -5.29246340e+00 -3.36989901e+00 -2.66406829e+00 2 -1.25035935e-01 3.49021804e-01 1.95686314e+00 | -1.25035935e-01 3.49021804e-01 1.95686314e+00 3 1.81543051e+00 -2.02040844e+00 4.95614799e+00 | 1.81543051e+00 -2.02040844e+00 4.95614799e+00 4 3.60206883e+00 5.04128565e+00 -4.24894284e+00 | 3.60206883e+00 5.04128565e+00 -4.24894284e+00 5 -5.29246340e+00 -3.36989901e+00 -2.66406829e+00 | -5.29246340e+00 -3.36989901e+00 -2.66406829e+00 6 -1.25035935e-01 3.49021804e-01 1.95686314e+00 | -1.25035935e-01 3.49021804e-01 1.95686314e+00 7 1.81543051e+00 -2.02040844e+00 4.95614799e+00 | 1.81543051e+00 -2.02040844e+00 4.95614799e+00 8 3.60206883e+00 5.04128565e+00 -4.24894284e+00 | 3.60206883e+00 5.04128565e+00 -4.24894284e+00 9 -5.29246340e+00 -3.36989901e+00 -2.66406829e+00 | -5.29246340e+00 -3.36989901e+00 -2.66406829e+00 10 -1.25035935e-01 3.49021804e-01 1.95686314e+00 | -1.25035935e-01 3.49021804e-01 1.95686314e+00 11 1.81543051e+00 -2.02040844e+00 4.95614799e+00 | 1.81543051e+00 -2.02040844e+00 4.95614799e+00 12 3.60206883e+00 5.04128565e+00 -4.24894284e+00 | 3.60206883e+00 5.04128565e+00 -4.24894284e+00 13 -5.29246340e+00 -3.36989901e+00 -2.66406829e+00 | -5.29246340e+00 -3.36989901e+00 -2.66406829e+00 14 -1.25035935e-01 3.49021804e-01 1.95686314e+00 | -1.25035935e-01 3.49021804e-01 1.95686314e+00 15 1.81543051e+00 -2.02040844e+00 4.95614799e+00 | 1.81543051e+00 -2.02040844e+00 4.95614799e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 1.1885387924770132 2^p V(r_1,...,r_N) = 1.1885387924770106 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 1.64293291e+00 -2.38231654e+00 -2.26406864e+00 | 1.64293291e+00 -2.38231654e+00 -2.26406864e+00 1 -2.94477379e-01 1.18959168e+00 -2.98187362e-01 | -2.94477379e-01 1.18959168e+00 -2.98187362e-01 2 -3.57916908e+00 -3.35949476e+00 8.56595467e-01 | -3.57916908e+00 -3.35949476e+00 8.56595467e-01 3 2.23071355e+00 4.55221962e+00 1.70566054e+00 | 2.23071355e+00 4.55221962e+00 1.70566054e+00 4 1.64293291e+00 -2.38231654e+00 -2.26406864e+00 | 1.64293291e+00 -2.38231654e+00 -2.26406864e+00 5 -2.94477379e-01 1.18959168e+00 -2.98187362e-01 | -2.94477379e-01 1.18959168e+00 -2.98187362e-01 6 -3.57916908e+00 -3.35949476e+00 8.56595467e-01 | -3.57916908e+00 -3.35949476e+00 8.56595467e-01 7 2.23071355e+00 4.55221962e+00 1.70566054e+00 | 2.23071355e+00 4.55221962e+00 1.70566054e+00 8 1.64293291e+00 -2.38231654e+00 -2.26406864e+00 | 1.64293291e+00 -2.38231654e+00 -2.26406864e+00 9 -2.94477379e-01 1.18959168e+00 -2.98187362e-01 | -2.94477379e-01 1.18959168e+00 -2.98187362e-01 10 -3.57916908e+00 -3.35949476e+00 8.56595467e-01 | -3.57916908e+00 -3.35949476e+00 8.56595467e-01 11 2.23071355e+00 4.55221962e+00 1.70566054e+00 | 2.23071355e+00 4.55221962e+00 1.70566054e+00 12 1.64293291e+00 -2.38231654e+00 -2.26406864e+00 | 1.64293291e+00 -2.38231654e+00 -2.26406864e+00 13 -2.94477379e-01 1.18959168e+00 -2.98187362e-01 | -2.94477379e-01 1.18959168e+00 -2.98187362e-01 14 -3.57916908e+00 -3.35949476e+00 8.56595467e-01 | -3.57916908e+00 -3.35949476e+00 8.56595467e-01 15 2.23071355e+00 4.55221962e+00 1.70566054e+00 | 2.23071355e+00 4.55221962e+00 1.70566054e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = -3.3341292741669464 2^p V(r_1,...,r_N) = -3.3341292741669464 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 3.12507184e-01 -6.07664857e-01 -3.15553891e-01 | 3.12507184e-01 -6.07664857e-01 -3.15553891e-01 1 -8.14154415e-01 4.60422303e-01 -8.31935786e-01 | -8.14154415e-01 4.60422303e-01 -8.31935786e-01 2 -1.28518810e+00 -1.42630985e+00 3.76757458e-01 | -1.28518810e+00 -1.42630985e+00 3.76757458e-01 3 1.78683533e+00 1.57355241e+00 7.70732220e-01 | 1.78683533e+00 1.57355241e+00 7.70732220e-01 4 3.12507184e-01 -6.07664857e-01 -3.15553891e-01 | 3.12507184e-01 -6.07664857e-01 -3.15553891e-01 5 -8.14154415e-01 4.60422303e-01 -8.31935786e-01 | -8.14154415e-01 4.60422303e-01 -8.31935786e-01 6 -1.28518810e+00 -1.42630985e+00 3.76757458e-01 | -1.28518810e+00 -1.42630985e+00 3.76757458e-01 7 1.78683533e+00 1.57355241e+00 7.70732220e-01 | 1.78683533e+00 1.57355241e+00 7.70732220e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 5.87335045869111 2^p V(r_1,...,r_N) = 5.873350458691114 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 -4.04956880e+00 -1.65694799e+00 4.38361008e+00 | -4.04956880e+00 -1.65694799e+00 4.38361008e+00 1 2.51900563e+00 3.25615535e-01 -1.68343161e+00 | 2.51900563e+00 3.25615535e-01 -1.68343161e+00 2 7.28348804e+00 -4.60747692e+00 -9.00954844e-01 | 7.28348804e+00 -4.60747692e+00 -9.00954844e-01 3 -5.75292486e+00 5.93880938e+00 -1.79922363e+00 | -5.75292486e+00 5.93880938e+00 -1.79922363e+00 4 -4.04956880e+00 -1.65694799e+00 4.38361008e+00 | -4.04956880e+00 -1.65694799e+00 4.38361008e+00 5 2.51900563e+00 3.25615535e-01 -1.68343161e+00 | 2.51900563e+00 3.25615535e-01 -1.68343161e+00 6 7.28348804e+00 -4.60747692e+00 -9.00954844e-01 | 7.28348804e+00 -4.60747692e+00 -9.00954844e-01 7 -5.75292486e+00 5.93880938e+00 -1.79922363e+00 | -5.75292486e+00 5.93880938e+00 -1.79922363e+00 8 -4.04956880e+00 -1.65694799e+00 4.38361008e+00 | -4.04956880e+00 -1.65694799e+00 4.38361008e+00 9 2.51900563e+00 3.25615535e-01 -1.68343161e+00 | 2.51900563e+00 3.25615535e-01 -1.68343161e+00 10 7.28348804e+00 -4.60747692e+00 -9.00954844e-01 | 7.28348804e+00 -4.60747692e+00 -9.00954844e-01 11 -5.75292486e+00 5.93880938e+00 -1.79922363e+00 | -5.75292486e+00 5.93880938e+00 -1.79922363e+00 12 -4.04956880e+00 -1.65694799e+00 4.38361008e+00 | -4.04956880e+00 -1.65694799e+00 4.38361008e+00 13 2.51900563e+00 3.25615535e-01 -1.68343161e+00 | 2.51900563e+00 3.25615535e-01 -1.68343161e+00 14 7.28348804e+00 -4.60747692e+00 -9.00954844e-01 | 7.28348804e+00 -4.60747692e+00 -9.00954844e-01 15 -5.75292486e+00 5.93880938e+00 -1.79922363e+00 | -5.75292486e+00 5.93880938e+00 -1.79922363e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = -2.733561813627487 2^p V(r_1,...,r_N) = -2.7335618136274875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.51074004e-01 -1.99943264e-01 -1.59639901e+00 | -9.51074004e-01 -1.99943264e-01 -1.59639901e+00 1 7.51168914e-01 -1.42213577e+00 -1.78232369e+00 | 7.51168914e-01 -1.42213577e+00 -1.78232369e+00 2 1.77771899e+00 3.91252665e-01 2.41821979e+00 | 1.77771899e+00 3.91252665e-01 2.41821979e+00 3 -1.57781390e+00 1.23082637e+00 9.60502898e-01 | -1.57781390e+00 1.23082637e+00 9.60502898e-01 4 -9.51074004e-01 -1.99943264e-01 -1.59639901e+00 | -9.51074004e-01 -1.99943264e-01 -1.59639901e+00 5 7.51168914e-01 -1.42213577e+00 -1.78232369e+00 | 7.51168914e-01 -1.42213577e+00 -1.78232369e+00 6 1.77771899e+00 3.91252665e-01 2.41821979e+00 | 1.77771899e+00 3.91252665e-01 2.41821979e+00 7 -1.57781390e+00 1.23082637e+00 9.60502898e-01 | -1.57781390e+00 1.23082637e+00 9.60502898e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = -0.7421129007315104 2^p V(r_1,...,r_N) = -0.7421129007315076 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 -1.50911898e+00 -1.15376822e+00 1.42983828e+00 | -1.50911898e+00 -1.15376822e+00 1.42983828e+00 1 2.59261323e+00 4.22034279e+00 4.22891335e+00 | 2.59261323e+00 4.22034279e+00 4.22891335e+00 2 2.59672476e+00 -5.83196110e+00 -4.22146375e+00 | 2.59672476e+00 -5.83196110e+00 -4.22146375e+00 3 -3.68021901e+00 2.76538652e+00 -1.43728788e+00 | -3.68021901e+00 2.76538652e+00 -1.43728788e+00 4 -1.50911898e+00 -1.15376822e+00 1.42983828e+00 | -1.50911898e+00 -1.15376822e+00 1.42983828e+00 5 2.59261323e+00 4.22034279e+00 4.22891335e+00 | 2.59261323e+00 4.22034279e+00 4.22891335e+00 6 2.59672476e+00 -5.83196110e+00 -4.22146375e+00 | 2.59672476e+00 -5.83196110e+00 -4.22146375e+00 7 -3.68021901e+00 2.76538652e+00 -1.43728788e+00 | -3.68021901e+00 2.76538652e+00 -1.43728788e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 247.3394450136175 2^p V(r_1,...,r_N) = 247.33944501361825 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 -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 | -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 1 1.64345518e+01 1.78690701e+01 -1.45993632e+01 | 1.64345518e+01 1.78690701e+01 -1.45993632e+01 2 3.38493079e+01 -3.48330897e+01 1.82105521e+01 | 3.38493079e+01 -3.48330897e+01 1.82105521e+01 3 -3.30223154e+01 2.97245369e+01 1.21537426e+01 | -3.30223154e+01 2.97245369e+01 1.21537426e+01 4 -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 | -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 5 1.64345518e+01 1.78690701e+01 -1.45993632e+01 | 1.64345518e+01 1.78690701e+01 -1.45993632e+01 6 3.38493079e+01 -3.48330897e+01 1.82105521e+01 | 3.38493079e+01 -3.48330897e+01 1.82105521e+01 7 -3.30223154e+01 2.97245369e+01 1.21537426e+01 | -3.30223154e+01 2.97245369e+01 1.21537426e+01 8 -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 | -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 9 1.64345518e+01 1.78690701e+01 -1.45993632e+01 | 1.64345518e+01 1.78690701e+01 -1.45993632e+01 10 3.38493079e+01 -3.48330897e+01 1.82105521e+01 | 3.38493079e+01 -3.48330897e+01 1.82105521e+01 11 -3.30223154e+01 2.97245369e+01 1.21537426e+01 | -3.30223154e+01 2.97245369e+01 1.21537426e+01 12 -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 | -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 13 1.64345518e+01 1.78690701e+01 -1.45993632e+01 | 1.64345518e+01 1.78690701e+01 -1.45993632e+01 14 3.38493079e+01 -3.48330897e+01 1.82105521e+01 | 3.38493079e+01 -3.48330897e+01 1.82105521e+01 15 -3.30223154e+01 2.97245369e+01 1.21537426e+01 | -3.30223154e+01 2.97245369e+01 1.21537426e+01 16 -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 | -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 17 1.64345518e+01 1.78690701e+01 -1.45993632e+01 | 1.64345518e+01 1.78690701e+01 -1.45993632e+01 18 3.38493079e+01 -3.48330897e+01 1.82105521e+01 | 3.38493079e+01 -3.48330897e+01 1.82105521e+01 19 -3.30223154e+01 2.97245369e+01 1.21537426e+01 | -3.30223154e+01 2.97245369e+01 1.21537426e+01 20 -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 | -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 21 1.64345518e+01 1.78690701e+01 -1.45993632e+01 | 1.64345518e+01 1.78690701e+01 -1.45993632e+01 22 3.38493079e+01 -3.48330897e+01 1.82105521e+01 | 3.38493079e+01 -3.48330897e+01 1.82105521e+01 23 -3.30223154e+01 2.97245369e+01 1.21537426e+01 | -3.30223154e+01 2.97245369e+01 1.21537426e+01 24 -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 | -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 25 1.64345518e+01 1.78690701e+01 -1.45993632e+01 | 1.64345518e+01 1.78690701e+01 -1.45993632e+01 26 3.38493079e+01 -3.48330897e+01 1.82105521e+01 | 3.38493079e+01 -3.48330897e+01 1.82105521e+01 27 -3.30223154e+01 2.97245369e+01 1.21537426e+01 | -3.30223154e+01 2.97245369e+01 1.21537426e+01 28 -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 | -1.72615442e+01 -1.27605173e+01 -1.57649315e+01 29 1.64345518e+01 1.78690701e+01 -1.45993632e+01 | 1.64345518e+01 1.78690701e+01 -1.45993632e+01 30 3.38493079e+01 -3.48330897e+01 1.82105521e+01 | 3.38493079e+01 -3.48330897e+01 1.82105521e+01 31 -3.30223154e+01 2.97245369e+01 1.21537426e+01 | -3.30223154e+01 2.97245369e+01 1.21537426e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 202.7796718397712 2^p V(r_1,...,r_N) = 202.7796718397711 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 -4.26986972e+01 5.15143835e+01 -4.66993267e+01 | -4.26986972e+01 5.15143835e+01 -4.66993267e+01 1 4.32628094e+01 -6.98977171e+01 -4.54937522e+01 | 4.32628094e+01 -6.98977171e+01 -4.54937522e+01 2 2.09787018e+01 4.73698189e+01 4.85272213e+01 | 2.09787018e+01 4.73698189e+01 4.85272213e+01 3 -2.15428140e+01 -2.89864852e+01 4.36658577e+01 | -2.15428140e+01 -2.89864852e+01 4.36658577e+01 4 -4.26986972e+01 5.15143835e+01 -4.66993267e+01 | -4.26986972e+01 5.15143835e+01 -4.66993267e+01 5 4.32628094e+01 -6.98977171e+01 -4.54937522e+01 | 4.32628094e+01 -6.98977171e+01 -4.54937522e+01 6 2.09787018e+01 4.73698189e+01 4.85272213e+01 | 2.09787018e+01 4.73698189e+01 4.85272213e+01 7 -2.15428140e+01 -2.89864852e+01 4.36658577e+01 | -2.15428140e+01 -2.89864852e+01 4.36658577e+01 8 -4.26986972e+01 5.15143835e+01 -4.66993267e+01 | -4.26986972e+01 5.15143835e+01 -4.66993267e+01 9 4.32628094e+01 -6.98977171e+01 -4.54937522e+01 | 4.32628094e+01 -6.98977171e+01 -4.54937522e+01 10 2.09787018e+01 4.73698189e+01 4.85272213e+01 | 2.09787018e+01 4.73698189e+01 4.85272213e+01 11 -2.15428140e+01 -2.89864852e+01 4.36658577e+01 | -2.15428140e+01 -2.89864852e+01 4.36658577e+01 12 -4.26986972e+01 5.15143835e+01 -4.66993267e+01 | -4.26986972e+01 5.15143835e+01 -4.66993267e+01 13 4.32628094e+01 -6.98977171e+01 -4.54937522e+01 | 4.32628094e+01 -6.98977171e+01 -4.54937522e+01 14 2.09787018e+01 4.73698189e+01 4.85272213e+01 | 2.09787018e+01 4.73698189e+01 4.85272213e+01 15 -2.15428140e+01 -2.89864852e+01 4.36658577e+01 | -2.15428140e+01 -2.89864852e+01 4.36658577e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 54.593193850001825 2^p V(r_1,...,r_N) = 54.59319385000183 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 1.32047369e+01 -1.97172698e+01 -5.81027256e+00 | 1.32047369e+01 -1.97172698e+01 -5.81027256e+00 1 -1.28012676e+01 1.81628678e+01 -1.55473443e+01 | -1.28012676e+01 1.81628678e+01 -1.55473443e+01 2 -3.75290567e+00 -1.10281401e+01 4.60981920e+00 | -3.75290567e+00 -1.10281401e+01 4.60981920e+00 3 3.34943639e+00 1.25825420e+01 1.67477977e+01 | 3.34943639e+00 1.25825420e+01 1.67477977e+01 4 1.32047369e+01 -1.97172698e+01 -5.81027256e+00 | 1.32047369e+01 -1.97172698e+01 -5.81027256e+00 5 -1.28012676e+01 1.81628678e+01 -1.55473443e+01 | -1.28012676e+01 1.81628678e+01 -1.55473443e+01 6 -3.75290567e+00 -1.10281401e+01 4.60981920e+00 | -3.75290567e+00 -1.10281401e+01 4.60981920e+00 7 3.34943639e+00 1.25825420e+01 1.67477977e+01 | 3.34943639e+00 1.25825420e+01 1.67477977e+01 8 1.32047369e+01 -1.97172698e+01 -5.81027256e+00 | 1.32047369e+01 -1.97172698e+01 -5.81027256e+00 9 -1.28012676e+01 1.81628678e+01 -1.55473443e+01 | -1.28012676e+01 1.81628678e+01 -1.55473443e+01 10 -3.75290567e+00 -1.10281401e+01 4.60981920e+00 | -3.75290567e+00 -1.10281401e+01 4.60981920e+00 11 3.34943639e+00 1.25825420e+01 1.67477977e+01 | 3.34943639e+00 1.25825420e+01 1.67477977e+01 12 1.32047369e+01 -1.97172698e+01 -5.81027256e+00 | 1.32047369e+01 -1.97172698e+01 -5.81027256e+00 13 -1.28012676e+01 1.81628678e+01 -1.55473443e+01 | -1.28012676e+01 1.81628678e+01 -1.55473443e+01 14 -3.75290567e+00 -1.10281401e+01 4.60981920e+00 | -3.75290567e+00 -1.10281401e+01 4.60981920e+00 15 3.34943639e+00 1.25825420e+01 1.67477977e+01 | 3.34943639e+00 1.25825420e+01 1.67477977e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 29.48745563404778 2^p V(r_1,...,r_N) = 29.487455634047784 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 1.02537542e+01 -1.13200999e+01 -1.54097797e+01 | 1.02537542e+01 -1.13200999e+01 -1.54097797e+01 1 -8.37913624e-01 3.32013263e+01 -2.42659026e+01 | -8.37913624e-01 3.32013263e+01 -2.42659026e+01 2 -5.40371452e+00 -2.76083484e+01 3.28107125e+01 | -5.40371452e+00 -2.76083484e+01 3.28107125e+01 3 -4.01212608e+00 5.72712201e+00 6.86496986e+00 | -4.01212608e+00 5.72712201e+00 6.86496986e+00 4 1.02537542e+01 -1.13200999e+01 -1.54097797e+01 | 1.02537542e+01 -1.13200999e+01 -1.54097797e+01 5 -8.37913624e-01 3.32013263e+01 -2.42659026e+01 | -8.37913624e-01 3.32013263e+01 -2.42659026e+01 6 -5.40371452e+00 -2.76083484e+01 3.28107125e+01 | -5.40371452e+00 -2.76083484e+01 3.28107125e+01 7 -4.01212608e+00 5.72712201e+00 6.86496986e+00 | -4.01212608e+00 5.72712201e+00 6.86496986e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 105.29918990535431 2^p V(r_1,...,r_N) = 105.2991899053545 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 -2.45143066e+01 -1.68676698e+01 -2.54761450e+01 | -2.45143066e+01 -1.68676698e+01 -2.54761450e+01 1 2.69315397e+01 9.38091592e+00 -2.10070385e+01 | 2.69315397e+01 9.38091592e+00 -2.10070385e+01 2 3.11151417e+01 -1.77067300e+01 1.77306064e+01 | 3.11151417e+01 -1.77067300e+01 1.77306064e+01 3 -3.35323748e+01 2.51934839e+01 2.87525771e+01 | -3.35323748e+01 2.51934839e+01 2.87525771e+01 4 -2.45143066e+01 -1.68676698e+01 -2.54761450e+01 | -2.45143066e+01 -1.68676698e+01 -2.54761450e+01 5 2.69315397e+01 9.38091592e+00 -2.10070385e+01 | 2.69315397e+01 9.38091592e+00 -2.10070385e+01 6 3.11151417e+01 -1.77067300e+01 1.77306064e+01 | 3.11151417e+01 -1.77067300e+01 1.77306064e+01 7 -3.35323748e+01 2.51934839e+01 2.87525771e+01 | -3.35323748e+01 2.51934839e+01 2.87525771e+01 8 -2.45143066e+01 -1.68676698e+01 -2.54761450e+01 | -2.45143066e+01 -1.68676698e+01 -2.54761450e+01 9 2.69315397e+01 9.38091592e+00 -2.10070385e+01 | 2.69315397e+01 9.38091592e+00 -2.10070385e+01 10 3.11151417e+01 -1.77067300e+01 1.77306064e+01 | 3.11151417e+01 -1.77067300e+01 1.77306064e+01 11 -3.35323748e+01 2.51934839e+01 2.87525771e+01 | -3.35323748e+01 2.51934839e+01 2.87525771e+01 12 -2.45143066e+01 -1.68676698e+01 -2.54761450e+01 | -2.45143066e+01 -1.68676698e+01 -2.54761450e+01 13 2.69315397e+01 9.38091592e+00 -2.10070385e+01 | 2.69315397e+01 9.38091592e+00 -2.10070385e+01 14 3.11151417e+01 -1.77067300e+01 1.77306064e+01 | 3.11151417e+01 -1.77067300e+01 1.77306064e+01 15 -3.35323748e+01 2.51934839e+01 2.87525771e+01 | -3.35323748e+01 2.51934839e+01 2.87525771e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 25.967599298290644 2^p V(r_1,...,r_N) = 25.967599298290654 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 -1.82722124e+01 -1.15229753e+01 -2.59946607e+01 | -1.82722124e+01 -1.15229753e+01 -2.59946607e+01 1 1.10871512e+01 -5.65337329e-01 -1.40577956e+01 | 1.10871512e+01 -5.65337329e-01 -1.40577956e+01 2 1.69198863e+01 -5.66563637e-01 2.15848224e+01 | 1.69198863e+01 -5.66563637e-01 2.15848224e+01 3 -9.73482516e+00 1.26548762e+01 1.84676339e+01 | -9.73482516e+00 1.26548762e+01 1.84676339e+01 4 -1.82722124e+01 -1.15229753e+01 -2.59946607e+01 | -1.82722124e+01 -1.15229753e+01 -2.59946607e+01 5 1.10871512e+01 -5.65337329e-01 -1.40577956e+01 | 1.10871512e+01 -5.65337329e-01 -1.40577956e+01 6 1.69198863e+01 -5.66563637e-01 2.15848224e+01 | 1.69198863e+01 -5.66563637e-01 2.15848224e+01 7 -9.73482516e+00 1.26548762e+01 1.84676339e+01 | -9.73482516e+00 1.26548762e+01 1.84676339e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 48.13703739715899 2^p V(r_1,...,r_N) = 48.137037397159 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 -2.68319090e+01 -2.25672302e+01 -2.42031510e+01 | -2.68319090e+01 -2.25672302e+01 -2.42031510e+01 1 1.44891904e+01 2.27460572e+01 -1.37220693e+01 | 1.44891904e+01 2.27460572e+01 -1.37220693e+01 2 4.57973260e+01 -2.56882815e+01 2.18086273e+01 | 4.57973260e+01 -2.56882815e+01 2.18086273e+01 3 -3.34546073e+01 2.55094544e+01 1.61165931e+01 | -3.34546073e+01 2.55094544e+01 1.61165931e+01 4 -2.68319090e+01 -2.25672302e+01 -2.42031510e+01 | -2.68319090e+01 -2.25672302e+01 -2.42031510e+01 5 1.44891904e+01 2.27460572e+01 -1.37220693e+01 | 1.44891904e+01 2.27460572e+01 -1.37220693e+01 6 4.57973260e+01 -2.56882815e+01 2.18086273e+01 | 4.57973260e+01 -2.56882815e+01 2.18086273e+01 7 -3.34546073e+01 2.55094544e+01 1.61165931e+01 | -3.34546073e+01 2.55094544e+01 1.61165931e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = TTT (Configuration in file "config-OZn-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)) = 1555.0049121945203 2^p V(r_1,...,r_N) = 1555.0049121945133 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 -2.77650852e+01 7.51107286e+01 -1.55605585e+01 | -2.77650852e+01 7.51107286e+01 -1.55605585e+01 1 -4.64407645e+00 2.19341606e+01 3.03837787e+01 | -4.64407645e+00 2.19341606e+01 3.03837787e+01 2 3.16663410e+01 -5.47157162e+01 6.45195308e+01 | 3.16663410e+01 -5.47157162e+01 6.45195308e+01 3 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 | 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 4 -2.77650852e+01 7.51107286e+01 -1.55605585e+01 | -2.77650852e+01 7.51107286e+01 -1.55605585e+01 5 -4.64407645e+00 2.19341606e+01 3.03837787e+01 | -4.64407645e+00 2.19341606e+01 3.03837787e+01 6 3.16663410e+01 -5.47157162e+01 6.45195308e+01 | 3.16663410e+01 -5.47157162e+01 6.45195308e+01 7 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 | 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 8 -2.77650852e+01 7.51107286e+01 -1.55605585e+01 | -2.77650852e+01 7.51107286e+01 -1.55605585e+01 9 -4.64407645e+00 2.19341606e+01 3.03837787e+01 | -4.64407645e+00 2.19341606e+01 3.03837787e+01 10 3.16663410e+01 -5.47157162e+01 6.45195308e+01 | 3.16663410e+01 -5.47157162e+01 6.45195308e+01 11 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 | 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 12 -2.77650852e+01 7.51107286e+01 -1.55605585e+01 | -2.77650852e+01 7.51107286e+01 -1.55605585e+01 13 -4.64407645e+00 2.19341606e+01 3.03837787e+01 | -4.64407645e+00 2.19341606e+01 3.03837787e+01 14 3.16663410e+01 -5.47157162e+01 6.45195308e+01 | 3.16663410e+01 -5.47157162e+01 6.45195308e+01 15 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 | 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 16 -2.77650852e+01 7.51107286e+01 -1.55605585e+01 | -2.77650852e+01 7.51107286e+01 -1.55605585e+01 17 -4.64407645e+00 2.19341606e+01 3.03837787e+01 | -4.64407645e+00 2.19341606e+01 3.03837787e+01 18 3.16663410e+01 -5.47157162e+01 6.45195308e+01 | 3.16663410e+01 -5.47157162e+01 6.45195308e+01 19 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 | 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 20 -2.77650852e+01 7.51107286e+01 -1.55605585e+01 | -2.77650852e+01 7.51107286e+01 -1.55605585e+01 21 -4.64407645e+00 2.19341606e+01 3.03837787e+01 | -4.64407645e+00 2.19341606e+01 3.03837787e+01 22 3.16663410e+01 -5.47157162e+01 6.45195308e+01 | 3.16663410e+01 -5.47157162e+01 6.45195308e+01 23 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 | 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 24 -2.77650852e+01 7.51107286e+01 -1.55605585e+01 | -2.77650852e+01 7.51107286e+01 -1.55605585e+01 25 -4.64407645e+00 2.19341606e+01 3.03837787e+01 | -4.64407645e+00 2.19341606e+01 3.03837787e+01 26 3.16663410e+01 -5.47157162e+01 6.45195308e+01 | 3.16663410e+01 -5.47157162e+01 6.45195308e+01 27 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 | 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 28 -2.77650852e+01 7.51107286e+01 -1.55605585e+01 | -2.77650852e+01 7.51107286e+01 -1.55605585e+01 29 -4.64407645e+00 2.19341606e+01 3.03837787e+01 | -4.64407645e+00 2.19341606e+01 3.03837787e+01 30 3.16663410e+01 -5.47157162e+01 6.45195308e+01 | 3.16663410e+01 -5.47157162e+01 6.45195308e+01 31 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 | 7.42820595e-01 -4.23291730e+01 -7.93427510e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = TTF (Configuration in file "config-OZn-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)) = 344.8525243465027 2^p V(r_1,...,r_N) = 344.85252434650306 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 -3.06660031e+01 1.91269572e+00 -9.83419150e+01 | -3.06660031e+01 1.91269572e+00 -9.83419150e+01 1 2.24512548e+01 -6.56464170e+00 -8.23840576e+01 | 2.24512548e+01 -6.56464170e+00 -8.23840576e+01 2 -1.30864283e+00 -5.97712185e-01 1.02641169e+02 | -1.30864283e+00 -5.97712185e-01 1.02641169e+02 3 9.52339109e+00 5.24965816e+00 7.80848039e+01 | 9.52339109e+00 5.24965816e+00 7.80848039e+01 4 -3.06660031e+01 1.91269572e+00 -9.83419150e+01 | -3.06660031e+01 1.91269572e+00 -9.83419150e+01 5 2.24512548e+01 -6.56464170e+00 -8.23840576e+01 | 2.24512548e+01 -6.56464170e+00 -8.23840576e+01 6 -1.30864283e+00 -5.97712185e-01 1.02641169e+02 | -1.30864283e+00 -5.97712185e-01 1.02641169e+02 7 9.52339109e+00 5.24965816e+00 7.80848039e+01 | 9.52339109e+00 5.24965816e+00 7.80848039e+01 8 -3.06660031e+01 1.91269572e+00 -9.83419150e+01 | -3.06660031e+01 1.91269572e+00 -9.83419150e+01 9 2.24512548e+01 -6.56464170e+00 -8.23840576e+01 | 2.24512548e+01 -6.56464170e+00 -8.23840576e+01 10 -1.30864283e+00 -5.97712185e-01 1.02641169e+02 | -1.30864283e+00 -5.97712185e-01 1.02641169e+02 11 9.52339109e+00 5.24965816e+00 7.80848039e+01 | 9.52339109e+00 5.24965816e+00 7.80848039e+01 12 -3.06660031e+01 1.91269572e+00 -9.83419150e+01 | -3.06660031e+01 1.91269572e+00 -9.83419150e+01 13 2.24512548e+01 -6.56464170e+00 -8.23840576e+01 | 2.24512548e+01 -6.56464170e+00 -8.23840576e+01 14 -1.30864283e+00 -5.97712185e-01 1.02641169e+02 | -1.30864283e+00 -5.97712185e-01 1.02641169e+02 15 9.52339109e+00 5.24965816e+00 7.80848039e+01 | 9.52339109e+00 5.24965816e+00 7.80848039e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = TFT (Configuration in file "config-OZn-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)) = 563.9261268748945 2^p V(r_1,...,r_N) = 563.9261268748938 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 3.75096716e+01 -1.30854405e+02 2.94232835e+01 | 3.75096716e+01 -1.30854405e+02 2.94232835e+01 1 -2.42894517e+01 1.10010177e+02 -3.05141248e+01 | -2.42894517e+01 1.10010177e+02 -3.05141248e+01 2 -4.01465109e+01 -1.21281410e+02 -5.35291205e+01 | -4.01465109e+01 -1.21281410e+02 -5.35291205e+01 3 2.69262910e+01 1.42125637e+02 5.46199618e+01 | 2.69262910e+01 1.42125637e+02 5.46199618e+01 4 3.75096716e+01 -1.30854405e+02 2.94232835e+01 | 3.75096716e+01 -1.30854405e+02 2.94232835e+01 5 -2.42894517e+01 1.10010177e+02 -3.05141248e+01 | -2.42894517e+01 1.10010177e+02 -3.05141248e+01 6 -4.01465109e+01 -1.21281410e+02 -5.35291205e+01 | -4.01465109e+01 -1.21281410e+02 -5.35291205e+01 7 2.69262910e+01 1.42125637e+02 5.46199618e+01 | 2.69262910e+01 1.42125637e+02 5.46199618e+01 8 3.75096716e+01 -1.30854405e+02 2.94232835e+01 | 3.75096716e+01 -1.30854405e+02 2.94232835e+01 9 -2.42894517e+01 1.10010177e+02 -3.05141248e+01 | -2.42894517e+01 1.10010177e+02 -3.05141248e+01 10 -4.01465109e+01 -1.21281410e+02 -5.35291205e+01 | -4.01465109e+01 -1.21281410e+02 -5.35291205e+01 11 2.69262910e+01 1.42125637e+02 5.46199618e+01 | 2.69262910e+01 1.42125637e+02 5.46199618e+01 12 3.75096716e+01 -1.30854405e+02 2.94232835e+01 | 3.75096716e+01 -1.30854405e+02 2.94232835e+01 13 -2.42894517e+01 1.10010177e+02 -3.05141248e+01 | -2.42894517e+01 1.10010177e+02 -3.05141248e+01 14 -4.01465109e+01 -1.21281410e+02 -5.35291205e+01 | -4.01465109e+01 -1.21281410e+02 -5.35291205e+01 15 2.69262910e+01 1.42125637e+02 5.46199618e+01 | 2.69262910e+01 1.42125637e+02 5.46199618e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = TFF (Configuration in file "config-OZn-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)) = 161.45891442547224 2^p V(r_1,...,r_N) = 161.4589144254723 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 -6.76994799e+01 -1.27557563e+02 -2.91537745e+01 | -6.76994799e+01 -1.27557563e+02 -2.91537745e+01 1 8.42826929e+01 1.25205095e+02 -2.71850158e+01 | 8.42826929e+01 1.25205095e+02 -2.71850158e+01 2 -8.26000801e+00 -3.92943383e+01 3.32904094e+01 | -8.26000801e+00 -3.92943383e+01 3.32904094e+01 3 -8.32320503e+00 4.16468059e+01 2.30483809e+01 | -8.32320503e+00 4.16468059e+01 2.30483809e+01 4 -6.76994799e+01 -1.27557563e+02 -2.91537745e+01 | -6.76994799e+01 -1.27557563e+02 -2.91537745e+01 5 8.42826929e+01 1.25205095e+02 -2.71850158e+01 | 8.42826929e+01 1.25205095e+02 -2.71850158e+01 6 -8.26000801e+00 -3.92943383e+01 3.32904094e+01 | -8.26000801e+00 -3.92943383e+01 3.32904094e+01 7 -8.32320503e+00 4.16468059e+01 2.30483809e+01 | -8.32320503e+00 4.16468059e+01 2.30483809e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = FTT (Configuration in file "config-OZn-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)) = 469.31997873322246 2^p V(r_1,...,r_N) = 469.3199787332225 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 -5.09570213e+01 -7.46282599e+00 8.38334387e+00 | -5.09570213e+01 -7.46282599e+00 8.38334387e+00 1 2.36220940e+01 -6.86543814e+01 5.39474773e+01 | 2.36220940e+01 -6.86543814e+01 5.39474773e+01 2 5.96824019e+01 5.94148287e+01 -5.79382519e+01 | 5.96824019e+01 5.94148287e+01 -5.79382519e+01 3 -3.23474746e+01 1.67023787e+01 -4.39256926e+00 | -3.23474746e+01 1.67023787e+01 -4.39256926e+00 4 -5.09570213e+01 -7.46282599e+00 8.38334387e+00 | -5.09570213e+01 -7.46282599e+00 8.38334387e+00 5 2.36220940e+01 -6.86543814e+01 5.39474773e+01 | 2.36220940e+01 -6.86543814e+01 5.39474773e+01 6 5.96824019e+01 5.94148287e+01 -5.79382519e+01 | 5.96824019e+01 5.94148287e+01 -5.79382519e+01 7 -3.23474746e+01 1.67023787e+01 -4.39256926e+00 | -3.23474746e+01 1.67023787e+01 -4.39256926e+00 8 -5.09570213e+01 -7.46282599e+00 8.38334387e+00 | -5.09570213e+01 -7.46282599e+00 8.38334387e+00 9 2.36220940e+01 -6.86543814e+01 5.39474773e+01 | 2.36220940e+01 -6.86543814e+01 5.39474773e+01 10 5.96824019e+01 5.94148287e+01 -5.79382519e+01 | 5.96824019e+01 5.94148287e+01 -5.79382519e+01 11 -3.23474746e+01 1.67023787e+01 -4.39256926e+00 | -3.23474746e+01 1.67023787e+01 -4.39256926e+00 12 -5.09570213e+01 -7.46282599e+00 8.38334387e+00 | -5.09570213e+01 -7.46282599e+00 8.38334387e+00 13 2.36220940e+01 -6.86543814e+01 5.39474773e+01 | 2.36220940e+01 -6.86543814e+01 5.39474773e+01 14 5.96824019e+01 5.94148287e+01 -5.79382519e+01 | 5.96824019e+01 5.94148287e+01 -5.79382519e+01 15 -3.23474746e+01 1.67023787e+01 -4.39256926e+00 | -3.23474746e+01 1.67023787e+01 -4.39256926e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = FTF (Configuration in file "config-OZn-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)) = 168.7981075240044 2^p V(r_1,...,r_N) = 168.79810752400442 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.24539765e+01 1.56657565e+01 -2.95410482e+01 | -9.24539765e+01 1.56657565e+01 -2.95410482e+01 1 8.63585707e+01 -1.51789794e+01 -5.48228889e+01 | 8.63585707e+01 -1.51789794e+01 -5.48228889e+01 2 7.30881221e+01 -1.04421588e+00 2.87852038e+01 | 7.30881221e+01 -1.04421588e+00 2.87852038e+01 3 -6.69927163e+01 5.57438829e-01 5.55787332e+01 | -6.69927163e+01 5.57438829e-01 5.55787332e+01 4 -9.24539765e+01 1.56657565e+01 -2.95410482e+01 | -9.24539765e+01 1.56657565e+01 -2.95410482e+01 5 8.63585707e+01 -1.51789794e+01 -5.48228889e+01 | 8.63585707e+01 -1.51789794e+01 -5.48228889e+01 6 7.30881221e+01 -1.04421588e+00 2.87852038e+01 | 7.30881221e+01 -1.04421588e+00 2.87852038e+01 7 -6.69927163e+01 5.57438829e-01 5.55787332e+01 | -6.69927163e+01 5.57438829e-01 5.55787332e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Zn, PBC = FFT (Configuration in file "config-OZn-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)) = 154.1973787731819 2^p V(r_1,...,r_N) = 154.197378773182 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 -4.93420069e+01 -5.27282293e+01 -2.13717721e+01 | -4.93420069e+01 -5.27282293e+01 -2.13717721e+01 1 5.66086211e+01 5.00733347e+01 -3.13085653e+01 | 5.66086211e+01 5.00733347e+01 -3.13085653e+01 2 3.25105783e+01 -3.35486442e+01 1.21028768e+01 | 3.25105783e+01 -3.35486442e+01 1.21028768e+01 3 -3.97771925e+01 3.62035388e+01 4.05774606e+01 | -3.97771925e+01 3.62035388e+01 4.05774606e+01 4 -4.93420069e+01 -5.27282293e+01 -2.13717721e+01 | -4.93420069e+01 -5.27282293e+01 -2.13717721e+01 5 5.66086211e+01 5.00733347e+01 -3.13085653e+01 | 5.66086211e+01 5.00733347e+01 -3.13085653e+01 6 3.25105783e+01 -3.35486442e+01 1.21028768e+01 | 3.25105783e+01 -3.35486442e+01 1.21028768e+01 7 -3.97771925e+01 3.62035388e+01 4.05774606e+01 | -3.97771925e+01 3.62035388e+01 4.05774606e+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. === Verification check vc-periodicity-support end (2022-11-30 10:16:14) ===