!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 Supported species : C Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 410.67848728401543 2^p V(r_1,...,r_N) = 410.67848728401447 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 4.52178544e+01 -4.53319344e+01 2.53594387e+01 | 4.52178544e+01 -4.53319344e+01 2.53594387e+01 1 -2.71536055e+01 3.99167986e+01 -4.03295543e+01 | -2.71536055e+01 3.99167986e+01 -4.03295543e+01 2 -2.30567201e+01 -2.10310892e+01 3.00949181e+01 | -2.30567201e+01 -2.10310892e+01 3.00949181e+01 3 4.99247119e+00 2.64462250e+01 -1.51248026e+01 | 4.99247119e+00 2.64462250e+01 -1.51248026e+01 4 4.52178544e+01 -4.53319344e+01 2.53594387e+01 | 4.52178544e+01 -4.53319344e+01 2.53594387e+01 5 -2.71536055e+01 3.99167986e+01 -4.03295543e+01 | -2.71536055e+01 3.99167986e+01 -4.03295543e+01 6 -2.30567201e+01 -2.10310892e+01 3.00949181e+01 | -2.30567201e+01 -2.10310892e+01 3.00949181e+01 7 4.99247119e+00 2.64462250e+01 -1.51248026e+01 | 4.99247119e+00 2.64462250e+01 -1.51248026e+01 8 4.52178544e+01 -4.53319344e+01 2.53594387e+01 | 4.52178544e+01 -4.53319344e+01 2.53594387e+01 9 -2.71536055e+01 3.99167986e+01 -4.03295543e+01 | -2.71536055e+01 3.99167986e+01 -4.03295543e+01 10 -2.30567201e+01 -2.10310892e+01 3.00949181e+01 | -2.30567201e+01 -2.10310892e+01 3.00949181e+01 11 4.99247119e+00 2.64462250e+01 -1.51248026e+01 | 4.99247119e+00 2.64462250e+01 -1.51248026e+01 12 4.52178544e+01 -4.53319344e+01 2.53594387e+01 | 4.52178544e+01 -4.53319344e+01 2.53594387e+01 13 -2.71536055e+01 3.99167986e+01 -4.03295543e+01 | -2.71536055e+01 3.99167986e+01 -4.03295543e+01 14 -2.30567201e+01 -2.10310892e+01 3.00949181e+01 | -2.30567201e+01 -2.10310892e+01 3.00949181e+01 15 4.99247119e+00 2.64462250e+01 -1.51248026e+01 | 4.99247119e+00 2.64462250e+01 -1.51248026e+01 16 4.52178544e+01 -4.53319344e+01 2.53594387e+01 | 4.52178544e+01 -4.53319344e+01 2.53594387e+01 17 -2.71536055e+01 3.99167986e+01 -4.03295543e+01 | -2.71536055e+01 3.99167986e+01 -4.03295543e+01 18 -2.30567201e+01 -2.10310892e+01 3.00949181e+01 | -2.30567201e+01 -2.10310892e+01 3.00949181e+01 19 4.99247119e+00 2.64462250e+01 -1.51248026e+01 | 4.99247119e+00 2.64462250e+01 -1.51248026e+01 20 4.52178544e+01 -4.53319344e+01 2.53594387e+01 | 4.52178544e+01 -4.53319344e+01 2.53594387e+01 21 -2.71536055e+01 3.99167986e+01 -4.03295543e+01 | -2.71536055e+01 3.99167986e+01 -4.03295543e+01 22 -2.30567201e+01 -2.10310892e+01 3.00949181e+01 | -2.30567201e+01 -2.10310892e+01 3.00949181e+01 23 4.99247119e+00 2.64462250e+01 -1.51248026e+01 | 4.99247119e+00 2.64462250e+01 -1.51248026e+01 24 4.52178544e+01 -4.53319344e+01 2.53594387e+01 | 4.52178544e+01 -4.53319344e+01 2.53594387e+01 25 -2.71536055e+01 3.99167986e+01 -4.03295543e+01 | -2.71536055e+01 3.99167986e+01 -4.03295543e+01 26 -2.30567201e+01 -2.10310892e+01 3.00949181e+01 | -2.30567201e+01 -2.10310892e+01 3.00949181e+01 27 4.99247119e+00 2.64462250e+01 -1.51248026e+01 | 4.99247119e+00 2.64462250e+01 -1.51248026e+01 28 4.52178544e+01 -4.53319344e+01 2.53594387e+01 | 4.52178544e+01 -4.53319344e+01 2.53594387e+01 29 -2.71536055e+01 3.99167986e+01 -4.03295543e+01 | -2.71536055e+01 3.99167986e+01 -4.03295543e+01 30 -2.30567201e+01 -2.10310892e+01 3.00949181e+01 | -2.30567201e+01 -2.10310892e+01 3.00949181e+01 31 4.99247119e+00 2.64462250e+01 -1.51248026e+01 | 4.99247119e+00 2.64462250e+01 -1.51248026e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80.51099032582641 2^p V(r_1,...,r_N) = 80.51099032582644 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 9.85678049e-01 -1.28536586e+01 -5.34080243e+01 | 9.85678049e-01 -1.28536586e+01 -5.34080243e+01 1 -5.15818004e+00 2.35375520e+01 -6.36861887e+01 | -5.15818004e+00 2.35375520e+01 -6.36861887e+01 2 -2.05812628e-02 -2.73046032e+01 6.46148406e+01 | -2.05812628e-02 -2.73046032e+01 6.46148406e+01 3 4.19308326e+00 1.66207097e+01 5.24793723e+01 | 4.19308326e+00 1.66207097e+01 5.24793723e+01 4 9.85678049e-01 -1.28536586e+01 -5.34080243e+01 | 9.85678049e-01 -1.28536586e+01 -5.34080243e+01 5 -5.15818004e+00 2.35375520e+01 -6.36861887e+01 | -5.15818004e+00 2.35375520e+01 -6.36861887e+01 6 -2.05812628e-02 -2.73046032e+01 6.46148406e+01 | -2.05812628e-02 -2.73046032e+01 6.46148406e+01 7 4.19308326e+00 1.66207097e+01 5.24793723e+01 | 4.19308326e+00 1.66207097e+01 5.24793723e+01 8 9.85678049e-01 -1.28536586e+01 -5.34080243e+01 | 9.85678049e-01 -1.28536586e+01 -5.34080243e+01 9 -5.15818004e+00 2.35375520e+01 -6.36861887e+01 | -5.15818004e+00 2.35375520e+01 -6.36861887e+01 10 -2.05812628e-02 -2.73046032e+01 6.46148406e+01 | -2.05812628e-02 -2.73046032e+01 6.46148406e+01 11 4.19308326e+00 1.66207097e+01 5.24793723e+01 | 4.19308326e+00 1.66207097e+01 5.24793723e+01 12 9.85678049e-01 -1.28536586e+01 -5.34080243e+01 | 9.85678049e-01 -1.28536586e+01 -5.34080243e+01 13 -5.15818004e+00 2.35375520e+01 -6.36861887e+01 | -5.15818004e+00 2.35375520e+01 -6.36861887e+01 14 -2.05812628e-02 -2.73046032e+01 6.46148406e+01 | -2.05812628e-02 -2.73046032e+01 6.46148406e+01 15 4.19308326e+00 1.66207097e+01 5.24793723e+01 | 4.19308326e+00 1.66207097e+01 5.24793723e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 168.1261880987539 2^p V(r_1,...,r_N) = 168.12618809875377 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 2.73479471e+01 -5.90565875e+01 -2.91786715e+01 | 2.73479471e+01 -5.90565875e+01 -2.91786715e+01 1 -2.82633215e+01 5.42898482e+01 -1.49171761e+01 | -2.82633215e+01 5.42898482e+01 -1.49171761e+01 2 -5.47050625e+01 -6.99477799e+01 7.78387407e+00 | -5.47050625e+01 -6.99477799e+01 7.78387407e+00 3 5.56204370e+01 7.47145192e+01 3.63119735e+01 | 5.56204370e+01 7.47145192e+01 3.63119735e+01 4 2.73479471e+01 -5.90565875e+01 -2.91786715e+01 | 2.73479471e+01 -5.90565875e+01 -2.91786715e+01 5 -2.82633215e+01 5.42898482e+01 -1.49171761e+01 | -2.82633215e+01 5.42898482e+01 -1.49171761e+01 6 -5.47050625e+01 -6.99477799e+01 7.78387407e+00 | -5.47050625e+01 -6.99477799e+01 7.78387407e+00 7 5.56204370e+01 7.47145192e+01 3.63119735e+01 | 5.56204370e+01 7.47145192e+01 3.63119735e+01 8 2.73479471e+01 -5.90565875e+01 -2.91786715e+01 | 2.73479471e+01 -5.90565875e+01 -2.91786715e+01 9 -2.82633215e+01 5.42898482e+01 -1.49171761e+01 | -2.82633215e+01 5.42898482e+01 -1.49171761e+01 10 -5.47050625e+01 -6.99477799e+01 7.78387407e+00 | -5.47050625e+01 -6.99477799e+01 7.78387407e+00 11 5.56204370e+01 7.47145192e+01 3.63119735e+01 | 5.56204370e+01 7.47145192e+01 3.63119735e+01 12 2.73479471e+01 -5.90565875e+01 -2.91786715e+01 | 2.73479471e+01 -5.90565875e+01 -2.91786715e+01 13 -2.82633215e+01 5.42898482e+01 -1.49171761e+01 | -2.82633215e+01 5.42898482e+01 -1.49171761e+01 14 -5.47050625e+01 -6.99477799e+01 7.78387407e+00 | -5.47050625e+01 -6.99477799e+01 7.78387407e+00 15 5.56204370e+01 7.47145192e+01 3.63119735e+01 | 5.56204370e+01 7.47145192e+01 3.63119735e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36.60825429856609 2^p V(r_1,...,r_N) = 36.60825429856606 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 1.09092726e+01 -6.33040155e+01 -4.35206421e+01 | 1.09092726e+01 -6.33040155e+01 -4.35206421e+01 1 -3.01533069e+01 5.42231330e+01 -3.04851874e+01 | -3.01533069e+01 5.42231330e+01 -3.04851874e+01 2 -3.07359576e+01 -3.13984597e+01 4.06867440e+01 | -3.07359576e+01 -3.13984597e+01 4.06867440e+01 3 4.99799919e+01 4.04793422e+01 3.33190855e+01 | 4.99799919e+01 4.04793422e+01 3.33190855e+01 4 1.09092726e+01 -6.33040155e+01 -4.35206421e+01 | 1.09092726e+01 -6.33040155e+01 -4.35206421e+01 5 -3.01533069e+01 5.42231330e+01 -3.04851874e+01 | -3.01533069e+01 5.42231330e+01 -3.04851874e+01 6 -3.07359576e+01 -3.13984597e+01 4.06867440e+01 | -3.07359576e+01 -3.13984597e+01 4.06867440e+01 7 4.99799919e+01 4.04793422e+01 3.33190855e+01 | 4.99799919e+01 4.04793422e+01 3.33190855e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 137.08052346557528 2^p V(r_1,...,r_N) = 137.0805234655751 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 -3.27872047e+01 -1.81695053e+01 6.24739870e+00 | -3.27872047e+01 -1.81695053e+01 6.24739870e+00 1 2.85214812e+01 -2.68679333e+01 4.10820839e+01 | 2.85214812e+01 -2.68679333e+01 4.10820839e+01 2 5.75872948e+01 3.29430687e+01 -5.38373305e+01 | 5.75872948e+01 3.29430687e+01 -5.38373305e+01 3 -5.33215713e+01 1.20943700e+01 6.50784781e+00 | -5.33215713e+01 1.20943700e+01 6.50784781e+00 4 -3.27872047e+01 -1.81695053e+01 6.24739870e+00 | -3.27872047e+01 -1.81695053e+01 6.24739870e+00 5 2.85214812e+01 -2.68679333e+01 4.10820839e+01 | 2.85214812e+01 -2.68679333e+01 4.10820839e+01 6 5.75872948e+01 3.29430687e+01 -5.38373305e+01 | 5.75872948e+01 3.29430687e+01 -5.38373305e+01 7 -5.33215713e+01 1.20943700e+01 6.50784781e+00 | -5.33215713e+01 1.20943700e+01 6.50784781e+00 8 -3.27872047e+01 -1.81695053e+01 6.24739870e+00 | -3.27872047e+01 -1.81695053e+01 6.24739870e+00 9 2.85214812e+01 -2.68679333e+01 4.10820839e+01 | 2.85214812e+01 -2.68679333e+01 4.10820839e+01 10 5.75872948e+01 3.29430687e+01 -5.38373305e+01 | 5.75872948e+01 3.29430687e+01 -5.38373305e+01 11 -5.33215713e+01 1.20943700e+01 6.50784781e+00 | -5.33215713e+01 1.20943700e+01 6.50784781e+00 12 -3.27872047e+01 -1.81695053e+01 6.24739870e+00 | -3.27872047e+01 -1.81695053e+01 6.24739870e+00 13 2.85214812e+01 -2.68679333e+01 4.10820839e+01 | 2.85214812e+01 -2.68679333e+01 4.10820839e+01 14 5.75872948e+01 3.29430687e+01 -5.38373305e+01 | 5.75872948e+01 3.29430687e+01 -5.38373305e+01 15 -5.33215713e+01 1.20943700e+01 6.50784781e+00 | -5.33215713e+01 1.20943700e+01 6.50784781e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 75.5065400720897 2^p V(r_1,...,r_N) = 75.50654007208973 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 -9.60245186e+01 -1.84775642e+00 -6.79767744e+01 | -9.60245186e+01 -1.84775642e+00 -6.79767744e+01 1 5.17774097e+01 4.47098266e+01 -4.82556537e+01 | 5.17774097e+01 4.47098266e+01 -4.82556537e+01 2 8.02261267e+01 -2.00193612e+01 7.95135301e+01 | 8.02261267e+01 -2.00193612e+01 7.95135301e+01 3 -3.59790178e+01 -2.28427090e+01 3.67188979e+01 | -3.59790178e+01 -2.28427090e+01 3.67188979e+01 4 -9.60245186e+01 -1.84775642e+00 -6.79767744e+01 | -9.60245186e+01 -1.84775642e+00 -6.79767744e+01 5 5.17774097e+01 4.47098266e+01 -4.82556537e+01 | 5.17774097e+01 4.47098266e+01 -4.82556537e+01 6 8.02261267e+01 -2.00193612e+01 7.95135301e+01 | 8.02261267e+01 -2.00193612e+01 7.95135301e+01 7 -3.59790178e+01 -2.28427090e+01 3.67188979e+01 | -3.59790178e+01 -2.28427090e+01 3.67188979e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 110.47668464453972 2^p V(r_1,...,r_N) = 110.47668464453969 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 -6.21969491e+01 -5.52334598e+01 5.39379802e+01 | -6.21969491e+01 -5.52334598e+01 5.39379802e+01 1 8.57272104e+01 4.93607509e+01 -1.82327232e+01 | 8.57272104e+01 4.93607509e+01 -1.82327232e+01 2 1.02852393e+02 -6.95454168e+01 -1.32943400e+01 | 1.02852393e+02 -6.95454168e+01 -1.32943400e+01 3 -1.26382654e+02 7.54181257e+01 -2.24109171e+01 | -1.26382654e+02 7.54181257e+01 -2.24109171e+01 4 -6.21969491e+01 -5.52334598e+01 5.39379802e+01 | -6.21969491e+01 -5.52334598e+01 5.39379802e+01 5 8.57272104e+01 4.93607509e+01 -1.82327232e+01 | 8.57272104e+01 4.93607509e+01 -1.82327232e+01 6 1.02852393e+02 -6.95454168e+01 -1.32943400e+01 | 1.02852393e+02 -6.95454168e+01 -1.32943400e+01 7 -1.26382654e+02 7.54181257e+01 -2.24109171e+01 | -1.26382654e+02 7.54181257e+01 -2.24109171e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.45129180681839 2^p V(r_1,...,r_N) = 78.45129180681855 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 -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 | -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 1 1.16893995e+01 4.81431171e+00 -1.95318815e+01 | 1.16893995e+01 4.81431171e+00 -1.95318815e+01 2 9.87947406e+00 -5.43925220e+00 1.65272012e+01 | 9.87947406e+00 -5.43925220e+00 1.65272012e+01 3 -1.19505139e+01 1.96129434e+01 2.70027611e+01 | -1.19505139e+01 1.96129434e+01 2.70027611e+01 4 -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 | -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 5 1.16893995e+01 4.81431171e+00 -1.95318815e+01 | 1.16893995e+01 4.81431171e+00 -1.95318815e+01 6 9.87947406e+00 -5.43925220e+00 1.65272012e+01 | 9.87947406e+00 -5.43925220e+00 1.65272012e+01 7 -1.19505139e+01 1.96129434e+01 2.70027611e+01 | -1.19505139e+01 1.96129434e+01 2.70027611e+01 8 -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 | -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 9 1.16893995e+01 4.81431171e+00 -1.95318815e+01 | 1.16893995e+01 4.81431171e+00 -1.95318815e+01 10 9.87947406e+00 -5.43925220e+00 1.65272012e+01 | 9.87947406e+00 -5.43925220e+00 1.65272012e+01 11 -1.19505139e+01 1.96129434e+01 2.70027611e+01 | -1.19505139e+01 1.96129434e+01 2.70027611e+01 12 -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 | -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 13 1.16893995e+01 4.81431171e+00 -1.95318815e+01 | 1.16893995e+01 4.81431171e+00 -1.95318815e+01 14 9.87947406e+00 -5.43925220e+00 1.65272012e+01 | 9.87947406e+00 -5.43925220e+00 1.65272012e+01 15 -1.19505139e+01 1.96129434e+01 2.70027611e+01 | -1.19505139e+01 1.96129434e+01 2.70027611e+01 16 -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 | -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 17 1.16893995e+01 4.81431171e+00 -1.95318815e+01 | 1.16893995e+01 4.81431171e+00 -1.95318815e+01 18 9.87947406e+00 -5.43925220e+00 1.65272012e+01 | 9.87947406e+00 -5.43925220e+00 1.65272012e+01 19 -1.19505139e+01 1.96129434e+01 2.70027611e+01 | -1.19505139e+01 1.96129434e+01 2.70027611e+01 20 -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 | -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 21 1.16893995e+01 4.81431171e+00 -1.95318815e+01 | 1.16893995e+01 4.81431171e+00 -1.95318815e+01 22 9.87947406e+00 -5.43925220e+00 1.65272012e+01 | 9.87947406e+00 -5.43925220e+00 1.65272012e+01 23 -1.19505139e+01 1.96129434e+01 2.70027611e+01 | -1.19505139e+01 1.96129434e+01 2.70027611e+01 24 -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 | -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 25 1.16893995e+01 4.81431171e+00 -1.95318815e+01 | 1.16893995e+01 4.81431171e+00 -1.95318815e+01 26 9.87947406e+00 -5.43925220e+00 1.65272012e+01 | 9.87947406e+00 -5.43925220e+00 1.65272012e+01 27 -1.19505139e+01 1.96129434e+01 2.70027611e+01 | -1.19505139e+01 1.96129434e+01 2.70027611e+01 28 -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 | -9.61835964e+00 -1.89880029e+01 -2.39980809e+01 29 1.16893995e+01 4.81431171e+00 -1.95318815e+01 | 1.16893995e+01 4.81431171e+00 -1.95318815e+01 30 9.87947406e+00 -5.43925220e+00 1.65272012e+01 | 9.87947406e+00 -5.43925220e+00 1.65272012e+01 31 -1.19505139e+01 1.96129434e+01 2.70027611e+01 | -1.19505139e+01 1.96129434e+01 2.70027611e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59.38418365176786 2^p V(r_1,...,r_N) = 59.38418365176792 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 -1.71856009e+01 3.63415900e+01 -4.43875076e+01 | -1.71856009e+01 3.63415900e+01 -4.43875076e+01 1 1.62187171e+01 -1.42865568e+01 -1.93420133e+01 | 1.62187171e+01 -1.42865568e+01 -1.93420133e+01 2 2.05482125e+01 1.69359703e+01 2.22418250e+01 | 2.05482125e+01 1.69359703e+01 2.22418250e+01 3 -1.95813287e+01 -3.89910035e+01 4.14876960e+01 | -1.95813287e+01 -3.89910035e+01 4.14876960e+01 4 -1.71856009e+01 3.63415900e+01 -4.43875076e+01 | -1.71856009e+01 3.63415900e+01 -4.43875076e+01 5 1.62187171e+01 -1.42865568e+01 -1.93420133e+01 | 1.62187171e+01 -1.42865568e+01 -1.93420133e+01 6 2.05482125e+01 1.69359703e+01 2.22418250e+01 | 2.05482125e+01 1.69359703e+01 2.22418250e+01 7 -1.95813287e+01 -3.89910035e+01 4.14876960e+01 | -1.95813287e+01 -3.89910035e+01 4.14876960e+01 8 -1.71856009e+01 3.63415900e+01 -4.43875076e+01 | -1.71856009e+01 3.63415900e+01 -4.43875076e+01 9 1.62187171e+01 -1.42865568e+01 -1.93420133e+01 | 1.62187171e+01 -1.42865568e+01 -1.93420133e+01 10 2.05482125e+01 1.69359703e+01 2.22418250e+01 | 2.05482125e+01 1.69359703e+01 2.22418250e+01 11 -1.95813287e+01 -3.89910035e+01 4.14876960e+01 | -1.95813287e+01 -3.89910035e+01 4.14876960e+01 12 -1.71856009e+01 3.63415900e+01 -4.43875076e+01 | -1.71856009e+01 3.63415900e+01 -4.43875076e+01 13 1.62187171e+01 -1.42865568e+01 -1.93420133e+01 | 1.62187171e+01 -1.42865568e+01 -1.93420133e+01 14 2.05482125e+01 1.69359703e+01 2.22418250e+01 | 2.05482125e+01 1.69359703e+01 2.22418250e+01 15 -1.95813287e+01 -3.89910035e+01 4.14876960e+01 | -1.95813287e+01 -3.89910035e+01 4.14876960e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.870144354120157 2^p V(r_1,...,r_N) = 28.870144354120157 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 -8.90979586e+00 -1.53865341e+01 -8.69003232e+00 | -8.90979586e+00 -1.53865341e+01 -8.69003232e+00 1 -3.95598212e+00 2.93783298e+01 -2.73584133e+01 | -3.95598212e+00 2.93783298e+01 -2.73584133e+01 2 4.28011289e+00 -3.08421584e+01 2.29073570e+01 | 4.28011289e+00 -3.08421584e+01 2.29073570e+01 3 8.58566509e+00 1.68503627e+01 1.31410886e+01 | 8.58566509e+00 1.68503627e+01 1.31410886e+01 4 -8.90979586e+00 -1.53865341e+01 -8.69003232e+00 | -8.90979586e+00 -1.53865341e+01 -8.69003232e+00 5 -3.95598212e+00 2.93783298e+01 -2.73584133e+01 | -3.95598212e+00 2.93783298e+01 -2.73584133e+01 6 4.28011289e+00 -3.08421584e+01 2.29073570e+01 | 4.28011289e+00 -3.08421584e+01 2.29073570e+01 7 8.58566509e+00 1.68503627e+01 1.31410886e+01 | 8.58566509e+00 1.68503627e+01 1.31410886e+01 8 -8.90979586e+00 -1.53865341e+01 -8.69003232e+00 | -8.90979586e+00 -1.53865341e+01 -8.69003232e+00 9 -3.95598212e+00 2.93783298e+01 -2.73584133e+01 | -3.95598212e+00 2.93783298e+01 -2.73584133e+01 10 4.28011289e+00 -3.08421584e+01 2.29073570e+01 | 4.28011289e+00 -3.08421584e+01 2.29073570e+01 11 8.58566509e+00 1.68503627e+01 1.31410886e+01 | 8.58566509e+00 1.68503627e+01 1.31410886e+01 12 -8.90979586e+00 -1.53865341e+01 -8.69003232e+00 | -8.90979586e+00 -1.53865341e+01 -8.69003232e+00 13 -3.95598212e+00 2.93783298e+01 -2.73584133e+01 | -3.95598212e+00 2.93783298e+01 -2.73584133e+01 14 4.28011289e+00 -3.08421584e+01 2.29073570e+01 | 4.28011289e+00 -3.08421584e+01 2.29073570e+01 15 8.58566509e+00 1.68503627e+01 1.31410886e+01 | 8.58566509e+00 1.68503627e+01 1.31410886e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.9535555645833874 2^p V(r_1,...,r_N) = -0.9535555645833906 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 6.60646755e+00 -1.60154872e+01 -9.70793067e+00 | 6.60646755e+00 -1.60154872e+01 -9.70793067e+00 1 -1.07021508e+01 1.28280857e+01 -1.48198389e+01 | -1.07021508e+01 1.28280857e+01 -1.48198389e+01 2 2.97438844e+00 -7.68002244e+00 9.21247422e+00 | 2.97438844e+00 -7.68002244e+00 9.21247422e+00 3 1.12129485e+00 1.08674240e+01 1.53152954e+01 | 1.12129485e+00 1.08674240e+01 1.53152954e+01 4 6.60646755e+00 -1.60154872e+01 -9.70793067e+00 | 6.60646755e+00 -1.60154872e+01 -9.70793067e+00 5 -1.07021508e+01 1.28280857e+01 -1.48198389e+01 | -1.07021508e+01 1.28280857e+01 -1.48198389e+01 6 2.97438844e+00 -7.68002244e+00 9.21247422e+00 | 2.97438844e+00 -7.68002244e+00 9.21247422e+00 7 1.12129485e+00 1.08674240e+01 1.53152954e+01 | 1.12129485e+00 1.08674240e+01 1.53152954e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.09835966467655 2^p V(r_1,...,r_N) = 45.09835966467649 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 -2.74348423e+01 -3.73162951e+00 -1.75933067e+01 | -2.74348423e+01 -3.73162951e+00 -1.75933067e+01 1 1.91176377e+01 -1.52371712e+01 -8.33852442e+00 | 1.91176377e+01 -1.52371712e+01 -8.33852442e+00 2 2.70492756e+01 1.12540782e+01 2.21806959e+01 | 2.70492756e+01 1.12540782e+01 2.21806959e+01 3 -1.87320710e+01 7.71472253e+00 3.75113525e+00 | -1.87320710e+01 7.71472253e+00 3.75113525e+00 4 -2.74348423e+01 -3.73162951e+00 -1.75933067e+01 | -2.74348423e+01 -3.73162951e+00 -1.75933067e+01 5 1.91176377e+01 -1.52371712e+01 -8.33852442e+00 | 1.91176377e+01 -1.52371712e+01 -8.33852442e+00 6 2.70492756e+01 1.12540782e+01 2.21806959e+01 | 2.70492756e+01 1.12540782e+01 2.21806959e+01 7 -1.87320710e+01 7.71472253e+00 3.75113525e+00 | -1.87320710e+01 7.71472253e+00 3.75113525e+00 8 -2.74348423e+01 -3.73162951e+00 -1.75933067e+01 | -2.74348423e+01 -3.73162951e+00 -1.75933067e+01 9 1.91176377e+01 -1.52371712e+01 -8.33852442e+00 | 1.91176377e+01 -1.52371712e+01 -8.33852442e+00 10 2.70492756e+01 1.12540782e+01 2.21806959e+01 | 2.70492756e+01 1.12540782e+01 2.21806959e+01 11 -1.87320710e+01 7.71472253e+00 3.75113525e+00 | -1.87320710e+01 7.71472253e+00 3.75113525e+00 12 -2.74348423e+01 -3.73162951e+00 -1.75933067e+01 | -2.74348423e+01 -3.73162951e+00 -1.75933067e+01 13 1.91176377e+01 -1.52371712e+01 -8.33852442e+00 | 1.91176377e+01 -1.52371712e+01 -8.33852442e+00 14 2.70492756e+01 1.12540782e+01 2.21806959e+01 | 2.70492756e+01 1.12540782e+01 2.21806959e+01 15 -1.87320710e+01 7.71472253e+00 3.75113525e+00 | -1.87320710e+01 7.71472253e+00 3.75113525e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.4573759568562454 2^p V(r_1,...,r_N) = 1.4573759568562434 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 -1.07223553e+01 -1.45967877e+01 -1.89609058e+01 | -1.07223553e+01 -1.45967877e+01 -1.89609058e+01 1 1.82498733e+01 5.89842961e+00 -6.98607373e+00 | 1.82498733e+01 5.89842961e+00 -6.98607373e+00 2 1.01583710e+01 1.41997521e+00 1.11515135e+01 | 1.01583710e+01 1.41997521e+00 1.11515135e+01 3 -1.76858890e+01 7.27838287e+00 1.47954660e+01 | -1.76858890e+01 7.27838287e+00 1.47954660e+01 4 -1.07223553e+01 -1.45967877e+01 -1.89609058e+01 | -1.07223553e+01 -1.45967877e+01 -1.89609058e+01 5 1.82498733e+01 5.89842961e+00 -6.98607373e+00 | 1.82498733e+01 5.89842961e+00 -6.98607373e+00 6 1.01583710e+01 1.41997521e+00 1.11515135e+01 | 1.01583710e+01 1.41997521e+00 1.11515135e+01 7 -1.76858890e+01 7.27838287e+00 1.47954660e+01 | -1.76858890e+01 7.27838287e+00 1.47954660e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.169287841563275 2^p V(r_1,...,r_N) = 5.169287841563273 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 -1.13748972e+01 -1.90117862e+01 -1.38283342e+01 | -1.13748972e+01 -1.90117862e+01 -1.38283342e+01 1 7.86100914e+00 1.12174972e+01 -3.76297783e+00 | 7.86100914e+00 1.12174972e+01 -3.76297783e+00 2 2.31614441e+01 -1.26355686e+01 7.74311246e+00 | 2.31614441e+01 -1.26355686e+01 7.74311246e+00 3 -1.96475560e+01 2.04298576e+01 9.84819953e+00 | -1.96475560e+01 2.04298576e+01 9.84819953e+00 4 -1.13748972e+01 -1.90117862e+01 -1.38283342e+01 | -1.13748972e+01 -1.90117862e+01 -1.38283342e+01 5 7.86100914e+00 1.12174972e+01 -3.76297783e+00 | 7.86100914e+00 1.12174972e+01 -3.76297783e+00 6 2.31614441e+01 -1.26355686e+01 7.74311246e+00 | 2.31614441e+01 -1.26355686e+01 7.74311246e+00 7 -1.96475560e+01 2.04298576e+01 9.84819953e+00 | -1.96475560e+01 2.04298576e+01 9.84819953e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTT (Configuration in file "config-CFe-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)) = -135.60900964585727 2^p V(r_1,...,r_N) = -135.6090096458574 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 -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 | -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 1 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 | 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 2 2.72095234e+00 5.69973498e+00 3.84509107e+00 | 2.72095234e+00 5.69973498e+00 3.84509107e+00 3 -2.72208559e+00 -1.73408402e+00 2.35979077e+00 | -2.72208559e+00 -1.73408402e+00 2.35979077e+00 4 -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 | -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 5 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 | 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 6 2.72095234e+00 5.69973498e+00 3.84509107e+00 | 2.72095234e+00 5.69973498e+00 3.84509107e+00 7 -2.72208559e+00 -1.73408402e+00 2.35979077e+00 | -2.72208559e+00 -1.73408402e+00 2.35979077e+00 8 -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 | -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 9 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 | 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 10 2.72095234e+00 5.69973498e+00 3.84509107e+00 | 2.72095234e+00 5.69973498e+00 3.84509107e+00 11 -2.72208559e+00 -1.73408402e+00 2.35979077e+00 | -2.72208559e+00 -1.73408402e+00 2.35979077e+00 12 -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 | -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 13 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 | 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 14 2.72095234e+00 5.69973498e+00 3.84509107e+00 | 2.72095234e+00 5.69973498e+00 3.84509107e+00 15 -2.72208559e+00 -1.73408402e+00 2.35979077e+00 | -2.72208559e+00 -1.73408402e+00 2.35979077e+00 16 -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 | -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 17 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 | 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 18 2.72095234e+00 5.69973498e+00 3.84509107e+00 | 2.72095234e+00 5.69973498e+00 3.84509107e+00 19 -2.72208559e+00 -1.73408402e+00 2.35979077e+00 | -2.72208559e+00 -1.73408402e+00 2.35979077e+00 20 -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 | -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 21 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 | 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 22 2.72095234e+00 5.69973498e+00 3.84509107e+00 | 2.72095234e+00 5.69973498e+00 3.84509107e+00 23 -2.72208559e+00 -1.73408402e+00 2.35979077e+00 | -2.72208559e+00 -1.73408402e+00 2.35979077e+00 24 -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 | -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 25 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 | 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 26 2.72095234e+00 5.69973498e+00 3.84509107e+00 | 2.72095234e+00 5.69973498e+00 3.84509107e+00 27 -2.72208559e+00 -1.73408402e+00 2.35979077e+00 | -2.72208559e+00 -1.73408402e+00 2.35979077e+00 28 -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 | -3.33689403e+00 -3.08945258e+00 -4.39480850e-01 29 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 | 3.33802729e+00 -8.76198381e-01 -5.76540099e+00 30 2.72095234e+00 5.69973498e+00 3.84509107e+00 | 2.72095234e+00 5.69973498e+00 3.84509107e+00 31 -2.72208559e+00 -1.73408402e+00 2.35979077e+00 | -2.72208559e+00 -1.73408402e+00 2.35979077e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTF (Configuration in file "config-CFe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -50.78489023732451 2^p V(r_1,...,r_N) = -50.78489023732454 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 5.32327275e-04 3.72747636e-01 4.52829990e+00 | 5.32327275e-04 3.72747636e-01 4.52829990e+00 1 6.94342783e-02 4.65558710e-01 4.53342623e+00 | 6.94342783e-02 4.65558710e-01 4.53342623e+00 2 -5.65728424e+00 -4.85463177e-01 -5.42962437e+00 | -5.65728424e+00 -4.85463177e-01 -5.42962437e+00 3 5.58731764e+00 -3.52843169e-01 -3.63210175e+00 | 5.58731764e+00 -3.52843169e-01 -3.63210175e+00 4 5.32327275e-04 3.72747636e-01 4.52829990e+00 | 5.32327275e-04 3.72747636e-01 4.52829990e+00 5 6.94342783e-02 4.65558710e-01 4.53342623e+00 | 6.94342783e-02 4.65558710e-01 4.53342623e+00 6 -5.65728424e+00 -4.85463177e-01 -5.42962437e+00 | -5.65728424e+00 -4.85463177e-01 -5.42962437e+00 7 5.58731764e+00 -3.52843169e-01 -3.63210175e+00 | 5.58731764e+00 -3.52843169e-01 -3.63210175e+00 8 5.32327275e-04 3.72747636e-01 4.52829990e+00 | 5.32327275e-04 3.72747636e-01 4.52829990e+00 9 6.94342783e-02 4.65558710e-01 4.53342623e+00 | 6.94342783e-02 4.65558710e-01 4.53342623e+00 10 -5.65728424e+00 -4.85463177e-01 -5.42962437e+00 | -5.65728424e+00 -4.85463177e-01 -5.42962437e+00 11 5.58731764e+00 -3.52843169e-01 -3.63210175e+00 | 5.58731764e+00 -3.52843169e-01 -3.63210175e+00 12 5.32327275e-04 3.72747636e-01 4.52829990e+00 | 5.32327275e-04 3.72747636e-01 4.52829990e+00 13 6.94342783e-02 4.65558710e-01 4.53342623e+00 | 6.94342783e-02 4.65558710e-01 4.53342623e+00 14 -5.65728424e+00 -4.85463177e-01 -5.42962437e+00 | -5.65728424e+00 -4.85463177e-01 -5.42962437e+00 15 5.58731764e+00 -3.52843169e-01 -3.63210175e+00 | 5.58731764e+00 -3.52843169e-01 -3.63210175e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFT (Configuration in file "config-CFe-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)) = -65.96808628045962 2^p V(r_1,...,r_N) = -65.9680862804596 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 -2.59616302e+00 -3.91965675e+00 5.95506733e+00 | -2.59616302e+00 -3.91965675e+00 5.95506733e+00 1 1.81746856e+00 -1.73056456e+00 9.74710437e-01 | 1.81746856e+00 -1.73056456e+00 9.74710437e-01 2 2.83249820e+00 1.69882183e+00 -2.22975239e+00 | 2.83249820e+00 1.69882183e+00 -2.22975239e+00 3 -2.05380374e+00 3.95139949e+00 -4.70002538e+00 | -2.05380374e+00 3.95139949e+00 -4.70002538e+00 4 -2.59616302e+00 -3.91965675e+00 5.95506733e+00 | -2.59616302e+00 -3.91965675e+00 5.95506733e+00 5 1.81746856e+00 -1.73056456e+00 9.74710437e-01 | 1.81746856e+00 -1.73056456e+00 9.74710437e-01 6 2.83249820e+00 1.69882183e+00 -2.22975239e+00 | 2.83249820e+00 1.69882183e+00 -2.22975239e+00 7 -2.05380374e+00 3.95139949e+00 -4.70002538e+00 | -2.05380374e+00 3.95139949e+00 -4.70002538e+00 8 -2.59616302e+00 -3.91965675e+00 5.95506733e+00 | -2.59616302e+00 -3.91965675e+00 5.95506733e+00 9 1.81746856e+00 -1.73056456e+00 9.74710437e-01 | 1.81746856e+00 -1.73056456e+00 9.74710437e-01 10 2.83249820e+00 1.69882183e+00 -2.22975239e+00 | 2.83249820e+00 1.69882183e+00 -2.22975239e+00 11 -2.05380374e+00 3.95139949e+00 -4.70002538e+00 | -2.05380374e+00 3.95139949e+00 -4.70002538e+00 12 -2.59616302e+00 -3.91965675e+00 5.95506733e+00 | -2.59616302e+00 -3.91965675e+00 5.95506733e+00 13 1.81746856e+00 -1.73056456e+00 9.74710437e-01 | 1.81746856e+00 -1.73056456e+00 9.74710437e-01 14 2.83249820e+00 1.69882183e+00 -2.22975239e+00 | 2.83249820e+00 1.69882183e+00 -2.22975239e+00 15 -2.05380374e+00 3.95139949e+00 -4.70002538e+00 | -2.05380374e+00 3.95139949e+00 -4.70002538e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFF (Configuration in file "config-CFe-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)) = -25.26118833479939 2^p V(r_1,...,r_N) = -25.2611883347994 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 1.00572457e+01 2.35161119e+00 -1.12064184e+01 | 1.00572457e+01 2.35161119e+00 -1.12064184e+01 1 -5.61451618e-01 -2.77814921e+00 1.46971115e+00 | -5.61451618e-01 -2.77814921e+00 1.46971115e+00 2 -8.68723551e+00 1.95736468e+00 1.19479624e+01 | -8.68723551e+00 1.95736468e+00 1.19479624e+01 3 -8.08558557e-01 -1.53082666e+00 -2.21125519e+00 | -8.08558557e-01 -1.53082666e+00 -2.21125519e+00 4 1.00572457e+01 2.35161119e+00 -1.12064184e+01 | 1.00572457e+01 2.35161119e+00 -1.12064184e+01 5 -5.61451618e-01 -2.77814921e+00 1.46971115e+00 | -5.61451618e-01 -2.77814921e+00 1.46971115e+00 6 -8.68723551e+00 1.95736468e+00 1.19479624e+01 | -8.68723551e+00 1.95736468e+00 1.19479624e+01 7 -8.08558557e-01 -1.53082666e+00 -2.21125519e+00 | -8.08558557e-01 -1.53082666e+00 -2.21125519e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTT (Configuration in file "config-CFe-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)) = -60.02353571901446 2^p V(r_1,...,r_N) = -60.02353571901449 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 2.32622437e+00 5.72094250e-02 -1.15892190e+00 | 2.32622437e+00 5.72094250e-02 -1.15892190e+00 1 8.24001978e-02 4.73933235e+00 6.86810287e+00 | 8.24001978e-02 4.73933235e+00 6.86810287e+00 2 -3.15322364e+00 -3.48493652e+00 -5.72978346e+00 | -3.15322364e+00 -3.48493652e+00 -5.72978346e+00 3 7.44599080e-01 -1.31160525e+00 2.06024929e-02 | 7.44599080e-01 -1.31160525e+00 2.06024929e-02 4 2.32622437e+00 5.72094250e-02 -1.15892190e+00 | 2.32622437e+00 5.72094250e-02 -1.15892190e+00 5 8.24001978e-02 4.73933235e+00 6.86810287e+00 | 8.24001978e-02 4.73933235e+00 6.86810287e+00 6 -3.15322364e+00 -3.48493652e+00 -5.72978346e+00 | -3.15322364e+00 -3.48493652e+00 -5.72978346e+00 7 7.44599080e-01 -1.31160525e+00 2.06024929e-02 | 7.44599080e-01 -1.31160525e+00 2.06024929e-02 8 2.32622437e+00 5.72094250e-02 -1.15892190e+00 | 2.32622437e+00 5.72094250e-02 -1.15892190e+00 9 8.24001978e-02 4.73933235e+00 6.86810287e+00 | 8.24001978e-02 4.73933235e+00 6.86810287e+00 10 -3.15322364e+00 -3.48493652e+00 -5.72978346e+00 | -3.15322364e+00 -3.48493652e+00 -5.72978346e+00 11 7.44599080e-01 -1.31160525e+00 2.06024929e-02 | 7.44599080e-01 -1.31160525e+00 2.06024929e-02 12 2.32622437e+00 5.72094250e-02 -1.15892190e+00 | 2.32622437e+00 5.72094250e-02 -1.15892190e+00 13 8.24001978e-02 4.73933235e+00 6.86810287e+00 | 8.24001978e-02 4.73933235e+00 6.86810287e+00 14 -3.15322364e+00 -3.48493652e+00 -5.72978346e+00 | -3.15322364e+00 -3.48493652e+00 -5.72978346e+00 15 7.44599080e-01 -1.31160525e+00 2.06024929e-02 | 7.44599080e-01 -1.31160525e+00 2.06024929e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTF (Configuration in file "config-CFe-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)) = -33.849982678135305 2^p V(r_1,...,r_N) = -33.849982678135305 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 -4.58026802e+00 -1.15919273e+00 -3.01560432e+00 | -4.58026802e+00 -1.15919273e+00 -3.01560432e+00 1 1.73674940e+00 2.40444180e+00 -1.67464847e+00 | 1.73674940e+00 2.40444180e+00 -1.67464847e+00 2 4.92544606e+00 9.18423939e-01 4.00011934e+00 | 4.92544606e+00 9.18423939e-01 4.00011934e+00 3 -2.08192744e+00 -2.16367301e+00 6.90133455e-01 | -2.08192744e+00 -2.16367301e+00 6.90133455e-01 4 -4.58026802e+00 -1.15919273e+00 -3.01560432e+00 | -4.58026802e+00 -1.15919273e+00 -3.01560432e+00 5 1.73674940e+00 2.40444180e+00 -1.67464847e+00 | 1.73674940e+00 2.40444180e+00 -1.67464847e+00 6 4.92544606e+00 9.18423939e-01 4.00011934e+00 | 4.92544606e+00 9.18423939e-01 4.00011934e+00 7 -2.08192744e+00 -2.16367301e+00 6.90133455e-01 | -2.08192744e+00 -2.16367301e+00 6.90133455e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FFT (Configuration in file "config-CFe-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)) = -29.087820745133293 2^p V(r_1,...,r_N) = -29.087820745133286 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 -1.52539552e+00 -3.02962551e+00 -5.92139522e-01 | -1.52539552e+00 -3.02962551e+00 -5.92139522e-01 1 3.81377496e+00 3.00690056e+00 -1.35897413e+00 | 3.81377496e+00 3.00690056e+00 -1.35897413e+00 2 -2.92347453e+00 2.18285879e+00 1.00134025e+00 | -2.92347453e+00 2.18285879e+00 1.00134025e+00 3 6.35095082e-01 -2.16013384e+00 9.49773400e-01 | 6.35095082e-01 -2.16013384e+00 9.49773400e-01 4 -1.52539552e+00 -3.02962551e+00 -5.92139522e-01 | -1.52539552e+00 -3.02962551e+00 -5.92139522e-01 5 3.81377496e+00 3.00690056e+00 -1.35897413e+00 | 3.81377496e+00 3.00690056e+00 -1.35897413e+00 6 -2.92347453e+00 2.18285879e+00 1.00134025e+00 | -2.92347453e+00 2.18285879e+00 1.00134025e+00 7 6.35095082e-01 -2.16013384e+00 9.49773400e-01 | 6.35095082e-01 -2.16013384e+00 9.49773400e-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.