!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 Supported species : Cd Se Te random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-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)) = 913.7387504325355 2^p V(r_1,...,r_N) = 932.6571925985829 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 3.31216825e+01 -3.67616329e+01 -8.65121672e+00 | 3.32625298e+01 -3.69203154e+01 -8.69772537e+00 ERR 1 -5.31965069e+01 1.70628590e+01 6.71536977e+00 | -5.34427925e+01 1.71347588e+01 6.76227994e+00 ERR 2 -7.89984570e+00 1.74871131e+01 -1.29765016e+01 | -7.94873251e+00 1.75905583e+01 -1.30465703e+01 ERR 3 2.79746702e+01 2.21166080e+00 1.49123486e+01 | 2.81289952e+01 2.19499828e+00 1.49820158e+01 ERR 4 3.31216825e+01 -3.67616329e+01 -8.65121672e+00 | 3.32625298e+01 -3.69203154e+01 -8.69772537e+00 ERR 5 -5.31965069e+01 1.70628590e+01 6.71536977e+00 | -5.34427925e+01 1.71347588e+01 6.76227994e+00 ERR 6 -7.89984570e+00 1.74871131e+01 -1.29765016e+01 | -7.94873251e+00 1.75905583e+01 -1.30465703e+01 ERR 7 2.79746702e+01 2.21166080e+00 1.49123486e+01 | 2.81289952e+01 2.19499828e+00 1.49820158e+01 ERR 8 3.31216825e+01 -3.67616329e+01 -8.65121672e+00 | 3.32625298e+01 -3.69203154e+01 -8.69772537e+00 ERR 9 -5.31965069e+01 1.70628590e+01 6.71536977e+00 | -5.34427925e+01 1.71347588e+01 6.76227994e+00 ERR 10 -7.89984570e+00 1.74871131e+01 -1.29765016e+01 | -7.94873251e+00 1.75905583e+01 -1.30465703e+01 ERR 11 2.79746702e+01 2.21166080e+00 1.49123486e+01 | 2.81289952e+01 2.19499828e+00 1.49820158e+01 ERR 12 3.31216825e+01 -3.67616329e+01 -8.65121672e+00 | 3.32625298e+01 -3.69203154e+01 -8.69772537e+00 ERR 13 -5.31965069e+01 1.70628590e+01 6.71536977e+00 | -5.34427925e+01 1.71347588e+01 6.76227994e+00 ERR 14 -7.89984570e+00 1.74871131e+01 -1.29765016e+01 | -7.94873251e+00 1.75905583e+01 -1.30465703e+01 ERR 15 2.79746702e+01 2.21166080e+00 1.49123486e+01 | 2.81289952e+01 2.19499828e+00 1.49820158e+01 ERR 16 3.31216825e+01 -3.67616329e+01 -8.65121672e+00 | 3.32625298e+01 -3.69203154e+01 -8.69772537e+00 ERR 17 -5.31965069e+01 1.70628590e+01 6.71536977e+00 | -5.34427925e+01 1.71347588e+01 6.76227994e+00 ERR 18 -7.89984570e+00 1.74871131e+01 -1.29765016e+01 | -7.94873251e+00 1.75905583e+01 -1.30465703e+01 ERR 19 2.79746702e+01 2.21166080e+00 1.49123486e+01 | 2.81289952e+01 2.19499828e+00 1.49820158e+01 ERR 20 3.31216825e+01 -3.67616329e+01 -8.65121672e+00 | 3.32625298e+01 -3.69203154e+01 -8.69772537e+00 ERR 21 -5.31965069e+01 1.70628590e+01 6.71536977e+00 | -5.34427925e+01 1.71347588e+01 6.76227994e+00 ERR 22 -7.89984570e+00 1.74871131e+01 -1.29765016e+01 | -7.94873251e+00 1.75905583e+01 -1.30465703e+01 ERR 23 2.79746702e+01 2.21166080e+00 1.49123486e+01 | 2.81289952e+01 2.19499828e+00 1.49820158e+01 ERR 24 3.31216825e+01 -3.67616329e+01 -8.65121672e+00 | 3.32625298e+01 -3.69203154e+01 -8.69772537e+00 ERR 25 -5.31965069e+01 1.70628590e+01 6.71536977e+00 | -5.34427925e+01 1.71347588e+01 6.76227994e+00 ERR 26 -7.89984570e+00 1.74871131e+01 -1.29765016e+01 | -7.94873251e+00 1.75905583e+01 -1.30465703e+01 ERR 27 2.79746702e+01 2.21166080e+00 1.49123486e+01 | 2.81289952e+01 2.19499828e+00 1.49820158e+01 ERR 28 3.31216825e+01 -3.67616329e+01 -8.65121672e+00 | 3.32625298e+01 -3.69203154e+01 -8.69772537e+00 ERR 29 -5.31965069e+01 1.70628590e+01 6.71536977e+00 | -5.34427925e+01 1.71347588e+01 6.76227994e+00 ERR 30 -7.89984570e+00 1.74871131e+01 -1.29765016e+01 | -7.94873251e+00 1.75905583e+01 -1.30465703e+01 ERR 31 2.79746702e+01 2.21166080e+00 1.49123486e+01 | 2.81289952e+01 2.19499828e+00 1.49820158e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-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)) = 311.67625084345536 2^p V(r_1,...,r_N) = 317.49759434634063 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 -1.24959659e+01 6.84660244e+00 -4.73361218e+01 | -1.25777976e+01 6.88719578e+00 -4.75995431e+01 ERR 1 -9.79204850e+00 -9.72736652e-01 -6.16888926e+01 | -9.73453820e+00 -1.00583521e+00 -6.19951751e+01 ERR 2 -1.42479969e+01 -1.56883767e+01 5.08941643e+01 | -1.43891057e+01 -1.57751452e+01 5.11958918e+01 ERR 3 3.65360113e+01 9.81451089e+00 5.81308501e+01 | 3.67014414e+01 9.89378465e+00 5.83988264e+01 ERR 4 -1.24959659e+01 6.84660244e+00 -4.73361218e+01 | -1.25777976e+01 6.88719578e+00 -4.75995431e+01 ERR 5 -9.79204850e+00 -9.72736652e-01 -6.16888926e+01 | -9.73453820e+00 -1.00583521e+00 -6.19951751e+01 ERR 6 -1.42479969e+01 -1.56883767e+01 5.08941643e+01 | -1.43891057e+01 -1.57751452e+01 5.11958918e+01 ERR 7 3.65360113e+01 9.81451089e+00 5.81308501e+01 | 3.67014414e+01 9.89378465e+00 5.83988264e+01 ERR 8 -1.24959659e+01 6.84660244e+00 -4.73361218e+01 | -1.25777976e+01 6.88719578e+00 -4.75995431e+01 ERR 9 -9.79204850e+00 -9.72736652e-01 -6.16888926e+01 | -9.73453820e+00 -1.00583521e+00 -6.19951751e+01 ERR 10 -1.42479969e+01 -1.56883767e+01 5.08941643e+01 | -1.43891057e+01 -1.57751452e+01 5.11958918e+01 ERR 11 3.65360113e+01 9.81451089e+00 5.81308501e+01 | 3.67014414e+01 9.89378465e+00 5.83988264e+01 ERR 12 -1.24959659e+01 6.84660244e+00 -4.73361218e+01 | -1.25777976e+01 6.88719578e+00 -4.75995431e+01 ERR 13 -9.79204850e+00 -9.72736652e-01 -6.16888926e+01 | -9.73453820e+00 -1.00583521e+00 -6.19951751e+01 ERR 14 -1.42479969e+01 -1.56883767e+01 5.08941643e+01 | -1.43891057e+01 -1.57751452e+01 5.11958918e+01 ERR 15 3.65360113e+01 9.81451089e+00 5.81308501e+01 | 3.67014414e+01 9.89378465e+00 5.83988264e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-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)) = 384.941837504157 2^p V(r_1,...,r_N) = 391.1133336783784 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 3.60074051e+01 -6.70822032e+01 -3.21804296e+01 | 3.61583805e+01 -6.73521656e+01 -3.23055638e+01 ERR 1 -4.47375750e+01 6.07081936e+01 -7.60830064e+00 | -4.49362665e+01 6.10032347e+01 -7.63907694e+00 ERR 2 -4.75454605e+01 -6.86361103e+01 1.81790477e+01 | -4.77057969e+01 -6.89225402e+01 1.82870053e+01 ERR 3 5.62756305e+01 7.50101199e+01 2.16096825e+01 | 5.64836830e+01 7.52714712e+01 2.16576354e+01 ERR 4 3.60074051e+01 -6.70822032e+01 -3.21804296e+01 | 3.61583805e+01 -6.73521656e+01 -3.23055638e+01 ERR 5 -4.47375750e+01 6.07081936e+01 -7.60830064e+00 | -4.49362665e+01 6.10032347e+01 -7.63907694e+00 ERR 6 -4.75454605e+01 -6.86361103e+01 1.81790477e+01 | -4.77057969e+01 -6.89225402e+01 1.82870053e+01 ERR 7 5.62756305e+01 7.50101199e+01 2.16096825e+01 | 5.64836830e+01 7.52714712e+01 2.16576354e+01 ERR 8 3.60074051e+01 -6.70822032e+01 -3.21804296e+01 | 3.61583805e+01 -6.73521656e+01 -3.23055638e+01 ERR 9 -4.47375750e+01 6.07081936e+01 -7.60830064e+00 | -4.49362665e+01 6.10032347e+01 -7.63907694e+00 ERR 10 -4.75454605e+01 -6.86361103e+01 1.81790477e+01 | -4.77057969e+01 -6.89225402e+01 1.82870053e+01 ERR 11 5.62756305e+01 7.50101199e+01 2.16096825e+01 | 5.64836830e+01 7.52714712e+01 2.16576354e+01 ERR 12 3.60074051e+01 -6.70822032e+01 -3.21804296e+01 | 3.61583805e+01 -6.73521656e+01 -3.23055638e+01 ERR 13 -4.47375750e+01 6.07081936e+01 -7.60830064e+00 | -4.49362665e+01 6.10032347e+01 -7.63907694e+00 ERR 14 -4.75454605e+01 -6.86361103e+01 1.81790477e+01 | -4.77057969e+01 -6.89225402e+01 1.82870053e+01 ERR 15 5.62756305e+01 7.50101199e+01 2.16096825e+01 | 5.64836830e+01 7.52714712e+01 2.16576354e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-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)) = 128.96864479026533 2^p V(r_1,...,r_N) = 130.37902869322292 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 2.81541995e+01 -6.14227530e+01 -4.66284356e+01 | 2.82102339e+01 -6.16630170e+01 -4.67583635e+01 ERR 1 -3.38001943e+01 5.29719599e+01 -4.43248549e+01 | -3.38584149e+01 5.32050528e+01 -4.44788328e+01 ERR 2 -2.80838717e+01 -4.93877377e+01 4.52436475e+01 | -2.81324031e+01 -4.96073003e+01 4.54015769e+01 ERR 3 3.37298665e+01 5.78385308e+01 4.57096430e+01 | 3.37805840e+01 5.80652645e+01 4.58356194e+01 ERR 4 2.81541995e+01 -6.14227530e+01 -4.66284356e+01 | 2.82102339e+01 -6.16630170e+01 -4.67583635e+01 ERR 5 -3.38001943e+01 5.29719599e+01 -4.43248549e+01 | -3.38584149e+01 5.32050528e+01 -4.44788328e+01 ERR 6 -2.80838717e+01 -4.93877377e+01 4.52436475e+01 | -2.81324031e+01 -4.96073003e+01 4.54015769e+01 ERR 7 3.37298665e+01 5.78385308e+01 4.57096430e+01 | 3.37805840e+01 5.80652645e+01 4.58356194e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-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)) = 372.7513979813673 2^p V(r_1,...,r_N) = 378.93447342629287 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 -5.15271136e+01 2.37085574e-01 -1.36125717e+01 | -5.17298296e+01 2.44469053e-01 -1.37382673e+01 ERR 1 5.10613600e+01 -4.33849980e+01 2.98247452e+01 | 5.12548846e+01 -4.35787724e+01 2.99669758e+01 ERR 2 5.83097112e+01 4.96930396e+01 -4.29682768e+01 | 5.85759149e+01 4.98871196e+01 -4.31449407e+01 ERR 3 -5.78439576e+01 -6.54512725e+00 2.67561033e+01 | -5.81009699e+01 -6.55281624e+00 2.69162322e+01 ERR 4 -5.15271136e+01 2.37085574e-01 -1.36125717e+01 | -5.17298296e+01 2.44469053e-01 -1.37382673e+01 ERR 5 5.10613600e+01 -4.33849980e+01 2.98247452e+01 | 5.12548846e+01 -4.35787724e+01 2.99669758e+01 ERR 6 5.83097112e+01 4.96930396e+01 -4.29682768e+01 | 5.85759149e+01 4.98871196e+01 -4.31449407e+01 ERR 7 -5.78439576e+01 -6.54512725e+00 2.67561033e+01 | -5.81009699e+01 -6.55281624e+00 2.69162322e+01 ERR 8 -5.15271136e+01 2.37085574e-01 -1.36125717e+01 | -5.17298296e+01 2.44469053e-01 -1.37382673e+01 ERR 9 5.10613600e+01 -4.33849980e+01 2.98247452e+01 | 5.12548846e+01 -4.35787724e+01 2.99669758e+01 ERR 10 5.83097112e+01 4.96930396e+01 -4.29682768e+01 | 5.85759149e+01 4.98871196e+01 -4.31449407e+01 ERR 11 -5.78439576e+01 -6.54512725e+00 2.67561033e+01 | -5.81009699e+01 -6.55281624e+00 2.69162322e+01 ERR 12 -5.15271136e+01 2.37085574e-01 -1.36125717e+01 | -5.17298296e+01 2.44469053e-01 -1.37382673e+01 ERR 13 5.10613600e+01 -4.33849980e+01 2.98247452e+01 | 5.12548846e+01 -4.35787724e+01 2.99669758e+01 ERR 14 5.83097112e+01 4.96930396e+01 -4.29682768e+01 | 5.85759149e+01 4.98871196e+01 -4.31449407e+01 ERR 15 -5.78439576e+01 -6.54512725e+00 2.67561033e+01 | -5.81009699e+01 -6.55281624e+00 2.69162322e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-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)) = 176.4147556043755 2^p V(r_1,...,r_N) = 177.93902904744766 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 -1.02161185e+02 -3.80286639e+01 -6.01527168e+01 | -1.02347532e+02 -3.80689347e+01 -6.03054815e+01 ERR 1 8.64839795e+01 5.11316570e+01 -5.68189675e+01 | 8.66632125e+01 5.11744696e+01 -5.69910424e+01 ERR 2 6.54171657e+01 -1.62765977e+01 6.22815937e+01 | 6.55850323e+01 -1.62845760e+01 6.24327903e+01 ERR 3 -4.97399602e+01 3.17360463e+00 5.46900906e+01 | -4.99007131e+01 3.17904109e+00 5.48637337e+01 ERR 4 -1.02161185e+02 -3.80286639e+01 -6.01527168e+01 | -1.02347532e+02 -3.80689347e+01 -6.03054815e+01 ERR 5 8.64839795e+01 5.11316570e+01 -5.68189675e+01 | 8.66632125e+01 5.11744696e+01 -5.69910424e+01 ERR 6 6.54171657e+01 -1.62765977e+01 6.22815937e+01 | 6.55850323e+01 -1.62845760e+01 6.24327903e+01 ERR 7 -4.97399602e+01 3.17360463e+00 5.46900906e+01 | -4.99007131e+01 3.17904109e+00 5.48637337e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-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)) = 92.4471893919966 2^p V(r_1,...,r_N) = 93.67492197360419 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 -3.80224092e+01 -4.13201033e+01 1.44188211e+01 | -3.82416291e+01 -4.15256503e+01 1.44630516e+01 ERR 1 3.68508510e+01 4.75625256e+01 -1.97650008e+01 | 3.70693819e+01 4.77768443e+01 -1.98128121e+01 ERR 2 3.11654471e+01 -4.36325371e+01 1.13073199e+01 | 3.13803232e+01 -4.38691205e+01 1.13253760e+01 ERR 3 -2.99938889e+01 3.73901147e+01 -5.96114019e+00 | -3.02080759e+01 3.76179264e+01 -5.97561554e+00 ERR 4 -3.80224092e+01 -4.13201033e+01 1.44188211e+01 | -3.82416291e+01 -4.15256503e+01 1.44630516e+01 ERR 5 3.68508510e+01 4.75625256e+01 -1.97650008e+01 | 3.70693819e+01 4.77768443e+01 -1.98128121e+01 ERR 6 3.11654471e+01 -4.36325371e+01 1.13073199e+01 | 3.13803232e+01 -4.38691205e+01 1.13253760e+01 ERR 7 -2.99938889e+01 3.73901147e+01 -5.96114019e+00 | -3.02080759e+01 3.76179264e+01 -5.97561554e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-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)) = 943.3521062215849 2^p V(r_1,...,r_N) = 986.9481581317847 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 2.00482614e+01 -1.03370432e+01 -2.50250436e+01 | 2.02215221e+01 -1.04371859e+01 -2.52460514e+01 ERR 1 -1.51534560e+01 -2.30633479e+00 -1.15721603e+01 | -1.52734362e+01 -2.32608955e+00 -1.16617114e+01 ERR 2 -1.52250437e+01 -3.68789886e+00 1.96233592e+01 | -1.53528541e+01 -3.70511892e+00 1.97862522e+01 ERR 3 1.03302383e+01 1.63312768e+01 1.69738447e+01 | 1.04047682e+01 1.64683944e+01 1.71215105e+01 ERR 4 2.00482614e+01 -1.03370432e+01 -2.50250436e+01 | 2.02215221e+01 -1.04371859e+01 -2.52460514e+01 ERR 5 -1.51534560e+01 -2.30633479e+00 -1.15721603e+01 | -1.52734362e+01 -2.32608955e+00 -1.16617114e+01 ERR 6 -1.52250437e+01 -3.68789886e+00 1.96233592e+01 | -1.53528541e+01 -3.70511892e+00 1.97862522e+01 ERR 7 1.03302383e+01 1.63312768e+01 1.69738447e+01 | 1.04047682e+01 1.64683944e+01 1.71215105e+01 ERR 8 2.00482614e+01 -1.03370432e+01 -2.50250436e+01 | 2.02215221e+01 -1.04371859e+01 -2.52460514e+01 ERR 9 -1.51534560e+01 -2.30633479e+00 -1.15721603e+01 | -1.52734362e+01 -2.32608955e+00 -1.16617114e+01 ERR 10 -1.52250437e+01 -3.68789886e+00 1.96233592e+01 | -1.53528541e+01 -3.70511892e+00 1.97862522e+01 ERR 11 1.03302383e+01 1.63312768e+01 1.69738447e+01 | 1.04047682e+01 1.64683944e+01 1.71215105e+01 ERR 12 2.00482614e+01 -1.03370432e+01 -2.50250436e+01 | 2.02215221e+01 -1.04371859e+01 -2.52460514e+01 ERR 13 -1.51534560e+01 -2.30633479e+00 -1.15721603e+01 | -1.52734362e+01 -2.32608955e+00 -1.16617114e+01 ERR 14 -1.52250437e+01 -3.68789886e+00 1.96233592e+01 | -1.53528541e+01 -3.70511892e+00 1.97862522e+01 ERR 15 1.03302383e+01 1.63312768e+01 1.69738447e+01 | 1.04047682e+01 1.64683944e+01 1.71215105e+01 ERR 16 2.00482614e+01 -1.03370432e+01 -2.50250436e+01 | 2.02215221e+01 -1.04371859e+01 -2.52460514e+01 ERR 17 -1.51534560e+01 -2.30633479e+00 -1.15721603e+01 | -1.52734362e+01 -2.32608955e+00 -1.16617114e+01 ERR 18 -1.52250437e+01 -3.68789886e+00 1.96233592e+01 | -1.53528541e+01 -3.70511892e+00 1.97862522e+01 ERR 19 1.03302383e+01 1.63312768e+01 1.69738447e+01 | 1.04047682e+01 1.64683944e+01 1.71215105e+01 ERR 20 2.00482614e+01 -1.03370432e+01 -2.50250436e+01 | 2.02215221e+01 -1.04371859e+01 -2.52460514e+01 ERR 21 -1.51534560e+01 -2.30633479e+00 -1.15721603e+01 | -1.52734362e+01 -2.32608955e+00 -1.16617114e+01 ERR 22 -1.52250437e+01 -3.68789886e+00 1.96233592e+01 | -1.53528541e+01 -3.70511892e+00 1.97862522e+01 ERR 23 1.03302383e+01 1.63312768e+01 1.69738447e+01 | 1.04047682e+01 1.64683944e+01 1.71215105e+01 ERR 24 2.00482614e+01 -1.03370432e+01 -2.50250436e+01 | 2.02215221e+01 -1.04371859e+01 -2.52460514e+01 ERR 25 -1.51534560e+01 -2.30633479e+00 -1.15721603e+01 | -1.52734362e+01 -2.32608955e+00 -1.16617114e+01 ERR 26 -1.52250437e+01 -3.68789886e+00 1.96233592e+01 | -1.53528541e+01 -3.70511892e+00 1.97862522e+01 ERR 27 1.03302383e+01 1.63312768e+01 1.69738447e+01 | 1.04047682e+01 1.64683944e+01 1.71215105e+01 ERR 28 2.00482614e+01 -1.03370432e+01 -2.50250436e+01 | 2.02215221e+01 -1.04371859e+01 -2.52460514e+01 ERR 29 -1.51534560e+01 -2.30633479e+00 -1.15721603e+01 | -1.52734362e+01 -2.32608955e+00 -1.16617114e+01 ERR 30 -1.52250437e+01 -3.68789886e+00 1.96233592e+01 | -1.53528541e+01 -3.70511892e+00 1.97862522e+01 ERR 31 1.03302383e+01 1.63312768e+01 1.69738447e+01 | 1.04047682e+01 1.64683944e+01 1.71215105e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-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)) = 431.0305278336011 2^p V(r_1,...,r_N) = 445.33323671614545 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 2.20025195e+01 -2.37802583e+01 -5.87400473e+01 | 2.21296016e+01 -2.39243706e+01 -5.92444209e+01 ERR 1 -3.24125084e+01 2.75989356e+01 -6.24164497e+01 | -3.25885268e+01 2.77588141e+01 -6.28411817e+01 ERR 2 -2.59449146e+01 -3.17085778e+01 6.22465548e+01 | -2.61049048e+01 -3.18985018e+01 6.27483118e+01 ERR 3 3.63549035e+01 2.78899004e+01 5.89099421e+01 | 3.65638301e+01 2.80640583e+01 5.93372908e+01 ERR 4 2.20025195e+01 -2.37802583e+01 -5.87400473e+01 | 2.21296016e+01 -2.39243706e+01 -5.92444209e+01 ERR 5 -3.24125084e+01 2.75989356e+01 -6.24164497e+01 | -3.25885268e+01 2.77588141e+01 -6.28411817e+01 ERR 6 -2.59449146e+01 -3.17085778e+01 6.22465548e+01 | -2.61049048e+01 -3.18985018e+01 6.27483118e+01 ERR 7 3.63549035e+01 2.78899004e+01 5.89099421e+01 | 3.65638301e+01 2.80640583e+01 5.93372908e+01 ERR 8 2.20025195e+01 -2.37802583e+01 -5.87400473e+01 | 2.21296016e+01 -2.39243706e+01 -5.92444209e+01 ERR 9 -3.24125084e+01 2.75989356e+01 -6.24164497e+01 | -3.25885268e+01 2.77588141e+01 -6.28411817e+01 ERR 10 -2.59449146e+01 -3.17085778e+01 6.22465548e+01 | -2.61049048e+01 -3.18985018e+01 6.27483118e+01 ERR 11 3.63549035e+01 2.78899004e+01 5.89099421e+01 | 3.65638301e+01 2.80640583e+01 5.93372908e+01 ERR 12 2.20025195e+01 -2.37802583e+01 -5.87400473e+01 | 2.21296016e+01 -2.39243706e+01 -5.92444209e+01 ERR 13 -3.24125084e+01 2.75989356e+01 -6.24164497e+01 | -3.25885268e+01 2.77588141e+01 -6.28411817e+01 ERR 14 -2.59449146e+01 -3.17085778e+01 6.22465548e+01 | -2.61049048e+01 -3.18985018e+01 6.27483118e+01 ERR 15 3.63549035e+01 2.78899004e+01 5.89099421e+01 | 3.65638301e+01 2.80640583e+01 5.93372908e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-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)) = 351.0882815760829 2^p V(r_1,...,r_N) = 364.8251553579136 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 -9.28720367e+00 -5.07832504e+01 2.38479676e+01 | -9.41670136e+00 -5.12503117e+01 2.40323440e+01 ERR 1 -1.02880843e+01 4.49647439e+01 1.08137034e+01 | -1.03861012e+01 4.54340853e+01 1.08887109e+01 ERR 2 1.98511091e+01 -4.58841983e+01 -1.96428190e+01 | 2.00240465e+01 -4.63174596e+01 -1.98146513e+01 ERR 3 -2.75821099e-01 5.17027048e+01 -1.50188520e+01 | -2.21243968e-01 5.21336860e+01 -1.51064037e+01 ERR 4 -9.28720367e+00 -5.07832504e+01 2.38479676e+01 | -9.41670136e+00 -5.12503117e+01 2.40323440e+01 ERR 5 -1.02880843e+01 4.49647439e+01 1.08137034e+01 | -1.03861012e+01 4.54340853e+01 1.08887109e+01 ERR 6 1.98511091e+01 -4.58841983e+01 -1.96428190e+01 | 2.00240465e+01 -4.63174596e+01 -1.98146513e+01 ERR 7 -2.75821099e-01 5.17027048e+01 -1.50188520e+01 | -2.21243968e-01 5.21336860e+01 -1.51064037e+01 ERR 8 -9.28720367e+00 -5.07832504e+01 2.38479676e+01 | -9.41670136e+00 -5.12503117e+01 2.40323440e+01 ERR 9 -1.02880843e+01 4.49647439e+01 1.08137034e+01 | -1.03861012e+01 4.54340853e+01 1.08887109e+01 ERR 10 1.98511091e+01 -4.58841983e+01 -1.96428190e+01 | 2.00240465e+01 -4.63174596e+01 -1.98146513e+01 ERR 11 -2.75821099e-01 5.17027048e+01 -1.50188520e+01 | -2.21243968e-01 5.21336860e+01 -1.51064037e+01 ERR 12 -9.28720367e+00 -5.07832504e+01 2.38479676e+01 | -9.41670136e+00 -5.12503117e+01 2.40323440e+01 ERR 13 -1.02880843e+01 4.49647439e+01 1.08137034e+01 | -1.03861012e+01 4.54340853e+01 1.08887109e+01 ERR 14 1.98511091e+01 -4.58841983e+01 -1.96428190e+01 | 2.00240465e+01 -4.63174596e+01 -1.98146513e+01 ERR 15 -2.75821099e-01 5.17027048e+01 -1.50188520e+01 | -2.21243968e-01 5.21336860e+01 -1.51064037e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-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)) = 159.53655583144013 2^p V(r_1,...,r_N) = 162.8660454742924 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 -2.86525160e+01 -5.92107008e+01 -4.66693380e+01 | -2.87133568e+01 -5.94786621e+01 -4.69106203e+01 ERR 1 3.26908098e+01 4.38034407e+01 -5.73712771e+01 | 3.27692748e+01 4.40492264e+01 -5.77210291e+01 ERR 2 1.85198864e+01 -4.36229938e+01 4.40705741e+01 | 1.85591288e+01 -4.39155412e+01 4.43544734e+01 ERR 3 -2.25581802e+01 5.90302539e+01 5.99700410e+01 | -2.26150468e+01 5.93449769e+01 6.02771759e+01 ERR 4 -2.86525160e+01 -5.92107008e+01 -4.66693380e+01 | -2.87133568e+01 -5.94786621e+01 -4.69106203e+01 ERR 5 3.26908098e+01 4.38034407e+01 -5.73712771e+01 | 3.27692748e+01 4.40492264e+01 -5.77210291e+01 ERR 6 1.85198864e+01 -4.36229938e+01 4.40705741e+01 | 1.85591288e+01 -4.39155412e+01 4.43544734e+01 ERR 7 -2.25581802e+01 5.90302539e+01 5.99700410e+01 | -2.26150468e+01 5.93449769e+01 6.02771759e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-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)) = 290.48985868262207 2^p V(r_1,...,r_N) = 303.51711940445125 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 -4.63443529e+01 1.54489094e+01 -2.16898447e+01 | -4.68316168e+01 1.56151413e+01 -2.18936395e+01 ERR 1 4.30261978e+01 -1.36857527e+01 -8.70511516e+00 | 4.35700651e+01 -1.37994044e+01 -8.78495015e+00 ERR 2 4.18083034e+01 1.39519308e+01 1.38168031e+01 | 4.21855947e+01 1.40766186e+01 1.39233890e+01 ERR 3 -3.84901482e+01 -1.57150875e+01 1.65781568e+01 | -3.89240430e+01 -1.58923555e+01 1.67552006e+01 ERR 4 -4.63443529e+01 1.54489094e+01 -2.16898447e+01 | -4.68316168e+01 1.56151413e+01 -2.18936395e+01 ERR 5 4.30261978e+01 -1.36857527e+01 -8.70511516e+00 | 4.35700651e+01 -1.37994044e+01 -8.78495015e+00 ERR 6 4.18083034e+01 1.39519308e+01 1.38168031e+01 | 4.21855947e+01 1.40766186e+01 1.39233890e+01 ERR 7 -3.84901482e+01 -1.57150875e+01 1.65781568e+01 | -3.89240430e+01 -1.58923555e+01 1.67552006e+01 ERR 8 -4.63443529e+01 1.54489094e+01 -2.16898447e+01 | -4.68316168e+01 1.56151413e+01 -2.18936395e+01 ERR 9 4.30261978e+01 -1.36857527e+01 -8.70511516e+00 | 4.35700651e+01 -1.37994044e+01 -8.78495015e+00 ERR 10 4.18083034e+01 1.39519308e+01 1.38168031e+01 | 4.21855947e+01 1.40766186e+01 1.39233890e+01 ERR 11 -3.84901482e+01 -1.57150875e+01 1.65781568e+01 | -3.89240430e+01 -1.58923555e+01 1.67552006e+01 ERR 12 -4.63443529e+01 1.54489094e+01 -2.16898447e+01 | -4.68316168e+01 1.56151413e+01 -2.18936395e+01 ERR 13 4.30261978e+01 -1.36857527e+01 -8.70511516e+00 | 4.35700651e+01 -1.37994044e+01 -8.78495015e+00 ERR 14 4.18083034e+01 1.39519308e+01 1.38168031e+01 | 4.21855947e+01 1.40766186e+01 1.39233890e+01 ERR 15 -3.84901482e+01 -1.57150875e+01 1.65781568e+01 | -3.89240430e+01 -1.58923555e+01 1.67552006e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-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)) = 129.44178370980248 2^p V(r_1,...,r_N) = 132.65911276738336 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 -3.80215971e+01 1.37224698e+01 -4.23011203e+01 | -3.82535342e+01 1.37679704e+01 -4.26365745e+01 ERR 1 4.22540327e+01 -1.92365000e+01 -4.34333754e+01 | 4.25107021e+01 -1.93117977e+01 -4.37570297e+01 ERR 2 4.00876583e+01 2.11811127e+01 4.61558591e+01 | 4.03228041e+01 2.12672777e+01 4.65000706e+01 ERR 3 -4.43200939e+01 -1.56670824e+01 3.95786366e+01 | -4.45799720e+01 -1.57234504e+01 3.98935336e+01 ERR 4 -3.80215971e+01 1.37224698e+01 -4.23011203e+01 | -3.82535342e+01 1.37679704e+01 -4.26365745e+01 ERR 5 4.22540327e+01 -1.92365000e+01 -4.34333754e+01 | 4.25107021e+01 -1.93117977e+01 -4.37570297e+01 ERR 6 4.00876583e+01 2.11811127e+01 4.61558591e+01 | 4.03228041e+01 2.12672777e+01 4.65000706e+01 ERR 7 -4.43200939e+01 -1.56670824e+01 3.95786366e+01 | -4.45799720e+01 -1.57234504e+01 3.98935336e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-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)) = 96.87585248293801 2^p V(r_1,...,r_N) = 99.79650232406485 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 -2.96809261e+01 -3.88117698e+01 1.72017785e+01 | -2.99741982e+01 -3.92014233e+01 1.72760545e+01 ERR 1 2.81660163e+01 3.10576415e+01 6.86877723e+00 | 2.84474466e+01 3.14523390e+01 6.88878113e+00 ERR 2 3.79962816e+01 -3.26096562e+01 -7.91637757e+00 | 3.82993154e+01 -3.29671379e+01 -7.92960125e+00 ERR 3 -3.64813717e+01 4.03637845e+01 -1.61541781e+01 | -3.67725637e+01 4.07162222e+01 -1.62352344e+01 ERR 4 -2.96809261e+01 -3.88117698e+01 1.72017785e+01 | -2.99741982e+01 -3.92014233e+01 1.72760545e+01 ERR 5 2.81660163e+01 3.10576415e+01 6.86877723e+00 | 2.84474466e+01 3.14523390e+01 6.88878113e+00 ERR 6 3.79962816e+01 -3.26096562e+01 -7.91637757e+00 | 3.82993154e+01 -3.29671379e+01 -7.92960125e+00 ERR 7 -3.64813717e+01 4.03637845e+01 -1.61541781e+01 | -3.67725637e+01 4.07162222e+01 -1.62352344e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTT (Configuration in file "config-Te-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)) = 1852.1166309740265 2^p V(r_1,...,r_N) = 1932.947968036714 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 1.64953263e+01 -1.76034057e+01 -7.58902034e-01 | 1.65746447e+01 -1.76788049e+01 -7.47178934e-01 ERR 1 7.51243052e+00 1.16391040e+01 -3.51359003e+01 | 7.57744692e+00 1.16897631e+01 -3.52198883e+01 ERR 2 -2.22544955e+01 -7.12621546e+00 3.77962334e+00 | -2.23575166e+01 -7.14440776e+00 3.77298466e+00 ERR 3 -1.75326133e+00 1.30905172e+01 3.21151790e+01 | -1.79457501e+00 1.31334496e+01 3.21940826e+01 ERR 4 1.64953263e+01 -1.76034057e+01 -7.58902034e-01 | 1.65746447e+01 -1.76788049e+01 -7.47178934e-01 ERR 5 7.51243052e+00 1.16391040e+01 -3.51359003e+01 | 7.57744692e+00 1.16897631e+01 -3.52198883e+01 ERR 6 -2.22544955e+01 -7.12621546e+00 3.77962334e+00 | -2.23575166e+01 -7.14440776e+00 3.77298466e+00 ERR 7 -1.75326133e+00 1.30905172e+01 3.21151790e+01 | -1.79457501e+00 1.31334496e+01 3.21940826e+01 ERR 8 1.64953263e+01 -1.76034057e+01 -7.58902034e-01 | 1.65746447e+01 -1.76788049e+01 -7.47178934e-01 ERR 9 7.51243052e+00 1.16391040e+01 -3.51359003e+01 | 7.57744692e+00 1.16897631e+01 -3.52198883e+01 ERR 10 -2.22544955e+01 -7.12621546e+00 3.77962334e+00 | -2.23575166e+01 -7.14440776e+00 3.77298466e+00 ERR 11 -1.75326133e+00 1.30905172e+01 3.21151790e+01 | -1.79457501e+00 1.31334496e+01 3.21940826e+01 ERR 12 1.64953263e+01 -1.76034057e+01 -7.58902034e-01 | 1.65746447e+01 -1.76788049e+01 -7.47178934e-01 ERR 13 7.51243052e+00 1.16391040e+01 -3.51359003e+01 | 7.57744692e+00 1.16897631e+01 -3.52198883e+01 ERR 14 -2.22544955e+01 -7.12621546e+00 3.77962334e+00 | -2.23575166e+01 -7.14440776e+00 3.77298466e+00 ERR 15 -1.75326133e+00 1.30905172e+01 3.21151790e+01 | -1.79457501e+00 1.31334496e+01 3.21940826e+01 ERR 16 1.64953263e+01 -1.76034057e+01 -7.58902034e-01 | 1.65746447e+01 -1.76788049e+01 -7.47178934e-01 ERR 17 7.51243052e+00 1.16391040e+01 -3.51359003e+01 | 7.57744692e+00 1.16897631e+01 -3.52198883e+01 ERR 18 -2.22544955e+01 -7.12621546e+00 3.77962334e+00 | -2.23575166e+01 -7.14440776e+00 3.77298466e+00 ERR 19 -1.75326133e+00 1.30905172e+01 3.21151790e+01 | -1.79457501e+00 1.31334496e+01 3.21940826e+01 ERR 20 1.64953263e+01 -1.76034057e+01 -7.58902034e-01 | 1.65746447e+01 -1.76788049e+01 -7.47178934e-01 ERR 21 7.51243052e+00 1.16391040e+01 -3.51359003e+01 | 7.57744692e+00 1.16897631e+01 -3.52198883e+01 ERR 22 -2.22544955e+01 -7.12621546e+00 3.77962334e+00 | -2.23575166e+01 -7.14440776e+00 3.77298466e+00 ERR 23 -1.75326133e+00 1.30905172e+01 3.21151790e+01 | -1.79457501e+00 1.31334496e+01 3.21940826e+01 ERR 24 1.64953263e+01 -1.76034057e+01 -7.58902034e-01 | 1.65746447e+01 -1.76788049e+01 -7.47178934e-01 ERR 25 7.51243052e+00 1.16391040e+01 -3.51359003e+01 | 7.57744692e+00 1.16897631e+01 -3.52198883e+01 ERR 26 -2.22544955e+01 -7.12621546e+00 3.77962334e+00 | -2.23575166e+01 -7.14440776e+00 3.77298466e+00 ERR 27 -1.75326133e+00 1.30905172e+01 3.21151790e+01 | -1.79457501e+00 1.31334496e+01 3.21940826e+01 ERR 28 1.64953263e+01 -1.76034057e+01 -7.58902034e-01 | 1.65746447e+01 -1.76788049e+01 -7.47178934e-01 ERR 29 7.51243052e+00 1.16391040e+01 -3.51359003e+01 | 7.57744692e+00 1.16897631e+01 -3.52198883e+01 ERR 30 -2.22544955e+01 -7.12621546e+00 3.77962334e+00 | -2.23575166e+01 -7.14440776e+00 3.77298466e+00 ERR 31 -1.75326133e+00 1.30905172e+01 3.21151790e+01 | -1.79457501e+00 1.31334496e+01 3.21940826e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTF (Configuration in file "config-Te-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)) = 566.4381445256984 2^p V(r_1,...,r_N) = 591.2040509331387 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 1.16734662e+01 3.54489304e+01 -6.11400554e+01 | 1.18045456e+01 3.56174366e+01 -6.16730978e+01 ERR 1 -8.41599839e+00 -2.59667511e+01 -6.56179880e+01 | -8.52444332e+00 -2.60974050e+01 -6.61239488e+01 ERR 2 2.73796200e+01 -1.68810884e+01 6.18429860e+01 | 2.75136064e+01 -1.70234744e+01 6.24030943e+01 ERR 3 -3.06370879e+01 7.39890914e+00 6.49150575e+01 | -3.07937086e+01 7.50344283e+00 6.53939524e+01 ERR 4 1.16734662e+01 3.54489304e+01 -6.11400554e+01 | 1.18045456e+01 3.56174366e+01 -6.16730978e+01 ERR 5 -8.41599839e+00 -2.59667511e+01 -6.56179880e+01 | -8.52444332e+00 -2.60974050e+01 -6.61239488e+01 ERR 6 2.73796200e+01 -1.68810884e+01 6.18429860e+01 | 2.75136064e+01 -1.70234744e+01 6.24030943e+01 ERR 7 -3.06370879e+01 7.39890914e+00 6.49150575e+01 | -3.07937086e+01 7.50344283e+00 6.53939524e+01 ERR 8 1.16734662e+01 3.54489304e+01 -6.11400554e+01 | 1.18045456e+01 3.56174366e+01 -6.16730978e+01 ERR 9 -8.41599839e+00 -2.59667511e+01 -6.56179880e+01 | -8.52444332e+00 -2.60974050e+01 -6.61239488e+01 ERR 10 2.73796200e+01 -1.68810884e+01 6.18429860e+01 | 2.75136064e+01 -1.70234744e+01 6.24030943e+01 ERR 11 -3.06370879e+01 7.39890914e+00 6.49150575e+01 | -3.07937086e+01 7.50344283e+00 6.53939524e+01 ERR 12 1.16734662e+01 3.54489304e+01 -6.11400554e+01 | 1.18045456e+01 3.56174366e+01 -6.16730978e+01 ERR 13 -8.41599839e+00 -2.59667511e+01 -6.56179880e+01 | -8.52444332e+00 -2.60974050e+01 -6.61239488e+01 ERR 14 2.73796200e+01 -1.68810884e+01 6.18429860e+01 | 2.75136064e+01 -1.70234744e+01 6.24030943e+01 ERR 15 -3.06370879e+01 7.39890914e+00 6.49150575e+01 | -3.07937086e+01 7.50344283e+00 6.53939524e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFT (Configuration in file "config-Te-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)) = 592.173127361417 2^p V(r_1,...,r_N) = 617.1907640927916 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 -1.33549623e+01 -7.47315245e+01 -1.44249536e+01 | -1.34172658e+01 -7.53099025e+01 -1.44952843e+01 ERR 1 1.36660433e+01 7.41518538e+01 -1.36388157e+01 | 1.37332981e+01 7.47692784e+01 -1.37071858e+01 ERR 2 1.72263954e+01 -7.25117471e+01 1.20415388e+01 | 1.73093985e+01 -7.30038331e+01 1.20926392e+01 ERR 3 -1.75374764e+01 7.30914179e+01 1.60222305e+01 | -1.76254307e+01 7.35444572e+01 1.61098309e+01 ERR 4 -1.33549623e+01 -7.47315245e+01 -1.44249536e+01 | -1.34172658e+01 -7.53099025e+01 -1.44952843e+01 ERR 5 1.36660433e+01 7.41518538e+01 -1.36388157e+01 | 1.37332981e+01 7.47692784e+01 -1.37071858e+01 ERR 6 1.72263954e+01 -7.25117471e+01 1.20415388e+01 | 1.73093985e+01 -7.30038331e+01 1.20926392e+01 ERR 7 -1.75374764e+01 7.30914179e+01 1.60222305e+01 | -1.76254307e+01 7.35444572e+01 1.61098309e+01 ERR 8 -1.33549623e+01 -7.47315245e+01 -1.44249536e+01 | -1.34172658e+01 -7.53099025e+01 -1.44952843e+01 ERR 9 1.36660433e+01 7.41518538e+01 -1.36388157e+01 | 1.37332981e+01 7.47692784e+01 -1.37071858e+01 ERR 10 1.72263954e+01 -7.25117471e+01 1.20415388e+01 | 1.73093985e+01 -7.30038331e+01 1.20926392e+01 ERR 11 -1.75374764e+01 7.30914179e+01 1.60222305e+01 | -1.76254307e+01 7.35444572e+01 1.61098309e+01 ERR 12 -1.33549623e+01 -7.47315245e+01 -1.44249536e+01 | -1.34172658e+01 -7.53099025e+01 -1.44952843e+01 ERR 13 1.36660433e+01 7.41518538e+01 -1.36388157e+01 | 1.37332981e+01 7.47692784e+01 -1.37071858e+01 ERR 14 1.72263954e+01 -7.25117471e+01 1.20415388e+01 | 1.73093985e+01 -7.30038331e+01 1.20926392e+01 ERR 15 -1.75374764e+01 7.30914179e+01 1.60222305e+01 | -1.76254307e+01 7.35444572e+01 1.61098309e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFF (Configuration in file "config-Te-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)) = 324.7079424121787 2^p V(r_1,...,r_N) = 331.055240208594 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 4.84341774e+01 -9.36252974e+01 -8.20426722e+01 | 4.85505992e+01 -9.40191738e+01 -8.23416644e+01 ERR 1 -1.16589884e+01 1.00127114e+02 -8.97642550e+01 | -1.16707164e+01 1.00495298e+02 -9.00869840e+01 ERR 2 1.94925560e-01 -9.59250372e+01 1.00553384e+02 | 2.24349038e-01 -9.62234529e+01 1.00868585e+02 ERR 3 -3.69701145e+01 8.94232207e+01 7.12535435e+01 | -3.71042318e+01 8.97473285e+01 7.15600629e+01 ERR 4 4.84341774e+01 -9.36252974e+01 -8.20426722e+01 | 4.85505992e+01 -9.40191738e+01 -8.23416644e+01 ERR 5 -1.16589884e+01 1.00127114e+02 -8.97642550e+01 | -1.16707164e+01 1.00495298e+02 -9.00869840e+01 ERR 6 1.94925560e-01 -9.59250372e+01 1.00553384e+02 | 2.24349038e-01 -9.62234529e+01 1.00868585e+02 ERR 7 -3.69701145e+01 8.94232207e+01 7.12535435e+01 | -3.71042318e+01 8.97473285e+01 7.15600629e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTT (Configuration in file "config-Te-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)) = 623.2739418635604 2^p V(r_1,...,r_N) = 648.5071041758076 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 -8.47527440e+01 2.67087302e+01 8.85061423e+00 | -8.53973342e+01 2.68159855e+01 8.90602817e+00 ERR 1 9.04945917e+01 -1.29654452e+01 -1.15046343e+01 | 9.10901374e+01 -1.30234075e+01 -1.15558918e+01 ERR 2 7.71337010e+01 1.00304979e+01 -5.38702553e+00 | 7.77322258e+01 1.00523776e+01 -5.40735036e+00 ERR 3 -8.28755487e+01 -2.37737829e+01 8.04104564e+00 | -8.34250290e+01 -2.38449556e+01 8.05721397e+00 ERR 4 -8.47527440e+01 2.67087302e+01 8.85061423e+00 | -8.53973342e+01 2.68159855e+01 8.90602817e+00 ERR 5 9.04945917e+01 -1.29654452e+01 -1.15046343e+01 | 9.10901374e+01 -1.30234075e+01 -1.15558918e+01 ERR 6 7.71337010e+01 1.00304979e+01 -5.38702553e+00 | 7.77322258e+01 1.00523776e+01 -5.40735036e+00 ERR 7 -8.28755487e+01 -2.37737829e+01 8.04104564e+00 | -8.34250290e+01 -2.38449556e+01 8.05721397e+00 ERR 8 -8.47527440e+01 2.67087302e+01 8.85061423e+00 | -8.53973342e+01 2.68159855e+01 8.90602817e+00 ERR 9 9.04945917e+01 -1.29654452e+01 -1.15046343e+01 | 9.10901374e+01 -1.30234075e+01 -1.15558918e+01 ERR 10 7.71337010e+01 1.00304979e+01 -5.38702553e+00 | 7.77322258e+01 1.00523776e+01 -5.40735036e+00 ERR 11 -8.28755487e+01 -2.37737829e+01 8.04104564e+00 | -8.34250290e+01 -2.38449556e+01 8.05721397e+00 ERR 12 -8.47527440e+01 2.67087302e+01 8.85061423e+00 | -8.53973342e+01 2.68159855e+01 8.90602817e+00 ERR 13 9.04945917e+01 -1.29654452e+01 -1.15046343e+01 | 9.10901374e+01 -1.30234075e+01 -1.15558918e+01 ERR 14 7.71337010e+01 1.00304979e+01 -5.38702553e+00 | 7.77322258e+01 1.00523776e+01 -5.40735036e+00 ERR 15 -8.28755487e+01 -2.37737829e+01 8.04104564e+00 | -8.34250290e+01 -2.38449556e+01 8.05721397e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTF (Configuration in file "config-Te-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)) = 311.65205089741767 2^p V(r_1,...,r_N) = 317.9339809393271 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 -9.17772406e+01 3.74586911e+01 -8.17974535e+01 | -9.21343002e+01 3.75718327e+01 -8.21578258e+01 ERR 1 1.04153863e+02 -1.85820300e+01 -8.34612117e+01 | 1.04509967e+02 -1.86293886e+01 -8.36938742e+01 ERR 2 7.87813805e+01 -1.57402702e+01 7.46116645e+01 | 7.91099401e+01 -1.58351010e+01 7.48590076e+01 ERR 3 -9.11580030e+01 -3.13639094e+00 9.06470007e+01 | -9.14856067e+01 -3.10734302e+00 9.09926925e+01 ERR 4 -9.17772406e+01 3.74586911e+01 -8.17974535e+01 | -9.21343002e+01 3.75718327e+01 -8.21578258e+01 ERR 5 1.04153863e+02 -1.85820300e+01 -8.34612117e+01 | 1.04509967e+02 -1.86293886e+01 -8.36938742e+01 ERR 6 7.87813805e+01 -1.57402702e+01 7.46116645e+01 | 7.91099401e+01 -1.58351010e+01 7.48590076e+01 ERR 7 -9.11580030e+01 -3.13639094e+00 9.06470007e+01 | -9.14856067e+01 -3.10734302e+00 9.09926925e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FFT (Configuration in file "config-Te-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)) = 348.1994366899791 2^p V(r_1,...,r_N) = 354.57563793580493 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 -9.17516039e+01 -7.44645562e+01 -6.36749998e+01 | -9.20580601e+01 -7.47007275e+01 -6.38801344e+01 ERR 1 8.21277149e+01 7.32222737e+01 2.43446052e+01 | 8.24933494e+01 7.35583823e+01 2.44245154e+01 ERR 2 1.12093961e+02 -1.15314475e+02 2.79527142e+01 | 1.12368541e+02 -1.15668569e+02 2.80578244e+01 ERR 3 -1.02470072e+02 1.16556758e+02 1.13776804e+01 | -1.02803830e+02 1.16810914e+02 1.13977947e+01 ERR 4 -9.17516039e+01 -7.44645562e+01 -6.36749998e+01 | -9.20580601e+01 -7.47007275e+01 -6.38801344e+01 ERR 5 8.21277149e+01 7.32222737e+01 2.43446052e+01 | 8.24933494e+01 7.35583823e+01 2.44245154e+01 ERR 6 1.12093961e+02 -1.15314475e+02 2.79527142e+01 | 1.12368541e+02 -1.15668569e+02 2.80578244e+01 ERR 7 -1.02470072e+02 1.16556758e+02 1.13776804e+01 | -1.02803830e+02 1.16810914e+02 1.13977947e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Se Te, PBC = TTT (Configuration in file "config-CdSeTe-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)) = 862.2530961253364 2^p V(r_1,...,r_N) = 904.4899770104596 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.23868957e-01 -1.09142975e+01 -9.28117852e+00 | -6.93327786e-01 -1.09787728e+01 -9.37336201e+00 ERR 1 -2.02175971e+01 2.39772253e+01 -2.46053554e+01 | -2.03190954e+01 2.40187600e+01 -2.46969319e+01 ERR 2 -2.10966697e+01 -3.11419284e+01 1.72968023e+01 | -2.12044932e+01 -3.12174315e+01 1.73464037e+01 ERR 3 4.20381358e+01 1.80790006e+01 1.65897316e+01 | 4.22169164e+01 1.81774443e+01 1.67238902e+01 ERR 4 -7.23868957e-01 -1.09142975e+01 -9.28117852e+00 | -6.93327786e-01 -1.09787728e+01 -9.37336201e+00 ERR 5 -2.02175971e+01 2.39772253e+01 -2.46053554e+01 | -2.03190954e+01 2.40187600e+01 -2.46969319e+01 ERR 6 -2.10966697e+01 -3.11419284e+01 1.72968023e+01 | -2.12044932e+01 -3.12174315e+01 1.73464037e+01 ERR 7 4.20381358e+01 1.80790006e+01 1.65897316e+01 | 4.22169164e+01 1.81774443e+01 1.67238902e+01 ERR 8 -7.23868957e-01 -1.09142975e+01 -9.28117852e+00 | -6.93327786e-01 -1.09787728e+01 -9.37336201e+00 ERR 9 -2.02175971e+01 2.39772253e+01 -2.46053554e+01 | -2.03190954e+01 2.40187600e+01 -2.46969319e+01 ERR 10 -2.10966697e+01 -3.11419284e+01 1.72968023e+01 | -2.12044932e+01 -3.12174315e+01 1.73464037e+01 ERR 11 4.20381358e+01 1.80790006e+01 1.65897316e+01 | 4.22169164e+01 1.81774443e+01 1.67238902e+01 ERR 12 -7.23868957e-01 -1.09142975e+01 -9.28117852e+00 | -6.93327786e-01 -1.09787728e+01 -9.37336201e+00 ERR 13 -2.02175971e+01 2.39772253e+01 -2.46053554e+01 | -2.03190954e+01 2.40187600e+01 -2.46969319e+01 ERR 14 -2.10966697e+01 -3.11419284e+01 1.72968023e+01 | -2.12044932e+01 -3.12174315e+01 1.73464037e+01 ERR 15 4.20381358e+01 1.80790006e+01 1.65897316e+01 | 4.22169164e+01 1.81774443e+01 1.67238902e+01 ERR 16 -7.23868957e-01 -1.09142975e+01 -9.28117852e+00 | -6.93327786e-01 -1.09787728e+01 -9.37336201e+00 ERR 17 -2.02175971e+01 2.39772253e+01 -2.46053554e+01 | -2.03190954e+01 2.40187600e+01 -2.46969319e+01 ERR 18 -2.10966697e+01 -3.11419284e+01 1.72968023e+01 | -2.12044932e+01 -3.12174315e+01 1.73464037e+01 ERR 19 4.20381358e+01 1.80790006e+01 1.65897316e+01 | 4.22169164e+01 1.81774443e+01 1.67238902e+01 ERR 20 -7.23868957e-01 -1.09142975e+01 -9.28117852e+00 | -6.93327786e-01 -1.09787728e+01 -9.37336201e+00 ERR 21 -2.02175971e+01 2.39772253e+01 -2.46053554e+01 | -2.03190954e+01 2.40187600e+01 -2.46969319e+01 ERR 22 -2.10966697e+01 -3.11419284e+01 1.72968023e+01 | -2.12044932e+01 -3.12174315e+01 1.73464037e+01 ERR 23 4.20381358e+01 1.80790006e+01 1.65897316e+01 | 4.22169164e+01 1.81774443e+01 1.67238902e+01 ERR 24 -7.23868957e-01 -1.09142975e+01 -9.28117852e+00 | -6.93327786e-01 -1.09787728e+01 -9.37336201e+00 ERR 25 -2.02175971e+01 2.39772253e+01 -2.46053554e+01 | -2.03190954e+01 2.40187600e+01 -2.46969319e+01 ERR 26 -2.10966697e+01 -3.11419284e+01 1.72968023e+01 | -2.12044932e+01 -3.12174315e+01 1.73464037e+01 ERR 27 4.20381358e+01 1.80790006e+01 1.65897316e+01 | 4.22169164e+01 1.81774443e+01 1.67238902e+01 ERR 28 -7.23868957e-01 -1.09142975e+01 -9.28117852e+00 | -6.93327786e-01 -1.09787728e+01 -9.37336201e+00 ERR 29 -2.02175971e+01 2.39772253e+01 -2.46053554e+01 | -2.03190954e+01 2.40187600e+01 -2.46969319e+01 ERR 30 -2.10966697e+01 -3.11419284e+01 1.72968023e+01 | -2.12044932e+01 -3.12174315e+01 1.73464037e+01 ERR 31 4.20381358e+01 1.80790006e+01 1.65897316e+01 | 4.22169164e+01 1.81774443e+01 1.67238902e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Se Te, PBC = TTF (Configuration in file "config-CdSeTe-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)) = 272.6843838494456 2^p V(r_1,...,r_N) = 285.656478706585 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 1.37085206e+01 9.98745471e+00 -3.56701511e+01 | 1.37595076e+01 1.00237002e+01 -3.59978194e+01 ERR 1 -1.08530201e+01 -2.44189079e+01 -5.45271985e+01 | -1.08897702e+01 -2.45270360e+01 -5.49173983e+01 ERR 2 -1.10806886e+01 1.74707180e+01 5.29303614e+01 | -1.12103307e+01 1.76061171e+01 5.31839200e+01 ERR 3 8.22518812e+00 -3.03926484e+00 3.72669883e+01 | 8.34059321e+00 -3.10278129e+00 3.77312978e+01 ERR 4 1.37085206e+01 9.98745471e+00 -3.56701511e+01 | 1.37595076e+01 1.00237002e+01 -3.59978194e+01 ERR 5 -1.08530201e+01 -2.44189079e+01 -5.45271985e+01 | -1.08897702e+01 -2.45270360e+01 -5.49173983e+01 ERR 6 -1.10806886e+01 1.74707180e+01 5.29303614e+01 | -1.12103307e+01 1.76061171e+01 5.31839200e+01 ERR 7 8.22518812e+00 -3.03926484e+00 3.72669883e+01 | 8.34059321e+00 -3.10278129e+00 3.77312978e+01 ERR 8 1.37085206e+01 9.98745471e+00 -3.56701511e+01 | 1.37595076e+01 1.00237002e+01 -3.59978194e+01 ERR 9 -1.08530201e+01 -2.44189079e+01 -5.45271985e+01 | -1.08897702e+01 -2.45270360e+01 -5.49173983e+01 ERR 10 -1.10806886e+01 1.74707180e+01 5.29303614e+01 | -1.12103307e+01 1.76061171e+01 5.31839200e+01 ERR 11 8.22518812e+00 -3.03926484e+00 3.72669883e+01 | 8.34059321e+00 -3.10278129e+00 3.77312978e+01 ERR 12 1.37085206e+01 9.98745471e+00 -3.56701511e+01 | 1.37595076e+01 1.00237002e+01 -3.59978194e+01 ERR 13 -1.08530201e+01 -2.44189079e+01 -5.45271985e+01 | -1.08897702e+01 -2.45270360e+01 -5.49173983e+01 ERR 14 -1.10806886e+01 1.74707180e+01 5.29303614e+01 | -1.12103307e+01 1.76061171e+01 5.31839200e+01 ERR 15 8.22518812e+00 -3.03926484e+00 3.72669883e+01 | 8.34059321e+00 -3.10278129e+00 3.77312978e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Se Te, PBC = TFT (Configuration in file "config-CdSeTe-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)) = 221.52538748704245 2^p V(r_1,...,r_N) = 233.79011198769948 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.67336344e+00 -3.37336905e+01 9.91595124e+00 | -7.79801301e+00 -3.43783189e+01 9.99224019e+00 ERR 1 1.31356939e+01 3.33811718e+01 -1.28352988e+01 | 1.32944445e+01 3.40015541e+01 -1.29222647e+01 ERR 2 1.14172740e+01 -3.94044148e+01 -4.76314479e+00 | 1.14868394e+01 -3.95866039e+01 -4.82062125e+00 ERR 3 -1.68796045e+01 3.97569335e+01 7.68249232e+00 | -1.69832708e+01 3.99633686e+01 7.75064579e+00 ERR 4 -7.67336344e+00 -3.37336905e+01 9.91595124e+00 | -7.79801301e+00 -3.43783189e+01 9.99224019e+00 ERR 5 1.31356939e+01 3.33811718e+01 -1.28352988e+01 | 1.32944445e+01 3.40015541e+01 -1.29222647e+01 ERR 6 1.14172740e+01 -3.94044148e+01 -4.76314479e+00 | 1.14868394e+01 -3.95866039e+01 -4.82062125e+00 ERR 7 -1.68796045e+01 3.97569335e+01 7.68249232e+00 | -1.69832708e+01 3.99633686e+01 7.75064579e+00 ERR 8 -7.67336344e+00 -3.37336905e+01 9.91595124e+00 | -7.79801301e+00 -3.43783189e+01 9.99224019e+00 ERR 9 1.31356939e+01 3.33811718e+01 -1.28352988e+01 | 1.32944445e+01 3.40015541e+01 -1.29222647e+01 ERR 10 1.14172740e+01 -3.94044148e+01 -4.76314479e+00 | 1.14868394e+01 -3.95866039e+01 -4.82062125e+00 ERR 11 -1.68796045e+01 3.97569335e+01 7.68249232e+00 | -1.69832708e+01 3.99633686e+01 7.75064579e+00 ERR 12 -7.67336344e+00 -3.37336905e+01 9.91595124e+00 | -7.79801301e+00 -3.43783189e+01 9.99224019e+00 ERR 13 1.31356939e+01 3.33811718e+01 -1.28352988e+01 | 1.32944445e+01 3.40015541e+01 -1.29222647e+01 ERR 14 1.14172740e+01 -3.94044148e+01 -4.76314479e+00 | 1.14868394e+01 -3.95866039e+01 -4.82062125e+00 ERR 15 -1.68796045e+01 3.97569335e+01 7.68249232e+00 | -1.69832708e+01 3.99633686e+01 7.75064579e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Se Te, PBC = TFF (Configuration in file "config-CdSeTe-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)) = 101.83370611063128 2^p V(r_1,...,r_N) = 104.78223275212956 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 -4.57498936e+00 -3.18409486e+01 -3.06754916e+01 | -4.66440477e+00 -3.21738534e+01 -3.10533619e+01 ERR 1 4.60010596e+00 3.21155187e+01 -3.53418609e+01 | 4.63279139e+00 3.24031270e+01 -3.54411223e+01 ERR 2 -9.26535825e+00 -4.22559496e+01 3.11964572e+01 | -9.25347800e+00 -4.23644428e+01 3.15871753e+01 ERR 3 9.24024165e+00 4.19813795e+01 3.48208953e+01 | 9.28509137e+00 4.21351692e+01 3.49073089e+01 ERR 4 -4.57498936e+00 -3.18409486e+01 -3.06754916e+01 | -4.66440477e+00 -3.21738534e+01 -3.10533619e+01 ERR 5 4.60010596e+00 3.21155187e+01 -3.53418609e+01 | 4.63279139e+00 3.24031270e+01 -3.54411223e+01 ERR 6 -9.26535825e+00 -4.22559496e+01 3.11964572e+01 | -9.25347800e+00 -4.23644428e+01 3.15871753e+01 ERR 7 9.24024165e+00 4.19813795e+01 3.48208953e+01 | 9.28509137e+00 4.21351692e+01 3.49073089e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Se Te, PBC = FTT (Configuration in file "config-CdSeTe-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)) = 257.7215884474342 2^p V(r_1,...,r_N) = 270.17717888105335 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 -3.70908405e+01 -2.38460784e+01 3.39751613e+00 | -3.72369450e+01 -2.39697904e+01 3.54335764e+00 ERR 1 3.57601819e+01 3.54997230e+01 -2.64205106e+01 | 3.59307481e+01 3.56648274e+01 -2.66267188e+01 ERR 2 3.82244576e+01 -2.78313843e+01 2.82693744e+01 | 3.88248252e+01 -2.80602429e+01 2.83800823e+01 ERR 3 -3.68937990e+01 1.61777397e+01 -5.24637995e+00 | -3.75186283e+01 1.63652059e+01 -5.29672116e+00 ERR 4 -3.70908405e+01 -2.38460784e+01 3.39751613e+00 | -3.72369450e+01 -2.39697904e+01 3.54335764e+00 ERR 5 3.57601819e+01 3.54997230e+01 -2.64205106e+01 | 3.59307481e+01 3.56648274e+01 -2.66267188e+01 ERR 6 3.82244576e+01 -2.78313843e+01 2.82693744e+01 | 3.88248252e+01 -2.80602429e+01 2.83800823e+01 ERR 7 -3.68937990e+01 1.61777397e+01 -5.24637995e+00 | -3.75186283e+01 1.63652059e+01 -5.29672116e+00 ERR 8 -3.70908405e+01 -2.38460784e+01 3.39751613e+00 | -3.72369450e+01 -2.39697904e+01 3.54335764e+00 ERR 9 3.57601819e+01 3.54997230e+01 -2.64205106e+01 | 3.59307481e+01 3.56648274e+01 -2.66267188e+01 ERR 10 3.82244576e+01 -2.78313843e+01 2.82693744e+01 | 3.88248252e+01 -2.80602429e+01 2.83800823e+01 ERR 11 -3.68937990e+01 1.61777397e+01 -5.24637995e+00 | -3.75186283e+01 1.63652059e+01 -5.29672116e+00 ERR 12 -3.70908405e+01 -2.38460784e+01 3.39751613e+00 | -3.72369450e+01 -2.39697904e+01 3.54335764e+00 ERR 13 3.57601819e+01 3.54997230e+01 -2.64205106e+01 | 3.59307481e+01 3.56648274e+01 -2.66267188e+01 ERR 14 3.82244576e+01 -2.78313843e+01 2.82693744e+01 | 3.88248252e+01 -2.80602429e+01 2.83800823e+01 ERR 15 -3.68937990e+01 1.61777397e+01 -5.24637995e+00 | -3.75186283e+01 1.63652059e+01 -5.29672116e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Se Te, PBC = FTF (Configuration in file "config-CdSeTe-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)) = 75.15611581664407 2^p V(r_1,...,r_N) = 77.78667264948248 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 -3.41580226e+01 2.13013897e+01 -2.46930814e+01 | -3.44885544e+01 2.14107372e+01 -2.50865841e+01 ERR 1 3.96772922e+01 -1.35210416e+01 -3.09872869e+01 | 3.97545477e+01 -1.35665351e+01 -3.11999003e+01 ERR 2 2.23725039e+01 -1.10217846e+00 2.29852019e+01 | 2.28956930e+01 -1.12153047e+00 2.34712685e+01 ERR 3 -2.78917735e+01 -6.67816966e+00 3.26951664e+01 | -2.81616863e+01 -6.72267166e+00 3.28152160e+01 ERR 4 -3.41580226e+01 2.13013897e+01 -2.46930814e+01 | -3.44885544e+01 2.14107372e+01 -2.50865841e+01 ERR 5 3.96772922e+01 -1.35210416e+01 -3.09872869e+01 | 3.97545477e+01 -1.35665351e+01 -3.11999003e+01 ERR 6 2.23725039e+01 -1.10217846e+00 2.29852019e+01 | 2.28956930e+01 -1.12153047e+00 2.34712685e+01 ERR 7 -2.78917735e+01 -6.67816966e+00 3.26951664e+01 | -2.81616863e+01 -6.72267166e+00 3.28152160e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Se Te, PBC = FFT (Configuration in file "config-CdSeTe-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)) = 78.70521654044053 2^p V(r_1,...,r_N) = 81.46718803130332 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 -2.55979466e+01 -3.30347845e+01 6.64761154e+00 | -2.60751497e+01 -3.33854631e+01 6.72626743e+00 ERR 1 3.01626677e+01 3.02731728e+01 -1.96324296e+00 | 3.02625298e+01 3.04935605e+01 -2.01561013e+00 ERR 2 2.41521006e+01 -3.04006620e+01 3.46907733e+00 | 2.46348824e+01 -3.06124528e+01 3.44460334e+00 ERR 3 -2.87168216e+01 3.31622738e+01 -8.15344591e+00 | -2.88222625e+01 3.35043555e+01 -8.15526064e+00 ERR 4 -2.55979466e+01 -3.30347845e+01 6.64761154e+00 | -2.60751497e+01 -3.33854631e+01 6.72626743e+00 ERR 5 3.01626677e+01 3.02731728e+01 -1.96324296e+00 | 3.02625298e+01 3.04935605e+01 -2.01561013e+00 ERR 6 2.41521006e+01 -3.04006620e+01 3.46907733e+00 | 2.46348824e+01 -3.06124528e+01 3.44460334e+00 ERR 7 -2.87168216e+01 3.31622738e+01 -8.15344591e+00 | -2.88222625e+01 3.35043555e+01 -8.15526064e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than 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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to This is an error in the implementation of the model.