Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 19:00:37) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 Supported species : Au Cd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 568.6964025471655 2^p V(r_1,...,r_N) = 721.5204944070658 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 6.15278562e+01 -4.05015830e+01 2.05162453e+01 | 6.21308854e+01 -3.99194818e+01 2.11156298e+01 ERR 1 -4.69609112e+01 2.13427241e+01 4.15350494e+01 | -9.67040169e+01 4.00417529e+01 1.33806512e+01 ERR 2 -9.73273789e+00 3.27597305e+01 -1.90391880e+01 | -1.72723461e+01 1.24186364e+01 -4.22969642e+01 ERR 3 6.30188936e+01 3.08501330e+00 1.21738091e+01 | 5.18454776e+01 -1.25409075e+01 7.80068328e+00 ERR 4 2.81924609e+01 -9.19771468e+00 1.99137698e+01 | 6.21308854e+01 -3.99194818e+01 2.11156298e+01 ERR 5 -9.77662188e+01 4.30249574e+01 1.54140531e+01 | -9.67040169e+01 4.00417529e+01 1.33806512e+01 ERR 6 -2.37984785e+01 2.69783405e+01 -2.13807433e+01 | -1.72723461e+01 1.24186364e+01 -4.22969642e+01 ERR 7 2.31190889e+01 2.24465142e+00 1.02255403e+01 | 5.18454776e+01 -1.25409075e+01 7.80068328e+00 ERR 8 6.19741868e+01 -4.99568856e+01 2.77903814e+01 | 6.21308854e+01 -3.99194818e+01 2.11156298e+01 ERR 9 -4.99201346e+01 1.18127253e+01 3.85513029e+01 | -9.67040169e+01 4.00417529e+01 1.33806512e+01 ERR 10 -5.60905459e+00 3.19692830e+00 -1.71356349e+01 | -1.72723461e+01 1.24186364e+01 -4.22969642e+01 ERR 11 5.32262609e+01 -1.64810140e+01 1.43959483e+01 | 5.18454776e+01 -1.25409075e+01 7.80068328e+00 ERR 12 2.41590755e+01 -2.57658060e+01 2.64725165e+01 | 6.21308854e+01 -3.99194818e+01 2.11156298e+01 ERR 13 -9.61956575e+01 4.05119545e+01 1.28994728e+01 | -9.67040169e+01 4.00417529e+01 1.33806512e+01 ERR 14 -2.91170762e+01 5.78795391e+00 -1.69423203e+01 | -1.72723461e+01 1.24186364e+01 -4.22969642e+01 ERR 15 2.27595738e+01 -2.55455216e+01 1.01814873e+01 | 5.18454776e+01 -1.25409075e+01 7.80068328e+00 ERR 16 7.20803093e+01 -3.84193540e+01 5.62837541e+00 | 6.21308854e+01 -3.99194818e+01 2.11156298e+01 ERR 17 -4.42498856e+01 2.21781830e+01 4.60828826e+00 | -9.67040169e+01 4.00417529e+01 1.33806512e+01 ERR 18 -1.04875646e+01 1.64020216e+01 -4.61384216e+01 | -1.72723461e+01 1.24186364e+01 -4.22969642e+01 ERR 19 6.10512253e+01 4.85056859e+00 3.29060160e+00 | 5.18454776e+01 -1.25409075e+01 7.80068328e+00 ERR 20 3.09972827e+01 -8.67478591e+00 -1.57622006e+00 | 6.21308854e+01 -3.99194818e+01 2.11156298e+01 ERR 21 -1.06310409e+02 4.17341137e+01 -5.15026194e+00 | -9.67040169e+01 4.00417529e+01 1.33806512e+01 ERR 22 -1.67894099e+01 1.19186517e+01 -4.17821091e+01 | -1.72723461e+01 1.24186364e+01 -4.22969642e+01 ERR 23 3.24312774e+01 6.45026641e+00 -1.50934066e+01 | 5.18454776e+01 -1.25409075e+01 7.80068328e+00 ERR 24 7.23040596e+01 -5.05258191e+01 9.98529409e+00 | 6.21308854e+01 -3.99194818e+01 2.11156298e+01 ERR 25 -4.38208518e+01 1.45368404e+00 1.04691285e+01 | -9.67040169e+01 4.00417529e+01 1.33806512e+01 ERR 26 -9.52861298e+00 -1.98869359e+00 -5.29530991e+01 | -1.72723461e+01 1.24186364e+01 -4.22969642e+01 ERR 27 5.12985526e+01 -1.19894060e+01 8.32605660e+00 | 5.18454776e+01 -1.25409075e+01 7.80068328e+00 ERR 28 2.69212541e+01 -2.76825173e+01 2.27811922e+00 | 6.21308854e+01 -3.99194818e+01 2.11156298e+01 ERR 29 -1.01559626e+02 2.77214169e+01 1.42022835e+00 | -9.67040169e+01 4.00417529e+01 1.33806512e+01 ERR 30 -2.55294314e+01 2.14513836e+00 -4.63040573e+01 | -1.72723461e+01 1.24186364e+01 -4.22969642e+01 ERR 31 3.23147025e+01 -1.88699228e+01 -1.25802060e+01 | 5.18454776e+01 -1.25409075e+01 7.80068328e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 233.3739214357259 2^p V(r_1,...,r_N) = 291.35140706642505 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 1.63771452e+01 3.68291126e+01 -5.16107056e+01 | 1.67090813e+01 3.71783646e+01 -5.14573809e+01 ERR 1 -1.68024775e+01 -4.56909539e-01 -4.53681788e+01 | -4.33533127e+01 -1.69916264e+01 -7.44938108e+01 ERR 2 -2.29271806e+01 -7.28612789e+00 3.83716599e+01 | -4.99984350e+01 -2.80203203e+01 4.69581162e+01 ERR 3 8.18109190e+01 2.45653248e+01 6.50402439e+01 | 7.66426664e+01 7.83358209e+00 7.89930756e+01 ERR 4 6.27236598e+00 4.30086128e+01 -4.60966990e+01 | 1.67090813e+01 3.71783646e+01 -5.14573809e+01 ERR 5 -5.26316452e+01 -4.11910025e+00 -7.11184891e+01 | -4.33533127e+01 -1.69916264e+01 -7.44938108e+01 ERR 6 -4.96169232e+01 -2.83883426e+01 4.71642165e+01 | -4.99984350e+01 -2.80203203e+01 4.69581162e+01 ERR 7 3.23904587e+01 9.50541678e+00 4.36845302e+01 | 7.66426664e+01 7.83358209e+00 7.89930756e+01 ERR 8 2.19765990e+01 1.30139393e+01 -3.75601812e+01 | 1.67090813e+01 3.71783646e+01 -5.14573809e+01 ERR 9 -1.58809726e+01 -2.08273553e+01 -4.90728637e+01 | -4.33533127e+01 -1.69916264e+01 -7.44938108e+01 ERR 10 -1.88289752e+01 -2.03518789e+01 3.38838306e+01 | -4.99984350e+01 -2.80203203e+01 4.69581162e+01 ERR 11 7.63190925e+01 8.15870809e+00 7.91156556e+01 | 7.66426664e+01 7.83358209e+00 7.89930756e+01 ERR 12 3.18845996e+00 1.12498439e+01 -3.22296383e+01 | 1.67090813e+01 3.71783646e+01 -5.14573809e+01 ERR 13 -4.29892249e+01 -1.66337418e+01 -7.46662165e+01 | -4.33533127e+01 -1.69916264e+01 -7.44938108e+01 ERR 14 -5.11338995e+01 -3.34851803e+01 4.35975278e+01 | -4.99984350e+01 -2.80203203e+01 4.69581162e+01 ERR 15 3.24762584e+01 -1.47823218e+01 5.68653076e+01 | 7.66426664e+01 7.83358209e+00 7.89930756e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 300.67819265317155 2^p V(r_1,...,r_N) = 372.7939311393689 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 5.48574200e+01 -6.78273025e+01 -2.64619064e+01 | 5.52035609e+01 -6.76732228e+01 -2.60769596e+01 ERR 1 -4.25477075e+01 4.85780444e+01 -1.37392507e+00 | -7.84115676e+01 7.04902381e+01 -3.14427979e+01 ERR 2 -3.30382263e+01 -4.94577062e+01 1.66539056e+01 | -7.96728550e+01 -8.61034463e+01 1.83184459e+01 ERR 3 1.04770986e+02 7.75699668e+01 4.92106526e+01 | 1.02880862e+02 8.32864310e+01 3.92013116e+01 ERR 4 2.63464891e+01 -5.30986366e+01 -1.34650316e+01 | 5.52035609e+01 -6.76732228e+01 -2.60769596e+01 ERR 5 -7.80848175e+01 7.06563761e+01 -3.17692887e+01 | -7.84115676e+01 7.04902381e+01 -3.14427979e+01 ERR 6 -8.15042554e+01 -8.17488109e+01 2.58802279e+01 | -7.96728550e+01 -8.61034463e+01 1.83184459e+01 ERR 7 4.48323364e+01 5.55045156e+01 3.40376106e+01 | 1.02880862e+02 8.32864310e+01 3.92013116e+01 ERR 8 5.62419959e+01 -6.19567387e+01 -3.80800296e+01 | 5.52035609e+01 -6.76732228e+01 -2.60769596e+01 ERR 9 -3.53806350e+01 4.14872241e+01 -2.05495679e+01 | -7.84115676e+01 7.04902381e+01 -3.14427979e+01 ERR 10 -3.49721802e+01 -5.42704204e+01 4.38639215e+00 | -7.96728550e+01 -8.61034463e+01 1.83184459e+01 ERR 11 1.02521067e+02 8.34264906e+01 3.95596872e+01 | 1.02880862e+02 8.32864310e+01 3.92013116e+01 ERR 12 2.35959088e+01 -4.74837347e+01 -3.01847440e+01 | 5.52035609e+01 -6.76732228e+01 -2.60769596e+01 ERR 13 -7.94962194e+01 6.61049388e+01 -3.69970145e+01 | -7.84115676e+01 7.04902381e+01 -3.14427979e+01 ERR 14 -7.93035256e+01 -8.62746639e+01 1.86917161e+01 | -7.96728550e+01 -8.61034463e+01 1.83184459e+01 ERR 15 5.11613635e+01 5.87904573e+01 1.04613156e+01 | 1.02880862e+02 8.32864310e+01 3.92013116e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 101.48481425283582 2^p V(r_1,...,r_N) = 109.14540441951965 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 1.05285007e+01 -5.10434895e+01 -4.83503741e+01 | 1.07159405e+01 -5.09743317e+01 -4.82793175e+01 ERR 1 6.87354594e+00 2.81649376e+01 -3.19757050e+01 | -1.06704792e+01 3.93951742e+01 -3.87774592e+01 ERR 2 3.12654988e+01 -4.75326348e+01 3.30194561e+01 | 1.75773598e+01 -5.09755716e+01 4.04915669e+01 ERR 3 -1.78167902e+01 6.26158650e+01 4.66190560e+01 | -1.76228211e+01 6.25547290e+01 4.65652098e+01 ERR 4 -4.63411408e+00 -4.11991922e+01 -4.17651339e+01 | 1.07159405e+01 -5.09743317e+01 -4.82793175e+01 ERR 5 -1.04881769e+01 3.94733208e+01 -3.88558359e+01 | -1.06704792e+01 3.93951742e+01 -3.87774592e+01 ERR 6 1.78125052e+01 -5.10755067e+01 4.05910112e+01 | 1.75773598e+01 -5.09755716e+01 4.04915669e+01 ERR 7 -3.35409695e+01 6.05966998e+01 4.07175255e+01 | -1.76228211e+01 6.25547290e+01 4.65652098e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 294.45499425914267 2^p V(r_1,...,r_N) = 346.2125750781558 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 -4.98559412e+01 2.50555792e+01 -1.11519121e+01 | -4.97060492e+01 2.54409733e+01 -1.07674223e+01 ERR 1 2.96380078e+01 -6.57401472e+01 7.50477414e+01 | 3.99692283e+01 -8.56632768e+01 6.51222046e+01 ERR 2 6.21823315e+01 8.81966330e+01 -6.26625624e+01 | 7.00852083e+01 8.14514791e+01 -7.30078780e+01 ERR 3 -3.91472476e+01 1.93501262e+00 2.61756527e+01 | -6.03483875e+01 -2.12291756e+01 1.86530957e+01 ERR 4 -3.97101803e+01 -5.70136427e+00 -4.54456914e+00 | -4.97060492e+01 2.54409733e+01 -1.07674223e+01 ERR 5 4.01129252e+01 -8.53237025e+01 6.47812634e+01 | 3.99692283e+01 -8.56632768e+01 6.51222046e+01 ERR 6 3.86474040e+01 3.85301096e+01 -3.27329617e+01 | 7.00852083e+01 8.14514791e+01 -7.30078780e+01 ERR 7 -5.23511729e+01 -2.23050186e+01 3.14694158e+01 | -6.03483875e+01 -2.12291756e+01 1.86530957e+01 ERR 8 -4.28135590e+01 2.46889009e+01 -2.10924162e+01 | -4.97060492e+01 2.54409733e+01 -1.07674223e+01 ERR 9 3.34025747e+01 -3.34171429e+01 2.25273354e+01 | 3.99692283e+01 -8.56632768e+01 6.51222046e+01 ERR 10 7.01976878e+01 8.12085909e+01 -7.27697856e+01 | 7.00852083e+01 8.14514791e+01 -7.30078780e+01 ERR 11 -4.74856795e+01 2.31962692e+00 1.23617179e+01 | -6.03483875e+01 -2.12291756e+01 1.86530957e+01 ERR 12 -3.27886540e+01 -7.23971794e+00 -1.58771951e+01 | -4.97060492e+01 2.54409733e+01 -1.07674223e+01 ERR 13 3.29812277e+01 -9.04862584e+01 5.23271804e+01 | 3.99692283e+01 -8.56632768e+01 6.51222046e+01 ERR 14 5.75281006e+01 6.90932510e+01 -8.29203351e+01 | 7.00852083e+01 8.14514791e+01 -7.30078780e+01 ERR 15 -6.05378249e+01 -2.08143523e+01 1.90614301e+01 | -6.03483875e+01 -2.12291756e+01 1.86530957e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 117.98418915715152 2^p V(r_1,...,r_N) = 135.38539185757702 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 -5.94339117e+01 1.21056713e+01 -5.45918015e+01 | -5.93609931e+01 1.22856839e+01 -5.45287747e+01 ERR 1 3.52420710e+01 2.95999767e+00 -3.93415713e+01 | 4.22399820e+01 -2.25475254e+01 -5.41877445e+01 ERR 2 7.49765147e+01 5.24493338e+01 5.99826877e+01 | 7.49070003e+01 5.26488556e+01 5.99169892e+01 ERR 3 -3.77652277e+01 -1.13943134e+01 3.60260861e+01 | -5.77859893e+01 -4.23870140e+01 4.87995301e+01 ERR 4 -5.39470191e+01 -2.82739238e+00 -4.67271900e+01 | -5.93609931e+01 1.22856839e+01 -5.45287747e+01 ERR 5 4.23322495e+01 -2.23335180e+01 -5.42769164e+01 | 4.22399820e+01 -2.25475254e+01 -5.41877445e+01 ERR 6 5.64524347e+01 1.12430345e+01 5.00449744e+01 | 7.49070003e+01 5.26488556e+01 5.99169892e+01 ERR 7 -5.78571113e+01 -4.22028136e+01 4.88837311e+01 | -5.77859893e+01 -4.23870140e+01 4.87995301e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 169.61821320595797 2^p V(r_1,...,r_N) = 193.06645152654602 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 -9.40668832e+01 -6.49102998e+01 9.44610371e+01 | -9.40168995e+01 -6.48414435e+01 9.46307793e+01 ERR 1 5.73020816e+01 5.26815034e+01 -1.67106906e+01 | 5.72382276e+01 5.26301324e+01 -1.65433388e+01 ERR 2 7.91211504e+01 -5.76340243e+01 -1.37427645e+01 | 1.15799529e+02 -5.47475069e+01 -7.59244746e+01 ERR 3 -7.59787320e+01 5.84496947e+01 1.02981646e+01 | -7.90208576e+01 6.69588180e+01 -2.16296587e+00 ERR 4 -5.70093016e+01 -4.67870461e+01 3.22889445e+01 | -9.40168995e+01 -6.48414435e+01 9.46307793e+01 ERR 5 5.38564799e+01 4.60180373e+01 -2.88820415e+01 | 5.72382276e+01 5.26301324e+01 -1.65433388e+01 ERR 6 1.15856790e+02 -5.48179611e+01 -7.57056333e+01 | 1.15799529e+02 -5.47475069e+01 -7.59244746e+01 ERR 7 -7.90815851e+01 6.70000960e+01 -2.00701631e+00 | -7.90208576e+01 6.69588180e+01 -2.16296587e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ 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)) = 191.2499613472407 2^p V(r_1,...,r_N) = 239.56867191144894 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 -3.34323330e+00 3.93147561e+00 9.79723141e+00 | -3.20884325e+00 4.08002500e+00 9.95461979e+00 ERR 1 -3.02418002e+00 -7.41142684e+00 1.25639733e+01 | -4.93366017e+00 -1.63098208e+01 3.99883645e+00 ERR 2 -2.29970247e+00 1.52057085e+01 -1.19266379e-01 | -6.56543941e+00 8.71291494e+00 -5.20611527e+00 ERR 3 1.89992414e+01 3.44755289e+00 -2.63487461e+00 | 1.47079428e+01 3.51688082e+00 -8.74734097e+00 ERR 4 -6.12682519e+00 5.01993370e+00 1.11702173e+01 | -3.20884325e+00 4.08002500e+00 9.95461979e+00 ERR 5 -9.51339029e+00 -7.36253039e+00 9.14154229e+00 | -4.93366017e+00 -1.63098208e+01 3.99883645e+00 ERR 6 -9.72128559e+00 1.01796222e+01 -2.43521216e-01 | -6.56543941e+00 8.71291494e+00 -5.20611527e+00 ERR 7 5.39226975e+00 3.86265620e+00 -2.11103706e+00 | 1.47079428e+01 3.51688082e+00 -8.74734097e+00 ERR 8 9.54260344e-01 -1.57744151e+00 1.06773708e+01 | -3.20884325e+00 4.08002500e+00 9.95461979e+00 ERR 9 -7.69041026e-01 -1.83015069e+01 7.33359452e+00 | -4.93366017e+00 -1.63098208e+01 3.99883645e+00 ERR 10 -6.14830393e-01 2.71946841e+00 -2.20948116e-01 | -6.56543941e+00 8.71291494e+00 -5.20611527e+00 ERR 11 1.72084870e+01 -3.80015028e-02 -2.76373036e+00 | 1.47079428e+01 3.51688082e+00 -8.74734097e+00 ERR 12 -4.31558935e+00 -2.57074598e+00 1.20248762e+01 | -3.20884325e+00 4.08002500e+00 9.95461979e+00 ERR 13 -4.80375279e+00 -1.61742578e+01 3.87270449e+00 | -4.93366017e+00 -1.63098208e+01 3.99883645e+00 ERR 14 -1.05217107e+01 7.54137150e-01 -4.36495308e-01 | -6.56543941e+00 8.71291494e+00 -5.20611527e+00 ERR 15 6.13706448e+00 -2.68702620e+00 -2.06637733e+00 | 1.47079428e+01 3.51688082e+00 -8.74734097e+00 ERR 16 -1.21727844e+00 7.51524585e+00 1.26460519e+00 | -3.20884325e+00 4.08002500e+00 9.95461979e+00 ERR 17 -8.99929290e-01 -6.12196349e+00 1.11386685e+00 | -4.93366017e+00 -1.63098208e+01 3.99883645e+00 ERR 18 -4.44996081e-01 1.34657000e+01 -6.21481848e+00 | -6.56543941e+00 8.71291494e+00 -5.20611527e+00 ERR 19 1.60661922e+01 5.81891052e+00 -9.55836162e+00 | 1.47079428e+01 3.51688082e+00 -8.74734097e+00 ERR 20 -5.45991326e+00 8.40600839e+00 1.35662949e+00 | -3.20884325e+00 4.08002500e+00 9.95461979e+00 ERR 21 -1.11304156e+01 -4.85589265e+00 1.99142389e+00 | -4.93366017e+00 -1.63098208e+01 3.99883645e+00 ERR 22 -6.41716381e+00 8.56488284e+00 -5.06069079e+00 | -6.56543941e+00 8.71291494e+00 -5.20611527e+00 ERR 23 6.22861668e+00 5.08248288e+00 -1.33136495e+01 | 1.47079428e+01 3.51688082e+00 -8.74734097e+00 ERR 24 2.74247508e+00 7.11873078e-01 1.08734194e+00 | -3.20884325e+00 4.08002500e+00 9.95461979e+00 ERR 25 1.57836539e+00 -2.09852015e+01 8.31842082e-01 | -4.93366017e+00 -1.63098208e+01 3.99883645e+00 ERR 26 1.08874122e+00 4.92226640e+00 -1.12734126e+01 | -6.56543941e+00 8.71291494e+00 -5.20611527e+00 ERR 27 1.45596496e+01 3.65138033e+00 -8.60297269e+00 | 1.47079428e+01 3.51688082e+00 -8.74734097e+00 ERR 28 -3.93006060e+00 -4.19037747e-01 1.22023776e+00 | -3.20884325e+00 4.08002500e+00 9.95461979e+00 ERR 29 -6.27334582e+00 -1.76927776e+01 1.74360397e+00 | -4.93366017e+00 -1.63098208e+01 3.99883645e+00 ERR 30 -7.45468680e+00 3.15170976e+00 -1.02939775e+01 | -6.56543941e+00 8.71291494e+00 -5.20611527e+00 ERR 31 7.32596757e+00 -2.13204552e-01 -1.22769280e+01 | 1.47079428e+01 3.51688082e+00 -8.74734097e+00 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)) = 98.47384203385114 2^p V(r_1,...,r_N) = 120.65201434395584 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 6.16281005e+00 1.26606613e+01 -2.32191857e+01 | 6.24202130e+00 1.27350088e+01 -2.31667775e+01 ERR 1 1.72121799e+00 -4.05402177e+00 -1.52047155e+01 | -4.82632535e+00 -1.21233925e+01 -2.43349972e+01 ERR 2 -6.53365282e+00 2.32907394e+01 2.20006561e+01 | -1.16747280e+01 2.10954073e+01 2.62767746e+01 ERR 3 1.43250261e+01 -1.25989540e+01 1.67459482e+01 | 1.02590321e+01 -2.17070236e+01 2.12250000e+01 ERR 4 -8.51530334e-03 1.39275705e+01 -1.90817525e+01 | 6.24202130e+00 1.27350088e+01 -2.31667775e+01 ERR 5 -6.72667309e+00 -4.22575289e+00 -1.84731491e+01 | -4.82632535e+00 -1.21233925e+01 -2.43349972e+01 ERR 6 -1.16191923e+01 2.10397148e+01 2.63235615e+01 | -1.16747280e+01 2.10954073e+01 2.62767746e+01 ERR 7 1.94607512e+00 -8.08700811e+00 1.47475723e+01 | 1.02590321e+01 -2.17070236e+01 2.12250000e+01 ERR 8 9.07740229e+00 3.79459311e+00 -1.82202785e+01 | 6.24202130e+00 1.27350088e+01 -2.31667775e+01 ERR 9 1.47189225e+00 -1.40111619e+01 -2.11590860e+01 | -4.82632535e+00 -1.21233925e+01 -2.43349972e+01 ERR 10 -4.32647117e+00 9.19541673e+00 1.45867895e+01 | -1.16747280e+01 2.10954073e+01 2.62767746e+01 ERR 11 1.01854822e+01 -2.16333722e+01 2.12763427e+01 | 1.02590321e+01 -2.17070236e+01 2.12250000e+01 ERR 12 6.84717437e-01 2.91330167e+00 -1.41260746e+01 | 6.24202130e+00 1.27350088e+01 -2.31667775e+01 ERR 13 -4.74752618e+00 -1.20468909e+01 -2.43894515e+01 | -4.82632535e+00 -1.21233925e+01 -2.43349972e+01 ERR 14 -1.66879219e+01 1.30250593e+01 1.99497432e+01 | -1.16747280e+01 2.10954073e+01 2.62767746e+01 ERR 15 5.07532929e+00 -2.31898949e+01 1.82430798e+01 | 1.02590321e+01 -2.17070236e+01 2.12250000e+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)) = 155.2706799176616 2^p V(r_1,...,r_N) = 185.82849214445142 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 1.37541307e+01 -2.77655701e+01 -2.37277531e+01 | 1.36840283e+01 -2.77903790e+01 -2.37424877e+01 ERR 1 -3.57893778e+00 2.10697346e+01 9.29194936e+00 | -8.13163139e+00 2.30518287e+01 5.70929135e+00 ERR 2 -1.68727900e+01 -2.73748551e+01 7.95596423e+00 | -4.53782551e+01 -5.03249331e+01 6.72595845e+00 ERR 3 4.20121453e+01 5.43692232e+01 1.50607707e+01 | 3.98258582e+01 5.50634834e+01 1.13072379e+01 ERR 4 4.17915728e+00 -2.63681450e+01 -1.91882946e+01 | 1.36840283e+01 -2.77903790e+01 -2.37424877e+01 ERR 5 -8.06723766e+00 2.31043844e+01 5.63555532e+00 | -8.13163139e+00 2.30518287e+01 5.70929135e+00 ERR 6 -4.65863256e+01 -4.64285662e+01 1.20318825e+01 | -4.53782551e+01 -5.03249331e+01 6.72595845e+00 ERR 7 1.40293002e+01 3.67444647e+01 1.54773586e+01 | 3.98258582e+01 5.50634834e+01 1.13072379e+01 ERR 8 1.38502318e+01 -2.67046346e+01 -2.66645059e+01 | 1.36840283e+01 -2.77903790e+01 -2.37424877e+01 ERR 9 -1.06204090e+00 1.58583807e+01 -7.43774170e-01 | -8.13163139e+00 2.30518287e+01 5.70929135e+00 ERR 10 -1.60862344e+01 -3.13101481e+01 2.06088095e+00 | -4.53782551e+01 -5.03249331e+01 6.72595845e+00 ERR 11 3.97431493e+01 5.51042642e+01 1.13908973e+01 | 3.98258582e+01 5.50634834e+01 1.13072379e+01 ERR 12 3.73814200e+00 -2.53031600e+01 -2.28310622e+01 | 1.36840283e+01 -2.77903790e+01 -2.37424877e+01 ERR 13 -9.16373527e+00 1.87818897e+01 -4.41965859e-01 | -8.13163139e+00 2.30518287e+01 5.70929135e+00 ERR 14 -4.52901785e+01 -5.03673905e+01 6.81341836e+00 | -4.53782551e+01 -5.03249331e+01 6.72595845e+00 ERR 15 1.54012236e+01 3.65901282e+01 7.87867848e+00 | 3.98258582e+01 5.50634834e+01 1.13072379e+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)) = 23.930103083596258 2^p V(r_1,...,r_N) = 28.4897024801892 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 1.22336769e+01 -1.14304569e+01 -1.68129771e+01 | 1.22363095e+01 -1.14043152e+01 -1.67937542e+01 ERR 1 6.58995022e-01 5.91035714e+00 -9.54231889e+00 | -5.79459341e+00 9.22083178e+00 -1.26522091e+01 ERR 2 -3.90598233e+00 -4.95835242e+00 9.07574865e+00 | -1.05884224e+01 -7.25413319e+00 1.57448926e+01 ERR 3 4.14496220e+00 9.46194923e+00 1.37203503e+01 | 4.14670633e+00 9.43761666e+00 1.37010706e+01 ERR 4 4.26522080e+00 -8.75024528e+00 -1.06684655e+01 | 1.22363095e+01 -1.14043152e+01 -1.67937542e+01 ERR 5 -5.78355082e+00 9.25180024e+00 -1.26829215e+01 | -5.79459341e+00 9.22083178e+00 -1.26522091e+01 ERR 6 -1.05903668e+01 -7.28196554e+00 1.57693607e+01 | -1.05884224e+01 -7.25413319e+00 1.57448926e+01 ERR 7 -1.02295504e+00 7.79691350e+00 1.11412234e+01 | 4.14670633e+00 9.43761666e+00 1.37010706e+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)) = 126.47697028530979 2^p V(r_1,...,r_N) = 158.0253814418139 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 -2.21711626e+01 3.39617972e+00 6.12651273e+00 | -2.21437079e+01 3.40457973e+00 6.18371571e+00 ERR 1 2.48882131e+01 -1.18123020e+01 1.02766048e+01 | 3.01838721e+01 -2.53899355e+01 -3.07201630e+00 ERR 2 2.36101771e+01 3.63087829e+01 1.31392610e+01 | 2.48954499e+01 3.54880828e+01 1.08208315e+01 ERR 3 -1.80739852e+01 -4.17591547e+00 -3.78317147e+00 | -3.29356142e+01 -1.35027270e+01 -1.39325309e+01 ERR 4 -1.80147596e+01 -2.04718056e+00 6.75157418e+00 | -2.21437079e+01 3.40457973e+00 6.18371571e+00 ERR 5 3.02306012e+01 -2.53272907e+01 -3.13553170e+00 | 3.01838721e+01 -2.53899355e+01 -3.07201630e+00 ERR 6 1.70236024e+01 1.44021648e+01 8.99504262e+00 | 2.48954499e+01 3.54880828e+01 1.08208315e+01 ERR 7 -2.61292496e+01 -1.65814857e+01 -1.32962025e+00 | -3.29356142e+01 -1.35027270e+01 -1.39325309e+01 ERR 8 -2.03786651e+01 7.74773244e+00 -1.01499583e+00 | -2.21437079e+01 3.40457973e+00 6.18371571e+00 ERR 9 1.71223313e+01 -1.05439961e+01 -3.15576456e+00 | 3.01838721e+01 -2.53899355e+01 -3.07201630e+00 ERR 10 2.49385979e+01 3.54195903e+01 1.08772425e+01 | 2.48954499e+01 3.54880828e+01 1.08208315e+01 ERR 11 -2.47924585e+01 -3.06953454e+00 -1.79879470e+01 | -3.29356142e+01 -1.35027270e+01 -1.39325309e+01 ERR 12 -1.60783629e+01 2.87387217e-01 -2.01836512e+00 | -2.21437079e+01 3.40457973e+00 6.18371571e+00 ERR 13 2.29329678e+01 -2.74091306e+01 -1.07269070e+01 | 3.01838721e+01 -2.53899355e+01 -3.07201630e+00 ERR 14 1.78676274e+01 1.68423333e+01 8.46164015e-01 | 2.48954499e+01 3.54880828e+01 1.08208315e+01 ERR 15 -3.29754747e+01 -1.34373350e+01 -1.38600990e+01 | -3.29356142e+01 -1.35027270e+01 -1.39325309e+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)) = 36.44084393426016 2^p V(r_1,...,r_N) = 43.56983741106029 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 -1.35658824e+01 1.71596095e+01 -2.07516313e+01 | -1.35471015e+01 1.71706436e+01 -2.07196678e+01 ERR 1 1.47895002e+01 -3.61695249e+00 -7.84295312e+00 | 2.10206213e+01 -1.08313296e+01 -1.03531668e+01 ERR 2 1.26196257e+01 1.09684990e+01 1.76916092e+01 | 1.26013506e+01 1.09764380e+01 1.76581925e+01 ERR 3 -1.50091727e+01 -4.36800234e+00 1.01875950e+01 | -2.00748704e+01 -1.73157520e+01 1.34146422e+01 ERR 4 -8.71160723e+00 4.96486072e+00 -1.47572807e+01 | -1.35471015e+01 1.71706436e+01 -2.07196678e+01 ERR 5 2.10493728e+01 -1.08260807e+01 -1.03731113e+01 | 2.10206213e+01 -1.08313296e+01 -1.03531668e+01 ERR 6 8.92896511e+00 3.02618461e+00 1.24143494e+01 | 1.26013506e+01 1.09764380e+01 1.76581925e+01 ERR 7 -2.01008015e+01 -1.73081183e+01 1.34314227e+01 | -2.00748704e+01 -1.73157520e+01 1.34146422e+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)) = 39.30811961222995 2^p V(r_1,...,r_N) = 42.8698313314923 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 -1.39956313e+01 -2.00674296e+01 2.20263934e-01 | -1.39686250e+01 -2.00373991e+01 2.51645782e-01 ERR 1 1.00467050e+01 1.39792714e+01 1.02565267e+00 | 1.00232794e+01 1.39428081e+01 1.04678286e+00 ERR 2 2.14089211e+01 -1.12991641e+01 9.16461029e+00 | 2.26712085e+01 -1.21255761e+01 6.18501631e+00 ERR 3 -1.52132182e+01 1.43270432e+01 2.50615861e+00 | -1.87258628e+01 1.82201671e+01 -7.48344496e+00 ERR 4 -1.37867467e+01 -1.51310991e+01 -9.06884141e+00 | -1.39686250e+01 -2.00373991e+01 2.51645782e-01 ERR 5 7.61018724e+00 1.20906745e+01 -2.55936939e+00 | 1.00232794e+01 1.39428081e+01 1.04678286e+00 ERR 6 2.26826154e+01 -1.21362003e+01 6.17683203e+00 | 2.26712085e+01 -1.21255761e+01 6.18501631e+00 ERR 7 -1.87528325e+01 1.82369040e+01 -7.46530673e+00 | -1.87258628e+01 1.82201671e+01 -7.48344496e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = TTT (Configuration in file "config-AuCd-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)) = 880.6606577785846 2^p V(r_1,...,r_N) = 1103.174382362611 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 2.14642213e+02 -1.19098723e+02 -8.00197947e+01 | 2.15040908e+02 -1.18740946e+02 -7.96604562e+01 ERR 1 -7.20580253e+01 1.06604002e+02 -3.25449536e+01 | -1.45934669e+02 1.56859606e+02 -3.39769441e+01 ERR 2 -5.39269834e+01 -4.06796911e+01 8.22831845e+01 | -1.11624375e+02 -6.16042847e+01 1.14029242e+02 ERR 3 4.29449141e+01 2.25940224e+01 1.16363633e+01 | 4.25181365e+01 2.34856248e+01 -3.91841846e-01 ERR 4 1.04153975e+02 -6.37237707e+01 -2.55796590e+01 | 2.15040908e+02 -1.18740946e+02 -7.96604562e+01 ERR 5 -1.45652628e+02 1.63156623e+02 -3.07797403e+01 | -1.45934669e+02 1.56859606e+02 -3.39769441e+01 ERR 6 -1.12061434e+02 -5.89848947e+01 1.19625571e+02 | -1.11624375e+02 -6.16042847e+01 1.14029242e+02 ERR 7 1.94541492e+01 1.74172216e+01 5.73636175e+00 | 4.25181365e+01 2.34856248e+01 -3.91841846e-01 ERR 8 2.15455666e+02 -1.22062017e+02 -7.71851258e+01 | 2.15040908e+02 -1.18740946e+02 -7.96604562e+01 ERR 9 -7.40874609e+01 9.68984001e+01 -3.57424135e+01 | -1.45934669e+02 1.56859606e+02 -3.39769441e+01 ERR 10 -4.96929948e+01 -5.67315851e+01 8.16630115e+01 | -1.11624375e+02 -6.16042847e+01 1.14029242e+02 ERR 11 4.18074942e+01 1.38897115e+01 1.18747873e+01 | 4.25181365e+01 2.34856248e+01 -3.91841846e-01 ERR 12 1.03020097e+02 -7.00110750e+01 -2.26626390e+01 | 2.15040908e+02 -1.18740946e+02 -7.96604562e+01 ERR 13 -1.45742659e+02 1.57036139e+02 -3.41765613e+01 | -1.45934669e+02 1.56859606e+02 -3.39769441e+01 ERR 14 -1.14721945e+02 -6.68871657e+01 1.17125343e+02 | -1.11624375e+02 -6.16042847e+01 1.14029242e+02 ERR 15 2.51735826e+01 9.86398933e-02 7.99308934e+00 | 4.25181365e+01 2.34856248e+01 -3.91841846e-01 ERR 16 2.17108034e+02 -1.09726796e+02 -9.08677079e+01 | 2.15040908e+02 -1.18740946e+02 -7.96604562e+01 ERR 17 -7.09193648e+01 1.04870045e+02 -4.18717853e+01 | -1.45934669e+02 1.56859606e+02 -3.39769441e+01 ERR 18 -5.80960460e+01 -4.42199536e+01 6.79591668e+01 | -1.11624375e+02 -6.16042847e+01 1.14029242e+02 ERR 19 4.41783018e+01 2.88401655e+01 -3.49890555e+00 | 4.25181365e+01 2.34856248e+01 -3.91841846e-01 ERR 20 1.01635102e+02 -5.51496310e+01 -4.54759514e+01 | 2.15040908e+02 -1.18740946e+02 -7.96604562e+01 ERR 21 -1.46742022e+02 1.60894910e+02 -3.76294544e+01 | -1.45934669e+02 1.56859606e+02 -3.39769441e+01 ERR 22 -1.11223011e+02 -6.19846615e+01 1.14403725e+02 | -1.11624375e+02 -6.16042847e+01 1.14029242e+02 ERR 23 2.28472277e+01 2.42448731e+01 -1.19085782e+01 | 4.25181365e+01 2.34856248e+01 -3.91841846e-01 ERR 24 2.18473510e+02 -1.16124242e+02 -9.11373918e+01 | 2.15040908e+02 -1.18740946e+02 -7.96604562e+01 ERR 25 -7.29445946e+01 9.47994608e+01 -4.47277514e+01 | -1.45934669e+02 1.56859606e+02 -3.39769441e+01 ERR 26 -5.37874117e+01 -6.01717027e+01 6.70975103e+01 | -1.11624375e+02 -6.16042847e+01 1.14029242e+02 ERR 27 4.23644348e+01 2.36313050e+01 -2.34900433e-01 | 4.25181365e+01 2.34856248e+01 -3.91841846e-01 ERR 28 1.01155086e+02 -6.45927472e+01 -4.55633678e+01 | 2.15040908e+02 -1.18740946e+02 -7.96604562e+01 ERR 29 -1.46891594e+02 1.54357106e+02 -4.05926377e+01 | -1.45934669e+02 1.56859606e+02 -3.39769441e+01 ERR 30 -1.13875805e+02 -6.95422847e+01 1.11526021e+02 | -1.11624375e+02 -6.16042847e+01 1.14029242e+02 ERR 31 2.80101934e+01 1.03583146e+01 -6.72481524e+00 | 4.25181365e+01 2.34856248e+01 -3.91841846e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = TTF (Configuration in file "config-AuCd-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)) = 192.7886220191792 2^p V(r_1,...,r_N) = 231.40611570488463 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 -1.55096521e+01 1.74629424e+01 -4.60066474e+01 | -1.54027093e+01 1.75705062e+01 -4.59306394e+01 ERR 1 1.04577911e+01 -1.88622316e+01 -4.54923905e+01 | 9.30050686e+00 -5.52711186e+01 -6.78904234e+01 ERR 2 3.91472438e+01 6.49387031e+01 6.41910917e+01 | 2.79716834e+01 6.30727615e+01 7.00581954e+01 ERR 3 -1.10261641e+01 -9.65342408e+00 3.47497060e+01 | -2.18694810e+01 -2.53721491e+01 4.37628673e+01 ERR 4 -2.52194197e+01 1.79932308e+01 -3.93581482e+01 | -1.54027093e+01 1.75705062e+01 -4.59306394e+01 ERR 5 7.08791723e+00 -1.91962223e+01 -4.65233836e+01 | 9.30050686e+00 -5.52711186e+01 -6.78904234e+01 ERR 6 2.81879816e+01 6.28596490e+01 7.01109854e+01 | 2.79716834e+01 6.30727615e+01 7.00581954e+01 ERR 7 -1.85969344e+01 -8.27787553e+00 3.15518337e+01 | -2.18694810e+01 -2.53721491e+01 4.37628673e+01 ERR 8 -8.91691430e+00 6.04348701e+00 -4.06594161e+01 | -1.54027093e+01 1.75705062e+01 -4.59306394e+01 ERR 9 1.14960336e+01 -5.57969342e+01 -6.68320932e+01 | 9.30050686e+00 -5.52711186e+01 -6.78904234e+01 ERR 10 2.80373017e+01 2.15416248e+01 4.78433513e+01 | 2.79716834e+01 6.30727615e+01 7.00581954e+01 ERR 11 -2.20759658e+01 -2.51669595e+01 4.38668707e+01 | -2.18694810e+01 -2.53721491e+01 4.37628673e+01 ERR 12 -1.99379982e+01 5.63298222e+00 -3.39051111e+01 | -1.54027093e+01 1.75705062e+01 -4.59306394e+01 ERR 13 9.42295906e+00 -5.51458690e+01 -6.79730308e+01 | 9.30050686e+00 -5.52711186e+01 -6.78904234e+01 ERR 14 1.28950100e+01 2.28193432e+01 5.24345801e+01 | 2.79716834e+01 6.30727615e+01 7.00581954e+01 ERR 15 -2.54491896e+01 -2.71924462e+01 4.20018022e+01 | -2.18694810e+01 -2.53721491e+01 4.37628673e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = TFT (Configuration in file "config-AuCd-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)) = 229.07663276550932 2^p V(r_1,...,r_N) = 273.688526908135 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 -8.82934913e+00 -3.62126724e+01 -3.52770728e+01 | -8.67930136e+00 -3.61209928e+01 -3.50342462e+01 ERR 1 -2.99727413e+01 2.49036162e+01 -2.22663495e+01 | -6.65582248e+01 3.03767443e+01 -5.71429806e+01 ERR 2 1.14570358e+01 -2.81951570e+01 3.07342532e+01 | -1.09787313e+01 -4.71539957e+01 3.01097286e+01 ERR 3 8.78470075e+01 5.04760173e+01 6.61745439e+01 | 8.62162574e+01 5.28982443e+01 6.20674982e+01 ERR 4 -2.30812694e+01 -3.23359647e+01 -2.91180326e+01 | -8.67930136e+00 -3.61209928e+01 -3.50342462e+01 ERR 5 -6.64726993e+01 3.04547207e+01 -5.72469414e+01 | -6.65582248e+01 3.03767443e+01 -5.71429806e+01 ERR 6 -1.34504097e+01 -4.61763282e+01 3.50908810e+01 | -1.09787313e+01 -4.71539957e+01 3.01097286e+01 ERR 7 3.68895885e+01 3.44103662e+01 3.84033231e+01 | 8.62162574e+01 5.28982443e+01 6.20674982e+01 ERR 8 -7.29295920e+00 -3.38021773e+01 -4.20140547e+01 | -8.67930136e+00 -3.61209928e+01 -3.50342462e+01 ERR 9 -2.56862175e+01 2.37282127e+01 -3.23124244e+01 | -6.65582248e+01 3.03767443e+01 -5.71429806e+01 ERR 10 1.30917430e+01 -2.92791389e+01 2.49171843e+01 | -1.09787313e+01 -4.71539957e+01 3.01097286e+01 ERR 11 8.60022237e+01 5.30003096e+01 6.22800647e+01 | 8.62162574e+01 5.28982443e+01 6.20674982e+01 ERR 12 -2.23585324e+01 -2.99236470e+01 -3.68905813e+01 | -8.67930136e+00 -3.61209928e+01 -3.50342462e+01 ERR 13 -6.74139112e+01 2.95002257e+01 -5.91462738e+01 | -6.65582248e+01 3.03767443e+01 -5.71429806e+01 ERR 14 -1.08822963e+01 -4.72238391e+01 3.02219980e+01 | -1.09787313e+01 -4.71539957e+01 3.01097286e+01 ERR 15 4.01527869e+01 3.66754565e+01 2.64494823e+01 | 8.62162574e+01 5.28982443e+01 6.20674982e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = TFF (Configuration in file "config-AuCd-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)) = 104.57430203268918 2^p V(r_1,...,r_N) = 126.72083839380028 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 5.43417119e+01 -3.22543633e+01 -6.39597032e+01 | 5.43689995e+01 -3.22169919e+01 -6.39248898e+01 ERR 1 -1.04910534e+01 3.41295594e+01 -4.59988196e+01 | -2.64797776e+01 3.93789255e+01 -5.71825441e+01 ERR 2 -3.15547525e+01 -4.83309587e+01 5.68131170e+01 | -7.81424164e+01 -6.48006130e+01 7.92829770e+01 ERR 3 5.01847014e+01 5.76840513e+01 4.18639702e+01 | 5.02531945e+01 5.76386793e+01 4.18244570e+01 ERR 4 2.26717892e+01 -2.21971248e+01 -3.87619992e+01 | 5.43689995e+01 -3.22169919e+01 -6.39248898e+01 ERR 5 -2.64462878e+01 3.94116999e+01 -5.72193709e+01 | -2.64797776e+01 3.93789255e+01 -5.71825441e+01 ERR 6 -7.80690007e+01 -6.48390094e+01 7.93168522e+01 | -7.81424164e+01 -6.48006130e+01 7.92829770e+01 ERR 7 1.93628917e+01 3.63961457e+01 2.79459535e+01 | 5.02531945e+01 5.76386793e+01 4.18244570e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = FTT (Configuration in file "config-AuCd-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)) = 404.125997368818 2^p V(r_1,...,r_N) = 448.4039976907085 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 -1.26122484e+02 3.36772569e+01 -1.13086224e+02 | -1.26017215e+02 3.39429842e+01 -1.12791432e+02 ERR 1 7.67417527e+01 -6.20369101e+00 -5.45224042e+01 | 9.28579475e+01 -5.36439327e+01 -7.33485946e+01 ERR 2 9.58996139e+01 3.85743264e+01 1.31867563e+02 | 9.84658056e+01 3.76772154e+01 1.25195408e+02 ERR 3 -5.65144923e+01 4.53602415e+00 5.60881931e+01 | -6.53065381e+01 -1.79762669e+01 6.09446187e+01 ERR 4 -1.14058404e+02 -1.62009070e+00 -1.01385202e+02 | -1.26017215e+02 3.39429842e+01 -1.12791432e+02 ERR 5 9.29803510e+01 -5.33619953e+01 -7.36395343e+01 | 9.28579475e+01 -5.36439327e+01 -7.33485946e+01 ERR 6 9.37599724e+01 2.91756076e+00 1.14087194e+02 | 9.84658056e+01 3.76772154e+01 1.25195408e+02 ERR 7 -6.30602617e+01 -1.93230172e+01 6.63966812e+01 | -6.53065381e+01 -1.79762669e+01 6.09446187e+01 ERR 8 -1.23608535e+02 3.50710372e+01 -1.20252379e+02 | -1.26017215e+02 3.39429842e+01 -1.12791432e+02 ERR 9 7.44294238e+01 -6.09275262e+00 -5.98334757e+01 | 9.28579475e+01 -5.36439327e+01 -7.33485946e+01 ERR 10 9.85252686e+01 3.75542302e+01 1.25317454e+02 | 9.84658056e+01 3.76772154e+01 1.25195408e+02 ERR 11 -5.89678152e+01 4.85502767e+00 4.93092613e+01 | -6.53065381e+01 -1.79762669e+01 6.09446187e+01 ERR 12 -1.11675598e+02 -1.36431405e+00 -1.09785729e+02 | -1.26017215e+02 3.39429842e+01 -1.12791432e+02 ERR 13 9.07675782e+01 -5.43206486e+01 -7.76590248e+01 | 9.28579475e+01 -5.36439327e+01 -7.33485946e+01 ERR 14 9.62820806e+01 2.95737332e+00 1.06035204e+02 | 9.84658056e+01 3.76772154e+01 1.25195408e+02 ERR 15 -6.53784516e+01 -1.78563271e+01 6.10624214e+01 | -6.53065381e+01 -1.79762669e+01 6.09446187e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = FTF (Configuration in file "config-AuCd-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)) = 92.21128874936896 2^p V(r_1,...,r_N) = 93.8293136930533 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 -6.64241829e+01 -2.71083560e+01 -3.26163345e+01 | -6.63843914e+01 -2.70402057e+01 -3.25704648e+01 ERR 1 5.69264377e+01 4.86655270e+01 -3.15786091e+01 | 5.85551865e+01 4.22865490e+01 -3.46636631e+01 ERR 2 4.44789012e+01 -3.09389688e+01 4.85284514e+01 | 4.44494308e+01 -3.08117761e+01 4.84746273e+01 ERR 3 -3.31416262e+01 2.09836631e+01 1.76295519e+01 | -3.66202258e+01 1.55654328e+01 1.87595005e+01 ERR 4 -6.52933115e+01 -2.92596842e+01 -3.21505195e+01 | -6.63843914e+01 -2.70402057e+01 -3.25704648e+01 ERR 5 5.86071572e+01 4.24233281e+01 -3.47239324e+01 | 5.85551865e+01 4.22865490e+01 -3.46636631e+01 ERR 6 4.15067121e+01 -4.03837732e+01 4.61049424e+01 | 4.44494308e+01 -3.08117761e+01 4.84746273e+01 ERR 7 -3.66600875e+01 1.56182639e+01 1.88064499e+01 | -3.66202258e+01 1.55654328e+01 1.87595005e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Cd, PBC = FFT (Configuration in file "config-AuCd-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)) = 64.39290770349984 2^p V(r_1,...,r_N) = 79.6691422190023 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 -3.00540245e+01 -5.29482858e+01 4.22576612e+01 | -2.99771848e+01 -5.28817631e+01 4.23594262e+01 ERR 1 3.49184918e+01 3.04119999e+01 2.46950474e+01 | 3.48363125e+01 3.03375293e+01 2.48055978e+01 ERR 2 1.67851547e+01 -2.05220938e+01 -2.73257452e+00 | 2.37728738e+01 -2.80432166e+01 -2.12106626e+01 ERR 3 -1.75889823e+01 2.86293011e+01 -2.01383647e+01 | -2.86320014e+01 5.05874503e+01 -4.59543614e+01 ERR 4 -2.06355442e+01 -2.98522227e+01 1.64098120e+01 | -2.99771848e+01 -5.28817631e+01 4.23594262e+01 ERR 5 2.14406363e+01 2.17320627e+01 6.69277576e+00 | 3.48363125e+01 3.03375293e+01 2.48055978e+01 ERR 6 2.37877552e+01 -2.80584481e+01 -2.12242490e+01 | 2.37728738e+01 -2.80432166e+01 -2.12106626e+01 ERR 7 -2.86534869e+01 5.06076867e+01 -4.59601082e+01 | -2.86320014e+01 5.05874503e+01 -4.59543614e+01 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 compute. This is an error in the implementation of the model. === Verification check vc-periodicity-support end (2022-05-23 19:00:49) ===