!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 Supported species : Ar C H He Xe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTT (Configuration in file "config-Ar-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)) = 356691.971497 2^p V(r_1,...,r_N) = 2059071.61437 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 1.48996723e+04 -1.72459164e+04 -3.34858498e+04 | 1.10624122e+05 -9.31330730e+04 -2.01029527e+05 ERR 1 -3.56329156e+04 3.52273684e+04 -4.63440039e+04 | -1.71843501e+05 2.10955613e+05 -2.42668844e+05 ERR 2 -2.92620459e+04 -2.73936372e+04 2.31437723e+04 | -1.45248054e+05 -1.42724385e+05 1.44468311e+05 ERR 3 3.10173101e+04 -4.32914264e+02 4.98465809e+04 | 2.06467433e+05 2.49018449e+04 2.99230060e+05 ERR 4 2.29741288e+04 -2.01008992e+04 -3.51710913e+04 | 1.10624122e+05 -9.31330730e+04 -2.01029527e+05 ERR 5 -2.44088429e+04 3.36573706e+04 -4.09538001e+04 | -1.71843501e+05 2.10955613e+05 -2.42668844e+05 ERR 6 -2.06352770e+04 -2.69152510e+04 2.11659915e+04 | -1.45248054e+05 -1.42724385e+05 1.44468311e+05 ERR 7 4.30182906e+04 6.30871795e+02 5.44295183e+04 | 2.06467433e+05 2.49018449e+04 2.99230060e+05 ERR 8 1.52439868e+04 -1.15861950e+04 -3.67218550e+04 | 1.10624122e+05 -9.31330730e+04 -2.01029527e+05 ERR 9 -3.53682999e+04 3.74321372e+04 -4.60601129e+04 | -1.71843501e+05 2.10955613e+05 -2.42668844e+05 ERR 10 -3.11973103e+04 -2.29992530e+04 2.37172116e+04 | -1.45248054e+05 -1.42724385e+05 1.44468311e+05 ERR 11 2.97894487e+04 7.00608637e+03 4.70070991e+04 | 2.06467433e+05 2.49018449e+04 2.99230060e+05 ERR 12 2.34480876e+04 -1.42900849e+04 -3.84063395e+04 | 1.10624122e+05 -9.31330730e+04 -2.01029527e+05 ERR 13 -2.42734201e+04 3.57107597e+04 -4.06705473e+04 | -1.71843501e+05 2.10955613e+05 -2.42668844e+05 ERR 14 -2.20736939e+04 -2.30926387e+04 2.16763661e+04 | -1.45248054e+05 -1.42724385e+05 1.44468311e+05 ERR 15 4.12931315e+04 8.64191054e+03 5.16530389e+04 | 2.06467433e+05 2.49018449e+04 2.99230060e+05 ERR 16 1.54556573e+04 -1.72839851e+04 -3.09606180e+04 | 1.10624122e+05 -9.31330730e+04 -2.01029527e+05 ERR 17 -3.60915755e+04 3.66161787e+04 -4.26646046e+04 | -1.71843501e+05 2.10955613e+05 -2.42668844e+05 ERR 18 -2.85694909e+04 -2.58474921e+04 2.77587534e+04 | -1.45248054e+05 -1.42724385e+05 1.44468311e+05 ERR 19 3.08113040e+04 -4.54648168e+02 5.16139509e+04 | 2.06467433e+05 2.49018449e+04 2.99230060e+05 ERR 20 2.37924547e+04 -2.01447985e+04 -3.23465720e+04 | 1.10624122e+05 -9.31330730e+04 -2.01029527e+05 ERR 21 -2.47481594e+04 3.50642544e+04 -3.74264375e+04 | -1.71843501e+05 2.10955613e+05 -2.42668844e+05 ERR 22 -2.02053528e+04 -2.53633329e+04 2.54814317e+04 | -1.45248054e+05 -1.42724385e+05 1.44468311e+05 ERR 23 4.26932321e+04 5.91101439e+02 5.63492349e+04 | 2.06467433e+05 2.49018449e+04 2.99230060e+05 ERR 24 1.58043619e+04 -1.15400241e+04 -3.40968663e+04 | 1.10624122e+05 -9.31330730e+04 -2.01029527e+05 ERR 25 -3.58244788e+04 3.88980313e+04 -4.24512999e+04 | -1.71843501e+05 2.10955613e+05 -2.42668844e+05 ERR 26 -3.05072117e+04 -2.15303472e+04 2.84030904e+04 | -1.45248054e+05 -1.42724385e+05 1.44468311e+05 ERR 27 2.95790291e+04 6.90024775e+03 4.86744574e+04 | 2.06467433e+05 2.49018449e+04 2.99230060e+05 ERR 28 2.42708162e+04 -1.42497221e+04 -3.54820498e+04 | 1.10624122e+05 -9.31330730e+04 -2.01029527e+05 ERR 29 -2.46102516e+04 3.71947040e+04 -3.72137736e+04 | -1.71843501e+05 2.10955613e+05 -2.42668844e+05 ERR 30 -2.16462496e+04 -2.16179102e+04 2.60626519e+04 | -1.45248054e+05 -1.42724385e+05 1.44468311e+05 ERR 31 4.09636642e+04 8.51802781e+03 5.34726719e+04 | 2.06467433e+05 2.49018449e+04 2.99230060e+05 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTF (Configuration in file "config-Ar-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)) = 112260.203053 2^p V(r_1,...,r_N) = 363321.048856 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 -1.36008127e+05 -1.02920068e+03 -1.03119607e+05 | -4.40015019e+05 -2.78361031e+03 -3.34616675e+05 ERR 1 1.64016959e+04 2.15439588e+04 -1.36821588e+04 | 5.33666996e+04 7.06831966e+04 -4.36337359e+04 ERR 2 1.23340004e+05 -1.88608741e+04 1.11635659e+05 | 4.01455925e+05 -5.91873163e+04 3.61333692e+05 ERR 3 -5.06668417e+03 -3.34795615e+03 5.53145571e+03 | -1.48076049e+04 -8.71226998e+03 1.69167192e+04 ERR 4 -1.35462290e+05 -1.12181429e+03 -1.03255762e+05 | -4.40015019e+05 -2.78361031e+03 -3.34616675e+05 ERR 5 1.66601576e+04 2.14378422e+04 -1.36115769e+04 | 5.33666996e+04 7.06831966e+04 -4.36337359e+04 ERR 6 1.23790419e+05 -1.88692337e+04 1.11501479e+05 | 4.01455925e+05 -5.91873163e+04 3.61333692e+05 ERR 7 -4.88758239e+03 -3.39022008e+03 5.60955583e+03 | -1.48076049e+04 -8.71226998e+03 1.69167192e+04 ERR 8 -1.36104392e+05 -5.56810034e+02 -1.03337423e+05 | -4.40015019e+05 -2.78361031e+03 -3.34616675e+05 ERR 9 1.62713413e+04 2.21423957e+04 -1.33654744e+04 | 5.33666996e+04 7.06831966e+04 -4.36337359e+04 ERR 10 1.24040046e+05 -1.75075703e+04 1.11545926e+05 | 4.01455925e+05 -5.91873163e+04 3.61333692e+05 ERR 11 -4.30769962e+03 -2.13458950e+03 4.91327591e+03 | -1.48076049e+04 -8.71226998e+03 1.69167192e+04 ERR 12 -1.35554268e+05 -6.45127891e+02 -1.03472896e+05 | -4.40015019e+05 -2.78361031e+03 -3.34616675e+05 ERR 13 1.65255072e+04 2.20319874e+04 -1.32955527e+04 | 5.33666996e+04 7.06831966e+04 -4.36337359e+04 ERR 14 1.24511303e+05 -1.75321075e+04 1.11417947e+05 | 4.01455925e+05 -5.91873163e+04 3.61333692e+05 ERR 15 -4.14943063e+03 -2.16067997e+03 4.98515240e+03 | -1.48076049e+04 -8.71226998e+03 1.69167192e+04 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFT (Configuration in file "config-Ar-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)) = 41079.5631694 2^p V(r_1,...,r_N) = 132191.166486 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 -2.05834753e+04 -2.61739627e+04 5.99189423e+03 | -6.64321499e+04 -8.55805417e+04 2.20195602e+04 ERR 1 2.65779613e+04 2.58048551e+04 8.23013649e+03 | 8.92145174e+04 8.43366492e+04 3.06948966e+04 ERR 2 2.23836876e+03 -6.65264088e+03 -6.52447262e+03 | 7.50926094e+03 -1.94019795e+04 -1.78798273e+04 ERR 3 -1.06849556e+04 6.72054774e+03 -1.23342313e+04 | -3.02916285e+04 2.06458721e+04 -3.48346295e+04 ERR 4 -2.01002451e+04 -2.61881545e+04 6.17836557e+03 | -6.64321499e+04 -8.55805417e+04 2.20195602e+04 ERR 5 2.68837868e+04 2.57545530e+04 8.14207289e+03 | 8.92145174e+04 8.43366492e+04 3.06948966e+04 ERR 6 2.93227692e+03 -6.34135349e+03 -6.28565497e+03 | 7.50926094e+03 -1.94019795e+04 -1.78798273e+04 ERR 7 -1.02034768e+04 6.98802462e+03 -1.24674957e+04 | -3.02916285e+04 2.06458721e+04 -3.48346295e+04 ERR 8 -2.09228416e+04 -2.67036671e+04 7.58513576e+03 | -6.64321499e+04 -8.55805417e+04 2.20195602e+04 ERR 9 2.83264682e+04 2.63726434e+04 1.11552187e+04 | 8.92145174e+04 8.43366492e+04 3.06948966e+04 ERR 10 1.73117744e+03 -5.76262779e+03 -4.91551429e+03 | 7.50926094e+03 -1.94019795e+04 -1.78798273e+04 ERR 11 -8.64714578e+03 5.88058193e+03 -9.39212793e+03 | -3.02916285e+04 2.06458721e+04 -3.48346295e+04 ERR 12 -2.03615600e+04 -2.67081685e+04 7.83699166e+03 | -6.64321499e+04 -8.55805417e+04 2.20195602e+04 ERR 13 2.86758593e+04 2.63248057e+04 1.10353959e+04 | 8.92145174e+04 8.43366492e+04 3.06948966e+04 ERR 14 2.34696945e+03 -5.46107431e+03 -4.74216704e+03 | 7.50926094e+03 -1.94019795e+04 -1.78798273e+04 ERR 15 -8.20916793e+03 6.14563789e+03 -9.49354737e+03 | -3.02916285e+04 2.06458721e+04 -3.48346295e+04 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFF (Configuration in file "config-Ar-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)) = 17001.8333356 2^p V(r_1,...,r_N) = 30552.2251842 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 -8.44308305e+02 -4.62405378e+03 -5.61025119e+03 | -5.50553886e+02 -8.91137619e+03 -1.02553560e+04 ERR 1 4.46384965e+03 3.92323599e+04 -3.11072514e+04 | 9.15712386e+03 6.98999899e+04 -5.59117660e+04 ERR 2 -4.18337668e+03 -3.67196330e+04 3.41222647e+04 | -7.25865030e+03 -6.60625451e+04 6.12802184e+04 ERR 3 -8.29792639e+02 2.79670266e+03 2.65391460e+03 | -1.34791967e+03 5.07393135e+03 4.88690354e+03 ERR 4 3.67041154e+02 -5.35915399e+03 -5.80638205e+03 | -5.50553886e+02 -8.91137619e+03 -1.02553560e+04 ERR 5 5.58616780e+03 3.85141032e+04 -3.10259657e+04 | 9.15712386e+03 6.98999899e+04 -5.59117660e+04 ERR 6 -3.91176235e+03 -3.66868654e+04 3.39824300e+04 | -7.25865030e+03 -6.60625451e+04 6.12802184e+04 ERR 7 -6.47818637e+02 2.84654043e+03 2.79124104e+03 | -1.34791967e+03 5.07393135e+03 4.88690354e+03 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTT (Configuration in file "config-Ar-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)) = 86117.6483262 2^p V(r_1,...,r_N) = 275824.563732 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 -1.28694029e+04 2.25716237e+04 -2.73876756e+04 | -4.50683821e+04 8.21672603e+04 -9.61954106e+04 ERR 1 1.01046802e+04 -9.49347888e+03 -1.06129621e+04 | 3.17518836e+04 -2.75008802e+04 -3.15423293e+04 ERR 2 5.86591059e+04 5.17759455e+04 6.59471536e+03 | 2.09393149e+05 1.86718300e+05 2.33442429e+04 ERR 3 -6.73166357e+04 -8.43259852e+04 3.50518862e+04 | -1.96076650e+05 -2.41384680e+05 1.04393497e+05 ERR 4 -1.49700014e+04 2.84101516e+04 -3.35082564e+04 | -4.50683821e+04 8.21672603e+04 -9.61954106e+04 ERR 5 9.37086346e+03 -7.53784489e+03 -9.48613215e+03 | 3.17518836e+04 -2.75008802e+04 -3.15423293e+04 ERR 6 7.22043075e+04 6.51214777e+04 7.43461442e+03 | 2.09393149e+05 1.86718300e+05 2.33442429e+04 ERR 7 -5.51621920e+04 -6.70366460e+04 2.88765565e+04 | -1.96076650e+05 -2.41384680e+05 1.04393497e+05 ERR 8 -1.30974884e+04 2.29614738e+04 -2.65271439e+04 | -4.50683821e+04 8.21672603e+04 -9.61954106e+04 ERR 9 1.03384342e+04 -9.69797937e+03 -1.00174811e+04 | 3.17518836e+04 -2.75008802e+04 -3.15423293e+04 ERR 10 5.85644886e+04 5.16532719e+04 6.99791553e+03 | 2.09393149e+05 1.86718300e+05 2.33442429e+04 ERR 11 -6.72484119e+04 -8.38739047e+04 3.62299271e+04 | -1.96076650e+05 -2.41384680e+05 1.04393497e+05 ERR 12 -1.52265419e+04 2.89019648e+04 -3.24695128e+04 | -4.50683821e+04 8.21672603e+04 -9.61954106e+04 ERR 13 9.60098557e+03 -7.70029648e+03 -8.94467445e+03 | 3.17518836e+04 -2.75008802e+04 -3.15423293e+04 ERR 14 7.21133528e+04 6.49567987e+04 7.89197652e+03 | 2.09393149e+05 1.86718300e+05 2.33442429e+04 ERR 15 -5.50655440e+04 -6.66865721e+04 2.98762468e+04 | -1.96076650e+05 -2.41384680e+05 1.04393497e+05 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTF (Configuration in file "config-Ar-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)) = 1231.63929667 2^p V(r_1,...,r_N) = 2205.97659495 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 -3.16076283e+02 1.00115165e+02 -5.30575422e+02 | -5.98917646e+02 2.52716942e+02 -1.00949388e+03 ERR 1 1.18707095e+03 -1.53880522e+02 -1.15896329e+03 | 2.08900290e+03 -1.58206116e+02 -2.02013799e+03 ERR 2 4.26113413e+02 -2.46304820e+00 7.82182875e+02 | 8.03890651e+02 1.04984223e+02 1.47833175e+03 ERR 3 -1.30574359e+03 -1.70922835e+02 8.87422666e+02 | -2.29397590e+03 -1.99495049e+02 1.55130013e+03 ERR 4 -3.53550804e+02 1.90604330e+02 -5.98646858e+02 | -5.98917646e+02 2.52716942e+02 -1.00949388e+03 ERR 5 1.13934762e+03 -3.49791814e+01 -1.09296842e+03 | 2.08900290e+03 -1.58206116e+02 -2.02013799e+03 ERR 6 4.72221150e+02 1.34160526e+02 8.70185556e+02 | 8.03890651e+02 1.04984223e+02 1.47833175e+03 ERR 7 -1.24938246e+03 -6.26344342e+01 8.41362895e+02 | -2.29397590e+03 -1.99495049e+02 1.55130013e+03 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FFT (Configuration in file "config-Ar-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)) = 3626.74618277 2^p V(r_1,...,r_N) = 6509.9143871 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 -6.85593365e+02 -2.03779552e+03 2.76379765e+02 | -1.31698839e+03 -3.87352750e+03 8.57390182e+02 ERR 1 2.16489396e+03 4.83801748e+03 -3.54661493e+03 | 3.89828980e+03 8.71170855e+03 -6.37676388e+03 ERR 2 -2.34575166e+02 -5.44342862e+03 3.03937564e+03 | -5.08623005e+02 -9.77728427e+03 5.55749884e+03 ERR 3 -1.14311735e+03 2.89584725e+03 -2.27464444e+02 | -2.07267840e+03 4.93910322e+03 -3.81251426e+01 ERR 4 -7.89241915e+02 -2.29466386e+03 7.26116298e+02 | -1.31698839e+03 -3.87352750e+03 8.57390182e+02 ERR 5 2.16678388e+03 4.84213621e+03 -3.53788062e+03 | 3.89828980e+03 8.71170855e+03 -6.37676388e+03 ERR 6 -3.20962735e+02 -5.42254120e+03 3.12611743e+03 | -5.08623005e+02 -9.77728427e+03 5.55749884e+03 ERR 7 -1.15818731e+03 2.62242827e+03 1.43970854e+02 | -2.07267840e+03 4.93910322e+03 -3.81251426e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10410.3036951 2^p V(r_1,...,r_N) = -60503.9894588 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 7.11794493e+02 -2.97375853e+02 -4.89436683e+02 | 4.39505555e+03 -1.98785842e+03 -3.18510447e+03 ERR 1 -1.03871408e+03 -3.55167708e+01 1.61392541e+03 | -6.06272387e+03 -9.80213029e+01 9.81452826e+03 ERR 2 -1.50452978e+03 5.92570013e+01 1.93574995e+01 | -8.96756403e+03 -1.33226464e+02 -7.58917443e+02 ERR 3 1.83530613e+03 4.20176045e+02 -9.81318075e+02 | 1.06352323e+04 2.21910619e+03 -5.87050635e+03 ERR 4 7.11026413e+02 -2.97713696e+02 -4.89145189e+02 | 4.39505555e+03 -1.98785842e+03 -3.18510447e+03 ERR 5 -1.03854474e+03 -3.59329076e+01 1.61437114e+03 | -6.06272387e+03 -9.80213029e+01 9.81452826e+03 ERR 6 -1.50408791e+03 5.88271736e+01 1.96831603e+01 | -8.96756403e+03 -1.33226464e+02 -7.58917443e+02 ERR 7 1.83489597e+03 4.19877769e+02 -9.81426660e+02 | 1.06352323e+04 2.21910619e+03 -5.87050635e+03 ERR 8 6.94575110e+02 -2.92099059e+02 -4.71828865e+02 | 4.39505555e+03 -1.98785842e+03 -3.18510447e+03 ERR 9 -1.06471729e+03 -2.44876631e+01 1.63648931e+03 | -6.06272387e+03 -9.80213029e+01 9.81452826e+03 ERR 10 -1.62584160e+03 -7.98874146e+01 -9.84421468e+00 | -8.96756403e+03 -1.33226464e+02 -7.58917443e+02 ERR 11 1.71868236e+03 2.81169215e+02 -1.01444143e+03 | 1.06352323e+04 2.21910619e+03 -5.87050635e+03 ERR 12 6.93735007e+02 -2.92407525e+02 -4.71539890e+02 | 4.39505555e+03 -1.98785842e+03 -3.18510447e+03 ERR 13 -1.06460457e+03 -2.48919991e+01 1.63689704e+03 | -6.06272387e+03 -9.80213029e+01 9.81452826e+03 ERR 14 -1.62522382e+03 -8.04328153e+01 -9.47559054e+00 | -8.96756403e+03 -1.33226464e+02 -7.58917443e+02 ERR 15 1.71820786e+03 2.80916931e+02 -1.01452294e+03 | 1.06352323e+04 2.21910619e+03 -5.87050635e+03 ERR 16 8.23243434e+02 -4.00394438e+02 -6.41811064e+02 | 4.39505555e+03 -1.98785842e+03 -3.18510447e+03 ERR 17 -1.00820915e+03 2.14645722e+00 1.73088862e+03 | -6.06272387e+03 -9.80213029e+01 9.81452826e+03 ERR 18 -1.46218428e+03 3.44056810e+01 -2.36896382e+02 | -8.96756403e+03 -1.33226464e+02 -7.58917443e+02 ERR 19 1.94596056e+03 4.95942972e+02 -9.97376793e+02 | 1.06352323e+04 2.21910619e+03 -5.87050635e+03 ERR 20 8.22498269e+02 -4.00787289e+02 -6.41483801e+02 | 4.39505555e+03 -1.98785842e+03 -3.18510447e+03 ERR 21 -1.00800062e+03 1.66846296e+00 1.73139283e+03 | -6.06272387e+03 -9.80213029e+01 9.81452826e+03 ERR 22 -1.46184735e+03 3.40402113e+01 -2.36722089e+02 | -8.96756403e+03 -1.33226464e+02 -7.58917443e+02 ERR 23 1.94559094e+03 4.95692298e+02 -9.97387777e+02 | 1.06352323e+04 2.21910619e+03 -5.87050635e+03 ERR 24 8.01822901e+02 -3.93688392e+02 -6.19593552e+02 | 4.39505555e+03 -1.98785842e+03 -3.18510447e+03 ERR 25 -1.03461904e+03 1.32724865e+01 1.75357335e+03 | -6.06272387e+03 -9.80213029e+01 9.81452826e+03 ERR 26 -1.60395281e+03 -1.20422242e+02 -2.61226529e+02 | -8.96756403e+03 -1.33226464e+02 -7.58917443e+02 ERR 27 1.81254320e+03 3.40493124e+02 -1.03240745e+03 | 1.06352323e+04 2.21910619e+03 -5.87050635e+03 ERR 28 8.00997719e+02 -3.94044244e+02 -6.19274852e+02 | 4.39505555e+03 -1.98785842e+03 -3.18510447e+03 ERR 29 -1.03446561e+03 1.28022892e+01 1.75403004e+03 | -6.06272387e+03 -9.80213029e+01 9.81452826e+03 ERR 30 -1.60345279e+03 -1.20888411e+02 -2.61034038e+02 | -8.96756403e+03 -1.33226464e+02 -7.58917443e+02 ERR 31 1.81211505e+03 3.40282604e+02 -1.03241453e+03 | 1.06352323e+04 2.21910619e+03 -5.87050635e+03 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1109.26021743 2^p V(r_1,...,r_N) = -3586.05889597 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 1.61863653e+02 -5.73877974e+02 1.01782901e+03 | 4.90281428e+02 -2.10531545e+03 3.58228404e+03 ERR 1 1.60197639e+02 -6.61274602e+02 -4.46186751e+02 | 4.09182816e+02 -1.98764597e+03 -1.33292282e+03 ERR 2 1.64766667e+01 -1.62014969e+02 1.47433908e+02 | 3.82860751e+01 -5.08744095e+02 5.05381110e+02 ERR 3 -3.24030872e+02 1.57631428e+03 -9.52408783e+02 | -9.37750319e+02 4.60170551e+03 -2.75474234e+03 ERR 4 1.60986501e+02 -5.70038890e+02 1.01594434e+03 | 4.90281428e+02 -2.10531545e+03 3.58228404e+03 ERR 5 1.62816772e+02 -6.63296041e+02 -4.46424239e+02 | 4.09182816e+02 -1.98764597e+03 -1.33292282e+03 ERR 6 2.04708245e+01 -1.63746493e+02 1.47530782e+02 | 3.82860751e+01 -5.08744095e+02 5.05381110e+02 ERR 7 -3.15956312e+02 1.57056671e+03 -9.51672595e+02 | -9.37750319e+02 4.60170551e+03 -2.75474234e+03 ERR 8 1.43600622e+02 -7.52859226e+02 1.22772652e+03 | 4.90281428e+02 -2.10531545e+03 3.58228404e+03 ERR 9 9.46428791e+01 -5.74383097e+02 -3.85938717e+02 | 4.09182816e+02 -1.98764597e+03 -1.33292282e+03 ERR 10 3.72286313e+00 -1.56552673e+02 1.69975958e+02 | 3.82860751e+01 -5.08744095e+02 5.05381110e+02 ERR 11 -2.69769447e+02 1.30907062e+03 -7.76770157e+02 | -9.37750319e+02 4.60170551e+03 -2.75474234e+03 ERR 12 1.42453247e+02 -7.47956422e+02 1.22533392e+03 | 4.90281428e+02 -2.10531545e+03 3.58228404e+03 ERR 13 9.70882794e+01 -5.75709596e+02 -3.86242442e+02 | 4.09182816e+02 -1.98764597e+03 -1.33292282e+03 ERR 14 8.70057704e+00 -1.58677792e+02 1.70090866e+02 | 3.82860751e+01 -5.08744095e+02 5.05381110e+02 ERR 15 -2.63263894e+02 1.30443617e+03 -7.76221625e+02 | -9.37750319e+02 4.60170551e+03 -2.75474234e+03 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -905.921893903 2^p V(r_1,...,r_N) = -2932.64919814 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 8.38891830e+01 7.89797633e+00 3.13076090e+01 | 2.62395776e+02 2.57294039e+01 9.88462179e+01 ERR 1 1.54857780e+02 -1.00626736e+02 1.49636641e+02 | 4.11596730e+02 -3.06785934e+02 4.40221664e+02 ERR 2 -5.36550384e+01 3.11142400e+01 -4.81281642e+01 | -1.75460756e+02 1.01720799e+02 -1.57332087e+02 ERR 3 -1.35612291e+02 5.18689064e+01 -1.07463884e+02 | -4.98531751e+02 1.79335731e+02 -3.81735795e+02 ERR 4 7.78924406e+01 8.50546294e+00 2.95318108e+01 | 2.62395776e+02 2.57294039e+01 9.88462179e+01 ERR 5 1.04487397e+02 -9.01645455e+01 1.24819108e+02 | 4.11596730e+02 -3.06785934e+02 4.40221664e+02 ERR 6 -5.47159254e+01 3.17144570e+01 -4.90429410e+01 | -1.75460756e+02 1.01720799e+02 -1.57332087e+02 ERR 7 -1.77115833e+02 5.97432664e+01 -1.30718337e+02 | -4.98531751e+02 1.79335731e+02 -3.81735795e+02 ERR 8 8.38544648e+01 7.86580417e+00 3.13382584e+01 | 2.62395776e+02 2.57294039e+01 9.88462179e+01 ERR 9 1.54904460e+02 -1.00620226e+02 1.49646157e+02 | 4.11596730e+02 -3.06785934e+02 4.40221664e+02 ERR 10 -5.36560705e+01 3.11170981e+01 -4.81356209e+01 | -1.75460756e+02 1.01720799e+02 -1.57332087e+02 ERR 11 -1.35641643e+02 5.18345974e+01 -1.07427483e+02 | -4.98531751e+02 1.79335731e+02 -3.81735795e+02 ERR 12 7.78709063e+01 8.47533055e+00 2.95610357e+01 | 2.62395776e+02 2.57294039e+01 9.88462179e+01 ERR 13 1.04527922e+02 -9.01537706e+01 1.24815359e+02 | 4.11596730e+02 -3.06785934e+02 4.40221664e+02 ERR 14 -5.47142584e+01 3.17166639e+01 -4.90487001e+01 | -1.75460756e+02 1.01720799e+02 -1.57332087e+02 ERR 15 -1.77173493e+02 5.97114746e+01 -1.30690850e+02 | -4.98531751e+02 1.79335731e+02 -3.81735795e+02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -36.7994434825 2^p V(r_1,...,r_N) = -65.483632672 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 -4.95266098e+01 4.96894829e+01 -2.15387032e+00 | -9.90567597e+01 9.92341955e+01 -4.52369176e+00 ERR 1 6.19652319e+01 -6.14105908e+01 3.71044748e+00 | 9.91486407e+01 -9.82551837e+01 5.93495576e+00 ERR 2 -3.74777985e+01 3.28504836e+01 6.53159210e+00 | -6.74565428e+01 5.91314613e+01 1.17563741e+01 ERR 3 3.74179125e+01 -3.34149129e+01 -7.34548615e+00 | 6.73646618e+01 -6.01104730e+01 -1.31676381e+01 ERR 4 -6.19148492e+01 6.19304123e+01 -2.96305737e+00 | -9.90567597e+01 9.92341955e+01 -4.52369176e+00 ERR 5 4.95774208e+01 -4.91265821e+01 2.96647284e+00 | 9.91486407e+01 -9.82551837e+01 5.93495576e+00 ERR 6 -3.74736407e+01 3.28509520e+01 6.53128358e+00 | -6.74565428e+01 5.91314613e+01 1.17563741e+01 ERR 7 3.74323329e+01 -3.33692450e+01 -7.27738215e+00 | 6.73646618e+01 -6.01104730e+01 -1.31676381e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -833.292022966 2^p V(r_1,...,r_N) = -2665.95927497 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 3.20539044e+01 -4.23165215e+01 -1.11275812e+01 | 9.50614598e+01 -1.37148004e+02 -4.55443130e+01 ERR 1 -5.53382852e+01 3.86921226e+01 -2.10719875e+01 | -1.74537809e+02 9.26815018e+01 -1.00404342e+02 ERR 2 -2.55700464e+01 -2.89445494e+01 6.83831465e+00 | -1.00798216e+02 -1.14322027e+02 2.68978547e+01 ERR 3 5.09256240e+01 5.36911893e+01 3.50458557e+01 | 1.80274564e+02 1.58788529e+02 1.19050801e+02 ERR 4 4.00411237e+01 -5.29857444e+01 -1.38930562e+01 | 9.50614598e+01 -1.37148004e+02 -4.55443130e+01 ERR 5 -5.94617277e+01 3.16088513e+01 -3.42644961e+01 | -1.74537809e+02 9.26815018e+01 -1.00404342e+02 ERR 6 -3.17982755e+01 -3.61038373e+01 8.50392758e+00 | -1.00798216e+02 -1.14322027e+02 2.68978547e+01 ERR 7 5.99208230e+01 4.26328760e+01 4.97239482e+01 | 1.80274564e+02 1.58788529e+02 1.19050801e+02 ERR 8 1.93823576e+01 -3.27227276e+01 -1.45918018e+01 | 9.50614598e+01 -1.37148004e+02 -4.55443130e+01 ERR 9 -4.34375940e+01 2.30679833e+01 -2.49467464e+01 | -1.74537809e+02 9.26815018e+01 -1.00404342e+02 ERR 10 -3.00768177e+01 -3.40701636e+01 8.00144898e+00 | -1.00798216e+02 -1.14322027e+02 2.68978547e+01 ERR 11 5.27954163e+01 5.66655825e+01 2.46475816e+01 | 1.80274564e+02 1.58788529e+02 1.19050801e+02 ERR 12 2.41955078e+01 -4.10088176e+01 -1.82160524e+01 | 9.50614598e+01 -1.37148004e+02 -4.55443130e+01 ERR 13 -5.37512391e+01 1.92535909e+01 -4.16985413e+01 | -1.74537809e+02 9.26815018e+01 -1.00404342e+02 ERR 14 -3.74589853e+01 -4.25417193e+01 9.98308632e+00 | -1.00798216e+02 -1.14322027e+02 2.68978547e+01 ERR 15 5.75782141e+01 4.50818849e+01 3.70660998e+01 | 1.80274564e+02 1.58788529e+02 1.19050801e+02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -73.2184388725 2^p V(r_1,...,r_N) = -130.485751663 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 4.59040475e+01 -3.55603720e+01 4.85702717e+00 | 9.18182710e+01 -7.11058470e+01 9.72099702e+00 ERR 1 -9.68484320e+01 4.53113585e+01 5.15255692e+01 | -1.67848514e+02 6.90237755e+01 9.75073552e+01 ERR 2 -6.90568144e+00 -1.62253915e+01 -8.20080276e+00 | -1.38342694e+01 -3.24490022e+01 -1.64074177e+01 ERR 3 4.81187738e+01 1.94025090e+01 -4.73521338e+01 | 8.98645119e+01 3.45310737e+01 -9.08209346e+01 ERR 4 5.73913151e+01 -4.44339224e+01 6.07914373e+00 | 9.18182710e+01 -7.11058470e+01 9.72099702e+00 ERR 5 -9.03546481e+01 3.27786923e+01 5.62697714e+01 | -1.67848514e+02 6.90237755e+01 9.75073552e+01 ERR 6 -8.65613816e+00 -2.02782536e+01 -1.02578611e+01 | -1.38342694e+01 -3.24490022e+01 -1.64074177e+01 ERR 7 5.13507633e+01 1.90053797e+01 -5.29207138e+01 | 8.98645119e+01 3.45310737e+01 -9.08209346e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.193320874829 2^p V(r_1,...,r_N) = -0.341754899756 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 -2.69717913e-02 -2.24986260e-02 9.04077624e-03 | -5.00048083e-02 -4.17629915e-02 2.55886935e-02 ERR 1 2.79292397e-02 2.34322775e-02 -1.48205648e-02 | 4.85737564e-02 4.07443678e-02 -1.69740927e-02 ERR 2 1.61944907e-02 -1.63645065e-02 -2.54679618e-02 | 2.62919123e-02 -2.63206274e-02 -4.11391452e-02 ERR 3 -1.29609701e-02 1.42352236e-02 1.59942181e-02 | -2.48608605e-02 2.73392511e-02 3.25245444e-02 ERR 4 -2.92061115e-02 -2.44197447e-02 1.93715874e-02 | -5.00048083e-02 -4.17629915e-02 2.55886935e-02 ERR 5 2.66374976e-02 2.23351090e-02 -4.57643748e-03 | 4.85737564e-02 4.07443678e-02 -1.69740927e-02 ERR 6 1.33093566e-02 -1.31620650e-02 -2.04645881e-02 | 2.62919123e-02 -2.63206274e-02 -4.11391452e-02 ERR 7 -1.49317116e-02 1.64423319e-02 2.09229705e-02 | -2.48608605e-02 2.73392511e-02 3.25245444e-02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -2097.00608926 2^p V(r_1,...,r_N) = -12261.1371548 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 2.81599737e+02 2.51627412e+02 6.70265291e+02 | 1.41016364e+03 1.66985853e+03 3.81897011e+03 ERR 1 3.52832306e+02 -4.52813261e+02 -9.91579874e+01 | 1.79653455e+03 -2.34352074e+03 -4.78406266e+02 ERR 2 -5.48260080e+02 1.03184667e+02 -6.12908406e+02 | -3.14249595e+03 6.17181972e+02 -3.45171403e+03 ERR 3 -1.91744055e+01 9.63550650e+00 2.78699187e+01 | -6.42022434e+01 5.64802396e+01 1.11150184e+02 ERR 4 2.81511727e+02 2.51624058e+02 6.70447906e+02 | 1.41016364e+03 1.66985853e+03 3.81897011e+03 ERR 5 3.52406491e+02 -4.52416872e+02 -9.87944002e+01 | 1.79653455e+03 -2.34352074e+03 -4.78406266e+02 ERR 6 -5.48794327e+02 1.02598737e+02 -6.13377844e+02 | -3.14249595e+03 6.17181972e+02 -3.45171403e+03 ERR 7 -1.91075332e+01 1.01804322e+01 2.78124716e+01 | -6.42022434e+01 5.64802396e+01 1.11150184e+02 ERR 8 1.90932003e+02 3.29735348e+02 6.33975835e+02 | 1.41016364e+03 1.66985853e+03 3.81897011e+03 ERR 9 2.72787864e+02 -3.62748839e+02 -6.95448320e+01 | 1.79653455e+03 -2.34352074e+03 -4.78406266e+02 ERR 10 -5.24186786e+02 1.13264598e+02 -5.62197641e+02 | -3.14249595e+03 6.17181972e+02 -3.45171403e+03 ERR 11 -5.72588944e+00 7.74051652e+00 1.26636240e+01 | -6.42022434e+01 5.64802396e+01 1.11150184e+02 ERR 12 1.90889257e+02 3.29725399e+02 6.34203991e+02 | 1.41016364e+03 1.66985853e+03 3.81897011e+03 ERR 13 2.72399055e+02 -3.62420575e+02 -6.92558504e+01 | 1.79653455e+03 -2.34352074e+03 -4.78406266e+02 ERR 14 -5.24811023e+02 1.12515446e+02 -5.62786345e+02 | -3.14249595e+03 6.17181972e+02 -3.45171403e+03 ERR 15 -5.70545852e+00 8.18070123e+00 1.26204211e+01 | -6.42022434e+01 5.64802396e+01 1.11150184e+02 ERR 16 2.82196117e+02 2.51681881e+02 6.70811164e+02 | 1.41016364e+03 1.66985853e+03 3.81897011e+03 ERR 17 3.52652489e+02 -4.51351257e+02 -9.81688684e+01 | 1.79653455e+03 -2.34352074e+03 -4.78406266e+02 ERR 18 -5.49589499e+02 1.00799331e+02 -6.14541343e+02 | -3.14249595e+03 6.17181972e+02 -3.45171403e+03 ERR 19 -1.78502241e+01 1.13056194e+01 2.72033647e+01 | -6.42022434e+01 5.64802396e+01 1.11150184e+02 ERR 20 2.82092207e+02 2.51678758e+02 6.70983004e+02 | 1.41016364e+03 1.66985853e+03 3.81897011e+03 ERR 21 3.52212736e+02 -4.50955512e+02 -9.77889123e+01 | 1.79653455e+03 -2.34352074e+03 -4.78406266e+02 ERR 22 -5.50111844e+02 1.00213295e+02 -6.15001172e+02 | -3.14249595e+03 6.17181972e+02 -3.45171403e+03 ERR 23 -1.77650670e+01 1.18502037e+01 2.71308405e+01 | -6.42022434e+01 5.64802396e+01 1.11150184e+02 ERR 24 1.91675139e+02 3.29789037e+02 6.34727667e+02 | 1.41016364e+03 1.66985853e+03 3.81897011e+03 ERR 25 2.72646879e+02 -3.61574198e+02 -6.87874883e+01 | 1.79653455e+03 -2.34352074e+03 -4.78406266e+02 ERR 26 -5.25851177e+02 1.10270585e+02 -5.64193694e+02 | -3.14249595e+03 6.17181972e+02 -3.45171403e+03 ERR 27 -4.66791459e+00 9.09167566e+00 1.20788482e+01 | -6.42022434e+01 5.64802396e+01 1.11150184e+02 ERR 28 1.91615230e+02 3.29779031e+02 6.34944179e+02 | 1.41016364e+03 1.66985853e+03 3.81897011e+03 ERR 29 2.72245340e+02 -3.61245546e+02 -6.84835970e+01 | 1.79653455e+03 -2.34352074e+03 -4.78406266e+02 ERR 30 -5.26462581e+02 1.09521169e+02 -5.64771981e+02 | -3.14249595e+03 6.17181972e+02 -3.45171403e+03 ERR 31 -4.63077028e+00 9.53265293e+00 1.20218377e+01 | -6.42022434e+01 5.64802396e+01 1.11150184e+02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -2.77583430452 2^p V(r_1,...,r_N) = -8.83904545844 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 1.01508508e-02 4.86336575e-02 8.13807333e-02 | -1.72121561e-02 1.10565492e-01 2.65739953e-01 ERR 1 1.51326100e-02 -1.25192779e-02 8.15843487e-02 | -7.07885180e-03 -9.48231318e-02 2.52142628e-01 ERR 2 -7.79933598e-03 1.33379800e-02 -8.09745497e-02 | -7.92351117e-02 -3.40773774e-03 -2.63189196e-01 ERR 3 5.04325760e-02 1.30651187e-02 -8.16045510e-02 | 1.03526120e-01 -1.23346220e-02 -2.54693385e-01 ERR 4 -2.06017954e-02 5.20338649e-02 8.61828626e-02 | -1.72121561e-02 1.10565492e-01 2.65739953e-01 ERR 5 -1.79509006e-02 -1.10660062e-02 7.79912027e-02 | -7.07885180e-03 -9.48231318e-02 2.52142628e-01 ERR 6 -3.93935009e-02 1.38752315e-02 -7.99309036e-02 | -7.92351117e-02 -3.40773774e-03 -2.63189196e-01 ERR 7 1.60752404e-02 1.42056607e-02 -8.17076698e-02 | 1.03526120e-01 -1.23346220e-02 -2.54693385e-01 ERR 8 9.29664792e-03 1.75576872e-02 8.08866331e-02 | -1.72121561e-02 1.10565492e-01 2.65739953e-01 ERR 9 1.40120283e-02 -4.86679674e-02 8.04490928e-02 | -7.07885180e-03 -9.48231318e-02 2.52142628e-01 ERR 10 -8.95703111e-03 -1.73419141e-02 -8.55691604e-02 | -7.92351117e-02 -3.40773774e-03 -2.63189196e-01 ERR 11 4.75193114e-02 -2.05965565e-02 -7.83020573e-02 | 1.03526120e-01 -1.23346220e-02 -2.54693385e-01 ERR 12 -2.22034462e-02 1.94018058e-02 8.56356300e-02 | -1.72121561e-02 1.10565492e-01 2.65739953e-01 ERR 13 -1.81722924e-02 -4.55511848e-02 7.68798223e-02 | -7.07885180e-03 -9.48231318e-02 2.52142628e-01 ERR 14 -4.20699231e-02 -1.58984588e-02 -8.44569383e-02 | -7.92351117e-02 -3.40773774e-03 -2.63189196e-01 ERR 15 1.45289608e-02 -2.04696405e-02 -7.84444953e-02 | 1.03526120e-01 -1.23346220e-02 -2.54693385e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -2.8742366311 2^p V(r_1,...,r_N) = -9.14803639287 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 2.63835556e-02 8.14223518e-02 3.94912417e-02 | 3.35750379e-02 2.61803825e-01 7.77932515e-02 ERR 1 -2.67144724e-02 -7.60073229e-02 8.68367114e-03 | -1.42114276e-01 -2.53509708e-01 -2.04147934e-02 ERR 2 4.24276123e-02 8.23884768e-02 9.93989614e-03 | 8.05859095e-02 2.43521606e-01 -2.40602496e-02 ERR 3 2.61061473e-02 -7.81238319e-02 6.56379124e-03 | 2.79533290e-02 -2.51815723e-01 -3.33182085e-02 ERR 4 -6.30971035e-03 8.26018922e-02 4.17031292e-02 | 3.35750379e-02 2.61803825e-01 7.77932515e-02 ERR 5 -5.82652309e-02 -7.84853626e-02 9.65147092e-03 | -1.42114276e-01 -2.53509708e-01 -2.04147934e-02 ERR 6 1.22501208e-02 7.41989440e-02 9.33802004e-03 | 8.05859095e-02 2.43521606e-01 -2.40602496e-02 ERR 7 -8.64843650e-03 -8.24755105e-02 7.20866719e-03 | 2.79533290e-02 -2.51815723e-01 -3.33182085e-02 ERR 8 2.70120365e-02 8.20065825e-02 6.92288013e-03 | 3.35750379e-02 2.61803825e-01 7.77932515e-02 ERR 9 -2.95584797e-02 -8.07624956e-02 -2.36970128e-02 | -1.42114276e-01 -2.53509708e-01 -2.04147934e-02 ERR 10 3.89227936e-02 7.88968628e-02 -2.48443785e-02 | 8.05859095e-02 2.43521606e-01 -2.40602496e-02 ERR 11 2.45969065e-02 -7.59809128e-02 -2.62827761e-02 | 2.79533290e-02 -2.51815723e-01 -3.33182085e-02 ERR 12 -6.74465340e-03 8.29916285e-02 8.02881894e-03 | 3.35750379e-02 2.61803825e-01 7.77932515e-02 ERR 13 -6.28372656e-02 -8.35203148e-02 -2.22522237e-02 | -1.42114276e-01 -2.53509708e-01 -2.04147934e-02 ERR 14 1.00576533e-02 7.11580536e-02 -2.29590936e-02 | 8.05859095e-02 2.43521606e-01 -2.40602496e-02 ERR 15 -8.67857705e-03 -8.03090411e-02 -2.74961019e-02 | 2.79533290e-02 -2.51815723e-01 -3.33182085e-02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = 74.2669739757 2^p V(r_1,...,r_N) = 133.671828133 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 -6.29129633e+01 -4.85342564e+01 -3.03095136e+01 | -1.13101308e+02 -8.73782224e+01 -5.45689066e+01 ERR 1 3.77273752e+01 8.39188879e+01 -4.20374721e+01 | 6.80822978e+01 1.51043834e+02 -7.56405120e+01 ERR 2 6.38881919e+01 -7.03787928e+01 3.81847508e+01 | 1.15244247e+02 -1.26650457e+02 6.87315621e+01 ERR 3 -3.91195947e+01 3.49729359e+01 3.41361373e+01 | -7.02252369e+01 6.29848453e+01 6.14778564e+01 ERR 4 -6.27347587e+01 -4.85548536e+01 -3.03241910e+01 | -1.13101308e+02 -8.73782224e+01 -5.45689066e+01 ERR 5 3.78999372e+01 8.39086727e+01 -4.20105034e+01 | 6.80822978e+01 1.51043834e+02 -7.56405120e+01 ERR 6 6.41331214e+01 -7.03473535e+01 3.81837414e+01 | 1.15244247e+02 -1.26650457e+02 6.87315621e+01 ERR 7 -3.88813089e+01 3.50147599e+01 3.41770505e+01 | -7.02252369e+01 6.29848453e+01 6.14778564e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -13.5479393546 2^p V(r_1,...,r_N) = -43.5271620666 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 2.81986434e+01 -2.37043259e+01 3.92611796e+01 | 8.97415784e+01 -8.49868472e+01 1.31919241e+02 ERR 1 -3.40244000e-02 2.19146688e-03 6.45448126e-02 | -1.10743771e-01 -4.68238744e-02 1.57736896e-01 ERR 2 -2.74087691e+01 -7.55543300e-02 -2.10007503e+01 | -8.68859208e+01 -7.46381499e-01 -6.62901041e+01 ERR 3 -9.57684644e-01 2.98040182e+01 -2.28215248e+01 | -2.74491382e+00 8.57800525e+01 -6.57868734e+01 ERR 4 2.70674549e+01 -2.93750933e+01 4.25554873e+01 | 8.97415784e+01 -8.49868472e+01 1.31919241e+02 ERR 5 -3.67667143e-02 -2.44446718e-02 5.16530485e-02 | -1.10743771e-01 -4.68238744e-02 1.57736896e-01 ERR 6 -2.60809357e+01 -4.23072812e-01 -1.97415220e+01 | -8.68859208e+01 -7.46381499e-01 -6.62901041e+01 ERR 7 -7.53713594e-01 2.38090110e+01 -1.82564090e+01 | -2.74491382e+00 8.57800525e+01 -6.57868734e+01 ERR 8 2.82038895e+01 -2.37116528e+01 3.92403362e+01 | 8.97415784e+01 -8.49868472e+01 1.31919241e+02 ERR 9 -3.19656603e-02 -3.66438489e-03 4.79852334e-02 | -1.10743771e-01 -4.68238744e-02 1.57736896e-01 ERR 10 -2.74072201e+01 -7.48328406e-02 -2.10367170e+01 | -8.68859208e+01 -7.46381499e-01 -6.62901041e+01 ERR 11 -9.60742737e-01 2.98037498e+01 -2.28608138e+01 | -2.74491382e+00 8.57800525e+01 -6.57868734e+01 ERR 12 2.70740873e+01 -2.93847790e+01 4.25361608e+01 | 8.97415784e+01 -8.49868472e+01 1.31919241e+02 ERR 13 -3.60107158e-02 -3.10355473e-02 3.36239253e-02 | -1.10743771e-01 -4.68238744e-02 1.57736896e-01 ERR 14 -2.60793584e+01 -4.21137410e-01 -1.97798776e+01 | -8.68859208e+01 -7.46381499e-01 -6.62901041e+01 ERR 15 -7.56883456e-01 2.38106225e+01 -1.82933564e+01 | -2.74491382e+00 8.57800525e+01 -6.57868734e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = 105.565864275 2^p V(r_1,...,r_N) = 190.022303124 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 -5.19875575e+01 -1.32606803e+02 -9.91750566e+01 | -9.35798713e+01 -2.38668195e+02 -1.78519358e+02 ERR 1 2.22014251e+01 1.20556766e+02 -3.87767415e+01 | 3.99610634e+01 2.17024936e+02 -6.98002878e+01 ERR 2 6.27415639e+01 2.49272000e+00 9.96237610e+00 | 1.12934165e+02 4.48358546e+00 1.79318198e+01 ERR 3 -3.29528717e+01 9.53235718e+00 1.27994357e+02 | -5.93153574e+01 1.71596731e+01 2.30387826e+02 ERR 4 -5.19902904e+01 -1.32575813e+02 -9.91802354e+01 | -9.35798713e+01 -2.38668195e+02 -1.78519358e+02 ERR 5 2.21999764e+01 1.20578750e+02 -3.87788370e+01 | 3.99610634e+01 2.17024936e+02 -6.98002878e+01 ERR 6 6.27407364e+01 2.48880172e+00 9.96189637e+00 | 1.12934165e+02 4.48358546e+00 1.79318198e+01 ERR 7 -3.29529823e+01 9.53322092e+00 1.27992241e+02 | -5.93153574e+01 1.71596731e+01 2.30387826e+02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = 149.846257207 2^p V(r_1,...,r_N) = 269.726512697 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 -1.24106954e+02 -8.72616279e+01 -9.79631664e+01 | -2.23393566e+02 -1.57073263e+02 -1.76322692e+02 ERR 1 7.94904969e+01 6.94830905e+01 -6.82827648e+01 | 1.43089704e+02 1.25071893e+02 -1.22884520e+02 ERR 2 1.17480849e+02 -9.70836819e+01 7.97855078e+01 | 2.11465844e+02 -1.74748217e+02 1.43629069e+02 ERR 3 -7.28715533e+01 1.14862621e+02 8.64136834e+01 | -1.31161982e+02 2.06749587e+02 1.55578144e+02 ERR 4 -1.24108175e+02 -8.72644741e+01 -9.79485982e+01 | -2.23393566e+02 -1.57073263e+02 -1.76322692e+02 ERR 5 7.94988472e+01 6.94859040e+01 -6.82512474e+01 | 1.43089704e+02 1.25071893e+02 -1.22884520e+02 ERR 6 1.17481143e+02 -9.70812415e+01 7.98001413e+01 | 2.11465844e+02 -1.74748217e+02 1.43629069e+02 ERR 7 -7.28646539e+01 1.14859410e+02 8.64464443e+01 | -1.31161982e+02 2.06749587e+02 1.55578144e+02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTT (Configuration in file "config-He-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)) = 123.24634457 2^p V(r_1,...,r_N) = 710.083608381 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 9.26153797e+00 -2.33053106e+01 -3.05825909e+01 | 6.54722675e+01 -1.34895536e+02 -1.81308712e+02 ERR 1 -2.53911832e+01 -1.81087676e+00 8.39156053e+00 | -1.33606796e+02 -1.08337775e+01 5.87134806e+01 ERR 2 -1.28353115e+01 1.91370492e+01 2.91911388e+00 | -6.55706967e+01 1.16785412e+02 1.73284148e+01 ERR 3 2.18786999e+01 3.55895747e+00 1.75062027e+01 | 1.33705225e+02 2.89439014e+01 1.05266817e+02 ERR 4 1.32828483e+01 -2.47142154e+01 -3.11503938e+01 | 6.54722675e+01 -1.34895536e+02 -1.81308712e+02 ERR 5 -1.93814253e+01 -3.38278709e+00 8.31022635e+00 | -1.33606796e+02 -1.08337775e+01 5.87134806e+01 ERR 6 -8.44327181e+00 1.74685782e+01 1.55718475e+00 | -6.55706967e+01 1.16785412e+02 1.73284148e+01 ERR 7 2.93181884e+01 1.05026902e+00 1.59161420e+01 | 1.33705225e+02 2.89439014e+01 1.05266817e+02 ERR 8 9.62268354e+00 -2.14768013e+01 -3.15109528e+01 | 6.54722675e+01 -1.34895536e+02 -1.81308712e+02 ERR 9 -2.53602369e+01 1.27939251e+00 7.05213460e+00 | -1.33606796e+02 -1.08337775e+01 5.87134806e+01 ERR 10 -1.54953942e+01 2.58348010e+01 1.14251512e+00 | -6.55706967e+01 1.16785412e+02 1.73284148e+01 ERR 11 2.03188996e+01 7.99940089e+00 1.66642377e+01 | 1.33705225e+02 2.89439014e+01 1.05266817e+02 ERR 12 1.37237839e+01 -2.27888407e+01 -3.20560185e+01 | 6.54722675e+01 -1.34895536e+02 -1.81308712e+02 ERR 13 -1.94283600e+01 -3.87962104e-01 6.94829616e+00 | -1.33606796e+02 -1.08337775e+01 5.87134806e+01 ERR 14 -1.04757663e+01 2.35761327e+01 -2.56379274e-01 | -6.55706967e+01 1.16785412e+02 1.73284148e+01 ERR 15 2.71283495e+01 6.07907211e+00 1.51107066e+01 | 1.33705225e+02 2.89439014e+01 1.05266817e+02 ERR 16 9.26786504e+00 -2.33617092e+01 -3.02298592e+01 | 6.54722675e+01 -1.34895536e+02 -1.81308712e+02 ERR 17 -2.75768378e+01 -4.05514880e+00 1.46095655e+01 | -1.33606796e+02 -1.08337775e+01 5.87134806e+01 ERR 18 -1.25392956e+01 1.75488078e+01 5.58104688e+00 | -6.55706967e+01 1.16785412e+02 1.73284148e+01 ERR 19 1.99002611e+01 3.38964819e+00 2.02926418e+01 | 1.33705225e+02 2.89439014e+01 1.05266817e+02 ERR 20 1.33131647e+01 -2.47642705e+01 -3.07730911e+01 | 6.54722675e+01 -1.34895536e+02 -1.81308712e+02 ERR 21 -2.10352132e+01 -5.61204395e+00 1.38994339e+01 | -1.33606796e+02 -1.08337775e+01 5.87134806e+01 ERR 22 -8.16810985e+00 1.58740798e+01 4.19351596e+00 | -6.55706967e+01 1.16785412e+02 1.73284148e+01 ERR 23 2.68042063e+01 8.65441480e-01 1.93322065e+01 | 1.33705225e+02 2.89439014e+01 1.05266817e+02 ERR 24 9.62980022e+00 -2.15275914e+01 -3.11523112e+01 | 6.54722675e+01 -1.34895536e+02 -1.81308712e+02 ERR 25 -2.76065576e+01 -4.51698879e-01 1.27387595e+01 | -1.33606796e+02 -1.08337775e+01 5.87134806e+01 ERR 26 -1.51393437e+01 2.37313004e+01 4.33334520e+00 | -6.55706967e+01 1.16785412e+02 1.73284148e+01 ERR 27 1.83397616e+01 7.82614513e+00 1.94470472e+01 | 1.33705225e+02 2.89439014e+01 1.05266817e+02 ERR 28 1.37548389e+01 -2.28334686e+01 -3.16731182e+01 | 6.54722675e+01 -1.34895536e+02 -1.81308712e+02 ERR 29 -2.11421323e+01 -2.10324483e+00 1.20055995e+01 | -1.33606796e+02 -1.08337775e+01 5.87134806e+01 ERR 30 -1.01398584e+01 2.14660380e+01 2.90946759e+00 | -6.55706967e+01 1.16785412e+02 1.73284148e+01 ERR 31 2.46134085e+01 5.89085615e+00 1.85237649e+01 | 1.33705225e+02 2.89439014e+01 1.05266817e+02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTF (Configuration in file "config-He-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)) = 19.2647344238 2^p V(r_1,...,r_N) = 61.999089996 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 -7.78264101e+00 1.19984786e+00 -1.04248109e+01 | -2.56494092e+01 5.06044641e+00 -3.42374034e+01 ERR 1 3.22825599e+00 -2.11156398e+00 -2.32400294e+00 | 9.97758617e+00 -5.38247124e+00 -7.34274143e+00 ERR 2 1.59912760e+01 9.87670035e+00 8.73698363e+00 | 5.49155439e+01 3.65572872e+01 2.79045490e+01 ERR 3 -1.33625088e+01 -1.29670640e+01 4.56006714e+00 | -3.92437208e+01 -3.62352623e+01 1.36755958e+01 ERR 4 -7.68095760e+00 1.25841668e+00 -1.04346597e+01 | -2.56494092e+01 5.06044641e+00 -3.42374034e+01 ERR 5 3.40747474e+00 -2.02627709e+00 -2.28400362e+00 | 9.97758617e+00 -5.38247124e+00 -7.34274143e+00 ERR 6 1.59793940e+01 9.87092231e+00 8.73586842e+00 | 5.49155439e+01 3.65572872e+01 2.79045490e+01 ERR 7 -1.33158604e+01 -1.29666970e+01 4.61380709e+00 | -3.92437208e+01 -3.62352623e+01 1.36755958e+01 ERR 8 -8.19395613e+00 1.94868282e+00 -1.07335076e+01 | -2.56494092e+01 5.06044641e+00 -3.42374034e+01 ERR 9 2.79308704e+00 -1.37715975e+00 -2.26071122e+00 | 9.97758617e+00 -5.38247124e+00 -7.34274143e+00 ERR 10 1.81581941e+01 1.30510323e+01 8.45720439e+00 | 5.49155439e+01 3.65572872e+01 2.79045490e+01 ERR 11 -1.11473757e+01 -9.75892035e+00 3.90600230e+00 | -3.92437208e+01 -3.62352623e+01 1.36755958e+01 ERR 12 -8.06868264e+00 2.02684339e+00 -1.07453172e+01 | -2.56494092e+01 5.06044641e+00 -3.42374034e+01 ERR 13 2.94861423e+00 -1.31108881e+00 -2.21863496e+00 | 9.97758617e+00 -5.38247124e+00 -7.34274143e+00 ERR 14 1.81474475e+01 1.30441370e+01 8.45604886e+00 | 5.49155439e+01 3.65572872e+01 2.79045490e+01 ERR 15 -1.11017613e+01 -9.75781172e+00 3.95966634e+00 | -3.92437208e+01 -3.62352623e+01 1.36755958e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFT (Configuration in file "config-He-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)) = 25.0607700137 2^p V(r_1,...,r_N) = 80.6028185454 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 1.71984955e+01 -7.20057192e+00 -2.30825695e+01 | 6.33481309e+01 -2.30938972e+01 -8.03593602e+01 ERR 1 1.76821225e+00 3.40429470e+00 -3.03118560e+00 | 6.49061761e+00 1.06610273e+01 -9.31205892e+00 ERR 2 -2.26983156e+01 -5.53457643e+00 2.17117566e+01 | -6.42225537e+01 -1.69663103e+01 6.33155735e+01 ERR 3 -1.89604071e+00 9.03792321e+00 7.96783249e+00 | -5.61619473e+00 2.93991802e+01 2.63558457e+01 ERR 4 2.24907914e+01 -7.01106784e+00 -2.69789112e+01 | 6.33481309e+01 -2.30938972e+01 -8.03593602e+01 ERR 5 2.05354123e+00 3.16671465e+00 -2.95903670e+00 | 6.49061761e+00 1.06610273e+01 -9.31205892e+00 ERR 6 -1.75306152e+01 -5.02240445e+00 1.77819524e+01 | -6.42225537e+01 -1.69663103e+01 6.33155735e+01 ERR 7 -1.73517825e+00 9.12591907e+00 8.00026614e+00 | -5.61619473e+00 2.93991802e+01 2.63558457e+01 ERR 8 1.72021290e+01 -7.22549859e+00 -2.30542404e+01 | 6.33481309e+01 -2.30938972e+01 -8.03593602e+01 ERR 9 1.93609812e+00 3.44450543e+00 -2.76398708e+00 | 6.49061761e+00 1.06610273e+01 -9.31205892e+00 ERR 10 -2.26886100e+01 -5.50949588e+00 2.17353841e+01 | -6.42225537e+01 -1.69663103e+01 6.33155735e+01 ERR 11 -1.72815635e+00 9.03132760e+00 8.23857274e+00 | -5.61619473e+00 2.93991802e+01 2.63558457e+01 ERR 12 2.24962524e+01 -7.03585335e+00 -2.69481262e+01 | 6.33481309e+01 -2.30938972e+01 -8.03593602e+01 ERR 13 2.22570937e+00 3.20670319e+00 -2.69572300e+00 | 6.49061761e+00 1.06610273e+01 -9.31205892e+00 ERR 14 -1.75227086e+01 -4.99751797e+00 1.78029386e+01 | -6.42225537e+01 -1.69663103e+01 6.33155735e+01 ERR 15 -1.57160469e+00 9.11959857e+00 8.27507667e+00 | -5.61619473e+00 2.93991802e+01 2.63558457e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFF (Configuration in file "config-He-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.836772446665 2^p V(r_1,...,r_N) = 1.4975441139 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 -9.08494453e-02 -1.25493816e-01 -6.66627024e-02 | -1.64681199e-01 -2.26845340e-01 -1.20249996e-01 ERR 1 -4.16701521e-01 6.12203045e-01 -1.72801108e+00 | -5.93789887e-01 1.11438857e+00 -2.97490751e+00 ERR 2 -3.46513702e-01 -1.35043042e+00 1.06072041e+00 | -4.96840727e-01 -2.32010478e+00 1.88232728e+00 ERR 3 5.71124255e-01 7.40744054e-01 6.25498287e-01 | 1.25531181e+00 1.43256155e+00 1.21283022e+00 ERR 4 -9.20047277e-02 -1.26631284e-01 -6.69377622e-02 | -1.64681199e-01 -2.26845340e-01 -1.20249996e-01 ERR 5 -2.60658574e-01 6.24596124e-01 -1.59246164e+00 | -5.93789887e-01 1.11438857e+00 -2.97490751e+00 ERR 6 -2.19860658e-01 -1.23973325e+00 1.03370961e+00 | -4.96840727e-01 -2.32010478e+00 1.88232728e+00 ERR 7 8.55464372e-01 8.64745550e-01 7.34144873e-01 | 1.25531181e+00 1.43256155e+00 1.21283022e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTT (Configuration in file "config-He-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36.867899369 2^p V(r_1,...,r_N) = 118.198079486 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 -6.89822789e+00 -1.87713093e+01 1.70814278e+01 | -2.34342516e+01 -6.63319661e+01 6.19526071e+01 ERR 1 2.93147496e+00 2.30586851e+01 2.32995515e+01 | 9.02155027e+00 8.17509295e+01 8.41831793e+01 ERR 2 9.19357822e+00 -2.69014338e+01 -3.01133403e+01 | 2.75914737e+01 -7.84428930e+01 -8.62141549e+01 ERR 3 -4.15306961e+00 2.15554920e+01 -2.09070307e+01 | -1.31787724e+01 6.30239296e+01 -5.99216316e+01 ERR 4 -6.90583230e+00 -1.87244332e+01 1.71156064e+01 | -2.34342516e+01 -6.63319661e+01 6.19526071e+01 ERR 5 2.92494977e+00 2.30704165e+01 2.32827833e+01 | 9.02155027e+00 8.17509295e+01 8.41831793e+01 ERR 6 9.19625009e+00 -2.68930066e+01 -3.01310282e+01 | 2.75914737e+01 -7.84428930e+01 -8.62141549e+01 ERR 7 -4.15254910e+00 2.16065954e+01 -2.08623316e+01 | -1.31787724e+01 6.30239296e+01 -5.99216316e+01 ERR 8 -7.64274965e+00 -2.26503203e+01 2.16344155e+01 | -2.34342516e+01 -6.63319661e+01 6.19526071e+01 ERR 9 2.60776924e+00 2.79286826e+01 2.93606555e+01 | 9.02155027e+00 8.17509295e+01 8.41831793e+01 ERR 10 7.97111965e+00 -2.20612931e+01 -2.37944477e+01 | 2.75914737e+01 -7.84428930e+01 -8.62141549e+01 ERR 11 -3.99895769e+00 1.77233587e+01 -1.66056533e+01 | -1.31787724e+01 6.30239296e+01 -5.99216316e+01 ERR 12 -7.65034082e+00 -2.25906723e+01 2.16769476e+01 | -2.34342516e+01 -6.63319661e+01 6.19526071e+01 ERR 13 2.60147174e+00 2.79451163e+01 2.93409110e+01 | 9.02155027e+00 8.17509295e+01 8.41831793e+01 ERR 14 7.97349408e+00 -2.20573228e+01 -2.38090910e+01 | 2.75914737e+01 -7.84428930e+01 -8.62141549e+01 ERR 15 -3.99838069e+00 1.77614449e+01 -1.65693759e+01 | -1.31787724e+01 6.30239296e+01 -5.99216316e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTF (Configuration in file "config-He-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.26004107583 2^p V(r_1,...,r_N) = 2.25969785105 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 -1.31895587e+00 -3.45110887e-01 -1.26412719e+00 | -2.36747161e+00 -4.34336336e-01 -2.42738253e+00 ERR 1 1.64304403e+00 1.21281423e+00 -9.00940123e-01 | 2.93315533e+00 2.22177138e+00 -1.61522773e+00 ERR 2 5.32299213e-01 -2.90578749e-01 9.04977453e-01 | 9.87032579e-01 -4.92507017e-01 1.63903258e+00 ERR 3 -9.00610807e-01 -8.49339686e-01 1.43732755e+00 | -1.55271630e+00 -1.29492803e+00 2.40357768e+00 ERR 4 -1.31060943e+00 -1.11258482e-01 -1.45402847e+00 | -2.36747161e+00 -4.34336336e-01 -2.42738253e+00 ERR 5 1.61866145e+00 1.25124552e+00 -8.94424828e-01 | 2.93315533e+00 2.22177138e+00 -1.61522773e+00 ERR 6 5.68373954e-01 -2.52122209e-01 9.17519742e-01 | 9.87032579e-01 -4.92507017e-01 1.63903258e+00 ERR 7 -8.32202531e-01 -6.15649738e-01 1.25369586e+00 | -1.55271630e+00 -1.29492803e+00 2.40357768e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FFT (Configuration in file "config-He-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)) = 13.3275520963 2^p V(r_1,...,r_N) = 23.9847204646 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 -1.44548952e+01 -8.74344222e+00 -2.64878626e+01 | -2.60849042e+01 -1.57425352e+01 -4.75200347e+01 ERR 1 9.59339619e+00 4.97496341e+00 -7.43130531e+00 | 1.72732911e+01 8.96624362e+00 -1.33594853e+01 ERR 2 1.73240524e+01 -3.97770276e+00 2.41680114e+01 | 3.11016650e+01 -7.15081429e+00 4.37135425e+01 ERR 3 -1.23865874e+01 7.73757630e+00 9.53187164e+00 | -2.22900520e+01 1.39271059e+01 1.71659775e+01 ERR 4 -1.45374777e+01 -8.74880022e+00 -2.62898696e+01 | -2.60849042e+01 -1.57425352e+01 -4.75200347e+01 ERR 5 9.59983498e+00 4.98904971e+00 -7.40991202e+00 | 1.72732911e+01 8.96624362e+00 -1.33594853e+01 ERR 6 1.72424022e+01 -3.96862529e+00 2.43789046e+01 | 3.11016650e+01 -7.15081429e+00 4.37135425e+01 ERR 7 -1.23807255e+01 7.73698107e+00 9.54016188e+00 | -2.22900520e+01 1.39271059e+01 1.71659775e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTT (Configuration in file "config-Xe-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)) = 10914553.5479 2^p V(r_1,...,r_N) = 62935884.6858 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 7.16789312e+05 2.23357771e+05 -1.18547040e+06 | 5.11521161e+06 1.79421409e+06 -7.32122195e+06 ERR 1 4.35783521e+05 -8.31548531e+05 -1.05099065e+05 | 3.28270060e+06 -4.07190265e+06 3.39286341e+05 ERR 2 7.22620352e+05 2.04948599e+06 1.09142943e+06 | 6.04476327e+06 1.36501447e+07 6.01853105e+06 ERR 3 -2.75503392e+06 -2.26549830e+06 1.05855253e+05 | -1.44426755e+07 -1.13724561e+07 9.63404567e+05 ERR 4 1.04306048e+06 3.03515237e+05 -1.35295366e+06 | 5.11521161e+06 1.79421409e+06 -7.32122195e+06 ERR 5 5.27097383e+05 -7.81812989e+05 -7.84505002e+04 | 3.28270060e+06 -4.07190265e+06 3.39286341e+05 ERR 6 9.83850685e+05 2.09245251e+06 9.02385489e+05 | 6.04476327e+06 1.36501447e+07 6.01853105e+06 ERR 7 -2.74030500e+06 -2.26825191e+06 1.04739536e+05 | -1.44426755e+07 -1.13724561e+07 9.63404567e+05 ERR 8 7.45817685e+05 3.26687384e+05 -1.18985142e+06 | 5.11521161e+06 1.79421409e+06 -7.32122195e+06 ERR 9 4.79905649e+05 -6.05708943e+05 -3.46375160e+04 | 3.28270060e+06 -4.07190265e+06 3.39286341e+05 ERR 10 1.09343917e+06 2.72040517e+06 1.08042752e+06 | 6.04476327e+06 1.36501447e+07 6.01853105e+06 ERR 11 -2.38386571e+06 -1.71646190e+06 4.31720188e+04 | -1.44426755e+07 -1.13724561e+07 9.63404567e+05 ERR 12 1.08555953e+06 4.21251139e+05 -1.35298362e+06 | 5.11521161e+06 1.79421409e+06 -7.32122195e+06 ERR 13 5.57760586e+05 -5.70341712e+05 -1.23513326e+04 | 3.28270060e+06 -4.07190265e+06 3.39286341e+05 ERR 14 1.35563911e+06 2.76272998e+06 8.91427417e+05 | 6.04476327e+06 1.36501447e+07 6.01853105e+06 ERR 15 -2.37011557e+06 -1.71861045e+06 4.20189479e+04 | -1.44426755e+07 -1.13724561e+07 9.63404567e+05 ERR 16 7.15911464e+05 2.22797390e+05 -1.17354873e+06 | 5.11521161e+06 1.79421409e+06 -7.32122195e+06 ERR 17 5.61979059e+05 -8.73397576e+05 1.54437181e+05 | 3.28270060e+06 -4.07190265e+06 3.39286341e+05 ERR 18 7.29161583e+05 2.00000935e+06 1.17469744e+06 | 6.04476327e+06 1.36501447e+07 6.01853105e+06 ERR 19 -2.63589576e+06 -2.24443812e+06 2.76302698e+05 | -1.44426755e+07 -1.13724561e+07 9.63404567e+05 ERR 20 1.04282502e+06 3.03060693e+05 -1.34009057e+06 | 5.11521161e+06 1.79421409e+06 -7.32122195e+06 ERR 21 6.54289117e+05 -8.23753876e+05 1.80321122e+05 | 3.28270060e+06 -4.07190265e+06 3.39286341e+05 ERR 22 9.89742981e+05 2.04286595e+06 9.84749519e+05 | 6.04476327e+06 1.36501447e+07 6.01853105e+06 ERR 23 -2.62215391e+06 -2.24709448e+06 2.75909329e+05 | -1.44426755e+07 -1.13724561e+07 9.63404567e+05 ERR 24 7.44779281e+05 3.26538964e+05 -1.17741193e+06 | 5.11521161e+06 1.79421409e+06 -7.32122195e+06 ERR 25 6.04920267e+05 -6.34024570e+05 2.06587802e+05 | 3.28270060e+06 -4.07190265e+06 3.39286341e+05 ERR 26 1.10116717e+06 2.65742309e+06 1.18199382e+06 | 6.04476327e+06 1.36501447e+07 6.01853105e+06 ERR 27 -2.26457026e+06 -1.69584032e+06 2.13109447e+05 | -1.44426755e+07 -1.13724561e+07 9.63404567e+05 ERR 28 1.08516293e+06 4.21208179e+05 -1.33959785e+06 | 5.11521161e+06 1.79421409e+06 -7.32122195e+06 ERR 29 6.83767457e+05 -5.98752015e+05 2.28113963e+05 | 3.28270060e+06 -4.07190265e+06 3.39286341e+05 ERR 30 1.36271620e+06 2.69963832e+06 9.92089233e+05 | 6.04476327e+06 1.36501447e+07 6.01853105e+06 ERR 31 -2.25180585e+06 -1.69789142e+06 2.12679442e+05 | -1.44426755e+07 -1.13724561e+07 9.63404567e+05 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTF (Configuration in file "config-Xe-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)) = 725215.279934 2^p V(r_1,...,r_N) = 2340650.35161 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 -4.11397626e+05 2.47299768e+04 -4.16568967e+05 | -1.35977329e+06 1.23595249e+05 -1.35493879e+06 ERR 1 1.65270274e+05 -7.86650603e+04 -1.02556063e+05 | 5.00299028e+05 -1.88870375e+05 -3.21284547e+05 ERR 2 4.31623590e+05 -6.52560760e+04 4.13154505e+05 | 1.41622619e+06 -1.75185143e+05 1.34133916e+06 ERR 3 -1.78671697e+05 6.37464724e+04 1.06495583e+05 | -5.56751931e+05 2.40460269e+05 3.34884178e+05 ERR 4 -4.08409503e+05 2.50387799e+04 -4.17203037e+05 | -1.35977329e+06 1.23595249e+05 -1.35493879e+06 ERR 5 1.68329702e+05 -7.80538781e+04 -1.02064359e+05 | 5.00299028e+05 -1.88870375e+05 -3.21284547e+05 ERR 6 4.33532543e+05 -6.51324537e+04 4.12767541e+05 | 1.41622619e+06 -1.75185143e+05 1.34133916e+06 ERR 7 -1.76954928e+05 6.38548923e+04 1.07252651e+05 | -5.56751931e+05 2.40460269e+05 3.34884178e+05 ERR 8 -4.33188511e+05 5.44817108e+04 -4.19581283e+05 | -1.35977329e+06 1.23595249e+05 -1.35493879e+06 ERR 9 1.42862384e+05 -4.24551097e+04 -9.69437963e+04 | 5.00299028e+05 -1.88870375e+05 -3.21284547e+05 ERR 10 4.41545583e+05 -4.02213891e+04 4.15519575e+05 | 1.41622619e+06 -1.75185143e+05 1.34133916e+06 ERR 11 -1.67717270e+05 8.24874476e+04 1.00252709e+05 | -5.56751931e+05 2.40460269e+05 3.34884178e+05 ERR 12 -4.29873129e+05 5.50425772e+04 -4.20224651e+05 | -1.35977329e+06 1.23595249e+05 -1.35493879e+06 ERR 13 1.45593847e+05 -4.20964053e+04 -9.64432875e+04 | 5.00299028e+05 -1.88870375e+05 -3.21284547e+05 ERR 14 4.43538933e+05 -4.01637484e+04 4.15149655e+05 | 1.41622619e+06 -1.75185143e+05 1.34133916e+06 ERR 15 -1.66084191e+05 8.26622636e+04 1.00993225e+05 | -5.56751931e+05 2.40460269e+05 3.34884178e+05 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFT (Configuration in file "config-Xe-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)) = 558380.494001 2^p V(r_1,...,r_N) = 1782823.68146 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 1.94723954e+05 -2.45306806e+05 -3.71976267e+03 | 7.14977119e+05 -8.76770014e+05 3.10430654e+03 ERR 1 -3.83108234e+05 2.72369180e+05 1.14718401e+05 | -1.14088125e+06 7.97355146e+05 3.92189434e+05 ERR 2 -6.71663217e+04 -7.68504397e+04 1.86234089e+04 | -1.79585524e+05 -2.31048658e+05 7.54791329e+04 ERR 3 1.82358499e+05 9.78104823e+04 -1.57993770e+05 | 6.05489654e+05 3.10463527e+05 -4.70772874e+05 ERR 4 2.49821611e+05 -2.95031273e+05 -7.77124716e+03 | 7.14977119e+05 -8.76770014e+05 3.10430654e+03 ERR 5 -3.02523569e+05 2.25860634e+05 8.99593714e+04 | -1.14088125e+06 7.97355146e+05 3.92189434e+05 ERR 6 -4.95946893e+04 -7.05253372e+04 1.66951145e+04 | -1.79585524e+05 -2.31048658e+05 7.54791329e+04 ERR 7 2.31645282e+05 1.08122464e+05 -1.91131565e+05 | 6.05489654e+05 3.10463527e+05 -4.70772874e+05 ERR 8 1.97509612e+05 -2.52562450e+05 1.02900660e+04 | 7.14977119e+05 -8.76770014e+05 3.10430654e+03 ERR 9 -4.18178872e+05 2.70908280e+05 1.65034275e+05 | -1.14088125e+06 7.97355146e+05 3.92189434e+05 ERR 10 -6.29895673e+04 -7.31437374e+04 2.96633551e+04 | -1.79585524e+05 -2.31048658e+05 7.54791329e+04 ERR 11 1.54310194e+05 8.63714208e+04 -1.12739370e+05 | 6.05489654e+05 3.10463527e+05 -4.70772874e+05 ERR 12 2.53698054e+05 -3.02172283e+05 7.47933886e+03 | 7.14977119e+05 -8.76770014e+05 3.10430654e+03 ERR 13 -3.30270595e+05 2.25274200e+05 1.31013605e+05 | -1.14088125e+06 7.97355146e+05 3.92189434e+05 ERR 14 -4.65082534e+04 -6.69324188e+04 2.64959033e+04 | -1.79585524e+05 -2.31048658e+05 7.54791329e+04 ERR 15 1.96272897e+05 9.58080845e+04 -1.36617124e+05 | 6.05489654e+05 3.10463527e+05 -4.70772874e+05 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFF (Configuration in file "config-Xe-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)) = 73990.3413628 2^p V(r_1,...,r_N) = 133078.019652 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 -1.88629294e+04 -3.62747873e+04 -2.55078505e+04 | -3.37759693e+04 -6.53434833e+04 -4.60119988e+04 ERR 1 8.43778912e+04 5.09012398e+04 -8.51386225e+04 | 1.52411477e+05 9.15065668e+04 -1.52966586e+05 ERR 2 4.19254385e+04 -5.02329725e+04 2.52114702e+04 | 7.74094877e+04 -8.92054103e+04 4.50667354e+04 ERR 3 -1.09920228e+05 3.45082334e+04 8.54650043e+04 | -1.96044995e+05 6.30423269e+04 1.53911849e+05 ERR 4 -1.86444208e+04 -3.63360369e+04 -2.56303648e+04 | -3.37759693e+04 -6.53434833e+04 -4.60119988e+04 ERR 5 8.49116697e+04 5.07857238e+04 -8.48558330e+04 | 1.52411477e+05 9.15065668e+04 -1.52966586e+05 ERR 6 4.38714126e+04 -4.90190626e+04 2.48975889e+04 | 7.74094877e+04 -8.92054103e+04 4.50667354e+04 ERR 7 -1.07658834e+05 3.56676623e+04 8.55586075e+04 | -1.96044995e+05 6.30423269e+04 1.53911849e+05 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTT (Configuration in file "config-Xe-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)) = 591597.979063 2^p V(r_1,...,r_N) = 1900159.91473 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 -5.43352175e+04 -7.66464072e+04 -7.68166422e+03 | -1.84830494e+05 -2.55170135e+05 -1.79988397e+03 ERR 1 1.43916016e+05 -3.48289767e+05 -4.41796370e+05 | 4.59240013e+05 -9.86753262e+05 -1.29877591e+06 ERR 2 6.55676792e+04 2.96104755e+05 2.92206588e+05 | 2.15383351e+05 1.08304512e+06 1.05751164e+06 ERR 3 -1.55314131e+05 4.79985471e+04 6.65757433e+04 | -4.89792869e+05 1.58878281e+05 2.43064150e+05 ERR 4 -5.62745512e+04 -7.24789757e+04 -8.13673821e+03 | -1.84830494e+05 -2.55170135e+05 -1.79988397e+03 ERR 5 1.39197772e+05 -2.68636860e+05 -3.71356670e+05 | 4.59240013e+05 -9.86753262e+05 -1.29877591e+06 ERR 6 7.08418898e+04 3.82882781e+05 3.62397151e+05 | 2.15383351e+05 1.08304512e+06 1.05751164e+06 ERR 7 -1.47296947e+05 5.92244459e+04 6.66627825e+04 | -4.89792869e+05 1.58878281e+05 2.43064150e+05 ERR 8 -5.84861811e+04 -8.57071077e+04 8.68412337e+03 | -1.84830494e+05 -2.55170135e+05 -1.79988397e+03 ERR 9 1.44928945e+05 -3.49634356e+05 -4.37447492e+05 | 4.59240013e+05 -9.86753262e+05 -1.29877591e+06 ERR 10 6.29787075e+04 2.95534659e+05 2.97359764e+05 | 2.15383351e+05 1.08304512e+06 1.05751164e+06 ERR 11 -1.55889635e+05 3.88154138e+04 8.18370793e+04 | -4.89792869e+05 1.58878281e+05 2.43064150e+05 ERR 12 -6.04520574e+04 -8.12486073e+04 8.47412444e+03 | -1.84830494e+05 -2.55170135e+05 -1.79988397e+03 ERR 13 1.40197313e+05 -2.69621797e+05 -3.67550114e+05 | 4.59240013e+05 -9.86753262e+05 -1.29877591e+06 ERR 14 6.82660549e+04 3.81951728e+05 3.68093163e+05 | 2.15383351e+05 1.08304512e+06 1.05751164e+06 ERR 15 -1.47845657e+05 4.97515486e+04 8.16785286e+04 | -4.89792869e+05 1.58878281e+05 2.43064150e+05 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTF (Configuration in file "config-Xe-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)) = 66154.0854119 2^p V(r_1,...,r_N) = 118914.569417 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 -1.00768821e+05 -1.05176102e+05 -2.60749367e+04 | -1.81652689e+05 -1.88229287e+05 -4.72357329e+04 ERR 1 9.09725509e+04 8.76057568e+04 -3.11264813e+04 | 1.63824055e+05 1.60675608e+05 -5.41700492e+04 ERR 2 2.29568263e+04 -5.04202204e+03 2.78955198e+04 | 4.18957863e+04 -7.18934571e+03 5.16467077e+04 ERR 3 -1.35398633e+04 1.89030056e+04 2.78898928e+04 | -2.40671524e+04 3.47430248e+04 4.97590744e+04 ERR 4 -1.01105215e+05 -1.03819910e+05 -2.64512678e+04 | -1.81652689e+05 -1.88229287e+05 -4.72357329e+04 ERR 5 9.10460908e+04 9.05933489e+04 -2.92689305e+04 | 1.63824055e+05 1.60675608e+05 -5.41700492e+04 ERR 6 2.36737315e+04 -2.68697908e+03 2.96890086e+04 | 4.18957863e+04 -7.18934571e+03 5.16467077e+04 ERR 7 -1.32352997e+04 1.96229017e+04 2.74471950e+04 | -2.40671524e+04 3.47430248e+04 4.97590744e+04 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FFT (Configuration in file "config-Xe-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)) = 90238.3181793 2^p V(r_1,...,r_N) = 161864.836728 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 -5.49692244e+04 -1.44168147e+04 3.77257480e+04 | -1.08699993e+05 -2.72104728e+04 7.65683271e+04 ERR 1 1.55519571e+05 -5.75023133e+03 -1.19122555e+05 | 2.80169497e+05 -9.13635159e+03 -2.12836310e+05 ERR 2 6.95284987e+04 -1.98900968e+04 -4.80703639e+04 | 1.13132448e+05 -3.56240992e+04 -7.41770063e+04 ERR 3 -1.58176508e+05 4.01105592e+04 1.16662378e+05 | -2.84601952e+05 7.19709235e+04 2.10444989e+05 ERR 4 -6.71634801e+04 -1.59920895e+04 4.85504391e+04 | -1.08699993e+05 -2.72104728e+04 7.65683271e+04 ERR 5 1.55812676e+05 -4.23237831e+03 -1.17145449e+05 | 2.80169497e+05 -9.13635159e+03 -2.12836310e+05 ERR 6 5.75096594e+04 -1.97120330e+04 -3.57184933e+04 | 1.13132448e+05 -3.56240992e+04 -7.41770063e+04 ERR 7 -1.58061193e+05 3.98830844e+04 1.17118296e+05 | -2.84601952e+05 7.19709235e+04 2.10444989e+05 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative e