!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 Supported species : Co Cr Cu Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = -8.407360144404631 2^p V(r_1,...,r_N) = -8.407360144404016 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 6.60084069e+00 -1.02583086e+01 3.26775115e+00 | 6.60084069e+00 -1.02583086e+01 3.26775115e+00 1 -7.98895922e+00 8.48984007e+00 2.24289625e+00 | -7.98895922e+00 8.48984007e+00 2.24289625e+00 2 -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 | -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 3 5.47854993e+00 1.03503001e+01 -1.77826657e+00 | 5.47854993e+00 1.03503001e+01 -1.77826657e+00 4 6.60084069e+00 -1.02583086e+01 3.26775115e+00 | 6.60084069e+00 -1.02583086e+01 3.26775115e+00 5 -7.98895922e+00 8.48984007e+00 2.24289625e+00 | -7.98895922e+00 8.48984007e+00 2.24289625e+00 6 -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 | -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 7 5.47854993e+00 1.03503001e+01 -1.77826657e+00 | 5.47854993e+00 1.03503001e+01 -1.77826657e+00 8 6.60084069e+00 -1.02583086e+01 3.26775115e+00 | 6.60084069e+00 -1.02583086e+01 3.26775115e+00 9 -7.98895922e+00 8.48984007e+00 2.24289625e+00 | -7.98895922e+00 8.48984007e+00 2.24289625e+00 10 -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 | -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 11 5.47854993e+00 1.03503001e+01 -1.77826657e+00 | 5.47854993e+00 1.03503001e+01 -1.77826657e+00 12 6.60084069e+00 -1.02583086e+01 3.26775115e+00 | 6.60084069e+00 -1.02583086e+01 3.26775115e+00 13 -7.98895922e+00 8.48984007e+00 2.24289625e+00 | -7.98895922e+00 8.48984007e+00 2.24289625e+00 14 -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 | -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 15 5.47854993e+00 1.03503001e+01 -1.77826657e+00 | 5.47854993e+00 1.03503001e+01 -1.77826657e+00 16 6.60084069e+00 -1.02583086e+01 3.26775115e+00 | 6.60084069e+00 -1.02583086e+01 3.26775115e+00 17 -7.98895922e+00 8.48984007e+00 2.24289625e+00 | -7.98895922e+00 8.48984007e+00 2.24289625e+00 18 -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 | -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 19 5.47854993e+00 1.03503001e+01 -1.77826657e+00 | 5.47854993e+00 1.03503001e+01 -1.77826657e+00 20 6.60084069e+00 -1.02583086e+01 3.26775115e+00 | 6.60084069e+00 -1.02583086e+01 3.26775115e+00 21 -7.98895922e+00 8.48984007e+00 2.24289625e+00 | -7.98895922e+00 8.48984007e+00 2.24289625e+00 22 -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 | -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 23 5.47854993e+00 1.03503001e+01 -1.77826657e+00 | 5.47854993e+00 1.03503001e+01 -1.77826657e+00 24 6.60084069e+00 -1.02583086e+01 3.26775115e+00 | 6.60084069e+00 -1.02583086e+01 3.26775115e+00 25 -7.98895922e+00 8.48984007e+00 2.24289625e+00 | -7.98895922e+00 8.48984007e+00 2.24289625e+00 26 -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 | -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 27 5.47854993e+00 1.03503001e+01 -1.77826657e+00 | 5.47854993e+00 1.03503001e+01 -1.77826657e+00 28 6.60084069e+00 -1.02583086e+01 3.26775115e+00 | 6.60084069e+00 -1.02583086e+01 3.26775115e+00 29 -7.98895922e+00 8.48984007e+00 2.24289625e+00 | -7.98895922e+00 8.48984007e+00 2.24289625e+00 30 -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 | -4.09043140e+00 -8.58183164e+00 -3.73238083e+00 31 5.47854993e+00 1.03503001e+01 -1.77826657e+00 | 5.47854993e+00 1.03503001e+01 -1.77826657e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 5.563120613152598 2^p V(r_1,...,r_N) = 5.563120613152612 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 1.05439471e+01 1.20889071e+01 -1.18537372e+01 | 1.05439471e+01 1.20889071e+01 -1.18537372e+01 1 -9.93727658e+00 -7.66763160e+00 -1.17276253e+01 | -9.93727658e+00 -7.66763160e+00 -1.17276253e+01 2 -7.72808353e+00 -2.20439980e+00 1.04420501e+01 | -7.72808353e+00 -2.20439980e+00 1.04420501e+01 3 7.12141298e+00 -2.21687570e+00 1.31393124e+01 | 7.12141298e+00 -2.21687570e+00 1.31393124e+01 4 1.05439471e+01 1.20889071e+01 -1.18537372e+01 | 1.05439471e+01 1.20889071e+01 -1.18537372e+01 5 -9.93727658e+00 -7.66763160e+00 -1.17276253e+01 | -9.93727658e+00 -7.66763160e+00 -1.17276253e+01 6 -7.72808353e+00 -2.20439980e+00 1.04420501e+01 | -7.72808353e+00 -2.20439980e+00 1.04420501e+01 7 7.12141298e+00 -2.21687570e+00 1.31393124e+01 | 7.12141298e+00 -2.21687570e+00 1.31393124e+01 8 1.05439471e+01 1.20889071e+01 -1.18537372e+01 | 1.05439471e+01 1.20889071e+01 -1.18537372e+01 9 -9.93727658e+00 -7.66763160e+00 -1.17276253e+01 | -9.93727658e+00 -7.66763160e+00 -1.17276253e+01 10 -7.72808353e+00 -2.20439980e+00 1.04420501e+01 | -7.72808353e+00 -2.20439980e+00 1.04420501e+01 11 7.12141298e+00 -2.21687570e+00 1.31393124e+01 | 7.12141298e+00 -2.21687570e+00 1.31393124e+01 12 1.05439471e+01 1.20889071e+01 -1.18537372e+01 | 1.05439471e+01 1.20889071e+01 -1.18537372e+01 13 -9.93727658e+00 -7.66763160e+00 -1.17276253e+01 | -9.93727658e+00 -7.66763160e+00 -1.17276253e+01 14 -7.72808353e+00 -2.20439980e+00 1.04420501e+01 | -7.72808353e+00 -2.20439980e+00 1.04420501e+01 15 7.12141298e+00 -2.21687570e+00 1.31393124e+01 | 7.12141298e+00 -2.21687570e+00 1.31393124e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = 8.496882566425672 2^p V(r_1,...,r_N) = 8.49688256642561 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 5.50865873e+00 -1.38696416e+01 -6.92899158e+00 | 5.50865873e+00 -1.38696416e+01 -6.92899158e+00 1 -8.55446792e+00 1.34964720e+01 -3.80549938e+00 | -8.55446792e+00 1.34964720e+01 -3.80549938e+00 2 -5.73507449e+00 -1.45761197e+01 5.28946434e+00 | -5.73507449e+00 -1.45761197e+01 5.28946434e+00 3 8.78088368e+00 1.49492893e+01 5.44502662e+00 | 8.78088368e+00 1.49492893e+01 5.44502662e+00 4 5.50865873e+00 -1.38696416e+01 -6.92899158e+00 | 5.50865873e+00 -1.38696416e+01 -6.92899158e+00 5 -8.55446792e+00 1.34964720e+01 -3.80549938e+00 | -8.55446792e+00 1.34964720e+01 -3.80549938e+00 6 -5.73507449e+00 -1.45761197e+01 5.28946434e+00 | -5.73507449e+00 -1.45761197e+01 5.28946434e+00 7 8.78088368e+00 1.49492893e+01 5.44502662e+00 | 8.78088368e+00 1.49492893e+01 5.44502662e+00 8 5.50865873e+00 -1.38696416e+01 -6.92899158e+00 | 5.50865873e+00 -1.38696416e+01 -6.92899158e+00 9 -8.55446792e+00 1.34964720e+01 -3.80549938e+00 | -8.55446792e+00 1.34964720e+01 -3.80549938e+00 10 -5.73507449e+00 -1.45761197e+01 5.28946434e+00 | -5.73507449e+00 -1.45761197e+01 5.28946434e+00 11 8.78088368e+00 1.49492893e+01 5.44502662e+00 | 8.78088368e+00 1.49492893e+01 5.44502662e+00 12 5.50865873e+00 -1.38696416e+01 -6.92899158e+00 | 5.50865873e+00 -1.38696416e+01 -6.92899158e+00 13 -8.55446792e+00 1.34964720e+01 -3.80549938e+00 | -8.55446792e+00 1.34964720e+01 -3.80549938e+00 14 -5.73507449e+00 -1.45761197e+01 5.28946434e+00 | -5.73507449e+00 -1.45761197e+01 5.28946434e+00 15 8.78088368e+00 1.49492893e+01 5.44502662e+00 | 8.78088368e+00 1.49492893e+01 5.44502662e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.7151714466324544 2^p V(r_1,...,r_N) = 3.715171446632453 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 4.60420495e+00 -1.01651384e+01 -8.97232918e+00 | 4.60420495e+00 -1.01651384e+01 -8.97232918e+00 1 -2.85943828e+00 9.88300718e+00 -1.05951857e+01 | -2.85943828e+00 9.88300718e+00 -1.05951857e+01 2 -3.74071782e+00 -1.02043718e+01 1.02617424e+01 | -3.74071782e+00 -1.02043718e+01 1.02617424e+01 3 1.99595115e+00 1.04865031e+01 9.30577246e+00 | 1.99595115e+00 1.04865031e+01 9.30577246e+00 4 4.60420495e+00 -1.01651384e+01 -8.97232918e+00 | 4.60420495e+00 -1.01651384e+01 -8.97232918e+00 5 -2.85943828e+00 9.88300718e+00 -1.05951857e+01 | -2.85943828e+00 9.88300718e+00 -1.05951857e+01 6 -3.74071782e+00 -1.02043718e+01 1.02617424e+01 | -3.74071782e+00 -1.02043718e+01 1.02617424e+01 7 1.99595115e+00 1.04865031e+01 9.30577246e+00 | 1.99595115e+00 1.04865031e+01 9.30577246e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 6.683772617409324 2^p V(r_1,...,r_N) = 6.68377261740934 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 -1.09621500e+01 4.41611450e-01 -2.89652785e+00 | -1.09621500e+01 4.41611450e-01 -2.89652785e+00 1 9.51902689e+00 -9.78481586e+00 7.14793615e+00 | 9.51902689e+00 -9.78481586e+00 7.14793615e+00 2 1.33399432e+01 1.11663851e+01 -8.46547632e+00 | 1.33399432e+01 1.11663851e+01 -8.46547632e+00 3 -1.18968201e+01 -1.82318074e+00 4.21406802e+00 | -1.18968201e+01 -1.82318074e+00 4.21406802e+00 4 -1.09621500e+01 4.41611450e-01 -2.89652785e+00 | -1.09621500e+01 4.41611450e-01 -2.89652785e+00 5 9.51902689e+00 -9.78481586e+00 7.14793615e+00 | 9.51902689e+00 -9.78481586e+00 7.14793615e+00 6 1.33399432e+01 1.11663851e+01 -8.46547632e+00 | 1.33399432e+01 1.11663851e+01 -8.46547632e+00 7 -1.18968201e+01 -1.82318074e+00 4.21406802e+00 | -1.18968201e+01 -1.82318074e+00 4.21406802e+00 8 -1.09621500e+01 4.41611450e-01 -2.89652785e+00 | -1.09621500e+01 4.41611450e-01 -2.89652785e+00 9 9.51902689e+00 -9.78481586e+00 7.14793615e+00 | 9.51902689e+00 -9.78481586e+00 7.14793615e+00 10 1.33399432e+01 1.11663851e+01 -8.46547632e+00 | 1.33399432e+01 1.11663851e+01 -8.46547632e+00 11 -1.18968201e+01 -1.82318074e+00 4.21406802e+00 | -1.18968201e+01 -1.82318074e+00 4.21406802e+00 12 -1.09621500e+01 4.41611450e-01 -2.89652785e+00 | -1.09621500e+01 4.41611450e-01 -2.89652785e+00 13 9.51902689e+00 -9.78481586e+00 7.14793615e+00 | 9.51902689e+00 -9.78481586e+00 7.14793615e+00 14 1.33399432e+01 1.11663851e+01 -8.46547632e+00 | 1.33399432e+01 1.11663851e+01 -8.46547632e+00 15 -1.18968201e+01 -1.82318074e+00 4.21406802e+00 | -1.18968201e+01 -1.82318074e+00 4.21406802e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = 12.221675145421658 2^p V(r_1,...,r_N) = 12.221675145421655 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 -1.43869276e+01 -3.54490672e+00 -1.32056675e+01 | -1.43869276e+01 -3.54490672e+00 -1.32056675e+01 1 1.12742263e+01 7.47849641e+00 -1.52909968e+01 | 1.12742263e+01 7.47849641e+00 -1.52909968e+01 2 1.44748271e+01 -8.44881732e+00 1.65747810e+01 | 1.44748271e+01 -8.44881732e+00 1.65747810e+01 3 -1.13621257e+01 4.51522763e+00 1.19218833e+01 | -1.13621257e+01 4.51522763e+00 1.19218833e+01 4 -1.43869276e+01 -3.54490672e+00 -1.32056675e+01 | -1.43869276e+01 -3.54490672e+00 -1.32056675e+01 5 1.12742263e+01 7.47849641e+00 -1.52909968e+01 | 1.12742263e+01 7.47849641e+00 -1.52909968e+01 6 1.44748271e+01 -8.44881732e+00 1.65747810e+01 | 1.44748271e+01 -8.44881732e+00 1.65747810e+01 7 -1.13621257e+01 4.51522763e+00 1.19218833e+01 | -1.13621257e+01 4.51522763e+00 1.19218833e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = -3.788634352569095 2^p V(r_1,...,r_N) = -3.7886343525691015 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 -9.23751522e+00 -7.69637647e+00 2.48814717e+00 | -9.23751522e+00 -7.69637647e+00 2.48814717e+00 1 9.39480501e+00 7.90027093e+00 -2.02031421e+00 | 9.39480501e+00 7.90027093e+00 -2.02031421e+00 2 7.92538896e+00 -7.75734393e+00 1.50944682e+00 | 7.92538896e+00 -7.75734393e+00 1.50944682e+00 3 -8.08267874e+00 7.55344947e+00 -1.97727978e+00 | -8.08267874e+00 7.55344947e+00 -1.97727978e+00 4 -9.23751522e+00 -7.69637647e+00 2.48814717e+00 | -9.23751522e+00 -7.69637647e+00 2.48814717e+00 5 9.39480501e+00 7.90027093e+00 -2.02031421e+00 | 9.39480501e+00 7.90027093e+00 -2.02031421e+00 6 7.92538896e+00 -7.75734393e+00 1.50944682e+00 | 7.92538896e+00 -7.75734393e+00 1.50944682e+00 7 -8.08267874e+00 7.55344947e+00 -1.97727978e+00 | -8.08267874e+00 7.55344947e+00 -1.97727978e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = -54.82149220556308 2^p V(r_1,...,r_N) = -54.82149220556508 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 -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 | -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 1 3.15310187e+00 1.54952660e+00 -3.21466207e+00 | 3.15310187e+00 1.54952660e+00 -3.21466207e+00 2 6.54766365e+00 -2.08072561e+00 6.39985021e+00 | 6.54766365e+00 -2.08072561e+00 6.39985021e+00 3 -4.47267380e+00 6.45885242e+00 6.60880422e+00 | -4.47267380e+00 6.45885242e+00 6.60880422e+00 4 -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 | -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 5 3.15310187e+00 1.54952660e+00 -3.21466207e+00 | 3.15310187e+00 1.54952660e+00 -3.21466207e+00 6 6.54766365e+00 -2.08072561e+00 6.39985021e+00 | 6.54766365e+00 -2.08072561e+00 6.39985021e+00 7 -4.47267380e+00 6.45885242e+00 6.60880422e+00 | -4.47267380e+00 6.45885242e+00 6.60880422e+00 8 -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 | -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 9 3.15310187e+00 1.54952660e+00 -3.21466207e+00 | 3.15310187e+00 1.54952660e+00 -3.21466207e+00 10 6.54766365e+00 -2.08072561e+00 6.39985021e+00 | 6.54766365e+00 -2.08072561e+00 6.39985021e+00 11 -4.47267380e+00 6.45885242e+00 6.60880422e+00 | -4.47267380e+00 6.45885242e+00 6.60880422e+00 12 -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 | -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 13 3.15310187e+00 1.54952660e+00 -3.21466207e+00 | 3.15310187e+00 1.54952660e+00 -3.21466207e+00 14 6.54766365e+00 -2.08072561e+00 6.39985021e+00 | 6.54766365e+00 -2.08072561e+00 6.39985021e+00 15 -4.47267380e+00 6.45885242e+00 6.60880422e+00 | -4.47267380e+00 6.45885242e+00 6.60880422e+00 16 -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 | -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 17 3.15310187e+00 1.54952660e+00 -3.21466207e+00 | 3.15310187e+00 1.54952660e+00 -3.21466207e+00 18 6.54766365e+00 -2.08072561e+00 6.39985021e+00 | 6.54766365e+00 -2.08072561e+00 6.39985021e+00 19 -4.47267380e+00 6.45885242e+00 6.60880422e+00 | -4.47267380e+00 6.45885242e+00 6.60880422e+00 20 -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 | -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 21 3.15310187e+00 1.54952660e+00 -3.21466207e+00 | 3.15310187e+00 1.54952660e+00 -3.21466207e+00 22 6.54766365e+00 -2.08072561e+00 6.39985021e+00 | 6.54766365e+00 -2.08072561e+00 6.39985021e+00 23 -4.47267380e+00 6.45885242e+00 6.60880422e+00 | -4.47267380e+00 6.45885242e+00 6.60880422e+00 24 -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 | -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 25 3.15310187e+00 1.54952660e+00 -3.21466207e+00 | 3.15310187e+00 1.54952660e+00 -3.21466207e+00 26 6.54766365e+00 -2.08072561e+00 6.39985021e+00 | 6.54766365e+00 -2.08072561e+00 6.39985021e+00 27 -4.47267380e+00 6.45885242e+00 6.60880422e+00 | -4.47267380e+00 6.45885242e+00 6.60880422e+00 28 -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 | -5.22809172e+00 -5.92765341e+00 -9.79399236e+00 29 3.15310187e+00 1.54952660e+00 -3.21466207e+00 | 3.15310187e+00 1.54952660e+00 -3.21466207e+00 30 6.54766365e+00 -2.08072561e+00 6.39985021e+00 | 6.54766365e+00 -2.08072561e+00 6.39985021e+00 31 -4.47267380e+00 6.45885242e+00 6.60880422e+00 | -4.47267380e+00 6.45885242e+00 6.60880422e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = -1.7168096422961379 2^p V(r_1,...,r_N) = -1.7168096422960595 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 -7.78988968e+00 4.52444418e+00 -1.18383850e+01 | -7.78988968e+00 4.52444418e+00 -1.18383850e+01 1 5.81145600e+00 -3.63005320e+00 -1.00963523e+01 | 5.81145600e+00 -3.63005320e+00 -1.00963523e+01 2 8.56214490e+00 6.39342847e+00 1.19763935e+01 | 8.56214490e+00 6.39342847e+00 1.19763935e+01 3 -6.58371122e+00 -7.28781945e+00 9.95834385e+00 | -6.58371122e+00 -7.28781945e+00 9.95834385e+00 4 -7.78988968e+00 4.52444418e+00 -1.18383850e+01 | -7.78988968e+00 4.52444418e+00 -1.18383850e+01 5 5.81145600e+00 -3.63005320e+00 -1.00963523e+01 | 5.81145600e+00 -3.63005320e+00 -1.00963523e+01 6 8.56214490e+00 6.39342847e+00 1.19763935e+01 | 8.56214490e+00 6.39342847e+00 1.19763935e+01 7 -6.58371122e+00 -7.28781945e+00 9.95834385e+00 | -6.58371122e+00 -7.28781945e+00 9.95834385e+00 8 -7.78988968e+00 4.52444418e+00 -1.18383850e+01 | -7.78988968e+00 4.52444418e+00 -1.18383850e+01 9 5.81145600e+00 -3.63005320e+00 -1.00963523e+01 | 5.81145600e+00 -3.63005320e+00 -1.00963523e+01 10 8.56214490e+00 6.39342847e+00 1.19763935e+01 | 8.56214490e+00 6.39342847e+00 1.19763935e+01 11 -6.58371122e+00 -7.28781945e+00 9.95834385e+00 | -6.58371122e+00 -7.28781945e+00 9.95834385e+00 12 -7.78988968e+00 4.52444418e+00 -1.18383850e+01 | -7.78988968e+00 4.52444418e+00 -1.18383850e+01 13 5.81145600e+00 -3.63005320e+00 -1.00963523e+01 | 5.81145600e+00 -3.63005320e+00 -1.00963523e+01 14 8.56214490e+00 6.39342847e+00 1.19763935e+01 | 8.56214490e+00 6.39342847e+00 1.19763935e+01 15 -6.58371122e+00 -7.28781945e+00 9.95834385e+00 | -6.58371122e+00 -7.28781945e+00 9.95834385e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = -6.303679730069255 2^p V(r_1,...,r_N) = -6.303679730069212 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 -2.30910758e+00 -9.66396872e+00 -3.24569178e+00 | -2.30910758e+00 -9.66396872e+00 -3.24569178e+00 1 8.79966798e-01 1.74524492e+01 -1.33236132e+01 | 8.79966798e-01 1.74524492e+01 -1.33236132e+01 2 2.94804008e+00 -1.73256730e+01 1.17705809e+01 | 2.94804008e+00 -1.73256730e+01 1.17705809e+01 3 -1.51889929e+00 9.53719251e+00 4.79872405e+00 | -1.51889929e+00 9.53719251e+00 4.79872405e+00 4 -2.30910758e+00 -9.66396872e+00 -3.24569178e+00 | -2.30910758e+00 -9.66396872e+00 -3.24569178e+00 5 8.79966798e-01 1.74524492e+01 -1.33236132e+01 | 8.79966798e-01 1.74524492e+01 -1.33236132e+01 6 2.94804008e+00 -1.73256730e+01 1.17705809e+01 | 2.94804008e+00 -1.73256730e+01 1.17705809e+01 7 -1.51889929e+00 9.53719251e+00 4.79872405e+00 | -1.51889929e+00 9.53719251e+00 4.79872405e+00 8 -2.30910758e+00 -9.66396872e+00 -3.24569178e+00 | -2.30910758e+00 -9.66396872e+00 -3.24569178e+00 9 8.79966798e-01 1.74524492e+01 -1.33236132e+01 | 8.79966798e-01 1.74524492e+01 -1.33236132e+01 10 2.94804008e+00 -1.73256730e+01 1.17705809e+01 | 2.94804008e+00 -1.73256730e+01 1.17705809e+01 11 -1.51889929e+00 9.53719251e+00 4.79872405e+00 | -1.51889929e+00 9.53719251e+00 4.79872405e+00 12 -2.30910758e+00 -9.66396872e+00 -3.24569178e+00 | -2.30910758e+00 -9.66396872e+00 -3.24569178e+00 13 8.79966798e-01 1.74524492e+01 -1.33236132e+01 | 8.79966798e-01 1.74524492e+01 -1.33236132e+01 14 2.94804008e+00 -1.73256730e+01 1.17705809e+01 | 2.94804008e+00 -1.73256730e+01 1.17705809e+01 15 -1.51889929e+00 9.53719251e+00 4.79872405e+00 | -1.51889929e+00 9.53719251e+00 4.79872405e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = -4.406806361091495 2^p V(r_1,...,r_N) = -4.406806361091505 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 -1.77693573e+00 -6.70394116e+00 -7.20418144e+00 | -1.77693573e+00 -6.70394116e+00 -7.20418144e+00 1 -7.66142428e-01 7.42433866e+00 -7.34280079e+00 | -7.66142428e-01 7.42433866e+00 -7.34280079e+00 2 -1.79379526e+00 -8.29385082e+00 7.48478997e+00 | -1.79379526e+00 -8.29385082e+00 7.48478997e+00 3 4.33687341e+00 7.57345332e+00 7.06219226e+00 | 4.33687341e+00 7.57345332e+00 7.06219226e+00 4 -1.77693573e+00 -6.70394116e+00 -7.20418144e+00 | -1.77693573e+00 -6.70394116e+00 -7.20418144e+00 5 -7.66142428e-01 7.42433866e+00 -7.34280079e+00 | -7.66142428e-01 7.42433866e+00 -7.34280079e+00 6 -1.79379526e+00 -8.29385082e+00 7.48478997e+00 | -1.79379526e+00 -8.29385082e+00 7.48478997e+00 7 4.33687341e+00 7.57345332e+00 7.06219226e+00 | 4.33687341e+00 7.57345332e+00 7.06219226e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 33.55390410980131 2^p V(r_1,...,r_N) = 33.55390410980138 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 -3.41042992e+01 -7.69595078e+00 2.83464328e+01 | -3.41042992e+01 -7.69595078e+00 2.83464328e+01 1 1.15681033e+01 5.20893061e+00 1.17962584e+00 | 1.15681033e+01 5.20893061e+00 1.17962584e+00 2 3.42866967e+01 8.50387713e-01 -2.59895904e+01 | 3.42866967e+01 8.50387713e-01 -2.59895904e+01 3 -1.17505008e+01 1.63663246e+00 -3.53646823e+00 | -1.17505008e+01 1.63663246e+00 -3.53646823e+00 4 -3.41042992e+01 -7.69595078e+00 2.83464328e+01 | -3.41042992e+01 -7.69595078e+00 2.83464328e+01 5 1.15681033e+01 5.20893061e+00 1.17962584e+00 | 1.15681033e+01 5.20893061e+00 1.17962584e+00 6 3.42866967e+01 8.50387713e-01 -2.59895904e+01 | 3.42866967e+01 8.50387713e-01 -2.59895904e+01 7 -1.17505008e+01 1.63663246e+00 -3.53646823e+00 | -1.17505008e+01 1.63663246e+00 -3.53646823e+00 8 -3.41042992e+01 -7.69595078e+00 2.83464328e+01 | -3.41042992e+01 -7.69595078e+00 2.83464328e+01 9 1.15681033e+01 5.20893061e+00 1.17962584e+00 | 1.15681033e+01 5.20893061e+00 1.17962584e+00 10 3.42866967e+01 8.50387713e-01 -2.59895904e+01 | 3.42866967e+01 8.50387713e-01 -2.59895904e+01 11 -1.17505008e+01 1.63663246e+00 -3.53646823e+00 | -1.17505008e+01 1.63663246e+00 -3.53646823e+00 12 -3.41042992e+01 -7.69595078e+00 2.83464328e+01 | -3.41042992e+01 -7.69595078e+00 2.83464328e+01 13 1.15681033e+01 5.20893061e+00 1.17962584e+00 | 1.15681033e+01 5.20893061e+00 1.17962584e+00 14 3.42866967e+01 8.50387713e-01 -2.59895904e+01 | 3.42866967e+01 8.50387713e-01 -2.59895904e+01 15 -1.17505008e+01 1.63663246e+00 -3.53646823e+00 | -1.17505008e+01 1.63663246e+00 -3.53646823e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.806889078840211 2^p V(r_1,...,r_N) = 2.8068890788402103 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 -9.80766237e+00 -3.44824882e+00 -9.05117195e+00 | -9.80766237e+00 -3.44824882e+00 -9.05117195e+00 1 1.18344696e+01 4.75467854e+00 -8.54321597e+00 | 1.18344696e+01 4.75467854e+00 -8.54321597e+00 2 7.37137006e+00 -3.44601398e+00 9.58628129e+00 | 7.37137006e+00 -3.44601398e+00 9.58628129e+00 3 -9.39817734e+00 2.13958427e+00 8.00810663e+00 | -9.39817734e+00 2.13958427e+00 8.00810663e+00 4 -9.80766237e+00 -3.44824882e+00 -9.05117195e+00 | -9.80766237e+00 -3.44824882e+00 -9.05117195e+00 5 1.18344696e+01 4.75467854e+00 -8.54321597e+00 | 1.18344696e+01 4.75467854e+00 -8.54321597e+00 6 7.37137006e+00 -3.44601398e+00 9.58628129e+00 | 7.37137006e+00 -3.44601398e+00 9.58628129e+00 7 -9.39817734e+00 2.13958427e+00 8.00810663e+00 | -9.39817734e+00 2.13958427e+00 8.00810663e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = -2.6562483483078116 2^p V(r_1,...,r_N) = -2.6562483483078005 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 -6.75444705e+00 -9.12410428e+00 3.31418478e+00 | -6.75444705e+00 -9.12410428e+00 3.31418478e+00 1 7.46724680e+00 8.48555720e+00 3.30881496e+00 | 7.46724680e+00 8.48555720e+00 3.30881496e+00 2 8.07857092e+00 -6.43846918e+00 -1.15904454e+00 | 8.07857092e+00 -6.43846918e+00 -1.15904454e+00 3 -8.79137068e+00 7.07701626e+00 -5.46395521e+00 | -8.79137068e+00 7.07701626e+00 -5.46395521e+00 4 -6.75444705e+00 -9.12410428e+00 3.31418478e+00 | -6.75444705e+00 -9.12410428e+00 3.31418478e+00 5 7.46724680e+00 8.48555720e+00 3.30881496e+00 | 7.46724680e+00 8.48555720e+00 3.30881496e+00 6 8.07857092e+00 -6.43846918e+00 -1.15904454e+00 | 8.07857092e+00 -6.43846918e+00 -1.15904454e+00 7 -8.79137068e+00 7.07701626e+00 -5.46395521e+00 | -8.79137068e+00 7.07701626e+00 -5.46395521e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 2.0393513905422505 2^p V(r_1,...,r_N) = 2.0393513905426706 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 -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 | -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 1 5.90187497e+00 2.63086666e+00 -4.40152236e+00 | 5.90187497e+00 2.63086666e+00 -4.40152236e+00 2 6.11683930e+00 -7.15770484e+00 6.08009786e+00 | 6.11683930e+00 -7.15770484e+00 6.08009786e+00 3 -7.93175862e+00 7.79120001e+00 3.17406326e+00 | -7.93175862e+00 7.79120001e+00 3.17406326e+00 4 -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 | -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 5 5.90187497e+00 2.63086666e+00 -4.40152236e+00 | 5.90187497e+00 2.63086666e+00 -4.40152236e+00 6 6.11683930e+00 -7.15770484e+00 6.08009786e+00 | 6.11683930e+00 -7.15770484e+00 6.08009786e+00 7 -7.93175862e+00 7.79120001e+00 3.17406326e+00 | -7.93175862e+00 7.79120001e+00 3.17406326e+00 8 -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 | -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 9 5.90187497e+00 2.63086666e+00 -4.40152236e+00 | 5.90187497e+00 2.63086666e+00 -4.40152236e+00 10 6.11683930e+00 -7.15770484e+00 6.08009786e+00 | 6.11683930e+00 -7.15770484e+00 6.08009786e+00 11 -7.93175862e+00 7.79120001e+00 3.17406326e+00 | -7.93175862e+00 7.79120001e+00 3.17406326e+00 12 -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 | -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 13 5.90187497e+00 2.63086666e+00 -4.40152236e+00 | 5.90187497e+00 2.63086666e+00 -4.40152236e+00 14 6.11683930e+00 -7.15770484e+00 6.08009786e+00 | 6.11683930e+00 -7.15770484e+00 6.08009786e+00 15 -7.93175862e+00 7.79120001e+00 3.17406326e+00 | -7.93175862e+00 7.79120001e+00 3.17406326e+00 16 -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 | -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 17 5.90187497e+00 2.63086666e+00 -4.40152236e+00 | 5.90187497e+00 2.63086666e+00 -4.40152236e+00 18 6.11683930e+00 -7.15770484e+00 6.08009786e+00 | 6.11683930e+00 -7.15770484e+00 6.08009786e+00 19 -7.93175862e+00 7.79120001e+00 3.17406326e+00 | -7.93175862e+00 7.79120001e+00 3.17406326e+00 20 -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 | -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 21 5.90187497e+00 2.63086666e+00 -4.40152236e+00 | 5.90187497e+00 2.63086666e+00 -4.40152236e+00 22 6.11683930e+00 -7.15770484e+00 6.08009786e+00 | 6.11683930e+00 -7.15770484e+00 6.08009786e+00 23 -7.93175862e+00 7.79120001e+00 3.17406326e+00 | -7.93175862e+00 7.79120001e+00 3.17406326e+00 24 -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 | -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 25 5.90187497e+00 2.63086666e+00 -4.40152236e+00 | 5.90187497e+00 2.63086666e+00 -4.40152236e+00 26 6.11683930e+00 -7.15770484e+00 6.08009786e+00 | 6.11683930e+00 -7.15770484e+00 6.08009786e+00 27 -7.93175862e+00 7.79120001e+00 3.17406326e+00 | -7.93175862e+00 7.79120001e+00 3.17406326e+00 28 -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 | -4.08695565e+00 -3.26436184e+00 -4.85263876e+00 29 5.90187497e+00 2.63086666e+00 -4.40152236e+00 | 5.90187497e+00 2.63086666e+00 -4.40152236e+00 30 6.11683930e+00 -7.15770484e+00 6.08009786e+00 | 6.11683930e+00 -7.15770484e+00 6.08009786e+00 31 -7.93175862e+00 7.79120001e+00 3.17406326e+00 | -7.93175862e+00 7.79120001e+00 3.17406326e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 9.097031877454489 2^p V(r_1,...,r_N) = 9.097031877454512 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 4.65889683e+00 4.27863788e+00 -1.08360774e+01 | 4.65889683e+00 4.27863788e+00 -1.08360774e+01 1 -5.07154307e+00 -2.99300264e+00 -9.36942540e+00 | -5.07154307e+00 -2.99300264e+00 -9.36942540e+00 2 1.64117901e+00 2.08653789e+00 9.16822815e+00 | 1.64117901e+00 2.08653789e+00 9.16822815e+00 3 -1.22853277e+00 -3.37217313e+00 1.10372746e+01 | -1.22853277e+00 -3.37217313e+00 1.10372746e+01 4 4.65889683e+00 4.27863788e+00 -1.08360774e+01 | 4.65889683e+00 4.27863788e+00 -1.08360774e+01 5 -5.07154307e+00 -2.99300264e+00 -9.36942540e+00 | -5.07154307e+00 -2.99300264e+00 -9.36942540e+00 6 1.64117901e+00 2.08653789e+00 9.16822815e+00 | 1.64117901e+00 2.08653789e+00 9.16822815e+00 7 -1.22853277e+00 -3.37217313e+00 1.10372746e+01 | -1.22853277e+00 -3.37217313e+00 1.10372746e+01 8 4.65889683e+00 4.27863788e+00 -1.08360774e+01 | 4.65889683e+00 4.27863788e+00 -1.08360774e+01 9 -5.07154307e+00 -2.99300264e+00 -9.36942540e+00 | -5.07154307e+00 -2.99300264e+00 -9.36942540e+00 10 1.64117901e+00 2.08653789e+00 9.16822815e+00 | 1.64117901e+00 2.08653789e+00 9.16822815e+00 11 -1.22853277e+00 -3.37217313e+00 1.10372746e+01 | -1.22853277e+00 -3.37217313e+00 1.10372746e+01 12 4.65889683e+00 4.27863788e+00 -1.08360774e+01 | 4.65889683e+00 4.27863788e+00 -1.08360774e+01 13 -5.07154307e+00 -2.99300264e+00 -9.36942540e+00 | -5.07154307e+00 -2.99300264e+00 -9.36942540e+00 14 1.64117901e+00 2.08653789e+00 9.16822815e+00 | 1.64117901e+00 2.08653789e+00 9.16822815e+00 15 -1.22853277e+00 -3.37217313e+00 1.10372746e+01 | -1.22853277e+00 -3.37217313e+00 1.10372746e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 6.518627117933562 2^p V(r_1,...,r_N) = 6.518627117933544 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 1.17891576e+01 -9.79048419e+00 1.07562062e+01 | 1.17891576e+01 -9.79048419e+00 1.07562062e+01 1 -3.42912252e+00 1.00899872e+01 7.10037292e+00 | -3.42912252e+00 1.00899872e+01 7.10037292e+00 2 -1.03897071e+01 -8.98843142e+00 -1.18611812e+01 | -1.03897071e+01 -8.98843142e+00 -1.18611812e+01 3 2.02967200e+00 8.68892842e+00 -5.99539795e+00 | 2.02967200e+00 8.68892842e+00 -5.99539795e+00 4 1.17891576e+01 -9.79048419e+00 1.07562062e+01 | 1.17891576e+01 -9.79048419e+00 1.07562062e+01 5 -3.42912252e+00 1.00899872e+01 7.10037292e+00 | -3.42912252e+00 1.00899872e+01 7.10037292e+00 6 -1.03897071e+01 -8.98843142e+00 -1.18611812e+01 | -1.03897071e+01 -8.98843142e+00 -1.18611812e+01 7 2.02967200e+00 8.68892842e+00 -5.99539795e+00 | 2.02967200e+00 8.68892842e+00 -5.99539795e+00 8 1.17891576e+01 -9.79048419e+00 1.07562062e+01 | 1.17891576e+01 -9.79048419e+00 1.07562062e+01 9 -3.42912252e+00 1.00899872e+01 7.10037292e+00 | -3.42912252e+00 1.00899872e+01 7.10037292e+00 10 -1.03897071e+01 -8.98843142e+00 -1.18611812e+01 | -1.03897071e+01 -8.98843142e+00 -1.18611812e+01 11 2.02967200e+00 8.68892842e+00 -5.99539795e+00 | 2.02967200e+00 8.68892842e+00 -5.99539795e+00 12 1.17891576e+01 -9.79048419e+00 1.07562062e+01 | 1.17891576e+01 -9.79048419e+00 1.07562062e+01 13 -3.42912252e+00 1.00899872e+01 7.10037292e+00 | -3.42912252e+00 1.00899872e+01 7.10037292e+00 14 -1.03897071e+01 -8.98843142e+00 -1.18611812e+01 | -1.03897071e+01 -8.98843142e+00 -1.18611812e+01 15 2.02967200e+00 8.68892842e+00 -5.99539795e+00 | 2.02967200e+00 8.68892842e+00 -5.99539795e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -4.615990920779374 2^p V(r_1,...,r_N) = -4.615990920779364 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 -8.02148643e-01 -7.80477878e+00 -7.33568220e+00 | -8.02148643e-01 -7.80477878e+00 -7.33568220e+00 1 1.69082580e+00 7.43781073e+00 -7.13397527e+00 | 1.69082580e+00 7.43781073e+00 -7.13397527e+00 2 8.84345591e-01 -7.45824159e+00 7.80749182e+00 | 8.84345591e-01 -7.45824159e+00 7.80749182e+00 3 -1.77302275e+00 7.82520963e+00 6.66216564e+00 | -1.77302275e+00 7.82520963e+00 6.66216564e+00 4 -8.02148643e-01 -7.80477878e+00 -7.33568220e+00 | -8.02148643e-01 -7.80477878e+00 -7.33568220e+00 5 1.69082580e+00 7.43781073e+00 -7.13397527e+00 | 1.69082580e+00 7.43781073e+00 -7.13397527e+00 6 8.84345591e-01 -7.45824159e+00 7.80749182e+00 | 8.84345591e-01 -7.45824159e+00 7.80749182e+00 7 -1.77302275e+00 7.82520963e+00 6.66216564e+00 | -1.77302275e+00 7.82520963e+00 6.66216564e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = -4.907927530993903 2^p V(r_1,...,r_N) = -4.907927530993898 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 -8.78122623e+00 4.04898072e+00 4.61162809e-01 | -8.78122623e+00 4.04898072e+00 4.61162809e-01 1 1.04507292e+01 -2.10533498e+00 5.76631049e+00 | 1.04507292e+01 -2.10533498e+00 5.76631049e+00 2 9.70024439e+00 1.31383041e+00 -2.18640023e+00 | 9.70024439e+00 1.31383041e+00 -2.18640023e+00 3 -1.13697474e+01 -3.25747615e+00 -4.04107307e+00 | -1.13697474e+01 -3.25747615e+00 -4.04107307e+00 4 -8.78122623e+00 4.04898072e+00 4.61162809e-01 | -8.78122623e+00 4.04898072e+00 4.61162809e-01 5 1.04507292e+01 -2.10533498e+00 5.76631049e+00 | 1.04507292e+01 -2.10533498e+00 5.76631049e+00 6 9.70024439e+00 1.31383041e+00 -2.18640023e+00 | 9.70024439e+00 1.31383041e+00 -2.18640023e+00 7 -1.13697474e+01 -3.25747615e+00 -4.04107307e+00 | -1.13697474e+01 -3.25747615e+00 -4.04107307e+00 8 -8.78122623e+00 4.04898072e+00 4.61162809e-01 | -8.78122623e+00 4.04898072e+00 4.61162809e-01 9 1.04507292e+01 -2.10533498e+00 5.76631049e+00 | 1.04507292e+01 -2.10533498e+00 5.76631049e+00 10 9.70024439e+00 1.31383041e+00 -2.18640023e+00 | 9.70024439e+00 1.31383041e+00 -2.18640023e+00 11 -1.13697474e+01 -3.25747615e+00 -4.04107307e+00 | -1.13697474e+01 -3.25747615e+00 -4.04107307e+00 12 -8.78122623e+00 4.04898072e+00 4.61162809e-01 | -8.78122623e+00 4.04898072e+00 4.61162809e-01 13 1.04507292e+01 -2.10533498e+00 5.76631049e+00 | 1.04507292e+01 -2.10533498e+00 5.76631049e+00 14 9.70024439e+00 1.31383041e+00 -2.18640023e+00 | 9.70024439e+00 1.31383041e+00 -2.18640023e+00 15 -1.13697474e+01 -3.25747615e+00 -4.04107307e+00 | -1.13697474e+01 -3.25747615e+00 -4.04107307e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.71115093438778 2^p V(r_1,...,r_N) = 33.71115093438779 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 -1.77481614e+01 -1.38675722e+01 -2.96645184e+01 | -1.77481614e+01 -1.38675722e+01 -2.96645184e+01 1 1.43705313e+01 -2.94098788e+01 -4.03766159e+01 | 1.43705313e+01 -2.94098788e+01 -4.03766159e+01 2 1.37584770e+01 2.83290566e+01 4.32544086e+01 | 1.37584770e+01 2.83290566e+01 4.32544086e+01 3 -1.03808470e+01 1.49483943e+01 2.67867257e+01 | -1.03808470e+01 1.49483943e+01 2.67867257e+01 4 -1.77481614e+01 -1.38675722e+01 -2.96645184e+01 | -1.77481614e+01 -1.38675722e+01 -2.96645184e+01 5 1.43705313e+01 -2.94098788e+01 -4.03766159e+01 | 1.43705313e+01 -2.94098788e+01 -4.03766159e+01 6 1.37584770e+01 2.83290566e+01 4.32544086e+01 | 1.37584770e+01 2.83290566e+01 4.32544086e+01 7 -1.03808470e+01 1.49483943e+01 2.67867257e+01 | -1.03808470e+01 1.49483943e+01 2.67867257e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = -10.668522744230597 2^p V(r_1,...,r_N) = -10.668522744230582 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 -5.68563955e+00 -6.54429034e+00 -2.62144736e+00 | -5.68563955e+00 -6.54429034e+00 -2.62144736e+00 1 5.99857176e+00 6.43247380e+00 -3.10786193e+00 | 5.99857176e+00 6.43247380e+00 -3.10786193e+00 2 4.12342207e+00 -5.23366567e+00 2.17623532e+00 | 4.12342207e+00 -5.23366567e+00 2.17623532e+00 3 -4.43635429e+00 5.34548220e+00 3.55307397e+00 | -4.43635429e+00 5.34548220e+00 3.55307397e+00 4 -5.68563955e+00 -6.54429034e+00 -2.62144736e+00 | -5.68563955e+00 -6.54429034e+00 -2.62144736e+00 5 5.99857176e+00 6.43247380e+00 -3.10786193e+00 | 5.99857176e+00 6.43247380e+00 -3.10786193e+00 6 4.12342207e+00 -5.23366567e+00 2.17623532e+00 | 4.12342207e+00 -5.23366567e+00 2.17623532e+00 7 -4.43635429e+00 5.34548220e+00 3.55307397e+00 | -4.43635429e+00 5.34548220e+00 3.55307397e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -137.04328665066404 2^p V(r_1,...,r_N) = -137.04328665066276 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 -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 | -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 1 3.54102781e+00 9.50601977e+00 1.98209867e+00 | 3.54102781e+00 9.50601977e+00 1.98209867e+00 2 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 | 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 3 -5.06782204e+00 6.02017046e+00 3.71334212e+00 | -5.06782204e+00 6.02017046e+00 3.71334212e+00 4 -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 | -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 5 3.54102781e+00 9.50601977e+00 1.98209867e+00 | 3.54102781e+00 9.50601977e+00 1.98209867e+00 6 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 | 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 7 -5.06782204e+00 6.02017046e+00 3.71334212e+00 | -5.06782204e+00 6.02017046e+00 3.71334212e+00 8 -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 | -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 9 3.54102781e+00 9.50601977e+00 1.98209867e+00 | 3.54102781e+00 9.50601977e+00 1.98209867e+00 10 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 | 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 11 -5.06782204e+00 6.02017046e+00 3.71334212e+00 | -5.06782204e+00 6.02017046e+00 3.71334212e+00 12 -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 | -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 13 3.54102781e+00 9.50601977e+00 1.98209867e+00 | 3.54102781e+00 9.50601977e+00 1.98209867e+00 14 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 | 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 15 -5.06782204e+00 6.02017046e+00 3.71334212e+00 | -5.06782204e+00 6.02017046e+00 3.71334212e+00 16 -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 | -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 17 3.54102781e+00 9.50601977e+00 1.98209867e+00 | 3.54102781e+00 9.50601977e+00 1.98209867e+00 18 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 | 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 19 -5.06782204e+00 6.02017046e+00 3.71334212e+00 | -5.06782204e+00 6.02017046e+00 3.71334212e+00 20 -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 | -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 21 3.54102781e+00 9.50601977e+00 1.98209867e+00 | 3.54102781e+00 9.50601977e+00 1.98209867e+00 22 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 | 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 23 -5.06782204e+00 6.02017046e+00 3.71334212e+00 | -5.06782204e+00 6.02017046e+00 3.71334212e+00 24 -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 | -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 25 3.54102781e+00 9.50601977e+00 1.98209867e+00 | 3.54102781e+00 9.50601977e+00 1.98209867e+00 26 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 | 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 27 -5.06782204e+00 6.02017046e+00 3.71334212e+00 | -5.06782204e+00 6.02017046e+00 3.71334212e+00 28 -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 | -6.17460625e+00 -1.25920184e+01 -2.76732938e+00 29 3.54102781e+00 9.50601977e+00 1.98209867e+00 | 3.54102781e+00 9.50601977e+00 1.98209867e+00 30 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 | 7.70140048e+00 -2.93417184e+00 -2.92811141e+00 31 -5.06782204e+00 6.02017046e+00 3.71334212e+00 | -5.06782204e+00 6.02017046e+00 3.71334212e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.849827709968812 2^p V(r_1,...,r_N) = 15.849827709968725 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 1.80747900e+00 -1.00482070e+01 -1.63857631e+01 | 1.80747900e+00 -1.00482070e+01 -1.63857631e+01 1 -1.33597223e+00 9.19928329e+00 -1.49009917e+01 | -1.33597223e+00 9.19928329e+00 -1.49009917e+01 2 -3.41331791e+00 -8.21057448e+00 1.44898689e+01 | -3.41331791e+00 -8.21057448e+00 1.44898689e+01 3 2.94181115e+00 9.05949817e+00 1.67968859e+01 | 2.94181115e+00 9.05949817e+00 1.67968859e+01 4 1.80747900e+00 -1.00482070e+01 -1.63857631e+01 | 1.80747900e+00 -1.00482070e+01 -1.63857631e+01 5 -1.33597223e+00 9.19928329e+00 -1.49009917e+01 | -1.33597223e+00 9.19928329e+00 -1.49009917e+01 6 -3.41331791e+00 -8.21057448e+00 1.44898689e+01 | -3.41331791e+00 -8.21057448e+00 1.44898689e+01 7 2.94181115e+00 9.05949817e+00 1.67968859e+01 | 2.94181115e+00 9.05949817e+00 1.67968859e+01 8 1.80747900e+00 -1.00482070e+01 -1.63857631e+01 | 1.80747900e+00 -1.00482070e+01 -1.63857631e+01 9 -1.33597223e+00 9.19928329e+00 -1.49009917e+01 | -1.33597223e+00 9.19928329e+00 -1.49009917e+01 10 -3.41331791e+00 -8.21057448e+00 1.44898689e+01 | -3.41331791e+00 -8.21057448e+00 1.44898689e+01 11 2.94181115e+00 9.05949817e+00 1.67968859e+01 | 2.94181115e+00 9.05949817e+00 1.67968859e+01 12 1.80747900e+00 -1.00482070e+01 -1.63857631e+01 | 1.80747900e+00 -1.00482070e+01 -1.63857631e+01 13 -1.33597223e+00 9.19928329e+00 -1.49009917e+01 | -1.33597223e+00 9.19928329e+00 -1.49009917e+01 14 -3.41331791e+00 -8.21057448e+00 1.44898689e+01 | -3.41331791e+00 -8.21057448e+00 1.44898689e+01 15 2.94181115e+00 9.05949817e+00 1.67968859e+01 | 2.94181115e+00 9.05949817e+00 1.67968859e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.848467361553292 2^p V(r_1,...,r_N) = -8.848467361553368 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 -5.15001160e-02 -1.17333913e+01 -7.41182613e+00 | -5.15001160e-02 -1.17333913e+01 -7.41182613e+00 1 -3.48800870e+00 1.30501317e+01 -3.26990572e+00 | -3.48800870e+00 1.30501317e+01 -3.26990572e+00 2 -9.50443194e-01 -1.18872251e+01 6.27404111e+00 | -9.50443194e-01 -1.18872251e+01 6.27404111e+00 3 4.48995201e+00 1.05704847e+01 4.40769074e+00 | 4.48995201e+00 1.05704847e+01 4.40769074e+00 4 -5.15001160e-02 -1.17333913e+01 -7.41182613e+00 | -5.15001160e-02 -1.17333913e+01 -7.41182613e+00 5 -3.48800870e+00 1.30501317e+01 -3.26990572e+00 | -3.48800870e+00 1.30501317e+01 -3.26990572e+00 6 -9.50443194e-01 -1.18872251e+01 6.27404111e+00 | -9.50443194e-01 -1.18872251e+01 6.27404111e+00 7 4.48995201e+00 1.05704847e+01 4.40769074e+00 | 4.48995201e+00 1.05704847e+01 4.40769074e+00 8 -5.15001160e-02 -1.17333913e+01 -7.41182613e+00 | -5.15001160e-02 -1.17333913e+01 -7.41182613e+00 9 -3.48800870e+00 1.30501317e+01 -3.26990572e+00 | -3.48800870e+00 1.30501317e+01 -3.26990572e+00 10 -9.50443194e-01 -1.18872251e+01 6.27404111e+00 | -9.50443194e-01 -1.18872251e+01 6.27404111e+00 11 4.48995201e+00 1.05704847e+01 4.40769074e+00 | 4.48995201e+00 1.05704847e+01 4.40769074e+00 12 -5.15001160e-02 -1.17333913e+01 -7.41182613e+00 | -5.15001160e-02 -1.17333913e+01 -7.41182613e+00 13 -3.48800870e+00 1.30501317e+01 -3.26990572e+00 | -3.48800870e+00 1.30501317e+01 -3.26990572e+00 14 -9.50443194e-01 -1.18872251e+01 6.27404111e+00 | -9.50443194e-01 -1.18872251e+01 6.27404111e+00 15 4.48995201e+00 1.05704847e+01 4.40769074e+00 | 4.48995201e+00 1.05704847e+01 4.40769074e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.611707633518726 2^p V(r_1,...,r_N) = -8.611707633518721 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 5.67880337e+00 -8.29901416e+00 -9.47386222e+00 | 5.67880337e+00 -8.29901416e+00 -9.47386222e+00 1 -3.85638267e+00 1.01690529e+01 -1.09671373e+01 | -3.85638267e+00 1.01690529e+01 -1.09671373e+01 2 -4.21394498e+00 -1.12098798e+01 9.41094034e+00 | -4.21394498e+00 -1.12098798e+01 9.41094034e+00 3 2.39152428e+00 9.33984111e+00 1.10300591e+01 | 2.39152428e+00 9.33984111e+00 1.10300591e+01 4 5.67880337e+00 -8.29901416e+00 -9.47386222e+00 | 5.67880337e+00 -8.29901416e+00 -9.47386222e+00 5 -3.85638267e+00 1.01690529e+01 -1.09671373e+01 | -3.85638267e+00 1.01690529e+01 -1.09671373e+01 6 -4.21394498e+00 -1.12098798e+01 9.41094034e+00 | -4.21394498e+00 -1.12098798e+01 9.41094034e+00 7 2.39152428e+00 9.33984111e+00 1.10300591e+01 | 2.39152428e+00 9.33984111e+00 1.10300591e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.4536428586263108 2^p V(r_1,...,r_N) = -0.4536428586263394 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 -1.50326406e+01 -2.52471129e+00 2.62192809e+00 | -1.50326406e+01 -2.52471129e+00 2.62192809e+00 1 1.33696886e+01 3.79229788e+00 1.57703983e+00 | 1.33696886e+01 3.79229788e+00 1.57703983e+00 2 1.65890510e+01 -4.88901514e+00 -2.62186385e+00 | 1.65890510e+01 -4.88901514e+00 -2.62186385e+00 3 -1.49260989e+01 3.62142856e+00 -1.57710406e+00 | -1.49260989e+01 3.62142856e+00 -1.57710406e+00 4 -1.50326406e+01 -2.52471129e+00 2.62192809e+00 | -1.50326406e+01 -2.52471129e+00 2.62192809e+00 5 1.33696886e+01 3.79229788e+00 1.57703983e+00 | 1.33696886e+01 3.79229788e+00 1.57703983e+00 6 1.65890510e+01 -4.88901514e+00 -2.62186385e+00 | 1.65890510e+01 -4.88901514e+00 -2.62186385e+00 7 -1.49260989e+01 3.62142856e+00 -1.57710406e+00 | -1.49260989e+01 3.62142856e+00 -1.57710406e+00 8 -1.50326406e+01 -2.52471129e+00 2.62192809e+00 | -1.50326406e+01 -2.52471129e+00 2.62192809e+00 9 1.33696886e+01 3.79229788e+00 1.57703983e+00 | 1.33696886e+01 3.79229788e+00 1.57703983e+00 10 1.65890510e+01 -4.88901514e+00 -2.62186385e+00 | 1.65890510e+01 -4.88901514e+00 -2.62186385e+00 11 -1.49260989e+01 3.62142856e+00 -1.57710406e+00 | -1.49260989e+01 3.62142856e+00 -1.57710406e+00 12 -1.50326406e+01 -2.52471129e+00 2.62192809e+00 | -1.50326406e+01 -2.52471129e+00 2.62192809e+00 13 1.33696886e+01 3.79229788e+00 1.57703983e+00 | 1.33696886e+01 3.79229788e+00 1.57703983e+00 14 1.65890510e+01 -4.88901514e+00 -2.62186385e+00 | 1.65890510e+01 -4.88901514e+00 -2.62186385e+00 15 -1.49260989e+01 3.62142856e+00 -1.57710406e+00 | -1.49260989e+01 3.62142856e+00 -1.57710406e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.47725830432655 2^p V(r_1,...,r_N) = 16.47725830432657 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 -1.86753603e+01 9.73025980e+00 -1.24397960e+01 | -1.86753603e+01 9.73025980e+00 -1.24397960e+01 1 1.62417036e+01 -9.09550649e+00 -1.24403654e+01 | 1.62417036e+01 -9.09550649e+00 -1.24403654e+01 2 1.44836119e+01 3.29226460e+00 1.26090118e+01 | 1.44836119e+01 3.29226460e+00 1.26090118e+01 3 -1.20499553e+01 -3.92701791e+00 1.22711496e+01 | -1.20499553e+01 -3.92701791e+00 1.22711496e+01 4 -1.86753603e+01 9.73025980e+00 -1.24397960e+01 | -1.86753603e+01 9.73025980e+00 -1.24397960e+01 5 1.62417036e+01 -9.09550649e+00 -1.24403654e+01 | 1.62417036e+01 -9.09550649e+00 -1.24403654e+01 6 1.44836119e+01 3.29226460e+00 1.26090118e+01 | 1.44836119e+01 3.29226460e+00 1.26090118e+01 7 -1.20499553e+01 -3.92701791e+00 1.22711496e+01 | -1.20499553e+01 -3.92701791e+00 1.22711496e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.941603868450864 2^p V(r_1,...,r_N) = -1.9416038684508592 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 -9.57364414e+00 -1.29768166e+01 3.31821923e+00 | -9.57364414e+00 -1.29768166e+01 3.31821923e+00 1 1.00418407e+01 1.16646560e+01 2.65554439e+00 | 1.00418407e+01 1.16646560e+01 2.65554439e+00 2 1.10211225e+01 -9.10688855e+00 -5.06925524e+00 | 1.10211225e+01 -9.10688855e+00 -5.06925524e+00 3 -1.14893190e+01 1.04190491e+01 -9.04508381e-01 | -1.14893190e+01 1.04190491e+01 -9.04508381e-01 4 -9.57364414e+00 -1.29768166e+01 3.31821923e+00 | -9.57364414e+00 -1.29768166e+01 3.31821923e+00 5 1.00418407e+01 1.16646560e+01 2.65554439e+00 | 1.00418407e+01 1.16646560e+01 2.65554439e+00 6 1.10211225e+01 -9.10688855e+00 -5.06925524e+00 | 1.10211225e+01 -9.10688855e+00 -5.06925524e+00 7 -1.14893190e+01 1.04190491e+01 -9.04508381e-01 | -1.14893190e+01 1.04190491e+01 -9.04508381e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = -8.088233111998127 2^p V(r_1,...,r_N) = -8.088233111999127 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 1.80440541e+01 1.45937791e+01 -2.54250152e+01 | 1.80440541e+01 1.45937791e+01 -2.54250152e+01 1 -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 | -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 2 -2.20110450e+01 7.03716593e+00 1.59448094e+01 | -2.20110450e+01 7.03716593e+00 1.59448094e+01 3 1.21218173e+01 -1.65731026e+01 1.18691099e+01 | 1.21218173e+01 -1.65731026e+01 1.18691099e+01 4 1.80440541e+01 1.45937791e+01 -2.54250152e+01 | 1.80440541e+01 1.45937791e+01 -2.54250152e+01 5 -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 | -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 6 -2.20110450e+01 7.03716593e+00 1.59448094e+01 | -2.20110450e+01 7.03716593e+00 1.59448094e+01 7 1.21218173e+01 -1.65731026e+01 1.18691099e+01 | 1.21218173e+01 -1.65731026e+01 1.18691099e+01 8 1.80440541e+01 1.45937791e+01 -2.54250152e+01 | 1.80440541e+01 1.45937791e+01 -2.54250152e+01 9 -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 | -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 10 -2.20110450e+01 7.03716593e+00 1.59448094e+01 | -2.20110450e+01 7.03716593e+00 1.59448094e+01 11 1.21218173e+01 -1.65731026e+01 1.18691099e+01 | 1.21218173e+01 -1.65731026e+01 1.18691099e+01 12 1.80440541e+01 1.45937791e+01 -2.54250152e+01 | 1.80440541e+01 1.45937791e+01 -2.54250152e+01 13 -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 | -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 14 -2.20110450e+01 7.03716593e+00 1.59448094e+01 | -2.20110450e+01 7.03716593e+00 1.59448094e+01 15 1.21218173e+01 -1.65731026e+01 1.18691099e+01 | 1.21218173e+01 -1.65731026e+01 1.18691099e+01 16 1.80440541e+01 1.45937791e+01 -2.54250152e+01 | 1.80440541e+01 1.45937791e+01 -2.54250152e+01 17 -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 | -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 18 -2.20110450e+01 7.03716593e+00 1.59448094e+01 | -2.20110450e+01 7.03716593e+00 1.59448094e+01 19 1.21218173e+01 -1.65731026e+01 1.18691099e+01 | 1.21218173e+01 -1.65731026e+01 1.18691099e+01 20 1.80440541e+01 1.45937791e+01 -2.54250152e+01 | 1.80440541e+01 1.45937791e+01 -2.54250152e+01 21 -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 | -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 22 -2.20110450e+01 7.03716593e+00 1.59448094e+01 | -2.20110450e+01 7.03716593e+00 1.59448094e+01 23 1.21218173e+01 -1.65731026e+01 1.18691099e+01 | 1.21218173e+01 -1.65731026e+01 1.18691099e+01 24 1.80440541e+01 1.45937791e+01 -2.54250152e+01 | 1.80440541e+01 1.45937791e+01 -2.54250152e+01 25 -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 | -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 26 -2.20110450e+01 7.03716593e+00 1.59448094e+01 | -2.20110450e+01 7.03716593e+00 1.59448094e+01 27 1.21218173e+01 -1.65731026e+01 1.18691099e+01 | 1.21218173e+01 -1.65731026e+01 1.18691099e+01 28 1.80440541e+01 1.45937791e+01 -2.54250152e+01 | 1.80440541e+01 1.45937791e+01 -2.54250152e+01 29 -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 | -8.15482643e+00 -5.05784245e+00 -2.38890410e+00 30 -2.20110450e+01 7.03716593e+00 1.59448094e+01 | -2.20110450e+01 7.03716593e+00 1.59448094e+01 31 1.21218173e+01 -1.65731026e+01 1.18691099e+01 | 1.21218173e+01 -1.65731026e+01 1.18691099e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -12.341195316780865 2^p V(r_1,...,r_N) = -12.34119531678081 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 1.24221989e+00 1.80211322e+00 -1.07248118e+01 | 1.24221989e+00 1.80211322e+00 -1.07248118e+01 1 -1.96692921e+00 -1.81290038e+00 -9.39850195e+00 | -1.96692921e+00 -1.81290038e+00 -9.39850195e+00 2 3.17704670e+00 -2.09854097e+00 9.70010504e+00 | 3.17704670e+00 -2.09854097e+00 9.70010504e+00 3 -2.45233738e+00 2.10932814e+00 1.04232087e+01 | -2.45233738e+00 2.10932814e+00 1.04232087e+01 4 1.24221989e+00 1.80211322e+00 -1.07248118e+01 | 1.24221989e+00 1.80211322e+00 -1.07248118e+01 5 -1.96692921e+00 -1.81290038e+00 -9.39850195e+00 | -1.96692921e+00 -1.81290038e+00 -9.39850195e+00 6 3.17704670e+00 -2.09854097e+00 9.70010504e+00 | 3.17704670e+00 -2.09854097e+00 9.70010504e+00 7 -2.45233738e+00 2.10932814e+00 1.04232087e+01 | -2.45233738e+00 2.10932814e+00 1.04232087e+01 8 1.24221989e+00 1.80211322e+00 -1.07248118e+01 | 1.24221989e+00 1.80211322e+00 -1.07248118e+01 9 -1.96692921e+00 -1.81290038e+00 -9.39850195e+00 | -1.96692921e+00 -1.81290038e+00 -9.39850195e+00 10 3.17704670e+00 -2.09854097e+00 9.70010504e+00 | 3.17704670e+00 -2.09854097e+00 9.70010504e+00 11 -2.45233738e+00 2.10932814e+00 1.04232087e+01 | -2.45233738e+00 2.10932814e+00 1.04232087e+01 12 1.24221989e+00 1.80211322e+00 -1.07248118e+01 | 1.24221989e+00 1.80211322e+00 -1.07248118e+01 13 -1.96692921e+00 -1.81290038e+00 -9.39850195e+00 | -1.96692921e+00 -1.81290038e+00 -9.39850195e+00 14 3.17704670e+00 -2.09854097e+00 9.70010504e+00 | 3.17704670e+00 -2.09854097e+00 9.70010504e+00 15 -2.45233738e+00 2.10932814e+00 1.04232087e+01 | -2.45233738e+00 2.10932814e+00 1.04232087e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 7.075308882322114 2^p V(r_1,...,r_N) = 7.075308882322216 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 2.97905391e+01 -9.90210044e+00 3.25396055e+01 | 2.97905391e+01 -9.90210044e+00 3.25396055e+01 1 4.83055696e+00 6.12434611e+00 8.67182283e+00 | 4.83055696e+00 6.12434611e+00 8.67182283e+00 2 -3.25560691e+01 -4.67521821e+00 -3.23649077e+01 | -3.25560691e+01 -4.67521821e+00 -3.23649077e+01 3 -2.06502695e+00 8.45297254e+00 -8.84652061e+00 | -2.06502695e+00 8.45297254e+00 -8.84652061e+00 4 2.97905391e+01 -9.90210044e+00 3.25396055e+01 | 2.97905391e+01 -9.90210044e+00 3.25396055e+01 5 4.83055696e+00 6.12434611e+00 8.67182283e+00 | 4.83055696e+00 6.12434611e+00 8.67182283e+00 6 -3.25560691e+01 -4.67521821e+00 -3.23649077e+01 | -3.25560691e+01 -4.67521821e+00 -3.23649077e+01 7 -2.06502695e+00 8.45297254e+00 -8.84652061e+00 | -2.06502695e+00 8.45297254e+00 -8.84652061e+00 8 2.97905391e+01 -9.90210044e+00 3.25396055e+01 | 2.97905391e+01 -9.90210044e+00 3.25396055e+01 9 4.83055696e+00 6.12434611e+00 8.67182283e+00 | 4.83055696e+00 6.12434611e+00 8.67182283e+00 10 -3.25560691e+01 -4.67521821e+00 -3.23649077e+01 | -3.25560691e+01 -4.67521821e+00 -3.23649077e+01 11 -2.06502695e+00 8.45297254e+00 -8.84652061e+00 | -2.06502695e+00 8.45297254e+00 -8.84652061e+00 12 2.97905391e+01 -9.90210044e+00 3.25396055e+01 | 2.97905391e+01 -9.90210044e+00 3.25396055e+01 13 4.83055696e+00 6.12434611e+00 8.67182283e+00 | 4.83055696e+00 6.12434611e+00 8.67182283e+00 14 -3.25560691e+01 -4.67521821e+00 -3.23649077e+01 | -3.25560691e+01 -4.67521821e+00 -3.23649077e+01 15 -2.06502695e+00 8.45297254e+00 -8.84652061e+00 | -2.06502695e+00 8.45297254e+00 -8.84652061e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = 2.902664398458464 2^p V(r_1,...,r_N) = 2.902664398458473 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 -5.83867647e+00 -9.69148905e+00 -1.14272366e+01 | -5.83867647e+00 -9.69148905e+00 -1.14272366e+01 1 3.59487117e+00 1.33100743e+01 -1.17340640e+01 | 3.59487117e+00 1.33100743e+01 -1.17340640e+01 2 5.73657794e+00 -1.25260034e+01 1.44485646e+01 | 5.73657794e+00 -1.25260034e+01 1.44485646e+01 3 -3.49277264e+00 8.90741811e+00 8.71273602e+00 | -3.49277264e+00 8.90741811e+00 8.71273602e+00 4 -5.83867647e+00 -9.69148905e+00 -1.14272366e+01 | -5.83867647e+00 -9.69148905e+00 -1.14272366e+01 5 3.59487117e+00 1.33100743e+01 -1.17340640e+01 | 3.59487117e+00 1.33100743e+01 -1.17340640e+01 6 5.73657794e+00 -1.25260034e+01 1.44485646e+01 | 5.73657794e+00 -1.25260034e+01 1.44485646e+01 7 -3.49277264e+00 8.90741811e+00 8.71273602e+00 | -3.49277264e+00 8.90741811e+00 8.71273602e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.593222339159617 2^p V(r_1,...,r_N) = -5.593222339159672 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 -1.04224926e+01 -3.94158872e+00 -4.91454275e+00 | -1.04224926e+01 -3.94158872e+00 -4.91454275e+00 1 1.18131068e+01 -1.56499009e+00 -4.83662574e+00 | 1.18131068e+01 -1.56499009e+00 -4.83662574e+00 2 1.09719576e+01 2.84409617e+00 2.28575664e+00 | 1.09719576e+01 2.84409617e+00 2.28575664e+00 3 -1.23625717e+01 2.66248263e+00 7.46541185e+00 | -1.23625717e+01 2.66248263e+00 7.46541185e+00 4 -1.04224926e+01 -3.94158872e+00 -4.91454275e+00 | -1.04224926e+01 -3.94158872e+00 -4.91454275e+00 5 1.18131068e+01 -1.56499009e+00 -4.83662574e+00 | 1.18131068e+01 -1.56499009e+00 -4.83662574e+00 6 1.09719576e+01 2.84409617e+00 2.28575664e+00 | 1.09719576e+01 2.84409617e+00 2.28575664e+00 7 -1.23625717e+01 2.66248263e+00 7.46541185e+00 | -1.23625717e+01 2.66248263e+00 7.46541185e+00 8 -1.04224926e+01 -3.94158872e+00 -4.91454275e+00 | -1.04224926e+01 -3.94158872e+00 -4.91454275e+00 9 1.18131068e+01 -1.56499009e+00 -4.83662574e+00 | 1.18131068e+01 -1.56499009e+00 -4.83662574e+00 10 1.09719576e+01 2.84409617e+00 2.28575664e+00 | 1.09719576e+01 2.84409617e+00 2.28575664e+00 11 -1.23625717e+01 2.66248263e+00 7.46541185e+00 | -1.23625717e+01 2.66248263e+00 7.46541185e+00 12 -1.04224926e+01 -3.94158872e+00 -4.91454275e+00 | -1.04224926e+01 -3.94158872e+00 -4.91454275e+00 13 1.18131068e+01 -1.56499009e+00 -4.83662574e+00 | 1.18131068e+01 -1.56499009e+00 -4.83662574e+00 14 1.09719576e+01 2.84409617e+00 2.28575664e+00 | 1.09719576e+01 2.84409617e+00 2.28575664e+00 15 -1.23625717e+01 2.66248263e+00 7.46541185e+00 | -1.23625717e+01 2.66248263e+00 7.46541185e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = 1.408139200667213 2^p V(r_1,...,r_N) = 1.4081392006672242 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 -1.16073108e+01 -3.60783808e+00 -8.32280181e+00 | -1.16073108e+01 -3.60783808e+00 -8.32280181e+00 1 8.64206913e+00 4.89727035e+00 -1.04552559e+01 | 8.64206913e+00 4.89727035e+00 -1.04552559e+01 2 1.09621804e+01 -2.29363928e+00 9.44867697e+00 | 1.09621804e+01 -2.29363928e+00 9.44867697e+00 3 -7.99693866e+00 1.00420702e+00 9.32938072e+00 | -7.99693866e+00 1.00420702e+00 9.32938072e+00 4 -1.16073108e+01 -3.60783808e+00 -8.32280181e+00 | -1.16073108e+01 -3.60783808e+00 -8.32280181e+00 5 8.64206913e+00 4.89727035e+00 -1.04552559e+01 | 8.64206913e+00 4.89727035e+00 -1.04552559e+01 6 1.09621804e+01 -2.29363928e+00 9.44867697e+00 | 1.09621804e+01 -2.29363928e+00 9.44867697e+00 7 -7.99693866e+00 1.00420702e+00 9.32938072e+00 | -7.99693866e+00 1.00420702e+00 9.32938072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -9.10321356527961 2^p V(r_1,...,r_N) = -9.103213565279598 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 -6.90746074e+00 -6.81772929e+00 -1.06124145e-01 | -6.90746074e+00 -6.81772929e+00 -1.06124145e-01 1 6.57440285e+00 7.15399261e+00 -1.55702154e+00 | 6.57440285e+00 7.15399261e+00 -1.55702154e+00 2 4.89920411e+00 -6.57252676e+00 -1.33447978e+00 | 4.89920411e+00 -6.57252676e+00 -1.33447978e+00 3 -4.56614622e+00 6.23626345e+00 2.99762546e+00 | -4.56614622e+00 6.23626345e+00 2.99762546e+00 4 -6.90746074e+00 -6.81772929e+00 -1.06124145e-01 | -6.90746074e+00 -6.81772929e+00 -1.06124145e-01 5 6.57440285e+00 7.15399261e+00 -1.55702154e+00 | 6.57440285e+00 7.15399261e+00 -1.55702154e+00 6 4.89920411e+00 -6.57252676e+00 -1.33447978e+00 | 4.89920411e+00 -6.57252676e+00 -1.33447978e+00 7 -4.56614622e+00 6.23626345e+00 2.99762546e+00 | -4.56614622e+00 6.23626345e+00 2.99762546e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = TTT (Configuration in file "config-CoCrCuFeNi-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)) = -235.4895231145984 2^p V(r_1,...,r_N) = -235.48952311461144 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 -5.78451296e+00 -9.93226715e-02 1.09894356e+01 | -5.78451296e+00 -9.93226715e-02 1.09894356e+01 1 -2.39113322e+00 6.03442839e+00 6.56749734e+00 | -2.39113322e+00 6.03442839e+00 6.56749734e+00 2 -1.35486406e+01 -3.56220529e+00 1.12129814e+01 | -1.35486406e+01 -3.56220529e+00 1.12129814e+01 3 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 | 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 4 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 | 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 5 2.26677065e+00 -4.28273480e-01 2.12760436e+00 | 2.26677065e+00 -4.28273480e-01 2.12760436e+00 6 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 | 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 7 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 | 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 8 6.14272054e+00 1.30211342e+00 3.05024034e+00 | 6.14272054e+00 1.30211342e+00 3.05024034e+00 9 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 | 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 10 -1.03637286e+01 3.09595701e+00 -2.62503694e+00 | -1.03637286e+01 3.09595701e+00 -2.62503694e+00 11 6.23361579e+00 1.09063760e+01 -1.70974380e+01 | 6.23361579e+00 1.09063760e+01 -1.70974380e+01 12 3.08434785e+00 4.81258236e+00 -6.11413006e+00 | 3.08434785e+00 4.81258236e+00 -6.11413006e+00 13 -4.05680548e+00 -2.59419331e+00 1.40022765e+01 | -4.05680548e+00 -2.59419331e+00 1.40022765e+01 14 -2.19616412e+00 -2.92286820e-01 -7.03643272e+00 | -2.19616412e+00 -2.92286820e-01 -7.03643272e+00 15 2.76865292e+00 3.61548158e+00 -4.00407522e+00 | 2.76865292e+00 3.61548158e+00 -4.00407522e+00 16 1.00215427e+01 6.38071868e+00 -9.56806966e+00 | 1.00215427e+01 6.38071868e+00 -9.56806966e+00 17 -7.18355871e+00 -5.11914523e+00 5.31378058e+00 | -7.18355871e+00 -5.11914523e+00 5.31378058e+00 18 1.96407013e+01 -2.16837725e+01 -9.34606189e+00 | 1.96407013e+01 -2.16837725e+01 -9.34606189e+00 19 -1.91085794e+01 2.12157760e+01 -4.67664044e+00 | -1.91085794e+01 2.12157760e+01 -4.67664044e+00 20 -2.12773338e+00 -6.10676176e-01 9.86514826e+00 | -2.12773338e+00 -6.10676176e-01 9.86514826e+00 21 -3.24912824e-01 -5.22675612e+00 4.63747892e+00 | -3.24912824e-01 -5.22675612e+00 4.63747892e+00 22 -2.86643142e+00 7.72450232e+00 -3.26987146e+00 | -2.86643142e+00 7.72450232e+00 -3.26987146e+00 23 2.08383936e+00 -1.11812640e+00 -4.20546763e+00 | 2.08383936e+00 -1.11812640e+00 -4.20546763e+00 24 7.13699897e+00 -9.01428605e+00 1.50305021e+01 | 7.13699897e+00 -9.01428605e+00 1.50305021e+01 25 -5.05981247e+00 5.36657938e+00 -2.94359388e+00 | -5.05981247e+00 5.36657938e+00 -2.94359388e+00 26 -2.87285938e+00 6.06343119e+00 2.88371570e+00 | -2.87285938e+00 6.06343119e+00 2.88371570e+00 27 6.37881919e+00 -4.01706125e+00 3.73820411e-01 | 6.37881919e+00 -4.01706125e+00 3.73820411e-01 28 5.52020977e+00 2.52518556e+00 4.98019809e+00 | 5.52020977e+00 2.52518556e+00 4.98019809e+00 29 -1.16002688e+01 -3.68007504e+00 1.69559637e+00 | -1.16002688e+01 -3.68007504e+00 1.69559637e+00 30 -5.48641434e+00 -1.27652408e-01 -4.53717022e+00 | -5.48641434e+00 -1.27652408e-01 -4.53717022e+00 31 -4.14269044e+00 -1.49348451e+00 2.56223751e+00 | -4.14269044e+00 -1.49348451e+00 2.56223751e+00 32 -5.78451296e+00 -9.93226715e-02 1.09894356e+01 | -5.78451296e+00 -9.93226715e-02 1.09894356e+01 33 -2.39113322e+00 6.03442839e+00 6.56749734e+00 | -2.39113322e+00 6.03442839e+00 6.56749734e+00 34 -1.35486406e+01 -3.56220529e+00 1.12129814e+01 | -1.35486406e+01 -3.56220529e+00 1.12129814e+01 35 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 | 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 36 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 | 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 37 2.26677065e+00 -4.28273480e-01 2.12760436e+00 | 2.26677065e+00 -4.28273480e-01 2.12760436e+00 38 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 | 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 39 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 | 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 40 6.14272054e+00 1.30211342e+00 3.05024034e+00 | 6.14272054e+00 1.30211342e+00 3.05024034e+00 41 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 | 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 42 -1.03637286e+01 3.09595701e+00 -2.62503694e+00 | -1.03637286e+01 3.09595701e+00 -2.62503694e+00 43 6.23361579e+00 1.09063760e+01 -1.70974380e+01 | 6.23361579e+00 1.09063760e+01 -1.70974380e+01 44 3.08434785e+00 4.81258236e+00 -6.11413006e+00 | 3.08434785e+00 4.81258236e+00 -6.11413006e+00 45 -4.05680548e+00 -2.59419331e+00 1.40022765e+01 | -4.05680548e+00 -2.59419331e+00 1.40022765e+01 46 -2.19616412e+00 -2.92286820e-01 -7.03643272e+00 | -2.19616412e+00 -2.92286820e-01 -7.03643272e+00 47 2.76865292e+00 3.61548158e+00 -4.00407522e+00 | 2.76865292e+00 3.61548158e+00 -4.00407522e+00 48 1.00215427e+01 6.38071868e+00 -9.56806966e+00 | 1.00215427e+01 6.38071868e+00 -9.56806966e+00 49 -7.18355871e+00 -5.11914523e+00 5.31378058e+00 | -7.18355871e+00 -5.11914523e+00 5.31378058e+00 50 1.96407013e+01 -2.16837725e+01 -9.34606189e+00 | 1.96407013e+01 -2.16837725e+01 -9.34606189e+00 51 -1.91085794e+01 2.12157760e+01 -4.67664044e+00 | -1.91085794e+01 2.12157760e+01 -4.67664044e+00 52 -2.12773338e+00 -6.10676176e-01 9.86514826e+00 | -2.12773338e+00 -6.10676176e-01 9.86514826e+00 53 -3.24912824e-01 -5.22675612e+00 4.63747892e+00 | -3.24912824e-01 -5.22675612e+00 4.63747892e+00 54 -2.86643142e+00 7.72450232e+00 -3.26987146e+00 | -2.86643142e+00 7.72450232e+00 -3.26987146e+00 55 2.08383936e+00 -1.11812640e+00 -4.20546763e+00 | 2.08383936e+00 -1.11812640e+00 -4.20546763e+00 56 7.13699897e+00 -9.01428605e+00 1.50305021e+01 | 7.13699897e+00 -9.01428605e+00 1.50305021e+01 57 -5.05981247e+00 5.36657938e+00 -2.94359388e+00 | -5.05981247e+00 5.36657938e+00 -2.94359388e+00 58 -2.87285938e+00 6.06343119e+00 2.88371570e+00 | -2.87285938e+00 6.06343119e+00 2.88371570e+00 59 6.37881919e+00 -4.01706125e+00 3.73820411e-01 | 6.37881919e+00 -4.01706125e+00 3.73820411e-01 60 5.52020977e+00 2.52518556e+00 4.98019809e+00 | 5.52020977e+00 2.52518556e+00 4.98019809e+00 61 -1.16002688e+01 -3.68007504e+00 1.69559637e+00 | -1.16002688e+01 -3.68007504e+00 1.69559637e+00 62 -5.48641434e+00 -1.27652408e-01 -4.53717022e+00 | -5.48641434e+00 -1.27652408e-01 -4.53717022e+00 63 -4.14269044e+00 -1.49348451e+00 2.56223751e+00 | -4.14269044e+00 -1.49348451e+00 2.56223751e+00 64 -5.78451296e+00 -9.93226715e-02 1.09894356e+01 | -5.78451296e+00 -9.93226715e-02 1.09894356e+01 65 -2.39113322e+00 6.03442839e+00 6.56749734e+00 | -2.39113322e+00 6.03442839e+00 6.56749734e+00 66 -1.35486406e+01 -3.56220529e+00 1.12129814e+01 | -1.35486406e+01 -3.56220529e+00 1.12129814e+01 67 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 | 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 68 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 | 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 69 2.26677065e+00 -4.28273480e-01 2.12760436e+00 | 2.26677065e+00 -4.28273480e-01 2.12760436e+00 70 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 | 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 71 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 | 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 72 6.14272054e+00 1.30211342e+00 3.05024034e+00 | 6.14272054e+00 1.30211342e+00 3.05024034e+00 73 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 | 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 74 -1.03637286e+01 3.09595701e+00 -2.62503694e+00 | -1.03637286e+01 3.09595701e+00 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-7.57691963e+00 -3.72267694e+00 | 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 196 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 | 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 197 2.26677065e+00 -4.28273480e-01 2.12760436e+00 | 2.26677065e+00 -4.28273480e-01 2.12760436e+00 198 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 | 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 199 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 | 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 200 6.14272054e+00 1.30211342e+00 3.05024034e+00 | 6.14272054e+00 1.30211342e+00 3.05024034e+00 201 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 | 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 202 -1.03637286e+01 3.09595701e+00 -2.62503694e+00 | -1.03637286e+01 3.09595701e+00 -2.62503694e+00 203 6.23361579e+00 1.09063760e+01 -1.70974380e+01 | 6.23361579e+00 1.09063760e+01 -1.70974380e+01 204 3.08434785e+00 4.81258236e+00 -6.11413006e+00 | 3.08434785e+00 4.81258236e+00 -6.11413006e+00 205 -4.05680548e+00 -2.59419331e+00 1.40022765e+01 | -4.05680548e+00 -2.59419331e+00 1.40022765e+01 206 -2.19616412e+00 -2.92286820e-01 -7.03643272e+00 | -2.19616412e+00 -2.92286820e-01 -7.03643272e+00 207 2.76865292e+00 3.61548158e+00 -4.00407522e+00 | 2.76865292e+00 3.61548158e+00 -4.00407522e+00 208 1.00215427e+01 6.38071868e+00 -9.56806966e+00 | 1.00215427e+01 6.38071868e+00 -9.56806966e+00 209 -7.18355871e+00 -5.11914523e+00 5.31378058e+00 | -7.18355871e+00 -5.11914523e+00 5.31378058e+00 210 1.96407013e+01 -2.16837725e+01 -9.34606189e+00 | 1.96407013e+01 -2.16837725e+01 -9.34606189e+00 211 -1.91085794e+01 2.12157760e+01 -4.67664044e+00 | -1.91085794e+01 2.12157760e+01 -4.67664044e+00 212 -2.12773338e+00 -6.10676176e-01 9.86514826e+00 | -2.12773338e+00 -6.10676176e-01 9.86514826e+00 213 -3.24912824e-01 -5.22675612e+00 4.63747892e+00 | -3.24912824e-01 -5.22675612e+00 4.63747892e+00 214 -2.86643142e+00 7.72450232e+00 -3.26987146e+00 | -2.86643142e+00 7.72450232e+00 -3.26987146e+00 215 2.08383936e+00 -1.11812640e+00 -4.20546763e+00 | 2.08383936e+00 -1.11812640e+00 -4.20546763e+00 216 7.13699897e+00 -9.01428605e+00 1.50305021e+01 | 7.13699897e+00 -9.01428605e+00 1.50305021e+01 217 -5.05981247e+00 5.36657938e+00 -2.94359388e+00 | -5.05981247e+00 5.36657938e+00 -2.94359388e+00 218 -2.87285938e+00 6.06343119e+00 2.88371570e+00 | -2.87285938e+00 6.06343119e+00 2.88371570e+00 219 6.37881919e+00 -4.01706125e+00 3.73820411e-01 | 6.37881919e+00 -4.01706125e+00 3.73820411e-01 220 5.52020977e+00 2.52518556e+00 4.98019809e+00 | 5.52020977e+00 2.52518556e+00 4.98019809e+00 221 -1.16002688e+01 -3.68007504e+00 1.69559637e+00 | -1.16002688e+01 -3.68007504e+00 1.69559637e+00 222 -5.48641434e+00 -1.27652408e-01 -4.53717022e+00 | -5.48641434e+00 -1.27652408e-01 -4.53717022e+00 223 -4.14269044e+00 -1.49348451e+00 2.56223751e+00 | -4.14269044e+00 -1.49348451e+00 2.56223751e+00 224 -5.78451296e+00 -9.93226715e-02 1.09894356e+01 | -5.78451296e+00 -9.93226715e-02 1.09894356e+01 225 -2.39113322e+00 6.03442839e+00 6.56749734e+00 | -2.39113322e+00 6.03442839e+00 6.56749734e+00 226 -1.35486406e+01 -3.56220529e+00 1.12129814e+01 | -1.35486406e+01 -3.56220529e+00 1.12129814e+01 227 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 | 2.93372123e+00 -7.57691963e+00 -3.72267694e+00 228 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 | 8.34350218e+00 -3.31966441e+00 -5.06401395e+00 229 2.26677065e+00 -4.28273480e-01 2.12760436e+00 | 2.26677065e+00 -4.28273480e-01 2.12760436e+00 230 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 | 7.39805776e+00 -2.78699064e+00 -3.38006852e+00 231 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 | 7.17536158e+00 -1.70849423e+00 -3.28911394e+00 232 6.14272054e+00 1.30211342e+00 3.05024034e+00 | 6.14272054e+00 1.30211342e+00 3.05024034e+00 233 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 | 1.98538433e+00 -4.58374572e+00 -4.41265206e+00 234 -1.03637286e+01 3.09595701e+00 -2.62503694e+00 | -1.03637286e+01 3.09595701e+00 -2.62503694e+00 235 6.23361579e+00 1.09063760e+01 -1.70974380e+01 | 6.23361579e+00 1.09063760e+01 -1.70974380e+01 236 3.08434785e+00 4.81258236e+00 -6.11413006e+00 | 3.08434785e+00 4.81258236e+00 -6.11413006e+00 237 -4.05680548e+00 -2.59419331e+00 1.40022765e+01 | -4.05680548e+00 -2.59419331e+00 1.40022765e+01 238 -2.19616412e+00 -2.92286820e-01 -7.03643272e+00 | -2.19616412e+00 -2.92286820e-01 -7.03643272e+00 239 2.76865292e+00 3.61548158e+00 -4.00407522e+00 | 2.76865292e+00 3.61548158e+00 -4.00407522e+00 240 1.00215427e+01 6.38071868e+00 -9.56806966e+00 | 1.00215427e+01 6.38071868e+00 -9.56806966e+00 241 -7.18355871e+00 -5.11914523e+00 5.31378058e+00 | -7.18355871e+00 -5.11914523e+00 5.31378058e+00 242 1.96407013e+01 -2.16837725e+01 -9.34606189e+00 | 1.96407013e+01 -2.16837725e+01 -9.34606189e+00 243 -1.91085794e+01 2.12157760e+01 -4.67664044e+00 | -1.91085794e+01 2.12157760e+01 -4.67664044e+00 244 -2.12773338e+00 -6.10676176e-01 9.86514826e+00 | -2.12773338e+00 -6.10676176e-01 9.86514826e+00 245 -3.24912824e-01 -5.22675612e+00 4.63747892e+00 | -3.24912824e-01 -5.22675612e+00 4.63747892e+00 246 -2.86643142e+00 7.72450232e+00 -3.26987146e+00 | -2.86643142e+00 7.72450232e+00 -3.26987146e+00 247 2.08383936e+00 -1.11812640e+00 -4.20546763e+00 | 2.08383936e+00 -1.11812640e+00 -4.20546763e+00 248 7.13699897e+00 -9.01428605e+00 1.50305021e+01 | 7.13699897e+00 -9.01428605e+00 1.50305021e+01 249 -5.05981247e+00 5.36657938e+00 -2.94359388e+00 | -5.05981247e+00 5.36657938e+00 -2.94359388e+00 250 -2.87285938e+00 6.06343119e+00 2.88371570e+00 | -2.87285938e+00 6.06343119e+00 2.88371570e+00 251 6.37881919e+00 -4.01706125e+00 3.73820411e-01 | 6.37881919e+00 -4.01706125e+00 3.73820411e-01 252 5.52020977e+00 2.52518556e+00 4.98019809e+00 | 5.52020977e+00 2.52518556e+00 4.98019809e+00 253 -1.16002688e+01 -3.68007504e+00 1.69559637e+00 | -1.16002688e+01 -3.68007504e+00 1.69559637e+00 254 -5.48641434e+00 -1.27652408e-01 -4.53717022e+00 | -5.48641434e+00 -1.27652408e-01 -4.53717022e+00 255 -4.14269044e+00 -1.49348451e+00 2.56223751e+00 | -4.14269044e+00 -1.49348451e+00 2.56223751e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = TTF (Configuration in file "config-CoCrCuFeNi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.408601047421557 2^p V(r_1,...,r_N) = -3.4086010474219246 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 -2.56107952e+01 4.75939929e+00 -2.21465570e+01 | -2.56107952e+01 4.75939929e+00 -2.21465570e+01 1 1.07710564e+01 -2.11899067e+00 -9.58222060e+00 | 1.07710564e+01 -2.11899067e+00 -9.58222060e+00 2 1.78566107e+01 6.71497061e+00 2.03275289e+01 | 1.78566107e+01 6.71497061e+00 2.03275289e+01 3 -1.03253759e+01 2.59542955e-01 7.46912538e+00 | -1.03253759e+01 2.59542955e-01 7.46912538e+00 4 -2.79368879e+00 4.88335152e+00 -7.89778440e+00 | -2.79368879e+00 4.88335152e+00 -7.89778440e+00 5 -1.02110672e+00 -4.70710267e+00 -7.08985448e+00 | -1.02110672e+00 -4.70710267e+00 -7.08985448e+00 6 9.83862188e+00 -4.62030040e+00 -5.63780875e+00 | 9.83862188e+00 -4.62030040e+00 -5.63780875e+00 7 -3.42901511e+00 3.51658329e+00 -1.18817639e+00 | -3.42901511e+00 3.51658329e+00 -1.18817639e+00 8 -1.42232362e+00 5.74273975e+00 -6.75454245e+00 | -1.42232362e+00 5.74273975e+00 -6.75454245e+00 9 6.73569565e+00 -9.91911589e+00 -1.33513960e+01 | 6.73569565e+00 -9.91911589e+00 -1.33513960e+01 10 -4.20169761e+00 9.89631779e-01 4.38300654e+00 | -4.20169761e+00 9.89631779e-01 4.38300654e+00 11 -3.09418195e+00 -2.95864068e+00 2.80627065e+00 | -3.09418195e+00 -2.95864068e+00 2.80627065e+00 12 -5.62103304e+00 -8.42297051e+00 -1.44733780e+01 | -5.62103304e+00 -8.42297051e+00 -1.44733780e+01 13 8.71062855e+00 1.24287202e+01 -1.48440908e+01 | 8.71062855e+00 1.24287202e+01 -1.48440908e+01 14 3.89090026e+00 -8.82147874e+00 1.73960309e+01 | 3.89090026e+00 -8.82147874e+00 1.73960309e+01 15 2.03985584e+00 2.75572564e+00 9.66928916e+00 | 2.03985584e+00 2.75572564e+00 9.66928916e+00 16 7.12099704e+00 6.00833800e+00 -5.10179764e+00 | 7.12099704e+00 6.00833800e+00 -5.10179764e+00 17 4.26038323e+00 -1.79180109e+00 4.95160288e+00 | 4.26038323e+00 -1.79180109e+00 4.95160288e+00 18 3.23672581e+00 4.59832930e+00 2.26933302e+00 | 3.23672581e+00 4.59832930e+00 2.26933302e+00 19 -1.52701207e+01 -2.55819558e+01 9.40808735e+00 | -1.52701207e+01 -2.55819558e+01 9.40808735e+00 20 -7.59699717e+00 -2.99164097e+00 6.35727822e+00 | -7.59699717e+00 -2.99164097e+00 6.35727822e+00 21 4.62344919e+00 5.23295539e+00 -3.97346394e+00 | 4.62344919e+00 5.23295539e+00 -3.97346394e+00 22 -4.48809552e+00 8.78587512e+00 1.30805181e+01 | -4.48809552e+00 8.78587512e+00 1.30805181e+01 23 -4.83343119e+00 -7.21054312e+00 5.35440144e+00 | -4.83343119e+00 -7.21054312e+00 5.35440144e+00 24 -4.42796054e-01 8.24467826e-01 -8.65820911e+00 | -4.42796054e-01 8.24467826e-01 -8.65820911e+00 25 -3.18017776e+00 1.48936685e+00 3.57349168e+00 | -3.18017776e+00 1.48936685e+00 3.57349168e+00 26 1.80168131e+01 1.97084677e+01 3.06692975e+00 | 1.80168131e+01 1.97084677e+01 3.06692975e+00 27 1.48913897e-01 -3.72167537e+00 7.41292911e+00 | 1.48913897e-01 -3.72167537e+00 7.41292911e+00 28 2.51161429e-01 -1.17798450e+01 -1.22769250e+01 | 2.51161429e-01 -1.17798450e+01 -1.22769250e+01 29 -2.19745455e+00 -5.09813561e+00 -9.97167730e+00 | -2.19745455e+00 -5.09813561e+00 -9.97167730e+00 30 7.26622371e-01 4.12918959e-01 8.47979720e+00 | 7.26622371e-01 4.12918959e-01 8.47979720e+00 31 -2.70014441e+00 1.06328124e+01 1.69422615e+01 | -2.70014441e+00 1.06328124e+01 1.69422615e+01 32 -2.56107952e+01 4.75939929e+00 -2.21465570e+01 | -2.56107952e+01 4.75939929e+00 -2.21465570e+01 33 1.07710564e+01 -2.11899067e+00 -9.58222060e+00 | 1.07710564e+01 -2.11899067e+00 -9.58222060e+00 34 1.78566107e+01 6.71497061e+00 2.03275289e+01 | 1.78566107e+01 6.71497061e+00 2.03275289e+01 35 -1.03253759e+01 2.59542955e-01 7.46912538e+00 | -1.03253759e+01 2.59542955e-01 7.46912538e+00 36 -2.79368879e+00 4.88335152e+00 -7.89778440e+00 | -2.79368879e+00 4.88335152e+00 -7.89778440e+00 37 -1.02110672e+00 -4.70710267e+00 -7.08985448e+00 | -1.02110672e+00 -4.70710267e+00 -7.08985448e+00 38 9.83862188e+00 -4.62030040e+00 -5.63780875e+00 | 9.83862188e+00 -4.62030040e+00 -5.63780875e+00 39 -3.42901511e+00 3.51658329e+00 -1.18817639e+00 | -3.42901511e+00 3.51658329e+00 -1.18817639e+00 40 -1.42232362e+00 5.74273975e+00 -6.75454245e+00 | -1.42232362e+00 5.74273975e+00 -6.75454245e+00 41 6.73569565e+00 -9.91911589e+00 -1.33513960e+01 | 6.73569565e+00 -9.91911589e+00 -1.33513960e+01 42 -4.20169761e+00 9.89631779e-01 4.38300654e+00 | -4.20169761e+00 9.89631779e-01 4.38300654e+00 43 -3.09418195e+00 -2.95864068e+00 2.80627065e+00 | -3.09418195e+00 -2.95864068e+00 2.80627065e+00 44 -5.62103304e+00 -8.42297051e+00 -1.44733780e+01 | -5.62103304e+00 -8.42297051e+00 -1.44733780e+01 45 8.71062855e+00 1.24287202e+01 -1.48440908e+01 | 8.71062855e+00 1.24287202e+01 -1.48440908e+01 46 3.89090026e+00 -8.82147874e+00 1.73960309e+01 | 3.89090026e+00 -8.82147874e+00 1.73960309e+01 47 2.03985584e+00 2.75572564e+00 9.66928916e+00 | 2.03985584e+00 2.75572564e+00 9.66928916e+00 48 7.12099704e+00 6.00833800e+00 -5.10179764e+00 | 7.12099704e+00 6.00833800e+00 -5.10179764e+00 49 4.26038323e+00 -1.79180109e+00 4.95160288e+00 | 4.26038323e+00 -1.79180109e+00 4.95160288e+00 50 3.23672581e+00 4.59832930e+00 2.26933302e+00 | 3.23672581e+00 4.59832930e+00 2.26933302e+00 51 -1.52701207e+01 -2.55819558e+01 9.40808735e+00 | -1.52701207e+01 -2.55819558e+01 9.40808735e+00 52 -7.59699717e+00 -2.99164097e+00 6.35727822e+00 | -7.59699717e+00 -2.99164097e+00 6.35727822e+00 53 4.62344919e+00 5.23295539e+00 -3.97346394e+00 | 4.62344919e+00 5.23295539e+00 -3.97346394e+00 54 -4.48809552e+00 8.78587512e+00 1.30805181e+01 | -4.48809552e+00 8.78587512e+00 1.30805181e+01 55 -4.83343119e+00 -7.21054312e+00 5.35440144e+00 | -4.83343119e+00 -7.21054312e+00 5.35440144e+00 56 -4.42796054e-01 8.24467826e-01 -8.65820911e+00 | -4.42796054e-01 8.24467826e-01 -8.65820911e+00 57 -3.18017776e+00 1.48936685e+00 3.57349168e+00 | -3.18017776e+00 1.48936685e+00 3.57349168e+00 58 1.80168131e+01 1.97084677e+01 3.06692975e+00 | 1.80168131e+01 1.97084677e+01 3.06692975e+00 59 1.48913897e-01 -3.72167537e+00 7.41292911e+00 | 1.48913897e-01 -3.72167537e+00 7.41292911e+00 60 2.51161429e-01 -1.17798450e+01 -1.22769250e+01 | 2.51161429e-01 -1.17798450e+01 -1.22769250e+01 61 -2.19745455e+00 -5.09813561e+00 -9.97167730e+00 | -2.19745455e+00 -5.09813561e+00 -9.97167730e+00 62 7.26622371e-01 4.12918959e-01 8.47979720e+00 | 7.26622371e-01 4.12918959e-01 8.47979720e+00 63 -2.70014441e+00 1.06328124e+01 1.69422615e+01 | -2.70014441e+00 1.06328124e+01 1.69422615e+01 64 -2.56107952e+01 4.75939929e+00 -2.21465570e+01 | -2.56107952e+01 4.75939929e+00 -2.21465570e+01 65 1.07710564e+01 -2.11899067e+00 -9.58222060e+00 | 1.07710564e+01 -2.11899067e+00 -9.58222060e+00 66 1.78566107e+01 6.71497061e+00 2.03275289e+01 | 1.78566107e+01 6.71497061e+00 2.03275289e+01 67 -1.03253759e+01 2.59542955e-01 7.46912538e+00 | -1.03253759e+01 2.59542955e-01 7.46912538e+00 68 -2.79368879e+00 4.88335152e+00 -7.89778440e+00 | -2.79368879e+00 4.88335152e+00 -7.89778440e+00 69 -1.02110672e+00 -4.70710267e+00 -7.08985448e+00 | -1.02110672e+00 -4.70710267e+00 -7.08985448e+00 70 9.83862188e+00 -4.62030040e+00 -5.63780875e+00 | 9.83862188e+00 -4.62030040e+00 -5.63780875e+00 71 -3.42901511e+00 3.51658329e+00 -1.18817639e+00 | -3.42901511e+00 3.51658329e+00 -1.18817639e+00 72 -1.42232362e+00 5.74273975e+00 -6.75454245e+00 | -1.42232362e+00 5.74273975e+00 -6.75454245e+00 73 6.73569565e+00 -9.91911589e+00 -1.33513960e+01 | 6.73569565e+00 -9.91911589e+00 -1.33513960e+01 74 -4.20169761e+00 9.89631779e-01 4.38300654e+00 | -4.20169761e+00 9.89631779e-01 4.38300654e+00 75 -3.09418195e+00 -2.95864068e+00 2.80627065e+00 | -3.09418195e+00 -2.95864068e+00 2.80627065e+00 76 -5.62103304e+00 -8.42297051e+00 -1.44733780e+01 | -5.62103304e+00 -8.42297051e+00 -1.44733780e+01 77 8.71062855e+00 1.24287202e+01 -1.48440908e+01 | 8.71062855e+00 1.24287202e+01 -1.48440908e+01 78 3.89090026e+00 -8.82147874e+00 1.73960309e+01 | 3.89090026e+00 -8.82147874e+00 1.73960309e+01 79 2.03985584e+00 2.75572564e+00 9.66928916e+00 | 2.03985584e+00 2.75572564e+00 9.66928916e+00 80 7.12099704e+00 6.00833800e+00 -5.10179764e+00 | 7.12099704e+00 6.00833800e+00 -5.10179764e+00 81 4.26038323e+00 -1.79180109e+00 4.95160288e+00 | 4.26038323e+00 -1.79180109e+00 4.95160288e+00 82 3.23672581e+00 4.59832930e+00 2.26933302e+00 | 3.23672581e+00 4.59832930e+00 2.26933302e+00 83 -1.52701207e+01 -2.55819558e+01 9.40808735e+00 | -1.52701207e+01 -2.55819558e+01 9.40808735e+00 84 -7.59699717e+00 -2.99164097e+00 6.35727822e+00 | -7.59699717e+00 -2.99164097e+00 6.35727822e+00 85 4.62344919e+00 5.23295539e+00 -3.97346394e+00 | 4.62344919e+00 5.23295539e+00 -3.97346394e+00 86 -4.48809552e+00 8.78587512e+00 1.30805181e+01 | -4.48809552e+00 8.78587512e+00 1.30805181e+01 87 -4.83343119e+00 -7.21054312e+00 5.35440144e+00 | -4.83343119e+00 -7.21054312e+00 5.35440144e+00 88 -4.42796054e-01 8.24467826e-01 -8.65820911e+00 | -4.42796054e-01 8.24467826e-01 -8.65820911e+00 89 -3.18017776e+00 1.48936685e+00 3.57349168e+00 | -3.18017776e+00 1.48936685e+00 3.57349168e+00 90 1.80168131e+01 1.97084677e+01 3.06692975e+00 | 1.80168131e+01 1.97084677e+01 3.06692975e+00 91 1.48913897e-01 -3.72167537e+00 7.41292911e+00 | 1.48913897e-01 -3.72167537e+00 7.41292911e+00 92 2.51161429e-01 -1.17798450e+01 -1.22769250e+01 | 2.51161429e-01 -1.17798450e+01 -1.22769250e+01 93 -2.19745455e+00 -5.09813561e+00 -9.97167730e+00 | -2.19745455e+00 -5.09813561e+00 -9.97167730e+00 94 7.26622371e-01 4.12918959e-01 8.47979720e+00 | 7.26622371e-01 4.12918959e-01 8.47979720e+00 95 -2.70014441e+00 1.06328124e+01 1.69422615e+01 | -2.70014441e+00 1.06328124e+01 1.69422615e+01 96 -2.56107952e+01 4.75939929e+00 -2.21465570e+01 | -2.56107952e+01 4.75939929e+00 -2.21465570e+01 97 1.07710564e+01 -2.11899067e+00 -9.58222060e+00 | 1.07710564e+01 -2.11899067e+00 -9.58222060e+00 98 1.78566107e+01 6.71497061e+00 2.03275289e+01 | 1.78566107e+01 6.71497061e+00 2.03275289e+01 99 -1.03253759e+01 2.59542955e-01 7.46912538e+00 | -1.03253759e+01 2.59542955e-01 7.46912538e+00 100 -2.79368879e+00 4.88335152e+00 -7.89778440e+00 | -2.79368879e+00 4.88335152e+00 -7.89778440e+00 101 -1.02110672e+00 -4.70710267e+00 -7.08985448e+00 | -1.02110672e+00 -4.70710267e+00 -7.08985448e+00 102 9.83862188e+00 -4.62030040e+00 -5.63780875e+00 | 9.83862188e+00 -4.62030040e+00 -5.63780875e+00 103 -3.42901511e+00 3.51658329e+00 -1.18817639e+00 | -3.42901511e+00 3.51658329e+00 -1.18817639e+00 104 -1.42232362e+00 5.74273975e+00 -6.75454245e+00 | -1.42232362e+00 5.74273975e+00 -6.75454245e+00 105 6.73569565e+00 -9.91911589e+00 -1.33513960e+01 | 6.73569565e+00 -9.91911589e+00 -1.33513960e+01 106 -4.20169761e+00 9.89631779e-01 4.38300654e+00 | -4.20169761e+00 9.89631779e-01 4.38300654e+00 107 -3.09418195e+00 -2.95864068e+00 2.80627065e+00 | -3.09418195e+00 -2.95864068e+00 2.80627065e+00 108 -5.62103304e+00 -8.42297051e+00 -1.44733780e+01 | -5.62103304e+00 -8.42297051e+00 -1.44733780e+01 109 8.71062855e+00 1.24287202e+01 -1.48440908e+01 | 8.71062855e+00 1.24287202e+01 -1.48440908e+01 110 3.89090026e+00 -8.82147874e+00 1.73960309e+01 | 3.89090026e+00 -8.82147874e+00 1.73960309e+01 111 2.03985584e+00 2.75572564e+00 9.66928916e+00 | 2.03985584e+00 2.75572564e+00 9.66928916e+00 112 7.12099704e+00 6.00833800e+00 -5.10179764e+00 | 7.12099704e+00 6.00833800e+00 -5.10179764e+00 113 4.26038323e+00 -1.79180109e+00 4.95160288e+00 | 4.26038323e+00 -1.79180109e+00 4.95160288e+00 114 3.23672581e+00 4.59832930e+00 2.26933302e+00 | 3.23672581e+00 4.59832930e+00 2.26933302e+00 115 -1.52701207e+01 -2.55819558e+01 9.40808735e+00 | -1.52701207e+01 -2.55819558e+01 9.40808735e+00 116 -7.59699717e+00 -2.99164097e+00 6.35727822e+00 | -7.59699717e+00 -2.99164097e+00 6.35727822e+00 117 4.62344919e+00 5.23295539e+00 -3.97346394e+00 | 4.62344919e+00 5.23295539e+00 -3.97346394e+00 118 -4.48809552e+00 8.78587512e+00 1.30805181e+01 | -4.48809552e+00 8.78587512e+00 1.30805181e+01 119 -4.83343119e+00 -7.21054312e+00 5.35440144e+00 | -4.83343119e+00 -7.21054312e+00 5.35440144e+00 120 -4.42796054e-01 8.24467826e-01 -8.65820911e+00 | -4.42796054e-01 8.24467826e-01 -8.65820911e+00 121 -3.18017776e+00 1.48936685e+00 3.57349168e+00 | -3.18017776e+00 1.48936685e+00 3.57349168e+00 122 1.80168131e+01 1.97084677e+01 3.06692975e+00 | 1.80168131e+01 1.97084677e+01 3.06692975e+00 123 1.48913897e-01 -3.72167537e+00 7.41292911e+00 | 1.48913897e-01 -3.72167537e+00 7.41292911e+00 124 2.51161429e-01 -1.17798450e+01 -1.22769250e+01 | 2.51161429e-01 -1.17798450e+01 -1.22769250e+01 125 -2.19745455e+00 -5.09813561e+00 -9.97167730e+00 | -2.19745455e+00 -5.09813561e+00 -9.97167730e+00 126 7.26622371e-01 4.12918959e-01 8.47979720e+00 | 7.26622371e-01 4.12918959e-01 8.47979720e+00 127 -2.70014441e+00 1.06328124e+01 1.69422615e+01 | -2.70014441e+00 1.06328124e+01 1.69422615e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = TFT (Configuration in file "config-CoCrCuFeNi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.36657455568737 2^p V(r_1,...,r_N) = -1.366574555689323 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 -4.58783125e+00 -9.84278880e+00 -5.90126615e+00 | -4.58783125e+00 -9.84278880e+00 -5.90126615e+00 1 -4.40089832e+00 9.12492498e+00 -9.41894311e+00 | -4.40089832e+00 9.12492498e+00 -9.41894311e+00 2 2.90883796e+00 -8.98888930e+00 1.11955237e+01 | 2.90883796e+00 -8.98888930e+00 1.11955237e+01 3 3.41962207e+00 3.48364424e+00 7.52946231e+00 | 3.41962207e+00 3.48364424e+00 7.52946231e+00 4 2.08236885e+00 -9.52107449e+00 -2.83794565e+00 | 2.08236885e+00 -9.52107449e+00 -2.83794565e+00 5 -1.22105986e+00 -8.21083485e+00 -5.40047685e+00 | -1.22105986e+00 -8.21083485e+00 -5.40047685e+00 6 4.37133164e+00 -7.29152375e+00 -8.85514332e+00 | 4.37133164e+00 -7.29152375e+00 -8.85514332e+00 7 -5.52184811e+00 -7.41666619e+00 1.83948019e+01 | -5.52184811e+00 -7.41666619e+00 1.83948019e+01 8 1.04853027e+01 4.15343734e+00 -4.52267344e+00 | 1.04853027e+01 4.15343734e+00 -4.52267344e+00 9 4.21725791e+00 1.71534009e+00 2.68535224e+00 | 4.21725791e+00 1.71534009e+00 2.68535224e+00 10 3.74208656e+00 -3.53336976e-01 -4.49589877e+00 | 3.74208656e+00 -3.53336976e-01 -4.49589877e+00 11 -5.80407534e-01 8.88474213e+00 -8.13424979e+00 | -5.80407534e-01 8.88474213e+00 -8.13424979e+00 12 -7.59063860e+00 1.25558433e+01 -1.34853065e+01 | -7.59063860e+00 1.25558433e+01 -1.34853065e+01 13 1.88609030e+01 1.00676398e+01 -2.94276612e+01 | 1.88609030e+01 1.00676398e+01 -2.94276612e+01 14 -5.52553892e+00 3.50221772e+00 1.50934105e+01 | -5.52553892e+00 3.50221772e+00 1.50934105e+01 15 -1.89001285e+01 3.16733216e+00 3.23563380e+01 | -1.89001285e+01 3.16733216e+00 3.23563380e+01 16 3.92464788e+00 -6.04902047e+00 -1.16022953e-01 | 3.92464788e+00 -6.04902047e+00 -1.16022953e-01 17 9.92574760e+00 -2.60659047e+01 -2.80672542e+01 | 9.92574760e+00 -2.60659047e+01 -2.80672542e+01 18 -2.16559368e+00 -6.59170510e+00 4.12562175e+00 | -2.16559368e+00 -6.59170510e+00 4.12562175e+00 19 -7.75677394e+00 -1.29886790e+01 4.75132229e+00 | -7.75677394e+00 -1.29886790e+01 4.75132229e+00 20 -1.08045907e+01 -6.53794005e+00 -1.42292949e+00 | -1.08045907e+01 -6.53794005e+00 -1.42292949e+00 21 3.16898102e+00 1.00903262e+01 -1.49047698e+00 | 3.16898102e+00 1.00903262e+01 -1.49047698e+00 22 4.41303188e+00 -6.65298753e+00 7.24013812e+00 | 4.41303188e+00 -6.65298753e+00 7.24013812e+00 23 -2.31208731e+00 4.07977071e+00 4.03534206e-01 | -2.31208731e+00 4.07977071e+00 4.03534206e-01 24 9.92084226e+00 -1.38132409e+01 -4.34805626e+00 | 9.92084226e+00 -1.38132409e+01 -4.34805626e+00 25 -6.24876223e-02 5.64320054e+00 1.27373406e+00 | -6.24876223e-02 5.64320054e+00 1.27373406e+00 26 9.83444673e+00 3.24555106e+01 2.15719849e+01 | 9.83444673e+00 3.24555106e+01 2.15719849e+01 27 3.68374565e+00 9.38731280e+00 3.12224579e+00 | 3.68374565e+00 9.38731280e+00 3.12224579e+00 28 -9.31102628e+00 -3.77586939e+00 -1.54335692e+01 | -9.31102628e+00 -3.77586939e+00 -1.54335692e+01 29 -1.06361832e+01 1.69368473e+01 -2.34644275e+00 | -1.06361832e+01 1.69368473e+01 -2.34644275e+00 30 4.06923978e+00 -6.09120793e+00 9.88018233e+00 | 4.06923978e+00 -6.09120793e+00 9.88018233e+00 31 -7.65129960e+00 4.94357963e+00 6.08066445e+00 | -7.65129960e+00 4.94357963e+00 6.08066445e+00 32 -4.58783125e+00 -9.84278880e+00 -5.90126615e+00 | -4.58783125e+00 -9.84278880e+00 -5.90126615e+00 33 -4.40089832e+00 9.12492498e+00 -9.41894311e+00 | -4.40089832e+00 9.12492498e+00 -9.41894311e+00 34 2.90883796e+00 -8.98888930e+00 1.11955237e+01 | 2.90883796e+00 -8.98888930e+00 1.11955237e+01 35 3.41962207e+00 3.48364424e+00 7.52946231e+00 | 3.41962207e+00 3.48364424e+00 7.52946231e+00 36 2.08236885e+00 -9.52107449e+00 -2.83794565e+00 | 2.08236885e+00 -9.52107449e+00 -2.83794565e+00 37 -1.22105986e+00 -8.21083485e+00 -5.40047685e+00 | -1.22105986e+00 -8.21083485e+00 -5.40047685e+00 38 4.37133164e+00 -7.29152375e+00 -8.85514332e+00 | 4.37133164e+00 -7.29152375e+00 -8.85514332e+00 39 -5.52184811e+00 -7.41666619e+00 1.83948019e+01 | -5.52184811e+00 -7.41666619e+00 1.83948019e+01 40 1.04853027e+01 4.15343734e+00 -4.52267344e+00 | 1.04853027e+01 4.15343734e+00 -4.52267344e+00 41 4.21725791e+00 1.71534009e+00 2.68535224e+00 | 4.21725791e+00 1.71534009e+00 2.68535224e+00 42 3.74208656e+00 -3.53336976e-01 -4.49589877e+00 | 3.74208656e+00 -3.53336976e-01 -4.49589877e+00 43 -5.80407534e-01 8.88474213e+00 -8.13424979e+00 | -5.80407534e-01 8.88474213e+00 -8.13424979e+00 44 -7.59063860e+00 1.25558433e+01 -1.34853065e+01 | -7.59063860e+00 1.25558433e+01 -1.34853065e+01 45 1.88609030e+01 1.00676398e+01 -2.94276612e+01 | 1.88609030e+01 1.00676398e+01 -2.94276612e+01 46 -5.52553892e+00 3.50221772e+00 1.50934105e+01 | -5.52553892e+00 3.50221772e+00 1.50934105e+01 47 -1.89001285e+01 3.16733216e+00 3.23563380e+01 | -1.89001285e+01 3.16733216e+00 3.23563380e+01 48 3.92464788e+00 -6.04902047e+00 -1.16022953e-01 | 3.92464788e+00 -6.04902047e+00 -1.16022953e-01 49 9.92574760e+00 -2.60659047e+01 -2.80672542e+01 | 9.92574760e+00 -2.60659047e+01 -2.80672542e+01 50 -2.16559368e+00 -6.59170510e+00 4.12562175e+00 | -2.16559368e+00 -6.59170510e+00 4.12562175e+00 51 -7.75677394e+00 -1.29886790e+01 4.75132229e+00 | -7.75677394e+00 -1.29886790e+01 4.75132229e+00 52 -1.08045907e+01 -6.53794005e+00 -1.42292949e+00 | -1.08045907e+01 -6.53794005e+00 -1.42292949e+00 53 3.16898102e+00 1.00903262e+01 -1.49047698e+00 | 3.16898102e+00 1.00903262e+01 -1.49047698e+00 54 4.41303188e+00 -6.65298753e+00 7.24013812e+00 | 4.41303188e+00 -6.65298753e+00 7.24013812e+00 55 -2.31208731e+00 4.07977071e+00 4.03534206e-01 | -2.31208731e+00 4.07977071e+00 4.03534206e-01 56 9.92084226e+00 -1.38132409e+01 -4.34805626e+00 | 9.92084226e+00 -1.38132409e+01 -4.34805626e+00 57 -6.24876223e-02 5.64320054e+00 1.27373406e+00 | -6.24876223e-02 5.64320054e+00 1.27373406e+00 58 9.83444673e+00 3.24555106e+01 2.15719849e+01 | 9.83444673e+00 3.24555106e+01 2.15719849e+01 59 3.68374565e+00 9.38731280e+00 3.12224579e+00 | 3.68374565e+00 9.38731280e+00 3.12224579e+00 60 -9.31102628e+00 -3.77586939e+00 -1.54335692e+01 | -9.31102628e+00 -3.77586939e+00 -1.54335692e+01 61 -1.06361832e+01 1.69368473e+01 -2.34644275e+00 | -1.06361832e+01 1.69368473e+01 -2.34644275e+00 62 4.06923978e+00 -6.09120793e+00 9.88018233e+00 | 4.06923978e+00 -6.09120793e+00 9.88018233e+00 63 -7.65129960e+00 4.94357963e+00 6.08066445e+00 | -7.65129960e+00 4.94357963e+00 6.08066445e+00 64 -4.58783125e+00 -9.84278880e+00 -5.90126615e+00 | -4.58783125e+00 -9.84278880e+00 -5.90126615e+00 65 -4.40089832e+00 9.12492498e+00 -9.41894311e+00 | -4.40089832e+00 9.12492498e+00 -9.41894311e+00 66 2.90883796e+00 -8.98888930e+00 1.11955237e+01 | 2.90883796e+00 -8.98888930e+00 1.11955237e+01 67 3.41962207e+00 3.48364424e+00 7.52946231e+00 | 3.41962207e+00 3.48364424e+00 7.52946231e+00 68 2.08236885e+00 -9.52107449e+00 -2.83794565e+00 | 2.08236885e+00 -9.52107449e+00 -2.83794565e+00 69 -1.22105986e+00 -8.21083485e+00 -5.40047685e+00 | -1.22105986e+00 -8.21083485e+00 -5.40047685e+00 70 4.37133164e+00 -7.29152375e+00 -8.85514332e+00 | 4.37133164e+00 -7.29152375e+00 -8.85514332e+00 71 -5.52184811e+00 -7.41666619e+00 1.83948019e+01 | -5.52184811e+00 -7.41666619e+00 1.83948019e+01 72 1.04853027e+01 4.15343734e+00 -4.52267344e+00 | 1.04853027e+01 4.15343734e+00 -4.52267344e+00 73 4.21725791e+00 1.71534009e+00 2.68535224e+00 | 4.21725791e+00 1.71534009e+00 2.68535224e+00 74 3.74208656e+00 -3.53336976e-01 -4.49589877e+00 | 3.74208656e+00 -3.53336976e-01 -4.49589877e+00 75 -5.80407534e-01 8.88474213e+00 -8.13424979e+00 | -5.80407534e-01 8.88474213e+00 -8.13424979e+00 76 -7.59063860e+00 1.25558433e+01 -1.34853065e+01 | -7.59063860e+00 1.25558433e+01 -1.34853065e+01 77 1.88609030e+01 1.00676398e+01 -2.94276612e+01 | 1.88609030e+01 1.00676398e+01 -2.94276612e+01 78 -5.52553892e+00 3.50221772e+00 1.50934105e+01 | -5.52553892e+00 3.50221772e+00 1.50934105e+01 79 -1.89001285e+01 3.16733216e+00 3.23563380e+01 | -1.89001285e+01 3.16733216e+00 3.23563380e+01 80 3.92464788e+00 -6.04902047e+00 -1.16022953e-01 | 3.92464788e+00 -6.04902047e+00 -1.16022953e-01 81 9.92574760e+00 -2.60659047e+01 -2.80672542e+01 | 9.92574760e+00 -2.60659047e+01 -2.80672542e+01 82 -2.16559368e+00 -6.59170510e+00 4.12562175e+00 | -2.16559368e+00 -6.59170510e+00 4.12562175e+00 83 -7.75677394e+00 -1.29886790e+01 4.75132229e+00 | -7.75677394e+00 -1.29886790e+01 4.75132229e+00 84 -1.08045907e+01 -6.53794005e+00 -1.42292949e+00 | -1.08045907e+01 -6.53794005e+00 -1.42292949e+00 85 3.16898102e+00 1.00903262e+01 -1.49047698e+00 | 3.16898102e+00 1.00903262e+01 -1.49047698e+00 86 4.41303188e+00 -6.65298753e+00 7.24013812e+00 | 4.41303188e+00 -6.65298753e+00 7.24013812e+00 87 -2.31208731e+00 4.07977071e+00 4.03534206e-01 | -2.31208731e+00 4.07977071e+00 4.03534206e-01 88 9.92084226e+00 -1.38132409e+01 -4.34805626e+00 | 9.92084226e+00 -1.38132409e+01 -4.34805626e+00 89 -6.24876223e-02 5.64320054e+00 1.27373406e+00 | -6.24876223e-02 5.64320054e+00 1.27373406e+00 90 9.83444673e+00 3.24555106e+01 2.15719849e+01 | 9.83444673e+00 3.24555106e+01 2.15719849e+01 91 3.68374565e+00 9.38731280e+00 3.12224579e+00 | 3.68374565e+00 9.38731280e+00 3.12224579e+00 92 -9.31102628e+00 -3.77586939e+00 -1.54335692e+01 | -9.31102628e+00 -3.77586939e+00 -1.54335692e+01 93 -1.06361832e+01 1.69368473e+01 -2.34644275e+00 | -1.06361832e+01 1.69368473e+01 -2.34644275e+00 94 4.06923978e+00 -6.09120793e+00 9.88018233e+00 | 4.06923978e+00 -6.09120793e+00 9.88018233e+00 95 -7.65129960e+00 4.94357963e+00 6.08066445e+00 | -7.65129960e+00 4.94357963e+00 6.08066445e+00 96 -4.58783125e+00 -9.84278880e+00 -5.90126615e+00 | -4.58783125e+00 -9.84278880e+00 -5.90126615e+00 97 -4.40089832e+00 9.12492498e+00 -9.41894311e+00 | -4.40089832e+00 9.12492498e+00 -9.41894311e+00 98 2.90883796e+00 -8.98888930e+00 1.11955237e+01 | 2.90883796e+00 -8.98888930e+00 1.11955237e+01 99 3.41962207e+00 3.48364424e+00 7.52946231e+00 | 3.41962207e+00 3.48364424e+00 7.52946231e+00 100 2.08236885e+00 -9.52107449e+00 -2.83794565e+00 | 2.08236885e+00 -9.52107449e+00 -2.83794565e+00 101 -1.22105986e+00 -8.21083485e+00 -5.40047685e+00 | -1.22105986e+00 -8.21083485e+00 -5.40047685e+00 102 4.37133164e+00 -7.29152375e+00 -8.85514332e+00 | 4.37133164e+00 -7.29152375e+00 -8.85514332e+00 103 -5.52184811e+00 -7.41666619e+00 1.83948019e+01 | -5.52184811e+00 -7.41666619e+00 1.83948019e+01 104 1.04853027e+01 4.15343734e+00 -4.52267344e+00 | 1.04853027e+01 4.15343734e+00 -4.52267344e+00 105 4.21725791e+00 1.71534009e+00 2.68535224e+00 | 4.21725791e+00 1.71534009e+00 2.68535224e+00 106 3.74208656e+00 -3.53336976e-01 -4.49589877e+00 | 3.74208656e+00 -3.53336976e-01 -4.49589877e+00 107 -5.80407534e-01 8.88474213e+00 -8.13424979e+00 | -5.80407534e-01 8.88474213e+00 -8.13424979e+00 108 -7.59063860e+00 1.25558433e+01 -1.34853065e+01 | -7.59063860e+00 1.25558433e+01 -1.34853065e+01 109 1.88609030e+01 1.00676398e+01 -2.94276612e+01 | 1.88609030e+01 1.00676398e+01 -2.94276612e+01 110 -5.52553892e+00 3.50221772e+00 1.50934105e+01 | -5.52553892e+00 3.50221772e+00 1.50934105e+01 111 -1.89001285e+01 3.16733216e+00 3.23563380e+01 | -1.89001285e+01 3.16733216e+00 3.23563380e+01 112 3.92464788e+00 -6.04902047e+00 -1.16022953e-01 | 3.92464788e+00 -6.04902047e+00 -1.16022953e-01 113 9.92574760e+00 -2.60659047e+01 -2.80672542e+01 | 9.92574760e+00 -2.60659047e+01 -2.80672542e+01 114 -2.16559368e+00 -6.59170510e+00 4.12562175e+00 | -2.16559368e+00 -6.59170510e+00 4.12562175e+00 115 -7.75677394e+00 -1.29886790e+01 4.75132229e+00 | -7.75677394e+00 -1.29886790e+01 4.75132229e+00 116 -1.08045907e+01 -6.53794005e+00 -1.42292949e+00 | -1.08045907e+01 -6.53794005e+00 -1.42292949e+00 117 3.16898102e+00 1.00903262e+01 -1.49047698e+00 | 3.16898102e+00 1.00903262e+01 -1.49047698e+00 118 4.41303188e+00 -6.65298753e+00 7.24013812e+00 | 4.41303188e+00 -6.65298753e+00 7.24013812e+00 119 -2.31208731e+00 4.07977071e+00 4.03534206e-01 | -2.31208731e+00 4.07977071e+00 4.03534206e-01 120 9.92084226e+00 -1.38132409e+01 -4.34805626e+00 | 9.92084226e+00 -1.38132409e+01 -4.34805626e+00 121 -6.24876223e-02 5.64320054e+00 1.27373406e+00 | -6.24876223e-02 5.64320054e+00 1.27373406e+00 122 9.83444673e+00 3.24555106e+01 2.15719849e+01 | 9.83444673e+00 3.24555106e+01 2.15719849e+01 123 3.68374565e+00 9.38731280e+00 3.12224579e+00 | 3.68374565e+00 9.38731280e+00 3.12224579e+00 124 -9.31102628e+00 -3.77586939e+00 -1.54335692e+01 | -9.31102628e+00 -3.77586939e+00 -1.54335692e+01 125 -1.06361832e+01 1.69368473e+01 -2.34644275e+00 | -1.06361832e+01 1.69368473e+01 -2.34644275e+00 126 4.06923978e+00 -6.09120793e+00 9.88018233e+00 | 4.06923978e+00 -6.09120793e+00 9.88018233e+00 127 -7.65129960e+00 4.94357963e+00 6.08066445e+00 | -7.65129960e+00 4.94357963e+00 6.08066445e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = TFF (Configuration in file "config-CoCrCuFeNi-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)) = 22.488109776946118 2^p V(r_1,...,r_N) = 22.488109776945983 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 -6.60427423e+00 -6.76107918e+00 -1.11896087e+01 | -6.60427423e+00 -6.76107918e+00 -1.11896087e+01 1 -5.01750072e+00 4.60428777e+00 -8.37972767e+00 | -5.01750072e+00 4.60428777e+00 -8.37972767e+00 2 6.12258055e+00 -8.96790040e+00 3.28838763e+00 | 6.12258055e+00 -8.96790040e+00 3.28838763e+00 3 4.44894414e+00 8.88066794e+00 7.89949179e+00 | 4.44894414e+00 8.88066794e+00 7.89949179e+00 4 -2.93062940e+00 -1.14129418e+01 -9.05976147e+00 | -2.93062940e+00 -1.14129418e+01 -9.05976147e+00 5 4.06323197e+00 -5.19155110e+00 -1.69319067e+01 | 4.06323197e+00 -5.19155110e+00 -1.69319067e+01 6 3.12798504e+00 -1.19887070e+01 3.57216542e+00 | 3.12798504e+00 -1.19887070e+01 3.57216542e+00 7 -4.27305050e+00 4.26839870e+00 9.94896159e+00 | -4.27305050e+00 4.26839870e+00 9.94896159e+00 8 5.16576754e+00 3.33769313e+00 -7.39579831e+00 | 5.16576754e+00 3.33769313e+00 -7.39579831e+00 9 5.92550913e-01 4.62241753e+00 -1.22967291e+01 | 5.92550913e-01 4.62241753e+00 -1.22967291e+01 10 -8.62505014e+00 -1.90237309e+01 -9.12795766e+00 | -8.62505014e+00 -1.90237309e+01 -9.12795766e+00 11 -6.93592792e+00 6.18125345e+00 3.49359210e+00 | -6.93592792e+00 6.18125345e+00 3.49359210e+00 12 -1.48866698e+01 6.03937822e+00 -1.95599347e+01 | -1.48866698e+01 6.03937822e+00 -1.95599347e+01 13 1.58703872e+00 4.60840345e+00 -4.61609952e+00 | 1.58703872e+00 4.60840345e+00 -4.61609952e+00 14 1.52616808e+01 7.91769014e+00 2.62358622e+01 | 1.52616808e+01 7.91769014e+00 2.62358622e+01 15 1.39021129e+01 1.78607620e+01 -4.61708364e-01 | 1.39021129e+01 1.78607620e+01 -4.61708364e-01 16 -4.67284520e-01 -1.00725215e+01 6.49900196e-01 | -4.67284520e-01 -1.00725215e+01 6.49900196e-01 17 -1.20597612e+00 -2.30434763e+00 -1.43871889e+00 | -1.20597612e+00 -2.30434763e+00 -1.43871889e+00 18 5.12145501e+00 -6.02431570e+00 5.77716997e+00 | 5.12145501e+00 -6.02431570e+00 5.77716997e+00 19 7.22913332e+00 7.97414834e+00 8.02056945e+00 | 7.22913332e+00 7.97414834e+00 8.02056945e+00 20 -1.93569350e+00 -9.30688217e+00 1.13796032e+00 | -1.93569350e+00 -9.30688217e+00 1.13796032e+00 21 -1.63008541e+00 9.20972693e+00 -1.26002395e+01 | -1.63008541e+00 9.20972693e+00 -1.26002395e+01 22 -1.19138310e+00 -1.22803836e+01 5.93710064e+00 | -1.19138310e+00 -1.22803836e+01 5.93710064e+00 23 -7.34743617e+00 3.51213744e+00 6.75439128e+00 | -7.34743617e+00 3.51213744e+00 6.75439128e+00 24 -1.06665073e+01 -8.03832180e+00 -6.73966775e+00 | -1.06665073e+01 -8.03832180e+00 -6.73966775e+00 25 -1.50725242e+01 2.42472514e+01 5.74620727e+00 | -1.50725242e+01 2.42472514e+01 5.74620727e+00 26 -1.68760068e+00 -5.01604280e+00 1.57069735e+01 | -1.68760068e+00 -5.01604280e+00 1.57069735e+01 27 4.41425666e+00 9.40080916e+00 6.02939918e+00 | 4.41425666e+00 9.40080916e+00 6.02939918e+00 28 2.06109980e+01 -1.79500385e+01 2.35203547e+00 | 2.06109980e+01 -1.79500385e+01 2.35203547e+00 29 -9.22785838e-01 2.77345871e+00 -8.00864095e+00 | -9.22785838e-01 2.77345871e+00 -8.00864095e+00 30 -2.71892406e+00 1.93102072e+00 7.61281836e+00 | -2.71892406e+00 1.93102072e+00 7.61281836e+00 31 2.47156806e+00 6.96925896e+00 7.64351277e+00 | 2.47156806e+00 6.96925896e+00 7.64351277e+00 32 -6.60427423e+00 -6.76107918e+00 -1.11896087e+01 | -6.60427423e+00 -6.76107918e+00 -1.11896087e+01 33 -5.01750072e+00 4.60428777e+00 -8.37972767e+00 | -5.01750072e+00 4.60428777e+00 -8.37972767e+00 34 6.12258055e+00 -8.96790040e+00 3.28838763e+00 | 6.12258055e+00 -8.96790040e+00 3.28838763e+00 35 4.44894414e+00 8.88066794e+00 7.89949179e+00 | 4.44894414e+00 8.88066794e+00 7.89949179e+00 36 -2.93062940e+00 -1.14129418e+01 -9.05976147e+00 | -2.93062940e+00 -1.14129418e+01 -9.05976147e+00 37 4.06323197e+00 -5.19155110e+00 -1.69319067e+01 | 4.06323197e+00 -5.19155110e+00 -1.69319067e+01 38 3.12798504e+00 -1.19887070e+01 3.57216542e+00 | 3.12798504e+00 -1.19887070e+01 3.57216542e+00 39 -4.27305050e+00 4.26839870e+00 9.94896159e+00 | -4.27305050e+00 4.26839870e+00 9.94896159e+00 40 5.16576754e+00 3.33769313e+00 -7.39579831e+00 | 5.16576754e+00 3.33769313e+00 -7.39579831e+00 41 5.92550913e-01 4.62241753e+00 -1.22967291e+01 | 5.92550913e-01 4.62241753e+00 -1.22967291e+01 42 -8.62505014e+00 -1.90237309e+01 -9.12795766e+00 | -8.62505014e+00 -1.90237309e+01 -9.12795766e+00 43 -6.93592792e+00 6.18125345e+00 3.49359210e+00 | -6.93592792e+00 6.18125345e+00 3.49359210e+00 44 -1.48866698e+01 6.03937822e+00 -1.95599347e+01 | -1.48866698e+01 6.03937822e+00 -1.95599347e+01 45 1.58703872e+00 4.60840345e+00 -4.61609952e+00 | 1.58703872e+00 4.60840345e+00 -4.61609952e+00 46 1.52616808e+01 7.91769014e+00 2.62358622e+01 | 1.52616808e+01 7.91769014e+00 2.62358622e+01 47 1.39021129e+01 1.78607620e+01 -4.61708364e-01 | 1.39021129e+01 1.78607620e+01 -4.61708364e-01 48 -4.67284520e-01 -1.00725215e+01 6.49900196e-01 | -4.67284520e-01 -1.00725215e+01 6.49900196e-01 49 -1.20597612e+00 -2.30434763e+00 -1.43871889e+00 | -1.20597612e+00 -2.30434763e+00 -1.43871889e+00 50 5.12145501e+00 -6.02431570e+00 5.77716997e+00 | 5.12145501e+00 -6.02431570e+00 5.77716997e+00 51 7.22913332e+00 7.97414834e+00 8.02056945e+00 | 7.22913332e+00 7.97414834e+00 8.02056945e+00 52 -1.93569350e+00 -9.30688217e+00 1.13796032e+00 | -1.93569350e+00 -9.30688217e+00 1.13796032e+00 53 -1.63008541e+00 9.20972693e+00 -1.26002395e+01 | -1.63008541e+00 9.20972693e+00 -1.26002395e+01 54 -1.19138310e+00 -1.22803836e+01 5.93710064e+00 | -1.19138310e+00 -1.22803836e+01 5.93710064e+00 55 -7.34743617e+00 3.51213744e+00 6.75439128e+00 | -7.34743617e+00 3.51213744e+00 6.75439128e+00 56 -1.06665073e+01 -8.03832180e+00 -6.73966775e+00 | -1.06665073e+01 -8.03832180e+00 -6.73966775e+00 57 -1.50725242e+01 2.42472514e+01 5.74620727e+00 | -1.50725242e+01 2.42472514e+01 5.74620727e+00 58 -1.68760068e+00 -5.01604280e+00 1.57069735e+01 | -1.68760068e+00 -5.01604280e+00 1.57069735e+01 59 4.41425666e+00 9.40080916e+00 6.02939918e+00 | 4.41425666e+00 9.40080916e+00 6.02939918e+00 60 2.06109980e+01 -1.79500385e+01 2.35203547e+00 | 2.06109980e+01 -1.79500385e+01 2.35203547e+00 61 -9.22785838e-01 2.77345871e+00 -8.00864095e+00 | -9.22785838e-01 2.77345871e+00 -8.00864095e+00 62 -2.71892406e+00 1.93102072e+00 7.61281836e+00 | -2.71892406e+00 1.93102072e+00 7.61281836e+00 63 2.47156806e+00 6.96925896e+00 7.64351277e+00 | 2.47156806e+00 6.96925896e+00 7.64351277e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = FTT (Configuration in file "config-CoCrCuFeNi-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)) = -41.71397504216129 2^p V(r_1,...,r_N) = -41.7139750421614 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 -9.40050316e+00 5.19985655e+00 -3.58912196e+00 | -9.40050316e+00 5.19985655e+00 -3.58912196e+00 1 5.74084207e+00 5.59845945e-01 -4.15851366e+00 | 5.74084207e+00 5.59845945e-01 -4.15851366e+00 2 9.45248391e+00 -2.88520175e+00 -1.04632055e+01 | 9.45248391e+00 -2.88520175e+00 -1.04632055e+01 3 -1.61041894e+01 -2.93900726e+00 1.98543964e+00 | -1.61041894e+01 -2.93900726e+00 1.98543964e+00 4 -6.33281408e+00 -1.35945667e+01 4.34669238e+00 | -6.33281408e+00 -1.35945667e+01 4.34669238e+00 5 1.71103505e+01 6.62305881e+00 -1.01409191e+00 | 1.71103505e+01 6.62305881e+00 -1.01409191e+00 6 5.47027099e+00 6.90884501e+00 -9.51374318e-01 | 5.47027099e+00 6.90884501e+00 -9.51374318e-01 7 -5.01432731e+00 2.72441699e-01 9.32289834e+00 | -5.01432731e+00 2.72441699e-01 9.32289834e+00 8 -7.97115533e+00 -1.22486398e+00 -2.68210754e+00 | -7.97115533e+00 -1.22486398e+00 -2.68210754e+00 9 1.13507297e+01 -3.77203366e+00 2.22105341e+00 | 1.13507297e+01 -3.77203366e+00 2.22105341e+00 10 9.19815850e+00 8.70254156e+00 -9.21213803e-01 | 9.19815850e+00 8.70254156e+00 -9.21213803e-01 11 -8.01803095e+00 -4.45817769e+00 5.57471884e+00 | -8.01803095e+00 -4.45817769e+00 5.57471884e+00 12 -5.86253929e+00 5.83652577e+00 -6.34360165e+00 | -5.86253929e+00 5.83652577e+00 -6.34360165e+00 13 6.06199260e+00 -2.48784919e+00 -5.08606488e+00 | 6.06199260e+00 -2.48784919e+00 -5.08606488e+00 14 1.18738835e+01 -3.73319855e+00 -4.38866196e-01 | 1.18738835e+01 -3.73319855e+00 -4.38866196e-01 15 -1.56385494e+01 5.79235960e+00 -1.99812910e+00 | -1.56385494e+01 5.79235960e+00 -1.99812910e+00 16 -1.94391676e+01 -4.53538809e+00 4.36588740e+00 | -1.94391676e+01 -4.53538809e+00 4.36588740e+00 17 9.31586770e+00 6.63326617e+00 -9.74173126e-01 | 9.31586770e+00 6.63326617e+00 -9.74173126e-01 18 -7.35390030e+00 -5.70406986e+00 2.20955436e+00 | -7.35390030e+00 -5.70406986e+00 2.20955436e+00 19 -1.05651022e+01 -1.54295173e+00 7.24897928e+00 | -1.05651022e+01 -1.54295173e+00 7.24897928e+00 20 1.36032888e+01 5.35391680e+00 -3.59291116e+00 | 1.36032888e+01 5.35391680e+00 -3.59291116e+00 21 4.54986724e+00 -7.37219893e+00 2.80877935e+00 | 4.54986724e+00 -7.37219893e+00 2.80877935e+00 22 9.49751983e+00 -1.31222356e+00 -8.09792389e+00 | 9.49751983e+00 -1.31222356e+00 -8.09792389e+00 23 8.80239867e+00 1.08579982e+01 -7.78201226e+00 | 8.80239867e+00 1.08579982e+01 -7.78201226e+00 24 -8.38964489e+00 8.26654738e+00 3.35799212e+00 | -8.38964489e+00 8.26654738e+00 3.35799212e+00 25 -2.95146413e+00 -1.48605636e+01 -2.28836628e+00 | -2.95146413e+00 -1.48605636e+01 -2.28836628e+00 26 3.92330889e+00 7.94576256e+00 1.64830722e+00 | 3.92330889e+00 7.94576256e+00 1.64830722e+00 27 -8.93366338e+00 -1.69337297e+00 -6.40497666e+00 | -8.93366338e+00 -1.69337297e+00 -6.40497666e+00 28 -4.73119253e+00 2.74183833e+00 2.95416538e+00 | -4.73119253e+00 2.74183833e+00 2.95416538e+00 29 4.58556057e+00 -8.92741912e-01 8.24098182e+00 | 4.58556057e+00 -8.92741912e-01 8.24098182e+00 30 2.46231815e+00 1.50440607e+00 7.82438921e+00 | 2.46231815e+00 1.50440607e+00 7.82438921e+00 31 3.70740224e+00 -1.01908010e+01 2.67681517e+00 | 3.70740224e+00 -1.01908010e+01 2.67681517e+00 32 -9.40050316e+00 5.19985655e+00 -3.58912196e+00 | -9.40050316e+00 5.19985655e+00 -3.58912196e+00 33 5.74084207e+00 5.59845945e-01 -4.15851366e+00 | 5.74084207e+00 5.59845945e-01 -4.15851366e+00 34 9.45248391e+00 -2.88520175e+00 -1.04632055e+01 | 9.45248391e+00 -2.88520175e+00 -1.04632055e+01 35 -1.61041894e+01 -2.93900726e+00 1.98543964e+00 | -1.61041894e+01 -2.93900726e+00 1.98543964e+00 36 -6.33281408e+00 -1.35945667e+01 4.34669238e+00 | -6.33281408e+00 -1.35945667e+01 4.34669238e+00 37 1.71103505e+01 6.62305881e+00 -1.01409191e+00 | 1.71103505e+01 6.62305881e+00 -1.01409191e+00 38 5.47027099e+00 6.90884501e+00 -9.51374318e-01 | 5.47027099e+00 6.90884501e+00 -9.51374318e-01 39 -5.01432731e+00 2.72441699e-01 9.32289834e+00 | -5.01432731e+00 2.72441699e-01 9.32289834e+00 40 -7.97115533e+00 -1.22486398e+00 -2.68210754e+00 | -7.97115533e+00 -1.22486398e+00 -2.68210754e+00 41 1.13507297e+01 -3.77203366e+00 2.22105341e+00 | 1.13507297e+01 -3.77203366e+00 2.22105341e+00 42 9.19815850e+00 8.70254156e+00 -9.21213803e-01 | 9.19815850e+00 8.70254156e+00 -9.21213803e-01 43 -8.01803095e+00 -4.45817769e+00 5.57471884e+00 | -8.01803095e+00 -4.45817769e+00 5.57471884e+00 44 -5.86253929e+00 5.83652577e+00 -6.34360165e+00 | -5.86253929e+00 5.83652577e+00 -6.34360165e+00 45 6.06199260e+00 -2.48784919e+00 -5.08606488e+00 | 6.06199260e+00 -2.48784919e+00 -5.08606488e+00 46 1.18738835e+01 -3.73319855e+00 -4.38866196e-01 | 1.18738835e+01 -3.73319855e+00 -4.38866196e-01 47 -1.56385494e+01 5.79235960e+00 -1.99812910e+00 | -1.56385494e+01 5.79235960e+00 -1.99812910e+00 48 -1.94391676e+01 -4.53538809e+00 4.36588740e+00 | -1.94391676e+01 -4.53538809e+00 4.36588740e+00 49 9.31586770e+00 6.63326617e+00 -9.74173126e-01 | 9.31586770e+00 6.63326617e+00 -9.74173126e-01 50 -7.35390030e+00 -5.70406986e+00 2.20955436e+00 | -7.35390030e+00 -5.70406986e+00 2.20955436e+00 51 -1.05651022e+01 -1.54295173e+00 7.24897928e+00 | -1.05651022e+01 -1.54295173e+00 7.24897928e+00 52 1.36032888e+01 5.35391680e+00 -3.59291116e+00 | 1.36032888e+01 5.35391680e+00 -3.59291116e+00 53 4.54986724e+00 -7.37219893e+00 2.80877935e+00 | 4.54986724e+00 -7.37219893e+00 2.80877935e+00 54 9.49751983e+00 -1.31222356e+00 -8.09792389e+00 | 9.49751983e+00 -1.31222356e+00 -8.09792389e+00 55 8.80239867e+00 1.08579982e+01 -7.78201226e+00 | 8.80239867e+00 1.08579982e+01 -7.78201226e+00 56 -8.38964489e+00 8.26654738e+00 3.35799212e+00 | -8.38964489e+00 8.26654738e+00 3.35799212e+00 57 -2.95146413e+00 -1.48605636e+01 -2.28836628e+00 | -2.95146413e+00 -1.48605636e+01 -2.28836628e+00 58 3.92330889e+00 7.94576256e+00 1.64830722e+00 | 3.92330889e+00 7.94576256e+00 1.64830722e+00 59 -8.93366338e+00 -1.69337297e+00 -6.40497666e+00 | -8.93366338e+00 -1.69337297e+00 -6.40497666e+00 60 -4.73119253e+00 2.74183833e+00 2.95416538e+00 | -4.73119253e+00 2.74183833e+00 2.95416538e+00 61 4.58556057e+00 -8.92741912e-01 8.24098182e+00 | 4.58556057e+00 -8.92741912e-01 8.24098182e+00 62 2.46231815e+00 1.50440607e+00 7.82438921e+00 | 2.46231815e+00 1.50440607e+00 7.82438921e+00 63 3.70740224e+00 -1.01908010e+01 2.67681517e+00 | 3.70740224e+00 -1.01908010e+01 2.67681517e+00 64 -9.40050316e+00 5.19985655e+00 -3.58912196e+00 | -9.40050316e+00 5.19985655e+00 -3.58912196e+00 65 5.74084207e+00 5.59845945e-01 -4.15851366e+00 | 5.74084207e+00 5.59845945e-01 -4.15851366e+00 66 9.45248391e+00 -2.88520175e+00 -1.04632055e+01 | 9.45248391e+00 -2.88520175e+00 -1.04632055e+01 67 -1.61041894e+01 -2.93900726e+00 1.98543964e+00 | -1.61041894e+01 -2.93900726e+00 1.98543964e+00 68 -6.33281408e+00 -1.35945667e+01 4.34669238e+00 | -6.33281408e+00 -1.35945667e+01 4.34669238e+00 69 1.71103505e+01 6.62305881e+00 -1.01409191e+00 | 1.71103505e+01 6.62305881e+00 -1.01409191e+00 70 5.47027099e+00 6.90884501e+00 -9.51374318e-01 | 5.47027099e+00 6.90884501e+00 -9.51374318e-01 71 -5.01432731e+00 2.72441699e-01 9.32289834e+00 | -5.01432731e+00 2.72441699e-01 9.32289834e+00 72 -7.97115533e+00 -1.22486398e+00 -2.68210754e+00 | -7.97115533e+00 -1.22486398e+00 -2.68210754e+00 73 1.13507297e+01 -3.77203366e+00 2.22105341e+00 | 1.13507297e+01 -3.77203366e+00 2.22105341e+00 74 9.19815850e+00 8.70254156e+00 -9.21213803e-01 | 9.19815850e+00 8.70254156e+00 -9.21213803e-01 75 -8.01803095e+00 -4.45817769e+00 5.57471884e+00 | -8.01803095e+00 -4.45817769e+00 5.57471884e+00 76 -5.86253929e+00 5.83652577e+00 -6.34360165e+00 | -5.86253929e+00 5.83652577e+00 -6.34360165e+00 77 6.06199260e+00 -2.48784919e+00 -5.08606488e+00 | 6.06199260e+00 -2.48784919e+00 -5.08606488e+00 78 1.18738835e+01 -3.73319855e+00 -4.38866196e-01 | 1.18738835e+01 -3.73319855e+00 -4.38866196e-01 79 -1.56385494e+01 5.79235960e+00 -1.99812910e+00 | -1.56385494e+01 5.79235960e+00 -1.99812910e+00 80 -1.94391676e+01 -4.53538809e+00 4.36588740e+00 | -1.94391676e+01 -4.53538809e+00 4.36588740e+00 81 9.31586770e+00 6.63326617e+00 -9.74173126e-01 | 9.31586770e+00 6.63326617e+00 -9.74173126e-01 82 -7.35390030e+00 -5.70406986e+00 2.20955436e+00 | -7.35390030e+00 -5.70406986e+00 2.20955436e+00 83 -1.05651022e+01 -1.54295173e+00 7.24897928e+00 | -1.05651022e+01 -1.54295173e+00 7.24897928e+00 84 1.36032888e+01 5.35391680e+00 -3.59291116e+00 | 1.36032888e+01 5.35391680e+00 -3.59291116e+00 85 4.54986724e+00 -7.37219893e+00 2.80877935e+00 | 4.54986724e+00 -7.37219893e+00 2.80877935e+00 86 9.49751983e+00 -1.31222356e+00 -8.09792389e+00 | 9.49751983e+00 -1.31222356e+00 -8.09792389e+00 87 8.80239867e+00 1.08579982e+01 -7.78201226e+00 | 8.80239867e+00 1.08579982e+01 -7.78201226e+00 88 -8.38964489e+00 8.26654738e+00 3.35799212e+00 | -8.38964489e+00 8.26654738e+00 3.35799212e+00 89 -2.95146413e+00 -1.48605636e+01 -2.28836628e+00 | -2.95146413e+00 -1.48605636e+01 -2.28836628e+00 90 3.92330889e+00 7.94576256e+00 1.64830722e+00 | 3.92330889e+00 7.94576256e+00 1.64830722e+00 91 -8.93366338e+00 -1.69337297e+00 -6.40497666e+00 | -8.93366338e+00 -1.69337297e+00 -6.40497666e+00 92 -4.73119253e+00 2.74183833e+00 2.95416538e+00 | -4.73119253e+00 2.74183833e+00 2.95416538e+00 93 4.58556057e+00 -8.92741912e-01 8.24098182e+00 | 4.58556057e+00 -8.92741912e-01 8.24098182e+00 94 2.46231815e+00 1.50440607e+00 7.82438921e+00 | 2.46231815e+00 1.50440607e+00 7.82438921e+00 95 3.70740224e+00 -1.01908010e+01 2.67681517e+00 | 3.70740224e+00 -1.01908010e+01 2.67681517e+00 96 -9.40050316e+00 5.19985655e+00 -3.58912196e+00 | -9.40050316e+00 5.19985655e+00 -3.58912196e+00 97 5.74084207e+00 5.59845945e-01 -4.15851366e+00 | 5.74084207e+00 5.59845945e-01 -4.15851366e+00 98 9.45248391e+00 -2.88520175e+00 -1.04632055e+01 | 9.45248391e+00 -2.88520175e+00 -1.04632055e+01 99 -1.61041894e+01 -2.93900726e+00 1.98543964e+00 | -1.61041894e+01 -2.93900726e+00 1.98543964e+00 100 -6.33281408e+00 -1.35945667e+01 4.34669238e+00 | -6.33281408e+00 -1.35945667e+01 4.34669238e+00 101 1.71103505e+01 6.62305881e+00 -1.01409191e+00 | 1.71103505e+01 6.62305881e+00 -1.01409191e+00 102 5.47027099e+00 6.90884501e+00 -9.51374318e-01 | 5.47027099e+00 6.90884501e+00 -9.51374318e-01 103 -5.01432731e+00 2.72441699e-01 9.32289834e+00 | -5.01432731e+00 2.72441699e-01 9.32289834e+00 104 -7.97115533e+00 -1.22486398e+00 -2.68210754e+00 | -7.97115533e+00 -1.22486398e+00 -2.68210754e+00 105 1.13507297e+01 -3.77203366e+00 2.22105341e+00 | 1.13507297e+01 -3.77203366e+00 2.22105341e+00 106 9.19815850e+00 8.70254156e+00 -9.21213803e-01 | 9.19815850e+00 8.70254156e+00 -9.21213803e-01 107 -8.01803095e+00 -4.45817769e+00 5.57471884e+00 | -8.01803095e+00 -4.45817769e+00 5.57471884e+00 108 -5.86253929e+00 5.83652577e+00 -6.34360165e+00 | -5.86253929e+00 5.83652577e+00 -6.34360165e+00 109 6.06199260e+00 -2.48784919e+00 -5.08606488e+00 | 6.06199260e+00 -2.48784919e+00 -5.08606488e+00 110 1.18738835e+01 -3.73319855e+00 -4.38866196e-01 | 1.18738835e+01 -3.73319855e+00 -4.38866196e-01 111 -1.56385494e+01 5.79235960e+00 -1.99812910e+00 | -1.56385494e+01 5.79235960e+00 -1.99812910e+00 112 -1.94391676e+01 -4.53538809e+00 4.36588740e+00 | -1.94391676e+01 -4.53538809e+00 4.36588740e+00 113 9.31586770e+00 6.63326617e+00 -9.74173126e-01 | 9.31586770e+00 6.63326617e+00 -9.74173126e-01 114 -7.35390030e+00 -5.70406986e+00 2.20955436e+00 | -7.35390030e+00 -5.70406986e+00 2.20955436e+00 115 -1.05651022e+01 -1.54295173e+00 7.24897928e+00 | -1.05651022e+01 -1.54295173e+00 7.24897928e+00 116 1.36032888e+01 5.35391680e+00 -3.59291116e+00 | 1.36032888e+01 5.35391680e+00 -3.59291116e+00 117 4.54986724e+00 -7.37219893e+00 2.80877935e+00 | 4.54986724e+00 -7.37219893e+00 2.80877935e+00 118 9.49751983e+00 -1.31222356e+00 -8.09792389e+00 | 9.49751983e+00 -1.31222356e+00 -8.09792389e+00 119 8.80239867e+00 1.08579982e+01 -7.78201226e+00 | 8.80239867e+00 1.08579982e+01 -7.78201226e+00 120 -8.38964489e+00 8.26654738e+00 3.35799212e+00 | -8.38964489e+00 8.26654738e+00 3.35799212e+00 121 -2.95146413e+00 -1.48605636e+01 -2.28836628e+00 | -2.95146413e+00 -1.48605636e+01 -2.28836628e+00 122 3.92330889e+00 7.94576256e+00 1.64830722e+00 | 3.92330889e+00 7.94576256e+00 1.64830722e+00 123 -8.93366338e+00 -1.69337297e+00 -6.40497666e+00 | -8.93366338e+00 -1.69337297e+00 -6.40497666e+00 124 -4.73119253e+00 2.74183833e+00 2.95416538e+00 | -4.73119253e+00 2.74183833e+00 2.95416538e+00 125 4.58556057e+00 -8.92741912e-01 8.24098182e+00 | 4.58556057e+00 -8.92741912e-01 8.24098182e+00 126 2.46231815e+00 1.50440607e+00 7.82438921e+00 | 2.46231815e+00 1.50440607e+00 7.82438921e+00 127 3.70740224e+00 -1.01908010e+01 2.67681517e+00 | 3.70740224e+00 -1.01908010e+01 2.67681517e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = FTF (Configuration in file "config-CoCrCuFeNi-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)) = 13.444812748852273 2^p V(r_1,...,r_N) = 13.444812748852222 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 -1.07817571e+01 -9.83801456e-01 -1.20711944e+01 | -1.07817571e+01 -9.83801456e-01 -1.20711944e+01 1 6.56561621e+00 7.27413055e+00 -1.68428943e+01 | 6.56561621e+00 7.27413055e+00 -1.68428943e+01 2 6.51613401e+00 -5.89016497e+00 1.16887057e+01 | 6.51613401e+00 -5.89016497e+00 1.16887057e+01 3 -1.21626870e+01 9.10503673e+00 5.89555972e+00 | -1.21626870e+01 9.10503673e+00 5.89555972e+00 4 -1.76282912e+00 -4.97980006e+00 -7.24405263e+00 | -1.76282912e+00 -4.97980006e+00 -7.24405263e+00 5 8.58465999e+00 4.24367256e+00 -4.85385122e+00 | 8.58465999e+00 4.24367256e+00 -4.85385122e+00 6 9.56717233e+00 7.11842062e+00 -1.07095149e+01 | 9.56717233e+00 7.11842062e+00 -1.07095149e+01 7 2.63476014e+00 -1.22532569e+00 8.70034171e+00 | 2.63476014e+00 -1.22532569e+00 8.70034171e+00 8 -7.80184991e+00 -2.53976215e+00 -7.46332304e+00 | -7.80184991e+00 -2.53976215e+00 -7.46332304e+00 9 6.63981474e+00 2.12265538e+00 -1.18249824e+01 | 6.63981474e+00 2.12265538e+00 -1.18249824e+01 10 -1.03305300e+01 1.45086424e+00 2.11556884e+01 | -1.03305300e+01 1.45086424e+00 2.11556884e+01 11 -1.12816091e+01 -3.97180913e+00 8.68750653e+00 | -1.12816091e+01 -3.97180913e+00 8.68750653e+00 12 1.12867622e+01 -2.90782747e+00 -2.24669837e+01 | 1.12867622e+01 -2.90782747e+00 -2.24669837e+01 13 4.96920014e+00 8.50398118e+00 -1.24744495e+01 | 4.96920014e+00 8.50398118e+00 -1.24744495e+01 14 3.86185485e+00 -1.22463835e+01 1.45662617e+01 | 3.86185485e+00 -1.22463835e+01 1.45662617e+01 15 -5.85519968e+00 -4.92666846e+00 3.98618170e+00 | -5.85519968e+00 -4.92666846e+00 3.98618170e+00 16 -6.52099787e+00 -4.74293696e+00 4.83074292e+00 | -6.52099787e+00 -4.74293696e+00 4.83074292e+00 17 8.27355155e+00 -1.70480481e+00 -4.31558484e+00 | 8.27355155e+00 -1.70480481e+00 -4.31558484e+00 18 7.36946354e-01 4.04056353e+00 5.73710262e+00 | 7.36946354e-01 4.04056353e+00 5.73710262e+00 19 -8.03215230e+00 -3.69090207e+00 7.60772789e+00 | -8.03215230e+00 -3.69090207e+00 7.60772789e+00 20 -1.52414105e+01 2.25892319e+00 -3.11654370e-01 | -1.52414105e+01 2.25892319e+00 -3.11654370e-01 21 8.56432926e+00 5.12328147e+00 -3.95607675e+00 | 8.56432926e+00 5.12328147e+00 -3.95607675e+00 22 7.75730017e+00 3.51067508e+00 1.09918456e+01 | 7.75730017e+00 3.51067508e+00 1.09918456e+01 23 -1.14063072e+00 2.05683845e+00 9.32726710e+00 | -1.14063072e+00 2.05683845e+00 9.32726710e+00 24 -9.54951752e+00 -2.30309718e+00 -1.36741524e+01 | -9.54951752e+00 -2.30309718e+00 -1.36741524e+01 25 1.30972589e+01 1.45677928e+00 -1.30341583e+01 | 1.30972589e+01 1.45677928e+00 -1.30341583e+01 26 1.71931451e+01 -1.35638422e+01 1.34859565e+01 | 1.71931451e+01 -1.35638422e+01 1.34859565e+01 27 -2.37273012e+01 1.44237628e+01 1.11175218e+01 | -2.37273012e+01 1.44237628e+01 1.11175218e+01 28 -5.10542031e+00 7.17115206e+00 -5.97415901e+00 | -5.10542031e+00 7.17115206e+00 -5.97415901e+00 29 1.17204836e+01 -9.75106103e+00 -2.01835514e+00 | 1.17204836e+01 -9.75106103e+00 -2.01835514e+00 30 1.07037537e+01 -6.01095123e+00 4.38390519e+00 | 1.07037537e+01 -6.01095123e+00 4.38390519e+00 31 -9.37885114e+00 1.57840123e+00 7.07307190e+00 | -9.37885114e+00 1.57840123e+00 7.07307190e+00 32 -1.07817571e+01 -9.83801456e-01 -1.20711944e+01 | -1.07817571e+01 -9.83801456e-01 -1.20711944e+01 33 6.56561621e+00 7.27413055e+00 -1.68428943e+01 | 6.56561621e+00 7.27413055e+00 -1.68428943e+01 34 6.51613401e+00 -5.89016497e+00 1.16887057e+01 | 6.51613401e+00 -5.89016497e+00 1.16887057e+01 35 -1.21626870e+01 9.10503673e+00 5.89555972e+00 | -1.21626870e+01 9.10503673e+00 5.89555972e+00 36 -1.76282912e+00 -4.97980006e+00 -7.24405263e+00 | -1.76282912e+00 -4.97980006e+00 -7.24405263e+00 37 8.58465999e+00 4.24367256e+00 -4.85385122e+00 | 8.58465999e+00 4.24367256e+00 -4.85385122e+00 38 9.56717233e+00 7.11842062e+00 -1.07095149e+01 | 9.56717233e+00 7.11842062e+00 -1.07095149e+01 39 2.63476014e+00 -1.22532569e+00 8.70034171e+00 | 2.63476014e+00 -1.22532569e+00 8.70034171e+00 40 -7.80184991e+00 -2.53976215e+00 -7.46332304e+00 | -7.80184991e+00 -2.53976215e+00 -7.46332304e+00 41 6.63981474e+00 2.12265538e+00 -1.18249824e+01 | 6.63981474e+00 2.12265538e+00 -1.18249824e+01 42 -1.03305300e+01 1.45086424e+00 2.11556884e+01 | -1.03305300e+01 1.45086424e+00 2.11556884e+01 43 -1.12816091e+01 -3.97180913e+00 8.68750653e+00 | -1.12816091e+01 -3.97180913e+00 8.68750653e+00 44 1.12867622e+01 -2.90782747e+00 -2.24669837e+01 | 1.12867622e+01 -2.90782747e+00 -2.24669837e+01 45 4.96920014e+00 8.50398118e+00 -1.24744495e+01 | 4.96920014e+00 8.50398118e+00 -1.24744495e+01 46 3.86185485e+00 -1.22463835e+01 1.45662617e+01 | 3.86185485e+00 -1.22463835e+01 1.45662617e+01 47 -5.85519968e+00 -4.92666846e+00 3.98618170e+00 | -5.85519968e+00 -4.92666846e+00 3.98618170e+00 48 -6.52099787e+00 -4.74293696e+00 4.83074292e+00 | -6.52099787e+00 -4.74293696e+00 4.83074292e+00 49 8.27355155e+00 -1.70480481e+00 -4.31558484e+00 | 8.27355155e+00 -1.70480481e+00 -4.31558484e+00 50 7.36946354e-01 4.04056353e+00 5.73710262e+00 | 7.36946354e-01 4.04056353e+00 5.73710262e+00 51 -8.03215230e+00 -3.69090207e+00 7.60772789e+00 | -8.03215230e+00 -3.69090207e+00 7.60772789e+00 52 -1.52414105e+01 2.25892319e+00 -3.11654370e-01 | -1.52414105e+01 2.25892319e+00 -3.11654370e-01 53 8.56432926e+00 5.12328147e+00 -3.95607675e+00 | 8.56432926e+00 5.12328147e+00 -3.95607675e+00 54 7.75730017e+00 3.51067508e+00 1.09918456e+01 | 7.75730017e+00 3.51067508e+00 1.09918456e+01 55 -1.14063072e+00 2.05683845e+00 9.32726710e+00 | -1.14063072e+00 2.05683845e+00 9.32726710e+00 56 -9.54951752e+00 -2.30309718e+00 -1.36741524e+01 | -9.54951752e+00 -2.30309718e+00 -1.36741524e+01 57 1.30972589e+01 1.45677928e+00 -1.30341583e+01 | 1.30972589e+01 1.45677928e+00 -1.30341583e+01 58 1.71931451e+01 -1.35638422e+01 1.34859565e+01 | 1.71931451e+01 -1.35638422e+01 1.34859565e+01 59 -2.37273012e+01 1.44237628e+01 1.11175218e+01 | -2.37273012e+01 1.44237628e+01 1.11175218e+01 60 -5.10542031e+00 7.17115206e+00 -5.97415901e+00 | -5.10542031e+00 7.17115206e+00 -5.97415901e+00 61 1.17204836e+01 -9.75106103e+00 -2.01835514e+00 | 1.17204836e+01 -9.75106103e+00 -2.01835514e+00 62 1.07037537e+01 -6.01095123e+00 4.38390519e+00 | 1.07037537e+01 -6.01095123e+00 4.38390519e+00 63 -9.37885114e+00 1.57840123e+00 7.07307190e+00 | -9.37885114e+00 1.57840123e+00 7.07307190e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = FFT (Configuration in file "config-CoCrCuFeNi-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)) = 8.939688972059047 2^p V(r_1,...,r_N) = 8.939688972059514 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 -6.98260267e+00 -1.50619798e+01 6.32827732e+00 | -6.98260267e+00 -1.50619798e+01 6.32827732e+00 1 1.38605808e+00 4.62272085e+00 -1.80639470e+00 | 1.38605808e+00 4.62272085e+00 -1.80639470e+00 2 -1.33126673e+01 -1.44025459e+01 -1.43936858e+01 | -1.33126673e+01 -1.44025459e+01 -1.43936858e+01 3 -1.02400236e+01 5.42742721e+00 2.55003569e+00 | -1.02400236e+01 5.42742721e+00 2.55003569e+00 4 -6.46620195e-01 -9.78152691e+00 -6.40989145e+00 | -6.46620195e-01 -9.78152691e+00 -6.40989145e+00 5 9.64195718e+00 6.40977862e+00 -1.08952354e+00 | 9.64195718e+00 6.40977862e+00 -1.08952354e+00 6 1.01059944e+01 -6.59514455e+00 3.49821066e+00 | 1.01059944e+01 -6.59514455e+00 3.49821066e+00 7 7.98887651e+00 -2.56508260e+00 -2.94752821e+00 | 7.98887651e+00 -2.56508260e+00 -2.94752821e+00 8 -6.56380427e+00 2.24205039e+00 -3.78432990e+00 | -6.56380427e+00 2.24205039e+00 -3.78432990e+00 9 -3.25685913e+01 8.93884878e+00 3.23190637e+01 | -3.25685913e+01 8.93884878e+00 3.23190637e+01 10 -1.18927833e+01 8.59812732e+00 1.54305819e+00 | -1.18927833e+01 8.59812732e+00 1.54305819e+00 11 -1.59234699e+01 1.15603856e+01 -1.25058317e+01 | -1.59234699e+01 1.15603856e+01 -1.25058317e+01 12 1.67475026e+00 -4.95062148e+00 -5.04035622e+00 | 1.67475026e+00 -4.95062148e+00 -5.04035622e+00 13 1.01366440e+01 6.54738578e+00 5.09629836e-01 | 1.01366440e+01 6.54738578e+00 5.09629836e-01 14 8.90612115e+00 -1.74528722e+00 -4.70219218e-01 | 8.90612115e+00 -1.74528722e+00 -4.70219218e-01 15 -7.98545043e-01 1.06505455e+01 4.46393026e+00 | -7.98545043e-01 1.06505455e+01 4.46393026e+00 16 -5.42809060e+00 -6.32714450e+00 6.59761222e+00 | -5.42809060e+00 -6.32714450e+00 6.59761222e+00 17 -1.14236452e+01 1.28748856e+01 1.11272621e+01 | -1.14236452e+01 1.28748856e+01 1.11272621e+01 18 -1.68695112e+00 -1.47631035e+01 -3.92117178e+00 | -1.68695112e+00 -1.47631035e+01 -3.92117178e+00 19 -8.38401498e+00 9.15014536e+00 -1.27875536e+01 | -8.38401498e+00 9.15014536e+00 -1.27875536e+01 20 1.88399312e+01 -1.50219410e+01 1.64130570e+01 | 1.88399312e+01 -1.50219410e+01 1.64130570e+01 21 7.42647640e+00 -8.58963406e-01 3.48562374e+00 | 7.42647640e+00 -8.58963406e-01 3.48562374e+00 22 5.27248048e+00 -4.53962433e+00 -2.11370556e+00 | 5.27248048e+00 -4.53962433e+00 -2.11370556e+00 23 4.50296000e+00 9.16563098e+00 -4.89412412e+00 | 4.50296000e+00 9.16563098e+00 -4.89412412e+00 24 -9.42968808e+00 -1.28160864e+01 -1.57843634e+00 | -9.42968808e+00 -1.28160864e+01 -1.57843634e+00 25 1.90418989e+01 6.17412793e+00 7.14072299e+00 | 1.90418989e+01 6.17412793e+00 7.14072299e+00 26 3.44774410e+00 -8.65433522e+00 3.89095973e+00 | 3.44774410e+00 -8.65433522e+00 3.89095973e+00 27 -6.77153144e+00 8.17161469e+00 4.59240218e+00 | -6.77153144e+00 8.17161469e+00 4.59240218e+00 28 -2.15636208e-01 2.81566286e+00 5.84767034e+00 | -2.15636208e-01 2.81566286e+00 5.84767034e+00 29 9.86409152e-01 6.09076073e+00 -7.91831313e-01 | 9.86409152e-01 6.09076073e+00 -7.91831313e-01 30 6.12059364e+00 -9.66625020e+00 -5.82568996e-01 | 6.12059364e+00 -9.66625020e+00 -5.82568996e-01 31 2.67897695e+01 8.30953882e+00 -3.51903636e+01 | 2.67897695e+01 8.30953882e+00 -3.51903636e+01 32 -6.98260267e+00 -1.50619798e+01 6.32827732e+00 | -6.98260267e+00 -1.50619798e+01 6.32827732e+00 33 1.38605808e+00 4.62272085e+00 -1.80639470e+00 | 1.38605808e+00 4.62272085e+00 -1.80639470e+00 34 -1.33126673e+01 -1.44025459e+01 -1.43936858e+01 | -1.33126673e+01 -1.44025459e+01 -1.43936858e+01 35 -1.02400236e+01 5.42742721e+00 2.55003569e+00 | -1.02400236e+01 5.42742721e+00 2.55003569e+00 36 -6.46620195e-01 -9.78152691e+00 -6.40989145e+00 | -6.46620195e-01 -9.78152691e+00 -6.40989145e+00 37 9.64195718e+00 6.40977862e+00 -1.08952354e+00 | 9.64195718e+00 6.40977862e+00 -1.08952354e+00 38 1.01059944e+01 -6.59514455e+00 3.49821066e+00 | 1.01059944e+01 -6.59514455e+00 3.49821066e+00 39 7.98887651e+00 -2.56508260e+00 -2.94752821e+00 | 7.98887651e+00 -2.56508260e+00 -2.94752821e+00 40 -6.56380427e+00 2.24205039e+00 -3.78432990e+00 | -6.56380427e+00 2.24205039e+00 -3.78432990e+00 41 -3.25685913e+01 8.93884878e+00 3.23190637e+01 | -3.25685913e+01 8.93884878e+00 3.23190637e+01 42 -1.18927833e+01 8.59812732e+00 1.54305819e+00 | -1.18927833e+01 8.59812732e+00 1.54305819e+00 43 -1.59234699e+01 1.15603856e+01 -1.25058317e+01 | -1.59234699e+01 1.15603856e+01 -1.25058317e+01 44 1.67475026e+00 -4.95062148e+00 -5.04035622e+00 | 1.67475026e+00 -4.95062148e+00 -5.04035622e+00 45 1.01366440e+01 6.54738578e+00 5.09629836e-01 | 1.01366440e+01 6.54738578e+00 5.09629836e-01 46 8.90612115e+00 -1.74528722e+00 -4.70219218e-01 | 8.90612115e+00 -1.74528722e+00 -4.70219218e-01 47 -7.98545043e-01 1.06505455e+01 4.46393026e+00 | -7.98545043e-01 1.06505455e+01 4.46393026e+00 48 -5.42809060e+00 -6.32714450e+00 6.59761222e+00 | -5.42809060e+00 -6.32714450e+00 6.59761222e+00 49 -1.14236452e+01 1.28748856e+01 1.11272621e+01 | -1.14236452e+01 1.28748856e+01 1.11272621e+01 50 -1.68695112e+00 -1.47631035e+01 -3.92117178e+00 | -1.68695112e+00 -1.47631035e+01 -3.92117178e+00 51 -8.38401498e+00 9.15014536e+00 -1.27875536e+01 | -8.38401498e+00 9.15014536e+00 -1.27875536e+01 52 1.88399312e+01 -1.50219410e+01 1.64130570e+01 | 1.88399312e+01 -1.50219410e+01 1.64130570e+01 53 7.42647640e+00 -8.58963406e-01 3.48562374e+00 | 7.42647640e+00 -8.58963406e-01 3.48562374e+00 54 5.27248048e+00 -4.53962433e+00 -2.11370556e+00 | 5.27248048e+00 -4.53962433e+00 -2.11370556e+00 55 4.50296000e+00 9.16563098e+00 -4.89412412e+00 | 4.50296000e+00 9.16563098e+00 -4.89412412e+00 56 -9.42968808e+00 -1.28160864e+01 -1.57843634e+00 | -9.42968808e+00 -1.28160864e+01 -1.57843634e+00 57 1.90418989e+01 6.17412793e+00 7.14072299e+00 | 1.90418989e+01 6.17412793e+00 7.14072299e+00 58 3.44774410e+00 -8.65433522e+00 3.89095973e+00 | 3.44774410e+00 -8.65433522e+00 3.89095973e+00 59 -6.77153144e+00 8.17161469e+00 4.59240218e+00 | -6.77153144e+00 8.17161469e+00 4.59240218e+00 60 -2.15636208e-01 2.81566286e+00 5.84767034e+00 | -2.15636208e-01 2.81566286e+00 5.84767034e+00 61 9.86409152e-01 6.09076073e+00 -7.91831313e-01 | 9.86409152e-01 6.09076073e+00 -7.91831313e-01 62 6.12059364e+00 -9.66625020e+00 -5.82568996e-01 | 6.12059364e+00 -9.66625020e+00 -5.82568996e-01 63 2.67897695e+01 8.30953882e+00 -3.51903636e+01 | 2.67897695e+01 8.30953882e+00 -3.51903636e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.