!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = -8.40736014440412 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) = 5.563120613152609 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) = 8.496882566425624 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) = 3.715171446632449 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) = 12.221675145421651 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) = -3.7886343525690958 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) = -54.82149220556516 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) = -1.716809642296071 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) = -6.30367973006921 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) = -4.406806361091501 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) = 2.8068890788402063 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) = -2.656248348307806 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) = 2.0393513905426537 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) = 9.097031877454501 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) = 6.5186271179335575 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) = -4.615990920779359 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) = -4.907927530993905 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) = 33.711150934387774 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) = -137.0432866506627 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) = 15.84982770996871 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) = -8.848467361553379 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) = -0.45364285862636605 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) = 16.477258304326572 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) = -1.9416038684508585 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) = -8.088233111999239 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) = -12.341195316780805 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) = 7.075308882322224 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) = 2.9026643984584726 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) = -5.593222339159662 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) = 1.408139200667223 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) = -9.103213565279601 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) = -235.48952311461136 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) = -3.4086010474220627 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) = -1.366574555689371 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) = 22.488109776945965 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) = -41.713975042161394 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) = 13.444812748852165 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) = 8.939688972059479 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.