!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 Supported species : B H N O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTT (Configuration in file "config-B-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)) = 55.84883247954902 2^p V(r_1,...,r_N) = 55.84883247957279 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 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 | 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 1 -3.15614053e+00 2.70360384e+00 7.74825320e-01 | -3.15614053e+00 2.70360384e+00 7.74825320e-01 2 -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 | -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 3 2.01336017e+00 1.33542685e+00 1.17051483e+00 | 2.01336017e+00 1.33542685e+00 1.17051483e+00 4 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 | 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 5 -3.15614053e+00 2.70360384e+00 7.74825320e-01 | -3.15614053e+00 2.70360384e+00 7.74825320e-01 6 -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 | -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 7 2.01336017e+00 1.33542685e+00 1.17051483e+00 | 2.01336017e+00 1.33542685e+00 1.17051483e+00 8 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 | 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 9 -3.15614053e+00 2.70360384e+00 7.74825320e-01 | -3.15614053e+00 2.70360384e+00 7.74825320e-01 10 -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 | -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 11 2.01336017e+00 1.33542685e+00 1.17051483e+00 | 2.01336017e+00 1.33542685e+00 1.17051483e+00 12 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 | 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 13 -3.15614053e+00 2.70360384e+00 7.74825320e-01 | -3.15614053e+00 2.70360384e+00 7.74825320e-01 14 -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 | -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 15 2.01336017e+00 1.33542685e+00 1.17051483e+00 | 2.01336017e+00 1.33542685e+00 1.17051483e+00 16 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 | 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 17 -3.15614053e+00 2.70360384e+00 7.74825320e-01 | -3.15614053e+00 2.70360384e+00 7.74825320e-01 18 -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 | -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 19 2.01336017e+00 1.33542685e+00 1.17051483e+00 | 2.01336017e+00 1.33542685e+00 1.17051483e+00 20 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 | 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 21 -3.15614053e+00 2.70360384e+00 7.74825320e-01 | -3.15614053e+00 2.70360384e+00 7.74825320e-01 22 -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 | -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 23 2.01336017e+00 1.33542685e+00 1.17051483e+00 | 2.01336017e+00 1.33542685e+00 1.17051483e+00 24 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 | 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 25 -3.15614053e+00 2.70360384e+00 7.74825320e-01 | -3.15614053e+00 2.70360384e+00 7.74825320e-01 26 -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 | -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 27 2.01336017e+00 1.33542685e+00 1.17051483e+00 | 2.01336017e+00 1.33542685e+00 1.17051483e+00 28 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 | 1.80321595e+00 -2.38202618e+00 -6.02342252e-01 29 -3.15614053e+00 2.70360384e+00 7.74825320e-01 | -3.15614053e+00 2.70360384e+00 7.74825320e-01 30 -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 | -6.60435596e-01 -1.65700450e+00 -1.34299789e+00 31 2.01336017e+00 1.33542685e+00 1.17051483e+00 | 2.01336017e+00 1.33542685e+00 1.17051483e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTF (Configuration in file "config-B-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)) = -29.16948779168654 2^p V(r_1,...,r_N) = -29.16948779168661 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 6.64535392e+00 -2.09359886e+00 -7.11162921e+00 | 6.64535392e+00 -2.09359886e+00 -7.11162921e+00 1 -6.14776934e+00 -2.87377802e-01 -7.37584220e+00 | -6.14776934e+00 -2.87377802e-01 -7.37584220e+00 2 -7.55399766e-01 5.91357953e-01 3.85717485e+00 | -7.55399766e-01 5.91357953e-01 3.85717485e+00 3 2.57815184e-01 1.78961870e+00 1.06302966e+01 | 2.57815184e-01 1.78961870e+00 1.06302966e+01 4 6.64535392e+00 -2.09359886e+00 -7.11162921e+00 | 6.64535392e+00 -2.09359886e+00 -7.11162921e+00 5 -6.14776934e+00 -2.87377802e-01 -7.37584220e+00 | -6.14776934e+00 -2.87377802e-01 -7.37584220e+00 6 -7.55399766e-01 5.91357953e-01 3.85717485e+00 | -7.55399766e-01 5.91357953e-01 3.85717485e+00 7 2.57815184e-01 1.78961870e+00 1.06302966e+01 | 2.57815184e-01 1.78961870e+00 1.06302966e+01 8 6.64535392e+00 -2.09359886e+00 -7.11162921e+00 | 6.64535392e+00 -2.09359886e+00 -7.11162921e+00 9 -6.14776934e+00 -2.87377802e-01 -7.37584220e+00 | -6.14776934e+00 -2.87377802e-01 -7.37584220e+00 10 -7.55399766e-01 5.91357953e-01 3.85717485e+00 | -7.55399766e-01 5.91357953e-01 3.85717485e+00 11 2.57815184e-01 1.78961870e+00 1.06302966e+01 | 2.57815184e-01 1.78961870e+00 1.06302966e+01 12 6.64535392e+00 -2.09359886e+00 -7.11162921e+00 | 6.64535392e+00 -2.09359886e+00 -7.11162921e+00 13 -6.14776934e+00 -2.87377802e-01 -7.37584220e+00 | -6.14776934e+00 -2.87377802e-01 -7.37584220e+00 14 -7.55399766e-01 5.91357953e-01 3.85717485e+00 | -7.55399766e-01 5.91357953e-01 3.85717485e+00 15 2.57815184e-01 1.78961870e+00 1.06302966e+01 | 2.57815184e-01 1.78961870e+00 1.06302966e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFT (Configuration in file "config-B-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)) = -14.86920589726833 2^p V(r_1,...,r_N) = -14.86920589726783 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 1.17313778e+00 -9.57931407e+00 1.02725352e+00 | 1.17313778e+00 -9.57931407e+00 1.02725352e+00 1 1.27832408e+01 5.18142994e+00 -4.52863586e+00 | 1.27832408e+01 5.18142994e+00 -4.52863586e+00 2 3.26481854e-01 -9.95667108e+00 -1.55958963e+00 | 3.26481854e-01 -9.95667108e+00 -1.55958963e+00 3 -1.42828605e+01 1.43545552e+01 5.06097196e+00 | -1.42828605e+01 1.43545552e+01 5.06097196e+00 4 1.17313778e+00 -9.57931407e+00 1.02725352e+00 | 1.17313778e+00 -9.57931407e+00 1.02725352e+00 5 1.27832408e+01 5.18142994e+00 -4.52863586e+00 | 1.27832408e+01 5.18142994e+00 -4.52863586e+00 6 3.26481854e-01 -9.95667108e+00 -1.55958963e+00 | 3.26481854e-01 -9.95667108e+00 -1.55958963e+00 7 -1.42828605e+01 1.43545552e+01 5.06097196e+00 | -1.42828605e+01 1.43545552e+01 5.06097196e+00 8 1.17313778e+00 -9.57931407e+00 1.02725352e+00 | 1.17313778e+00 -9.57931407e+00 1.02725352e+00 9 1.27832408e+01 5.18142994e+00 -4.52863586e+00 | 1.27832408e+01 5.18142994e+00 -4.52863586e+00 10 3.26481854e-01 -9.95667108e+00 -1.55958963e+00 | 3.26481854e-01 -9.95667108e+00 -1.55958963e+00 11 -1.42828605e+01 1.43545552e+01 5.06097196e+00 | -1.42828605e+01 1.43545552e+01 5.06097196e+00 12 1.17313778e+00 -9.57931407e+00 1.02725352e+00 | 1.17313778e+00 -9.57931407e+00 1.02725352e+00 13 1.27832408e+01 5.18142994e+00 -4.52863586e+00 | 1.27832408e+01 5.18142994e+00 -4.52863586e+00 14 3.26481854e-01 -9.95667108e+00 -1.55958963e+00 | 3.26481854e-01 -9.95667108e+00 -1.55958963e+00 15 -1.42828605e+01 1.43545552e+01 5.06097196e+00 | -1.42828605e+01 1.43545552e+01 5.06097196e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFF (Configuration in file "config-B-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)) = -27.28538481890675 2^p V(r_1,...,r_N) = -27.285384818906564 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 5.42845608e+00 7.37871171e+00 1.48537117e+00 | 5.42845608e+00 7.37871171e+00 1.48537117e+00 1 -9.35020004e+00 -7.29976119e+00 5.22501850e+00 | -9.35020004e+00 -7.29976119e+00 5.22501850e+00 2 -4.13626582e+00 -6.14759232e+00 -6.12998569e-01 | -4.13626582e+00 -6.14759232e+00 -6.12998569e-01 3 8.05800978e+00 6.06864180e+00 -6.09739110e+00 | 8.05800978e+00 6.06864180e+00 -6.09739110e+00 4 5.42845608e+00 7.37871171e+00 1.48537117e+00 | 5.42845608e+00 7.37871171e+00 1.48537117e+00 5 -9.35020004e+00 -7.29976119e+00 5.22501850e+00 | -9.35020004e+00 -7.29976119e+00 5.22501850e+00 6 -4.13626582e+00 -6.14759232e+00 -6.12998569e-01 | -4.13626582e+00 -6.14759232e+00 -6.12998569e-01 7 8.05800978e+00 6.06864180e+00 -6.09739110e+00 | 8.05800978e+00 6.06864180e+00 -6.09739110e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTT (Configuration in file "config-B-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)) = -34.31723226500148 2^p V(r_1,...,r_N) = -34.31723226500159 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 -7.78204907e+00 -4.43490568e+00 2.38992592e+00 | -7.78204907e+00 -4.43490568e+00 2.38992592e+00 1 1.23704284e+01 -5.84928534e+00 -1.46550678e+01 | 1.23704284e+01 -5.84928534e+00 -1.46550678e+01 2 5.83889683e+00 8.71719473e+00 8.97911270e+00 | 5.83889683e+00 8.71719473e+00 8.97911270e+00 3 -1.04272762e+01 1.56699629e+00 3.28602914e+00 | -1.04272762e+01 1.56699629e+00 3.28602914e+00 4 -7.78204907e+00 -4.43490568e+00 2.38992592e+00 | -7.78204907e+00 -4.43490568e+00 2.38992592e+00 5 1.23704284e+01 -5.84928534e+00 -1.46550678e+01 | 1.23704284e+01 -5.84928534e+00 -1.46550678e+01 6 5.83889683e+00 8.71719473e+00 8.97911270e+00 | 5.83889683e+00 8.71719473e+00 8.97911270e+00 7 -1.04272762e+01 1.56699629e+00 3.28602914e+00 | -1.04272762e+01 1.56699629e+00 3.28602914e+00 8 -7.78204907e+00 -4.43490568e+00 2.38992592e+00 | -7.78204907e+00 -4.43490568e+00 2.38992592e+00 9 1.23704284e+01 -5.84928534e+00 -1.46550678e+01 | 1.23704284e+01 -5.84928534e+00 -1.46550678e+01 10 5.83889683e+00 8.71719473e+00 8.97911270e+00 | 5.83889683e+00 8.71719473e+00 8.97911270e+00 11 -1.04272762e+01 1.56699629e+00 3.28602914e+00 | -1.04272762e+01 1.56699629e+00 3.28602914e+00 12 -7.78204907e+00 -4.43490568e+00 2.38992592e+00 | -7.78204907e+00 -4.43490568e+00 2.38992592e+00 13 1.23704284e+01 -5.84928534e+00 -1.46550678e+01 | 1.23704284e+01 -5.84928534e+00 -1.46550678e+01 14 5.83889683e+00 8.71719473e+00 8.97911270e+00 | 5.83889683e+00 8.71719473e+00 8.97911270e+00 15 -1.04272762e+01 1.56699629e+00 3.28602914e+00 | -1.04272762e+01 1.56699629e+00 3.28602914e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTF (Configuration in file "config-B-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)) = -29.75505391441345 2^p V(r_1,...,r_N) = -29.755053914413455 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 -5.82211752e+00 -4.01474815e+00 -2.67869659e+00 | -5.82211752e+00 -4.01474815e+00 -2.67869659e+00 1 6.09798639e+00 3.47465506e+00 -9.04965449e+00 | 6.09798639e+00 3.47465506e+00 -9.04965449e+00 2 2.72689420e+00 -1.02154988e+01 5.99444918e+00 | 2.72689420e+00 -1.02154988e+01 5.99444918e+00 3 -3.00276306e+00 1.07555919e+01 5.73390190e+00 | -3.00276306e+00 1.07555919e+01 5.73390190e+00 4 -5.82211752e+00 -4.01474815e+00 -2.67869659e+00 | -5.82211752e+00 -4.01474815e+00 -2.67869659e+00 5 6.09798639e+00 3.47465506e+00 -9.04965449e+00 | 6.09798639e+00 3.47465506e+00 -9.04965449e+00 6 2.72689420e+00 -1.02154988e+01 5.99444918e+00 | 2.72689420e+00 -1.02154988e+01 5.99444918e+00 7 -3.00276306e+00 1.07555919e+01 5.73390190e+00 | -3.00276306e+00 1.07555919e+01 5.73390190e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FFT (Configuration in file "config-B-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)) = -25.739338129747672 2^p V(r_1,...,r_N) = -25.73933812974788 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 8.37031779e+00 7.39519717e+00 2.60246304e+00 | 8.37031779e+00 7.39519717e+00 2.60246304e+00 1 -6.82291855e+00 -4.96230520e+00 -6.51104715e+00 | -6.82291855e+00 -4.96230520e+00 -6.51104715e+00 2 -8.68234233e+00 6.33314102e+00 2.72101603e+00 | -8.68234233e+00 6.33314102e+00 2.72101603e+00 3 7.13494309e+00 -8.76603299e+00 1.18756808e+00 | 7.13494309e+00 -8.76603299e+00 1.18756808e+00 4 8.37031779e+00 7.39519717e+00 2.60246304e+00 | 8.37031779e+00 7.39519717e+00 2.60246304e+00 5 -6.82291855e+00 -4.96230520e+00 -6.51104715e+00 | -6.82291855e+00 -4.96230520e+00 -6.51104715e+00 6 -8.68234233e+00 6.33314102e+00 2.72101603e+00 | -8.68234233e+00 6.33314102e+00 2.72101603e+00 7 7.13494309e+00 -8.76603299e+00 1.18756808e+00 | 7.13494309e+00 -8.76603299e+00 1.18756808e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.6415363723072973 2^p V(r_1,...,r_N) = -3.641536372307007 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 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 1 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 2 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 3 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 4 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 5 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 6 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 7 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 8 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 9 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 10 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 11 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 12 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 13 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 14 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 15 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 16 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 17 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 18 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 19 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 20 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 21 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 22 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 23 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 24 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 25 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 26 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 27 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 28 3.08047901e-01 1.07714617e+00 3.07265509e-01 | 3.08047901e-01 1.07714617e+00 3.07265509e-01 29 4.55667306e-01 -5.16666384e-01 5.34989464e-01 | 4.55667306e-01 -5.16666384e-01 5.34989464e-01 30 7.25359897e-01 -8.26302655e-01 6.18464735e-02 | 7.25359897e-01 -8.26302655e-01 6.18464735e-02 31 -1.48907510e+00 2.65822866e-01 -9.04101447e-01 | -1.48907510e+00 2.65822866e-01 -9.04101447e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.488250683663779 2^p V(r_1,...,r_N) = -6.488250683663808 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 7.95691542e-01 -2.41226935e+00 2.44151323e+00 | 7.95691542e-01 -2.41226935e+00 2.44151323e+00 1 -7.39937204e-01 6.62692177e-01 3.50035451e-01 | -7.39937204e-01 6.62692177e-01 3.50035451e-01 2 -1.19487332e+00 -9.51012831e-01 -5.85742787e-01 | -1.19487332e+00 -9.51012831e-01 -5.85742787e-01 3 1.13911898e+00 2.70059000e+00 -2.20580589e+00 | 1.13911898e+00 2.70059000e+00 -2.20580589e+00 4 7.95691542e-01 -2.41226935e+00 2.44151323e+00 | 7.95691542e-01 -2.41226935e+00 2.44151323e+00 5 -7.39937204e-01 6.62692177e-01 3.50035451e-01 | -7.39937204e-01 6.62692177e-01 3.50035451e-01 6 -1.19487332e+00 -9.51012831e-01 -5.85742787e-01 | -1.19487332e+00 -9.51012831e-01 -5.85742787e-01 7 1.13911898e+00 2.70059000e+00 -2.20580589e+00 | 1.13911898e+00 2.70059000e+00 -2.20580589e+00 8 7.95691542e-01 -2.41226935e+00 2.44151323e+00 | 7.95691542e-01 -2.41226935e+00 2.44151323e+00 9 -7.39937204e-01 6.62692177e-01 3.50035451e-01 | -7.39937204e-01 6.62692177e-01 3.50035451e-01 10 -1.19487332e+00 -9.51012831e-01 -5.85742787e-01 | -1.19487332e+00 -9.51012831e-01 -5.85742787e-01 11 1.13911898e+00 2.70059000e+00 -2.20580589e+00 | 1.13911898e+00 2.70059000e+00 -2.20580589e+00 12 7.95691542e-01 -2.41226935e+00 2.44151323e+00 | 7.95691542e-01 -2.41226935e+00 2.44151323e+00 13 -7.39937204e-01 6.62692177e-01 3.50035451e-01 | -7.39937204e-01 6.62692177e-01 3.50035451e-01 14 -1.19487332e+00 -9.51012831e-01 -5.85742787e-01 | -1.19487332e+00 -9.51012831e-01 -5.85742787e-01 15 1.13911898e+00 2.70059000e+00 -2.20580589e+00 | 1.13911898e+00 2.70059000e+00 -2.20580589e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.531633057079305 2^p V(r_1,...,r_N) = -4.531633057079313 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 4.43293733e-01 6.45035561e-01 2.91639793e-01 | 4.43293733e-01 6.45035561e-01 2.91639793e-01 1 3.65276601e-01 -2.53811140e+00 2.68177108e+00 | 3.65276601e-01 -2.53811140e+00 2.68177108e+00 2 3.64354302e-01 2.68118810e+00 -2.19535254e+00 | 3.64354302e-01 2.68118810e+00 -2.19535254e+00 3 -1.17292464e+00 -7.88112260e-01 -7.78058326e-01 | -1.17292464e+00 -7.88112260e-01 -7.78058326e-01 4 4.43293733e-01 6.45035561e-01 2.91639793e-01 | 4.43293733e-01 6.45035561e-01 2.91639793e-01 5 3.65276601e-01 -2.53811140e+00 2.68177108e+00 | 3.65276601e-01 -2.53811140e+00 2.68177108e+00 6 3.64354302e-01 2.68118810e+00 -2.19535254e+00 | 3.64354302e-01 2.68118810e+00 -2.19535254e+00 7 -1.17292464e+00 -7.88112260e-01 -7.78058326e-01 | -1.17292464e+00 -7.88112260e-01 -7.78058326e-01 8 4.43293733e-01 6.45035561e-01 2.91639793e-01 | 4.43293733e-01 6.45035561e-01 2.91639793e-01 9 3.65276601e-01 -2.53811140e+00 2.68177108e+00 | 3.65276601e-01 -2.53811140e+00 2.68177108e+00 10 3.64354302e-01 2.68118810e+00 -2.19535254e+00 | 3.64354302e-01 2.68118810e+00 -2.19535254e+00 11 -1.17292464e+00 -7.88112260e-01 -7.78058326e-01 | -1.17292464e+00 -7.88112260e-01 -7.78058326e-01 12 4.43293733e-01 6.45035561e-01 2.91639793e-01 | 4.43293733e-01 6.45035561e-01 2.91639793e-01 13 3.65276601e-01 -2.53811140e+00 2.68177108e+00 | 3.65276601e-01 -2.53811140e+00 2.68177108e+00 14 3.64354302e-01 2.68118810e+00 -2.19535254e+00 | 3.64354302e-01 2.68118810e+00 -2.19535254e+00 15 -1.17292464e+00 -7.88112260e-01 -7.78058326e-01 | -1.17292464e+00 -7.88112260e-01 -7.78058326e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.3707330870778045 2^p V(r_1,...,r_N) = -1.3707330870778032 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 7.34184181e-01 3.91412137e-01 8.86476841e-01 | 7.34184181e-01 3.91412137e-01 8.86476841e-01 1 1.17677060e-02 -1.04907447e+00 8.34134700e-01 | 1.17677060e-02 -1.04907447e+00 8.34134700e-01 2 4.22562244e-01 2.00089611e+00 -1.25855498e+00 | 4.22562244e-01 2.00089611e+00 -1.25855498e+00 3 -1.16851413e+00 -1.34323377e+00 -4.62056557e-01 | -1.16851413e+00 -1.34323377e+00 -4.62056557e-01 4 7.34184181e-01 3.91412137e-01 8.86476841e-01 | 7.34184181e-01 3.91412137e-01 8.86476841e-01 5 1.17677060e-02 -1.04907447e+00 8.34134700e-01 | 1.17677060e-02 -1.04907447e+00 8.34134700e-01 6 4.22562244e-01 2.00089611e+00 -1.25855498e+00 | 4.22562244e-01 2.00089611e+00 -1.25855498e+00 7 -1.16851413e+00 -1.34323377e+00 -4.62056557e-01 | -1.16851413e+00 -1.34323377e+00 -4.62056557e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.823833417211032 2^p V(r_1,...,r_N) = -7.823833417211064 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 2.31868966e+00 9.35471452e-01 -2.27063021e+00 | 2.31868966e+00 9.35471452e-01 -2.27063021e+00 1 -1.34868425e+00 1.32634621e-01 1.74093602e+00 | -1.34868425e+00 1.32634621e-01 1.74093602e+00 2 -2.28664022e+00 -3.61948568e-01 2.32210486e+00 | -2.28664022e+00 -3.61948568e-01 2.32210486e+00 3 1.31663481e+00 -7.06157505e-01 -1.79241067e+00 | 1.31663481e+00 -7.06157505e-01 -1.79241067e+00 4 2.31868966e+00 9.35471452e-01 -2.27063021e+00 | 2.31868966e+00 9.35471452e-01 -2.27063021e+00 5 -1.34868425e+00 1.32634621e-01 1.74093602e+00 | -1.34868425e+00 1.32634621e-01 1.74093602e+00 6 -2.28664022e+00 -3.61948568e-01 2.32210486e+00 | -2.28664022e+00 -3.61948568e-01 2.32210486e+00 7 1.31663481e+00 -7.06157505e-01 -1.79241067e+00 | 1.31663481e+00 -7.06157505e-01 -1.79241067e+00 8 2.31868966e+00 9.35471452e-01 -2.27063021e+00 | 2.31868966e+00 9.35471452e-01 -2.27063021e+00 9 -1.34868425e+00 1.32634621e-01 1.74093602e+00 | -1.34868425e+00 1.32634621e-01 1.74093602e+00 10 -2.28664022e+00 -3.61948568e-01 2.32210486e+00 | -2.28664022e+00 -3.61948568e-01 2.32210486e+00 11 1.31663481e+00 -7.06157505e-01 -1.79241067e+00 | 1.31663481e+00 -7.06157505e-01 -1.79241067e+00 12 2.31868966e+00 9.35471452e-01 -2.27063021e+00 | 2.31868966e+00 9.35471452e-01 -2.27063021e+00 13 -1.34868425e+00 1.32634621e-01 1.74093602e+00 | -1.34868425e+00 1.32634621e-01 1.74093602e+00 14 -2.28664022e+00 -3.61948568e-01 2.32210486e+00 | -2.28664022e+00 -3.61948568e-01 2.32210486e+00 15 1.31663481e+00 -7.06157505e-01 -1.79241067e+00 | 1.31663481e+00 -7.06157505e-01 -1.79241067e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.0269163199901614 2^p V(r_1,...,r_N) = -2.026916319990166 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 2.53337174e+00 -3.45951134e-01 1.73965843e+00 | 2.53337174e+00 -3.45951134e-01 1.73965843e+00 1 -3.36293388e-01 1.42212467e+00 1.28797083e+00 | -3.36293388e-01 1.42212467e+00 1.28797083e+00 2 -2.59354660e+00 -1.42760883e+00 -2.62638227e+00 | -2.59354660e+00 -1.42760883e+00 -2.62638227e+00 3 3.96468243e-01 3.51435293e-01 -4.01246999e-01 | 3.96468243e-01 3.51435293e-01 -4.01246999e-01 4 2.53337174e+00 -3.45951134e-01 1.73965843e+00 | 2.53337174e+00 -3.45951134e-01 1.73965843e+00 5 -3.36293388e-01 1.42212467e+00 1.28797083e+00 | -3.36293388e-01 1.42212467e+00 1.28797083e+00 6 -2.59354660e+00 -1.42760883e+00 -2.62638227e+00 | -2.59354660e+00 -1.42760883e+00 -2.62638227e+00 7 3.96468243e-01 3.51435293e-01 -4.01246999e-01 | 3.96468243e-01 3.51435293e-01 -4.01246999e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.6578270371245438 2^p V(r_1,...,r_N) = -1.6578270371245405 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 1.67968564e+00 2.42716399e+00 -5.84794216e-01 | 1.67968564e+00 2.42716399e+00 -5.84794216e-01 1 -1.79460014e+00 -1.76768638e+00 4.10138777e-01 | -1.79460014e+00 -1.76768638e+00 4.10138777e-01 2 -2.60587908e-01 3.90730078e-01 -4.83740499e-01 | -2.60587908e-01 3.90730078e-01 -4.83740499e-01 3 3.75502412e-01 -1.05020769e+00 6.58395938e-01 | 3.75502412e-01 -1.05020769e+00 6.58395938e-01 4 1.67968564e+00 2.42716399e+00 -5.84794216e-01 | 1.67968564e+00 2.42716399e+00 -5.84794216e-01 5 -1.79460014e+00 -1.76768638e+00 4.10138777e-01 | -1.79460014e+00 -1.76768638e+00 4.10138777e-01 6 -2.60587908e-01 3.90730078e-01 -4.83740499e-01 | -2.60587908e-01 3.90730078e-01 -4.83740499e-01 7 3.75502412e-01 -1.05020769e+00 6.58395938e-01 | 3.75502412e-01 -1.05020769e+00 6.58395938e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 37.19989296096833 2^p V(r_1,...,r_N) = 37.19989296096791 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 -1.80573835e+00 1.36685863e+00 -1.54436339e+00 | -1.80573835e+00 1.36685863e+00 -1.54436339e+00 1 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 | 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 2 -6.21580581e-01 1.38106745e+00 2.68854454e+00 | -6.21580581e-01 1.38106745e+00 2.68854454e+00 3 -1.00573166e+00 -1.71568239e+00 9.29096350e-01 | -1.00573166e+00 -1.71568239e+00 9.29096350e-01 4 -1.80573835e+00 1.36685863e+00 -1.54436339e+00 | -1.80573835e+00 1.36685863e+00 -1.54436339e+00 5 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 | 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 6 -6.21580581e-01 1.38106745e+00 2.68854454e+00 | -6.21580581e-01 1.38106745e+00 2.68854454e+00 7 -1.00573166e+00 -1.71568239e+00 9.29096350e-01 | -1.00573166e+00 -1.71568239e+00 9.29096350e-01 8 -1.80573835e+00 1.36685863e+00 -1.54436339e+00 | -1.80573835e+00 1.36685863e+00 -1.54436339e+00 9 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 | 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 10 -6.21580581e-01 1.38106745e+00 2.68854454e+00 | -6.21580581e-01 1.38106745e+00 2.68854454e+00 11 -1.00573166e+00 -1.71568239e+00 9.29096350e-01 | -1.00573166e+00 -1.71568239e+00 9.29096350e-01 12 -1.80573835e+00 1.36685863e+00 -1.54436339e+00 | -1.80573835e+00 1.36685863e+00 -1.54436339e+00 13 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 | 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 14 -6.21580581e-01 1.38106745e+00 2.68854454e+00 | -6.21580581e-01 1.38106745e+00 2.68854454e+00 15 -1.00573166e+00 -1.71568239e+00 9.29096350e-01 | -1.00573166e+00 -1.71568239e+00 9.29096350e-01 16 -1.80573835e+00 1.36685863e+00 -1.54436339e+00 | -1.80573835e+00 1.36685863e+00 -1.54436339e+00 17 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 | 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 18 -6.21580581e-01 1.38106745e+00 2.68854454e+00 | -6.21580581e-01 1.38106745e+00 2.68854454e+00 19 -1.00573166e+00 -1.71568239e+00 9.29096350e-01 | -1.00573166e+00 -1.71568239e+00 9.29096350e-01 20 -1.80573835e+00 1.36685863e+00 -1.54436339e+00 | -1.80573835e+00 1.36685863e+00 -1.54436339e+00 21 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 | 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 22 -6.21580581e-01 1.38106745e+00 2.68854454e+00 | -6.21580581e-01 1.38106745e+00 2.68854454e+00 23 -1.00573166e+00 -1.71568239e+00 9.29096350e-01 | -1.00573166e+00 -1.71568239e+00 9.29096350e-01 24 -1.80573835e+00 1.36685863e+00 -1.54436339e+00 | -1.80573835e+00 1.36685863e+00 -1.54436339e+00 25 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 | 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 26 -6.21580581e-01 1.38106745e+00 2.68854454e+00 | -6.21580581e-01 1.38106745e+00 2.68854454e+00 27 -1.00573166e+00 -1.71568239e+00 9.29096350e-01 | -1.00573166e+00 -1.71568239e+00 9.29096350e-01 28 -1.80573835e+00 1.36685863e+00 -1.54436339e+00 | -1.80573835e+00 1.36685863e+00 -1.54436339e+00 29 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 | 3.43305059e+00 -1.03224369e+00 -2.07327749e+00 30 -6.21580581e-01 1.38106745e+00 2.68854454e+00 | -6.21580581e-01 1.38106745e+00 2.68854454e+00 31 -1.00573166e+00 -1.71568239e+00 9.29096350e-01 | -1.00573166e+00 -1.71568239e+00 9.29096350e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = 37.20132960540577 2^p V(r_1,...,r_N) = 37.2013296054057 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 1.71890878e+01 -1.85302952e+01 6.15936220e-01 | 1.71890878e+01 -1.85302952e+01 6.15936220e-01 1 -1.93462165e+01 1.89502914e+01 5.20683256e+00 | -1.93462165e+01 1.89502914e+01 5.20683256e+00 2 4.15734334e+00 4.86273189e+00 -2.62223911e+00 | 4.15734334e+00 4.86273189e+00 -2.62223911e+00 3 -2.00021470e+00 -5.28272811e+00 -3.20052968e+00 | -2.00021470e+00 -5.28272811e+00 -3.20052968e+00 4 1.71890878e+01 -1.85302952e+01 6.15936220e-01 | 1.71890878e+01 -1.85302952e+01 6.15936220e-01 5 -1.93462165e+01 1.89502914e+01 5.20683256e+00 | -1.93462165e+01 1.89502914e+01 5.20683256e+00 6 4.15734334e+00 4.86273189e+00 -2.62223911e+00 | 4.15734334e+00 4.86273189e+00 -2.62223911e+00 7 -2.00021470e+00 -5.28272811e+00 -3.20052968e+00 | -2.00021470e+00 -5.28272811e+00 -3.20052968e+00 8 1.71890878e+01 -1.85302952e+01 6.15936220e-01 | 1.71890878e+01 -1.85302952e+01 6.15936220e-01 9 -1.93462165e+01 1.89502914e+01 5.20683256e+00 | -1.93462165e+01 1.89502914e+01 5.20683256e+00 10 4.15734334e+00 4.86273189e+00 -2.62223911e+00 | 4.15734334e+00 4.86273189e+00 -2.62223911e+00 11 -2.00021470e+00 -5.28272811e+00 -3.20052968e+00 | -2.00021470e+00 -5.28272811e+00 -3.20052968e+00 12 1.71890878e+01 -1.85302952e+01 6.15936220e-01 | 1.71890878e+01 -1.85302952e+01 6.15936220e-01 13 -1.93462165e+01 1.89502914e+01 5.20683256e+00 | -1.93462165e+01 1.89502914e+01 5.20683256e+00 14 4.15734334e+00 4.86273189e+00 -2.62223911e+00 | 4.15734334e+00 4.86273189e+00 -2.62223911e+00 15 -2.00021470e+00 -5.28272811e+00 -3.20052968e+00 | -2.00021470e+00 -5.28272811e+00 -3.20052968e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = 47.93204732618701 2^p V(r_1,...,r_N) = 47.932047326186876 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 -7.83419758e+00 -3.08633462e+00 -1.05984989e+00 | -7.83419758e+00 -3.08633462e+00 -1.05984989e+00 1 2.28338129e+00 -2.71215701e+00 -9.86970198e+00 | 2.28338129e+00 -2.71215701e+00 -9.86970198e+00 2 4.18543206e+00 1.97269771e+00 7.81864334e+00 | 4.18543206e+00 1.97269771e+00 7.81864334e+00 3 1.36538423e+00 3.82579392e+00 3.11090853e+00 | 1.36538423e+00 3.82579392e+00 3.11090853e+00 4 -7.83419758e+00 -3.08633462e+00 -1.05984989e+00 | -7.83419758e+00 -3.08633462e+00 -1.05984989e+00 5 2.28338129e+00 -2.71215701e+00 -9.86970198e+00 | 2.28338129e+00 -2.71215701e+00 -9.86970198e+00 6 4.18543206e+00 1.97269771e+00 7.81864334e+00 | 4.18543206e+00 1.97269771e+00 7.81864334e+00 7 1.36538423e+00 3.82579392e+00 3.11090853e+00 | 1.36538423e+00 3.82579392e+00 3.11090853e+00 8 -7.83419758e+00 -3.08633462e+00 -1.05984989e+00 | -7.83419758e+00 -3.08633462e+00 -1.05984989e+00 9 2.28338129e+00 -2.71215701e+00 -9.86970198e+00 | 2.28338129e+00 -2.71215701e+00 -9.86970198e+00 10 4.18543206e+00 1.97269771e+00 7.81864334e+00 | 4.18543206e+00 1.97269771e+00 7.81864334e+00 11 1.36538423e+00 3.82579392e+00 3.11090853e+00 | 1.36538423e+00 3.82579392e+00 3.11090853e+00 12 -7.83419758e+00 -3.08633462e+00 -1.05984989e+00 | -7.83419758e+00 -3.08633462e+00 -1.05984989e+00 13 2.28338129e+00 -2.71215701e+00 -9.86970198e+00 | 2.28338129e+00 -2.71215701e+00 -9.86970198e+00 14 4.18543206e+00 1.97269771e+00 7.81864334e+00 | 4.18543206e+00 1.97269771e+00 7.81864334e+00 15 1.36538423e+00 3.82579392e+00 3.11090853e+00 | 1.36538423e+00 3.82579392e+00 3.11090853e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = 14.296872400424967 2^p V(r_1,...,r_N) = 14.296872400424983 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 3.97231343e+00 -6.74067967e+00 -1.05276543e+01 | 3.97231343e+00 -6.74067967e+00 -1.05276543e+01 1 -8.61451715e+00 6.42940682e+00 -8.12341577e+00 | -8.61451715e+00 6.42940682e+00 -8.12341577e+00 2 3.03692882e+00 -8.51057193e+00 1.22183057e+01 | 3.03692882e+00 -8.51057193e+00 1.22183057e+01 3 1.60527489e+00 8.82184478e+00 6.43276437e+00 | 1.60527489e+00 8.82184478e+00 6.43276437e+00 4 3.97231343e+00 -6.74067967e+00 -1.05276543e+01 | 3.97231343e+00 -6.74067967e+00 -1.05276543e+01 5 -8.61451715e+00 6.42940682e+00 -8.12341577e+00 | -8.61451715e+00 6.42940682e+00 -8.12341577e+00 6 3.03692882e+00 -8.51057193e+00 1.22183057e+01 | 3.03692882e+00 -8.51057193e+00 1.22183057e+01 7 1.60527489e+00 8.82184478e+00 6.43276437e+00 | 1.60527489e+00 8.82184478e+00 6.43276437e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = 46.367261066802925 2^p V(r_1,...,r_N) = 46.367261066876935 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 7.48590149e+00 -7.57310998e-01 2.86151211e+00 | 7.48590149e+00 -7.57310998e-01 2.86151211e+00 1 -2.17805701e+00 7.43180579e+00 -4.26147938e+00 | -2.17805701e+00 7.43180579e+00 -4.26147938e+00 2 -9.22755271e+00 -4.97538500e+00 -7.07400136e+00 | -9.22755271e+00 -4.97538500e+00 -7.07400136e+00 3 3.91970823e+00 -1.69910980e+00 8.47396863e+00 | 3.91970823e+00 -1.69910980e+00 8.47396863e+00 4 7.48590149e+00 -7.57310998e-01 2.86151211e+00 | 7.48590149e+00 -7.57310998e-01 2.86151211e+00 5 -2.17805701e+00 7.43180579e+00 -4.26147938e+00 | -2.17805701e+00 7.43180579e+00 -4.26147938e+00 6 -9.22755271e+00 -4.97538500e+00 -7.07400136e+00 | -9.22755271e+00 -4.97538500e+00 -7.07400136e+00 7 3.91970823e+00 -1.69910980e+00 8.47396863e+00 | 3.91970823e+00 -1.69910980e+00 8.47396863e+00 8 7.48590149e+00 -7.57310998e-01 2.86151211e+00 | 7.48590149e+00 -7.57310998e-01 2.86151211e+00 9 -2.17805701e+00 7.43180579e+00 -4.26147938e+00 | -2.17805701e+00 7.43180579e+00 -4.26147938e+00 10 -9.22755271e+00 -4.97538500e+00 -7.07400136e+00 | -9.22755271e+00 -4.97538500e+00 -7.07400136e+00 11 3.91970823e+00 -1.69910980e+00 8.47396863e+00 | 3.91970823e+00 -1.69910980e+00 8.47396863e+00 12 7.48590149e+00 -7.57310998e-01 2.86151211e+00 | 7.48590149e+00 -7.57310998e-01 2.86151211e+00 13 -2.17805701e+00 7.43180579e+00 -4.26147938e+00 | -2.17805701e+00 7.43180579e+00 -4.26147938e+00 14 -9.22755271e+00 -4.97538500e+00 -7.07400136e+00 | -9.22755271e+00 -4.97538500e+00 -7.07400136e+00 15 3.91970823e+00 -1.69910980e+00 8.47396863e+00 | 3.91970823e+00 -1.69910980e+00 8.47396863e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = 19.21438429262808 2^p V(r_1,...,r_N) = 19.214384292628093 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 -3.16553436e+00 1.48420053e+00 -1.60738430e+00 | -3.16553436e+00 1.48420053e+00 -1.60738430e+00 1 3.97531198e+00 9.44724673e+00 3.31742102e+00 | 3.97531198e+00 9.44724673e+00 3.31742102e+00 2 5.81673835e+00 1.21796912e+00 -4.54041511e+00 | 5.81673835e+00 1.21796912e+00 -4.54041511e+00 3 -6.62651596e+00 -1.21494164e+01 2.83037839e+00 | -6.62651596e+00 -1.21494164e+01 2.83037839e+00 4 -3.16553436e+00 1.48420053e+00 -1.60738430e+00 | -3.16553436e+00 1.48420053e+00 -1.60738430e+00 5 3.97531198e+00 9.44724673e+00 3.31742102e+00 | 3.97531198e+00 9.44724673e+00 3.31742102e+00 6 5.81673835e+00 1.21796912e+00 -4.54041511e+00 | 5.81673835e+00 1.21796912e+00 -4.54041511e+00 7 -6.62651596e+00 -1.21494164e+01 2.83037839e+00 | -6.62651596e+00 -1.21494164e+01 2.83037839e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = 10.185128601716617 2^p V(r_1,...,r_N) = 10.185128601716606 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 -1.00639477e+01 -3.71195970e+00 2.10536503e+00 | -1.00639477e+01 -3.71195970e+00 2.10536503e+00 1 7.03389361e+00 5.27215926e+00 4.74156525e+00 | 7.03389361e+00 5.27215926e+00 4.74156525e+00 2 1.19473086e+01 -7.84994533e+00 -1.04453329e+00 | 1.19473086e+01 -7.84994533e+00 -1.04453329e+00 3 -8.91725450e+00 6.28974577e+00 -5.80239699e+00 | -8.91725450e+00 6.28974577e+00 -5.80239699e+00 4 -1.00639477e+01 -3.71195970e+00 2.10536503e+00 | -1.00639477e+01 -3.71195970e+00 2.10536503e+00 5 7.03389361e+00 5.27215926e+00 4.74156525e+00 | 7.03389361e+00 5.27215926e+00 4.74156525e+00 6 1.19473086e+01 -7.84994533e+00 -1.04453329e+00 | 1.19473086e+01 -7.84994533e+00 -1.04453329e+00 7 -8.91725450e+00 6.28974577e+00 -5.80239699e+00 | -8.91725450e+00 6.28974577e+00 -5.80239699e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 110.00511223103294 2^p V(r_1,...,r_N) = 110.00511223148796 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 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 | 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 1 3.18010206e+00 7.89911253e-02 -1.82590432e+00 | 3.18010206e+00 7.89911253e-02 -1.82590432e+00 2 -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 | -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 3 -2.54888703e-01 2.07307466e+00 6.87643347e+00 | -2.54888703e-01 2.07307466e+00 6.87643347e+00 4 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 | 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 5 3.18010206e+00 7.89911253e-02 -1.82590432e+00 | 3.18010206e+00 7.89911253e-02 -1.82590432e+00 6 -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 | -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 7 -2.54888703e-01 2.07307466e+00 6.87643347e+00 | -2.54888703e-01 2.07307466e+00 6.87643347e+00 8 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 | 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 9 3.18010206e+00 7.89911253e-02 -1.82590432e+00 | 3.18010206e+00 7.89911253e-02 -1.82590432e+00 10 -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 | -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 11 -2.54888703e-01 2.07307466e+00 6.87643347e+00 | -2.54888703e-01 2.07307466e+00 6.87643347e+00 12 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 | 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 13 3.18010206e+00 7.89911253e-02 -1.82590432e+00 | 3.18010206e+00 7.89911253e-02 -1.82590432e+00 14 -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 | -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 15 -2.54888703e-01 2.07307466e+00 6.87643347e+00 | -2.54888703e-01 2.07307466e+00 6.87643347e+00 16 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 | 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 17 3.18010206e+00 7.89911253e-02 -1.82590432e+00 | 3.18010206e+00 7.89911253e-02 -1.82590432e+00 18 -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 | -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 19 -2.54888703e-01 2.07307466e+00 6.87643347e+00 | -2.54888703e-01 2.07307466e+00 6.87643347e+00 20 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 | 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 21 3.18010206e+00 7.89911253e-02 -1.82590432e+00 | 3.18010206e+00 7.89911253e-02 -1.82590432e+00 22 -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 | -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 23 -2.54888703e-01 2.07307466e+00 6.87643347e+00 | -2.54888703e-01 2.07307466e+00 6.87643347e+00 24 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 | 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 25 3.18010206e+00 7.89911253e-02 -1.82590432e+00 | 3.18010206e+00 7.89911253e-02 -1.82590432e+00 26 -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 | -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 27 -2.54888703e-01 2.07307466e+00 6.87643347e+00 | -2.54888703e-01 2.07307466e+00 6.87643347e+00 28 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 | 5.42872498e-01 -1.41650675e+00 -2.66953630e+00 29 3.18010206e+00 7.89911253e-02 -1.82590432e+00 | 3.18010206e+00 7.89911253e-02 -1.82590432e+00 30 -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 | -3.46808586e+00 -7.35559034e-01 -2.38099285e+00 31 -2.54888703e-01 2.07307466e+00 6.87643347e+00 | -2.54888703e-01 2.07307466e+00 6.87643347e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 42.978459537536196 2^p V(r_1,...,r_N) = 42.97845953753628 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 -3.03152614e+00 -3.08124803e+00 -4.92725344e+00 | -3.03152614e+00 -3.08124803e+00 -4.92725344e+00 1 6.14752190e+00 -4.13487037e+00 -4.79245629e+00 | 6.14752190e+00 -4.13487037e+00 -4.79245629e+00 2 1.12267469e+00 2.38306344e+00 3.74419042e-01 | 1.12267469e+00 2.38306344e+00 3.74419042e-01 3 -4.23867046e+00 4.83305496e+00 9.34529069e+00 | -4.23867046e+00 4.83305496e+00 9.34529069e+00 4 -3.03152614e+00 -3.08124803e+00 -4.92725344e+00 | -3.03152614e+00 -3.08124803e+00 -4.92725344e+00 5 6.14752190e+00 -4.13487037e+00 -4.79245629e+00 | 6.14752190e+00 -4.13487037e+00 -4.79245629e+00 6 1.12267469e+00 2.38306344e+00 3.74419042e-01 | 1.12267469e+00 2.38306344e+00 3.74419042e-01 7 -4.23867046e+00 4.83305496e+00 9.34529069e+00 | -4.23867046e+00 4.83305496e+00 9.34529069e+00 8 -3.03152614e+00 -3.08124803e+00 -4.92725344e+00 | -3.03152614e+00 -3.08124803e+00 -4.92725344e+00 9 6.14752190e+00 -4.13487037e+00 -4.79245629e+00 | 6.14752190e+00 -4.13487037e+00 -4.79245629e+00 10 1.12267469e+00 2.38306344e+00 3.74419042e-01 | 1.12267469e+00 2.38306344e+00 3.74419042e-01 11 -4.23867046e+00 4.83305496e+00 9.34529069e+00 | -4.23867046e+00 4.83305496e+00 9.34529069e+00 12 -3.03152614e+00 -3.08124803e+00 -4.92725344e+00 | -3.03152614e+00 -3.08124803e+00 -4.92725344e+00 13 6.14752190e+00 -4.13487037e+00 -4.79245629e+00 | 6.14752190e+00 -4.13487037e+00 -4.79245629e+00 14 1.12267469e+00 2.38306344e+00 3.74419042e-01 | 1.12267469e+00 2.38306344e+00 3.74419042e-01 15 -4.23867046e+00 4.83305496e+00 9.34529069e+00 | -4.23867046e+00 4.83305496e+00 9.34529069e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 16.10414282455619 2^p V(r_1,...,r_N) = 16.104142824556178 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 -4.42631129e-02 -8.98269262e+00 -1.78980389e+00 | -4.42631129e-02 -8.98269262e+00 -1.78980389e+00 1 1.30803718e+00 7.20935475e+00 -2.41395911e+00 | 1.30803718e+00 7.20935475e+00 -2.41395911e+00 2 1.16853583e+00 -1.00777998e+01 2.62679841e+00 | 1.16853583e+00 -1.00777998e+01 2.62679841e+00 3 -2.43230990e+00 1.18511377e+01 1.57696459e+00 | -2.43230990e+00 1.18511377e+01 1.57696459e+00 4 -4.42631129e-02 -8.98269262e+00 -1.78980389e+00 | -4.42631129e-02 -8.98269262e+00 -1.78980389e+00 5 1.30803718e+00 7.20935475e+00 -2.41395911e+00 | 1.30803718e+00 7.20935475e+00 -2.41395911e+00 6 1.16853583e+00 -1.00777998e+01 2.62679841e+00 | 1.16853583e+00 -1.00777998e+01 2.62679841e+00 7 -2.43230990e+00 1.18511377e+01 1.57696459e+00 | -2.43230990e+00 1.18511377e+01 1.57696459e+00 8 -4.42631129e-02 -8.98269262e+00 -1.78980389e+00 | -4.42631129e-02 -8.98269262e+00 -1.78980389e+00 9 1.30803718e+00 7.20935475e+00 -2.41395911e+00 | 1.30803718e+00 7.20935475e+00 -2.41395911e+00 10 1.16853583e+00 -1.00777998e+01 2.62679841e+00 | 1.16853583e+00 -1.00777998e+01 2.62679841e+00 11 -2.43230990e+00 1.18511377e+01 1.57696459e+00 | -2.43230990e+00 1.18511377e+01 1.57696459e+00 12 -4.42631129e-02 -8.98269262e+00 -1.78980389e+00 | -4.42631129e-02 -8.98269262e+00 -1.78980389e+00 13 1.30803718e+00 7.20935475e+00 -2.41395911e+00 | 1.30803718e+00 7.20935475e+00 -2.41395911e+00 14 1.16853583e+00 -1.00777998e+01 2.62679841e+00 | 1.16853583e+00 -1.00777998e+01 2.62679841e+00 15 -2.43230990e+00 1.18511377e+01 1.57696459e+00 | -2.43230990e+00 1.18511377e+01 1.57696459e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = 5.389825961947351 2^p V(r_1,...,r_N) = 5.389825961947352 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 4.04084372e+00 -6.88949950e+00 -4.22690854e+00 | 4.04084372e+00 -6.88949950e+00 -4.22690854e+00 1 -1.85134342e+00 5.66561850e+00 -2.99028626e+00 | -1.85134342e+00 5.66561850e+00 -2.99028626e+00 2 -4.71833958e+00 -3.71075722e+00 3.24097962e+00 | -4.71833958e+00 -3.71075722e+00 3.24097962e+00 3 2.52883928e+00 4.93463822e+00 3.97621518e+00 | 2.52883928e+00 4.93463822e+00 3.97621518e+00 4 4.04084372e+00 -6.88949950e+00 -4.22690854e+00 | 4.04084372e+00 -6.88949950e+00 -4.22690854e+00 5 -1.85134342e+00 5.66561850e+00 -2.99028626e+00 | -1.85134342e+00 5.66561850e+00 -2.99028626e+00 6 -4.71833958e+00 -3.71075722e+00 3.24097962e+00 | -4.71833958e+00 -3.71075722e+00 3.24097962e+00 7 2.52883928e+00 4.93463822e+00 3.97621518e+00 | 2.52883928e+00 4.93463822e+00 3.97621518e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 29.04907071023538 2^p V(r_1,...,r_N) = 29.049070710235384 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 -1.13284270e+01 -8.02607464e-01 1.33498865e+00 | -1.13284270e+01 -8.02607464e-01 1.33498865e+00 1 1.34703521e+01 3.26463964e+00 4.53622677e+00 | 1.34703521e+01 3.26463964e+00 4.53622677e+00 2 1.02355614e+01 -5.02891511e-03 -3.32128854e+00 | 1.02355614e+01 -5.02891511e-03 -3.32128854e+00 3 -1.23774865e+01 -2.45700326e+00 -2.54992688e+00 | -1.23774865e+01 -2.45700326e+00 -2.54992688e+00 4 -1.13284270e+01 -8.02607464e-01 1.33498865e+00 | -1.13284270e+01 -8.02607464e-01 1.33498865e+00 5 1.34703521e+01 3.26463964e+00 4.53622677e+00 | 1.34703521e+01 3.26463964e+00 4.53622677e+00 6 1.02355614e+01 -5.02891511e-03 -3.32128854e+00 | 1.02355614e+01 -5.02891511e-03 -3.32128854e+00 7 -1.23774865e+01 -2.45700326e+00 -2.54992688e+00 | -1.23774865e+01 -2.45700326e+00 -2.54992688e+00 8 -1.13284270e+01 -8.02607464e-01 1.33498865e+00 | -1.13284270e+01 -8.02607464e-01 1.33498865e+00 9 1.34703521e+01 3.26463964e+00 4.53622677e+00 | 1.34703521e+01 3.26463964e+00 4.53622677e+00 10 1.02355614e+01 -5.02891511e-03 -3.32128854e+00 | 1.02355614e+01 -5.02891511e-03 -3.32128854e+00 11 -1.23774865e+01 -2.45700326e+00 -2.54992688e+00 | -1.23774865e+01 -2.45700326e+00 -2.54992688e+00 12 -1.13284270e+01 -8.02607464e-01 1.33498865e+00 | -1.13284270e+01 -8.02607464e-01 1.33498865e+00 13 1.34703521e+01 3.26463964e+00 4.53622677e+00 | 1.34703521e+01 3.26463964e+00 4.53622677e+00 14 1.02355614e+01 -5.02891511e-03 -3.32128854e+00 | 1.02355614e+01 -5.02891511e-03 -3.32128854e+00 15 -1.23774865e+01 -2.45700326e+00 -2.54992688e+00 | -1.23774865e+01 -2.45700326e+00 -2.54992688e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = 1.4368426494242086 2^p V(r_1,...,r_N) = 1.4368426494241964 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 -2.88153386e+00 -1.64577219e+00 -2.93776477e+00 | -2.88153386e+00 -1.64577219e+00 -2.93776477e+00 1 4.20411416e+00 -1.50553061e+00 -2.57546087e+00 | 4.20411416e+00 -1.50553061e+00 -2.57546087e+00 2 -4.05205840e-01 6.46569364e+00 6.61009394e-01 | -4.05205840e-01 6.46569364e+00 6.61009394e-01 3 -9.17374466e-01 -3.31439084e+00 4.85221625e+00 | -9.17374466e-01 -3.31439084e+00 4.85221625e+00 4 -2.88153386e+00 -1.64577219e+00 -2.93776477e+00 | -2.88153386e+00 -1.64577219e+00 -2.93776477e+00 5 4.20411416e+00 -1.50553061e+00 -2.57546087e+00 | 4.20411416e+00 -1.50553061e+00 -2.57546087e+00 6 -4.05205840e-01 6.46569364e+00 6.61009394e-01 | -4.05205840e-01 6.46569364e+00 6.61009394e-01 7 -9.17374466e-01 -3.31439084e+00 4.85221625e+00 | -9.17374466e-01 -3.31439084e+00 4.85221625e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = 6.205752004361358 2^p V(r_1,...,r_N) = 6.205752004361363 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 -8.19362598e+00 -7.40457084e+00 -2.79464284e+00 | -8.19362598e+00 -7.40457084e+00 -2.79464284e+00 1 4.85710948e+00 1.07238253e+01 2.44707408e+00 | 4.85710948e+00 1.07238253e+01 2.44707408e+00 2 4.50390810e+00 -1.05150984e+01 2.25868380e+00 | 4.50390810e+00 -1.05150984e+01 2.25868380e+00 3 -1.16739159e+00 7.19584396e+00 -1.91111505e+00 | -1.16739159e+00 7.19584396e+00 -1.91111505e+00 4 -8.19362598e+00 -7.40457084e+00 -2.79464284e+00 | -8.19362598e+00 -7.40457084e+00 -2.79464284e+00 5 4.85710948e+00 1.07238253e+01 2.44707408e+00 | 4.85710948e+00 1.07238253e+01 2.44707408e+00 6 4.50390810e+00 -1.05150984e+01 2.25868380e+00 | 4.50390810e+00 -1.05150984e+01 2.25868380e+00 7 -1.16739159e+00 7.19584396e+00 -1.91111505e+00 | -1.16739159e+00 7.19584396e+00 -1.91111505e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B H N O, PBC = TTT (Configuration in file "config-BHNO-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)) = -52.357188617240546 2^p V(r_1,...,r_N) = -51.95665205061888 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 -1.83895169e+00 4.13456933e-01 5.91370556e+00 | -1.88812538e+00 4.34199268e-01 5.89858302e+00 ERR 1 8.91864374e+00 -4.26586127e+00 1.04950122e+00 | 8.93312769e+00 -4.14072035e+00 1.15535622e+00 ERR 2 -1.07448564e-01 -3.21026543e+00 -1.06055297e+00 | -7.07512368e-02 -3.38469051e+00 -1.18267091e+00 ERR 3 -6.97224349e+00 7.06266976e+00 -5.90265380e+00 | -6.97425108e+00 7.09121159e+00 -5.87126833e+00 ERR 4 -1.83895169e+00 4.13456933e-01 5.91370556e+00 | -1.88812538e+00 4.34199268e-01 5.89858302e+00 ERR 5 8.91864374e+00 -4.26586127e+00 1.04950122e+00 | 8.93312769e+00 -4.14072035e+00 1.15535622e+00 ERR 6 -1.07448564e-01 -3.21026543e+00 -1.06055297e+00 | -7.07512368e-02 -3.38469051e+00 -1.18267091e+00 ERR 7 -6.97224349e+00 7.06266976e+00 -5.90265380e+00 | -6.97425108e+00 7.09121159e+00 -5.87126833e+00 ERR 8 -1.83895169e+00 4.13456933e-01 5.91370556e+00 | -1.88812538e+00 4.34199268e-01 5.89858302e+00 ERR 9 8.91864374e+00 -4.26586127e+00 1.04950122e+00 | 8.93312769e+00 -4.14072035e+00 1.15535622e+00 ERR 10 -1.07448564e-01 -3.21026543e+00 -1.06055297e+00 | -7.07512368e-02 -3.38469051e+00 -1.18267091e+00 ERR 11 -6.97224349e+00 7.06266976e+00 -5.90265380e+00 | -6.97425108e+00 7.09121159e+00 -5.87126833e+00 ERR 12 -1.83895169e+00 4.13456933e-01 5.91370556e+00 | -1.88812538e+00 4.34199268e-01 5.89858302e+00 ERR 13 8.91864374e+00 -4.26586127e+00 1.04950122e+00 | 8.93312769e+00 -4.14072035e+00 1.15535622e+00 ERR 14 -1.07448564e-01 -3.21026543e+00 -1.06055297e+00 | -7.07512368e-02 -3.38469051e+00 -1.18267091e+00 ERR 15 -6.97224349e+00 7.06266976e+00 -5.90265380e+00 | -6.97425108e+00 7.09121159e+00 -5.87126833e+00 ERR 16 -1.83895169e+00 4.13456933e-01 5.91370556e+00 | -1.88812538e+00 4.34199268e-01 5.89858302e+00 ERR 17 8.91864374e+00 -4.26586127e+00 1.04950122e+00 | 8.93312769e+00 -4.14072035e+00 1.15535622e+00 ERR 18 -1.07448564e-01 -3.21026543e+00 -1.06055297e+00 | -7.07512368e-02 -3.38469051e+00 -1.18267091e+00 ERR 19 -6.97224349e+00 7.06266976e+00 -5.90265380e+00 | -6.97425108e+00 7.09121159e+00 -5.87126833e+00 ERR 20 -1.83895169e+00 4.13456933e-01 5.91370556e+00 | -1.88812538e+00 4.34199268e-01 5.89858302e+00 ERR 21 8.91864374e+00 -4.26586127e+00 1.04950122e+00 | 8.93312769e+00 -4.14072035e+00 1.15535622e+00 ERR 22 -1.07448564e-01 -3.21026543e+00 -1.06055297e+00 | -7.07512368e-02 -3.38469051e+00 -1.18267091e+00 ERR 23 -6.97224349e+00 7.06266976e+00 -5.90265380e+00 | -6.97425108e+00 7.09121159e+00 -5.87126833e+00 ERR 24 -1.83895169e+00 4.13456933e-01 5.91370556e+00 | -1.88812538e+00 4.34199268e-01 5.89858302e+00 ERR 25 8.91864374e+00 -4.26586127e+00 1.04950122e+00 | 8.93312769e+00 -4.14072035e+00 1.15535622e+00 ERR 26 -1.07448564e-01 -3.21026543e+00 -1.06055297e+00 | -7.07512368e-02 -3.38469051e+00 -1.18267091e+00 ERR 27 -6.97224349e+00 7.06266976e+00 -5.90265380e+00 | -6.97425108e+00 7.09121159e+00 -5.87126833e+00 ERR 28 -1.83895169e+00 4.13456933e-01 5.91370556e+00 | -1.88812538e+00 4.34199268e-01 5.89858302e+00 ERR 29 8.91864374e+00 -4.26586127e+00 1.04950122e+00 | 8.93312769e+00 -4.14072035e+00 1.15535622e+00 ERR 30 -1.07448564e-01 -3.21026543e+00 -1.06055297e+00 | -7.07512368e-02 -3.38469051e+00 -1.18267091e+00 ERR 31 -6.97224349e+00 7.06266976e+00 -5.90265380e+00 | -6.97425108e+00 7.09121159e+00 -5.87126833e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B H N O, PBC = TTF (Configuration in file "config-BHNO-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)) = -22.938508439395726 2^p V(r_1,...,r_N) = -22.906919548775612 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 -1.33277822e+00 -3.61783612e+00 -7.13217894e-02 | -1.33018701e+00 -3.60098918e+00 -1.33411397e-01 ERR 1 4.65985028e-02 1.45349216e+00 5.68604755e+00 | 4.60853142e-02 1.45614499e+00 5.68738213e+00 ERR 2 1.92705252e+00 3.23835356e+00 -2.67315698e+00 | 1.92730972e+00 3.23812129e+00 -2.67377869e+00 ERR 3 -6.40872798e-01 -1.07400959e+00 -2.94156878e+00 | -6.43208028e-01 -1.09327710e+00 -2.88019204e+00 ERR 4 -1.33277822e+00 -3.61783612e+00 -7.13217894e-02 | -1.33018701e+00 -3.60098918e+00 -1.33411397e-01 ERR 5 4.65985028e-02 1.45349216e+00 5.68604755e+00 | 4.60853142e-02 1.45614499e+00 5.68738213e+00 ERR 6 1.92705252e+00 3.23835356e+00 -2.67315698e+00 | 1.92730972e+00 3.23812129e+00 -2.67377869e+00 ERR 7 -6.40872798e-01 -1.07400959e+00 -2.94156878e+00 | -6.43208028e-01 -1.09327710e+00 -2.88019204e+00 ERR 8 -1.33277822e+00 -3.61783612e+00 -7.13217894e-02 | -1.33018701e+00 -3.60098918e+00 -1.33411397e-01 ERR 9 4.65985028e-02 1.45349216e+00 5.68604755e+00 | 4.60853142e-02 1.45614499e+00 5.68738213e+00 ERR 10 1.92705252e+00 3.23835356e+00 -2.67315698e+00 | 1.92730972e+00 3.23812129e+00 -2.67377869e+00 ERR 11 -6.40872798e-01 -1.07400959e+00 -2.94156878e+00 | -6.43208028e-01 -1.09327710e+00 -2.88019204e+00 ERR 12 -1.33277822e+00 -3.61783612e+00 -7.13217894e-02 | -1.33018701e+00 -3.60098918e+00 -1.33411397e-01 ERR 13 4.65985028e-02 1.45349216e+00 5.68604755e+00 | 4.60853142e-02 1.45614499e+00 5.68738213e+00 ERR 14 1.92705252e+00 3.23835356e+00 -2.67315698e+00 | 1.92730972e+00 3.23812129e+00 -2.67377869e+00 ERR 15 -6.40872798e-01 -1.07400959e+00 -2.94156878e+00 | -6.43208028e-01 -1.09327710e+00 -2.88019204e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B H N O, PBC = TFT (Configuration in file "config-BHNO-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)) = -26.795173959746432 2^p V(r_1,...,r_N) = -26.620903344632687 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 1.15158955e-01 6.10232818e+00 -3.27387906e+00 | 2.70002001e-02 6.10546442e+00 -3.18323391e+00 ERR 1 9.34734595e+00 -6.17251379e-01 6.16784271e+00 | 9.34799544e+00 -6.04249492e-01 6.15623838e+00 ERR 2 -2.07158201e+00 4.18707141e+00 1.36103078e+00 | -1.98342081e+00 4.24369078e+00 1.28734965e+00 ERR 3 -7.39092290e+00 -9.67214822e+00 -4.25499443e+00 | -7.39157483e+00 -9.74490571e+00 -4.26035412e+00 ERR 4 1.15158955e-01 6.10232818e+00 -3.27387906e+00 | 2.70002001e-02 6.10546442e+00 -3.18323391e+00 ERR 5 9.34734595e+00 -6.17251379e-01 6.16784271e+00 | 9.34799544e+00 -6.04249492e-01 6.15623838e+00 ERR 6 -2.07158201e+00 4.18707141e+00 1.36103078e+00 | -1.98342081e+00 4.24369078e+00 1.28734965e+00 ERR 7 -7.39092290e+00 -9.67214822e+00 -4.25499443e+00 | -7.39157483e+00 -9.74490571e+00 -4.26035412e+00 ERR 8 1.15158955e-01 6.10232818e+00 -3.27387906e+00 | 2.70002001e-02 6.10546442e+00 -3.18323391e+00 ERR 9 9.34734595e+00 -6.17251379e-01 6.16784271e+00 | 9.34799544e+00 -6.04249492e-01 6.15623838e+00 ERR 10 -2.07158201e+00 4.18707141e+00 1.36103078e+00 | -1.98342081e+00 4.24369078e+00 1.28734965e+00 ERR 11 -7.39092290e+00 -9.67214822e+00 -4.25499443e+00 | -7.39157483e+00 -9.74490571e+00 -4.26035412e+00 ERR 12 1.15158955e-01 6.10232818e+00 -3.27387906e+00 | 2.70002001e-02 6.10546442e+00 -3.18323391e+00 ERR 13 9.34734595e+00 -6.17251379e-01 6.16784271e+00 | 9.34799544e+00 -6.04249492e-01 6.15623838e+00 ERR 14 -2.07158201e+00 4.18707141e+00 1.36103078e+00 | -1.98342081e+00 4.24369078e+00 1.28734965e+00 ERR 15 -7.39092290e+00 -9.67214822e+00 -4.25499443e+00 | -7.39157483e+00 -9.74490571e+00 -4.26035412e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B H N O, PBC = TFF (Configuration in file "config-BHNO-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)) = -17.04491792019521 2^p V(r_1,...,r_N) = -16.99332262913265 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 -5.32071746e+00 6.12879517e+00 3.26857761e+00 | -5.27758406e+00 6.12774995e+00 3.17630947e+00 ERR 1 -2.84918404e+00 -6.66101128e+00 5.31977442e+00 | -2.84719568e+00 -6.66805698e+00 5.32714581e+00 ERR 2 3.78185979e+00 1.21128637e+00 -5.43154781e+00 | 3.73712729e+00 1.22029300e+00 -5.34654335e+00 ERR 3 4.38804172e+00 -6.79070254e-01 -3.15680422e+00 | 4.38765245e+00 -6.79985979e-01 -3.15691193e+00 ERR 4 -5.32071746e+00 6.12879517e+00 3.26857761e+00 | -5.27758406e+00 6.12774995e+00 3.17630947e+00 ERR 5 -2.84918404e+00 -6.66101128e+00 5.31977442e+00 | -2.84719568e+00 -6.66805698e+00 5.32714581e+00 ERR 6 3.78185979e+00 1.21128637e+00 -5.43154781e+00 | 3.73712729e+00 1.22029300e+00 -5.34654335e+00 ERR 7 4.38804172e+00 -6.79070254e-01 -3.15680422e+00 | 4.38765245e+00 -6.79985979e-01 -3.15691193e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B H N O, PBC = FTT (Configuration in file "config-BHNO-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)) = -37.15145761086874 2^p V(r_1,...,r_N) = -37.045283615789224 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 6.79498301e+00 -1.04801482e+00 -1.17463636e+01 | 6.81462025e+00 -1.05527551e+00 -1.17475867e+01 ERR 1 -2.98802132e+00 -1.86635289e+00 6.73819214e-01 | -2.97857522e+00 -1.91296242e+00 6.24965761e-01 ERR 2 -6.16275639e+00 -1.74292743e+00 -1.57826063e+00 | -6.11251909e+00 -1.64233348e+00 -1.54604987e+00 ERR 3 2.35579470e+00 4.65729515e+00 1.26508050e+01 | 2.27647405e+00 4.61057141e+00 1.26686708e+01 ERR 4 6.79498301e+00 -1.04801482e+00 -1.17463636e+01 | 6.81462025e+00 -1.05527551e+00 -1.17475867e+01 ERR 5 -2.98802132e+00 -1.86635289e+00 6.73819214e-01 | -2.97857522e+00 -1.91296242e+00 6.24965761e-01 ERR 6 -6.16275639e+00 -1.74292743e+00 -1.57826063e+00 | -6.11251909e+00 -1.64233348e+00 -1.54604987e+00 ERR 7 2.35579470e+00 4.65729515e+00 1.26508050e+01 | 2.27647405e+00 4.61057141e+00 1.26686708e+01 ERR 8 6.79498301e+00 -1.04801482e+00 -1.17463636e+01 | 6.81462025e+00 -1.05527551e+00 -1.17475867e+01 ERR 9 -2.98802132e+00 -1.86635289e+00 6.73819214e-01 | -2.97857522e+00 -1.91296242e+00 6.24965761e-01 ERR 10 -6.16275639e+00 -1.74292743e+00 -1.57826063e+00 | -6.11251909e+00 -1.64233348e+00 -1.54604987e+00 ERR 11 2.35579470e+00 4.65729515e+00 1.26508050e+01 | 2.27647405e+00 4.61057141e+00 1.26686708e+01 ERR 12 6.79498301e+00 -1.04801482e+00 -1.17463636e+01 | 6.81462025e+00 -1.05527551e+00 -1.17475867e+01 ERR 13 -2.98802132e+00 -1.86635289e+00 6.73819214e-01 | -2.97857522e+00 -1.91296242e+00 6.24965761e-01 ERR 14 -6.16275639e+00 -1.74292743e+00 -1.57826063e+00 | -6.11251909e+00 -1.64233348e+00 -1.54604987e+00 ERR 15 2.35579470e+00 4.65729515e+00 1.26508050e+01 | 2.27647405e+00 4.61057141e+00 1.26686708e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B H N O, PBC = FTF (Configuration in file "config-BHNO-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)) = -14.076678786653105 2^p V(r_1,...,r_N) = -14.038584751398188 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 3.47877273e+00 4.06283523e+00 3.66541827e+00 | 3.40323625e+00 4.02772073e+00 3.65665830e+00 ERR 1 -3.67866031e+00 -2.66404457e+00 4.74361739e-01 | -3.60501395e+00 -2.62315823e+00 4.76070617e-01 ERR 2 -9.93216505e+00 1.75792784e+00 -7.82245827e-01 | -9.93306702e+00 1.75208095e+00 -7.72049730e-01 ERR 3 1.01320526e+01 -3.15671850e+00 -3.35753418e+00 | 1.01348447e+01 -3.15664346e+00 -3.36067919e+00 ERR 4 3.47877273e+00 4.06283523e+00 3.66541827e+00 | 3.40323625e+00 4.02772073e+00 3.65665830e+00 ERR 5 -3.67866031e+00 -2.66404457e+00 4.74361739e-01 | -3.60501395e+00 -2.62315823e+00 4.76070617e-01 ERR 6 -9.93216505e+00 1.75792784e+00 -7.82245827e-01 | -9.93306702e+00 1.75208095e+00 -7.72049730e-01 ERR 7 1.01320526e+01 -3.15671850e+00 -3.35753418e+00 | 1.01348447e+01 -3.15664346e+00 -3.36067919e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B H N O, PBC = FFT (Configuration in file "config-BHNO-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)) = -16.40224076038894 2^p V(r_1,...,r_N) = -16.37725034227087 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 -9.46923557e-01 2.27823719e+00 -2.87625140e+00 | -9.94375992e-01 2.31046024e+00 -2.84093637e+00 ERR 1 -3.15118025e+00 -1.30727321e+00 3.11995580e+00 | -3.15703021e+00 -1.31371813e+00 3.11967763e+00 ERR 2 -2.38210796e+00 3.87934300e+00 1.07915483e+00 | -2.33080205e+00 3.87659275e+00 1.04346135e+00 ERR 3 6.48021177e+00 -4.85030697e+00 -1.32285923e+00 | 6.48220825e+00 -4.87333486e+00 -1.32220261e+00 ERR 4 -9.46923557e-01 2.27823719e+00 -2.87625140e+00 | -9.94375992e-01 2.31046024e+00 -2.84093637e+00 ERR 5 -3.15118025e+00 -1.30727321e+00 3.11995580e+00 | -3.15703021e+00 -1.31371813e+00 3.11967763e+00 ERR 6 -2.38210796e+00 3.87934300e+00 1.07915483e+00 | -2.33080205e+00 3.87659275e+00 1.04346135e+00 ERR 7 6.48021177e+00 -4.85030697e+00 -1.32285923e+00 | 6.48220825e+00 -4.87333486e+00 -1.32220261e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model.