!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_001 Supported species : Cd Hg S Se Te Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6735.24080364 2^p V(r_1,...,r_N) = 6735.24080364 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 -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 | -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 1 3.48657189e+02 1.42993535e+02 -2.43871580e+02 | 3.48657189e+02 1.42993535e+02 -2.43871580e+02 2 3.54267424e+02 -3.50240245e+02 5.02877570e+02 | 3.54267424e+02 -3.50240245e+02 5.02877570e+02 3 -3.67550871e+02 1.72133074e+03 1.10998791e+03 | -3.67550871e+02 1.72133074e+03 1.10998791e+03 4 -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 | -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 5 3.48657189e+02 1.42993535e+02 -2.43871580e+02 | 3.48657189e+02 1.42993535e+02 -2.43871580e+02 6 3.54267424e+02 -3.50240245e+02 5.02877570e+02 | 3.54267424e+02 -3.50240245e+02 5.02877570e+02 7 -3.67550871e+02 1.72133074e+03 1.10998791e+03 | -3.67550871e+02 1.72133074e+03 1.10998791e+03 8 -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 | -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 9 3.48657189e+02 1.42993535e+02 -2.43871580e+02 | 3.48657189e+02 1.42993535e+02 -2.43871580e+02 10 3.54267424e+02 -3.50240245e+02 5.02877570e+02 | 3.54267424e+02 -3.50240245e+02 5.02877570e+02 11 -3.67550871e+02 1.72133074e+03 1.10998791e+03 | -3.67550871e+02 1.72133074e+03 1.10998791e+03 12 -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 | -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 13 3.48657189e+02 1.42993535e+02 -2.43871580e+02 | 3.48657189e+02 1.42993535e+02 -2.43871580e+02 14 3.54267424e+02 -3.50240245e+02 5.02877570e+02 | 3.54267424e+02 -3.50240245e+02 5.02877570e+02 15 -3.67550871e+02 1.72133074e+03 1.10998791e+03 | -3.67550871e+02 1.72133074e+03 1.10998791e+03 16 -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 | -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 17 3.48657189e+02 1.42993535e+02 -2.43871580e+02 | 3.48657189e+02 1.42993535e+02 -2.43871580e+02 18 3.54267424e+02 -3.50240245e+02 5.02877570e+02 | 3.54267424e+02 -3.50240245e+02 5.02877570e+02 19 -3.67550871e+02 1.72133074e+03 1.10998791e+03 | -3.67550871e+02 1.72133074e+03 1.10998791e+03 20 -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 | -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 21 3.48657189e+02 1.42993535e+02 -2.43871580e+02 | 3.48657189e+02 1.42993535e+02 -2.43871580e+02 22 3.54267424e+02 -3.50240245e+02 5.02877570e+02 | 3.54267424e+02 -3.50240245e+02 5.02877570e+02 23 -3.67550871e+02 1.72133074e+03 1.10998791e+03 | -3.67550871e+02 1.72133074e+03 1.10998791e+03 24 -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 | -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 25 3.48657189e+02 1.42993535e+02 -2.43871580e+02 | 3.48657189e+02 1.42993535e+02 -2.43871580e+02 26 3.54267424e+02 -3.50240245e+02 5.02877570e+02 | 3.54267424e+02 -3.50240245e+02 5.02877570e+02 27 -3.67550871e+02 1.72133074e+03 1.10998791e+03 | -3.67550871e+02 1.72133074e+03 1.10998791e+03 28 -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 | -3.35373742e+02 -1.51408403e+03 -1.36899391e+03 29 3.48657189e+02 1.42993535e+02 -2.43871580e+02 | 3.48657189e+02 1.42993535e+02 -2.43871580e+02 30 3.54267424e+02 -3.50240245e+02 5.02877570e+02 | 3.54267424e+02 -3.50240245e+02 5.02877570e+02 31 -3.67550871e+02 1.72133074e+03 1.10998791e+03 | -3.67550871e+02 1.72133074e+03 1.10998791e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 366.439034921 2^p V(r_1,...,r_N) = 366.439034921 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 -1.60121163e+01 -2.04034656e+01 -3.43713629e+01 | -1.60121163e+01 -2.04034656e+01 -3.43713629e+01 1 1.54561637e+01 1.85779456e+01 -5.32375897e+01 | 1.54561637e+01 1.85779456e+01 -5.32375897e+01 2 6.63521154e+00 -1.40402182e+01 4.28522452e+01 | 6.63521154e+00 -1.40402182e+01 4.28522452e+01 3 -6.07925898e+00 1.58657382e+01 4.47567074e+01 | -6.07925898e+00 1.58657382e+01 4.47567074e+01 4 -1.60121163e+01 -2.04034656e+01 -3.43713629e+01 | -1.60121163e+01 -2.04034656e+01 -3.43713629e+01 5 1.54561637e+01 1.85779456e+01 -5.32375897e+01 | 1.54561637e+01 1.85779456e+01 -5.32375897e+01 6 6.63521154e+00 -1.40402182e+01 4.28522452e+01 | 6.63521154e+00 -1.40402182e+01 4.28522452e+01 7 -6.07925898e+00 1.58657382e+01 4.47567074e+01 | -6.07925898e+00 1.58657382e+01 4.47567074e+01 8 -1.60121163e+01 -2.04034656e+01 -3.43713629e+01 | -1.60121163e+01 -2.04034656e+01 -3.43713629e+01 9 1.54561637e+01 1.85779456e+01 -5.32375897e+01 | 1.54561637e+01 1.85779456e+01 -5.32375897e+01 10 6.63521154e+00 -1.40402182e+01 4.28522452e+01 | 6.63521154e+00 -1.40402182e+01 4.28522452e+01 11 -6.07925898e+00 1.58657382e+01 4.47567074e+01 | -6.07925898e+00 1.58657382e+01 4.47567074e+01 12 -1.60121163e+01 -2.04034656e+01 -3.43713629e+01 | -1.60121163e+01 -2.04034656e+01 -3.43713629e+01 13 1.54561637e+01 1.85779456e+01 -5.32375897e+01 | 1.54561637e+01 1.85779456e+01 -5.32375897e+01 14 6.63521154e+00 -1.40402182e+01 4.28522452e+01 | 6.63521154e+00 -1.40402182e+01 4.28522452e+01 15 -6.07925898e+00 1.58657382e+01 4.47567074e+01 | -6.07925898e+00 1.58657382e+01 4.47567074e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 510.860065561 2^p V(r_1,...,r_N) = 510.860065561 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 1.60372461e+01 -6.19999747e+01 1.08036714e+01 | 1.60372461e+01 -6.19999747e+01 1.08036714e+01 1 9.47702911e+00 6.48043599e+01 -8.80538608e+00 | 9.47702911e+00 6.48043599e+01 -8.80538608e+00 2 -4.08357142e+01 -6.99549834e+01 -8.20813991e+00 | -4.08357142e+01 -6.99549834e+01 -8.20813991e+00 3 1.53214390e+01 6.71505982e+01 6.20985454e+00 | 1.53214390e+01 6.71505982e+01 6.20985454e+00 4 1.60372461e+01 -6.19999747e+01 1.08036714e+01 | 1.60372461e+01 -6.19999747e+01 1.08036714e+01 5 9.47702911e+00 6.48043599e+01 -8.80538608e+00 | 9.47702911e+00 6.48043599e+01 -8.80538608e+00 6 -4.08357142e+01 -6.99549834e+01 -8.20813991e+00 | -4.08357142e+01 -6.99549834e+01 -8.20813991e+00 7 1.53214390e+01 6.71505982e+01 6.20985454e+00 | 1.53214390e+01 6.71505982e+01 6.20985454e+00 8 1.60372461e+01 -6.19999747e+01 1.08036714e+01 | 1.60372461e+01 -6.19999747e+01 1.08036714e+01 9 9.47702911e+00 6.48043599e+01 -8.80538608e+00 | 9.47702911e+00 6.48043599e+01 -8.80538608e+00 10 -4.08357142e+01 -6.99549834e+01 -8.20813991e+00 | -4.08357142e+01 -6.99549834e+01 -8.20813991e+00 11 1.53214390e+01 6.71505982e+01 6.20985454e+00 | 1.53214390e+01 6.71505982e+01 6.20985454e+00 12 1.60372461e+01 -6.19999747e+01 1.08036714e+01 | 1.60372461e+01 -6.19999747e+01 1.08036714e+01 13 9.47702911e+00 6.48043599e+01 -8.80538608e+00 | 9.47702911e+00 6.48043599e+01 -8.80538608e+00 14 -4.08357142e+01 -6.99549834e+01 -8.20813991e+00 | -4.08357142e+01 -6.99549834e+01 -8.20813991e+00 15 1.53214390e+01 6.71505982e+01 6.20985454e+00 | 1.53214390e+01 6.71505982e+01 6.20985454e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 110.564537276 2^p V(r_1,...,r_N) = 110.564537276 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 -6.06103798e+00 -3.51783394e+01 -3.67843399e+01 | -6.06103798e+00 -3.51783394e+01 -3.67843399e+01 1 -4.86465569e+00 2.95354620e+01 -3.61980690e+01 | -4.86465569e+00 2.95354620e+01 -3.61980690e+01 2 3.59756460e+00 -3.02053867e+01 3.71517686e+01 | 3.59756460e+00 -3.02053867e+01 3.71517686e+01 3 7.32812907e+00 3.58482642e+01 3.58306403e+01 | 7.32812907e+00 3.58482642e+01 3.58306403e+01 4 -6.06103798e+00 -3.51783394e+01 -3.67843399e+01 | -6.06103798e+00 -3.51783394e+01 -3.67843399e+01 5 -4.86465569e+00 2.95354620e+01 -3.61980690e+01 | -4.86465569e+00 2.95354620e+01 -3.61980690e+01 6 3.59756460e+00 -3.02053867e+01 3.71517686e+01 | 3.59756460e+00 -3.02053867e+01 3.71517686e+01 7 7.32812907e+00 3.58482642e+01 3.58306403e+01 | 7.32812907e+00 3.58482642e+01 3.58306403e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 633.841298984 2^p V(r_1,...,r_N) = 633.841298984 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 -7.43689528e+01 1.95605626e+01 2.66722771e+01 | -7.43689528e+01 1.95605626e+01 2.66722771e+01 1 6.58533389e+01 -2.59837439e+01 -1.95983745e+01 | 6.58533389e+01 -2.59837439e+01 -1.95983745e+01 2 8.89374464e+01 3.58351011e+01 1.10535615e+01 | 8.89374464e+01 3.58351011e+01 1.10535615e+01 3 -8.04218324e+01 -2.94119198e+01 -1.81274640e+01 | -8.04218324e+01 -2.94119198e+01 -1.81274640e+01 4 -7.43689528e+01 1.95605626e+01 2.66722771e+01 | -7.43689528e+01 1.95605626e+01 2.66722771e+01 5 6.58533389e+01 -2.59837439e+01 -1.95983745e+01 | 6.58533389e+01 -2.59837439e+01 -1.95983745e+01 6 8.89374464e+01 3.58351011e+01 1.10535615e+01 | 8.89374464e+01 3.58351011e+01 1.10535615e+01 7 -8.04218324e+01 -2.94119198e+01 -1.81274640e+01 | -8.04218324e+01 -2.94119198e+01 -1.81274640e+01 8 -7.43689528e+01 1.95605626e+01 2.66722771e+01 | -7.43689528e+01 1.95605626e+01 2.66722771e+01 9 6.58533389e+01 -2.59837439e+01 -1.95983745e+01 | 6.58533389e+01 -2.59837439e+01 -1.95983745e+01 10 8.89374464e+01 3.58351011e+01 1.10535615e+01 | 8.89374464e+01 3.58351011e+01 1.10535615e+01 11 -8.04218324e+01 -2.94119198e+01 -1.81274640e+01 | -8.04218324e+01 -2.94119198e+01 -1.81274640e+01 12 -7.43689528e+01 1.95605626e+01 2.66722771e+01 | -7.43689528e+01 1.95605626e+01 2.66722771e+01 13 6.58533389e+01 -2.59837439e+01 -1.95983745e+01 | 6.58533389e+01 -2.59837439e+01 -1.95983745e+01 14 8.89374464e+01 3.58351011e+01 1.10535615e+01 | 8.89374464e+01 3.58351011e+01 1.10535615e+01 15 -8.04218324e+01 -2.94119198e+01 -1.81274640e+01 | -8.04218324e+01 -2.94119198e+01 -1.81274640e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 169.409398242 2^p V(r_1,...,r_N) = 169.409398242 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 -6.44216848e+01 3.93489223e+01 -4.08580899e+01 | -6.44216848e+01 3.93489223e+01 -4.08580899e+01 1 6.83406632e+01 -4.10362455e+01 -5.40010859e+01 | 6.83406632e+01 -4.10362455e+01 -5.40010859e+01 2 4.18938120e+01 1.17569435e+01 4.42349462e+01 | 4.18938120e+01 1.17569435e+01 4.42349462e+01 3 -4.58127904e+01 -1.00696202e+01 5.06242296e+01 | -4.58127904e+01 -1.00696202e+01 5.06242296e+01 4 -6.44216848e+01 3.93489223e+01 -4.08580899e+01 | -6.44216848e+01 3.93489223e+01 -4.08580899e+01 5 6.83406632e+01 -4.10362455e+01 -5.40010859e+01 | 6.83406632e+01 -4.10362455e+01 -5.40010859e+01 6 4.18938120e+01 1.17569435e+01 4.42349462e+01 | 4.18938120e+01 1.17569435e+01 4.42349462e+01 7 -4.58127904e+01 -1.00696202e+01 5.06242296e+01 | -4.58127904e+01 -1.00696202e+01 5.06242296e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 133.289493049 2^p V(r_1,...,r_N) = 133.289493049 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 -4.14115913e+01 -3.45187291e+01 6.70307360e+00 | -4.14115913e+01 -3.45187291e+01 6.70307360e+00 1 6.41804423e+01 3.44023707e+01 -2.88648680e+01 | 6.41804423e+01 3.44023707e+01 -2.88648680e+01 2 4.15417830e+01 -3.19156905e+01 -1.16848889e+01 | 4.15417830e+01 -3.19156905e+01 -1.16848889e+01 3 -6.43106340e+01 3.20320488e+01 3.38466833e+01 | -6.43106340e+01 3.20320488e+01 3.38466833e+01 4 -4.14115913e+01 -3.45187291e+01 6.70307360e+00 | -4.14115913e+01 -3.45187291e+01 6.70307360e+00 5 6.41804423e+01 3.44023707e+01 -2.88648680e+01 | 6.41804423e+01 3.44023707e+01 -2.88648680e+01 6 4.15417830e+01 -3.19156905e+01 -1.16848889e+01 | 4.15417830e+01 -3.19156905e+01 -1.16848889e+01 7 -6.43106340e+01 3.20320488e+01 3.38466833e+01 | -6.43106340e+01 3.20320488e+01 3.38466833e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTT (Configuration in file "config-Hg-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)) = 7138.53407578 2^p V(r_1,...,r_N) = 7138.53407578 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 -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 | -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 1 8.68798616e+02 4.97536192e+02 -1.06826435e+03 | 8.68798616e+02 4.97536192e+02 -1.06826435e+03 2 4.43665027e+02 -2.54581868e+02 3.18544210e+02 | 4.43665027e+02 -2.54581868e+02 3.18544210e+02 3 -5.35271842e+02 4.90708006e+02 9.55710939e+02 | -5.35271842e+02 4.90708006e+02 9.55710939e+02 4 -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 | -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 5 8.68798616e+02 4.97536192e+02 -1.06826435e+03 | 8.68798616e+02 4.97536192e+02 -1.06826435e+03 6 4.43665027e+02 -2.54581868e+02 3.18544210e+02 | 4.43665027e+02 -2.54581868e+02 3.18544210e+02 7 -5.35271842e+02 4.90708006e+02 9.55710939e+02 | -5.35271842e+02 4.90708006e+02 9.55710939e+02 8 -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 | -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 9 8.68798616e+02 4.97536192e+02 -1.06826435e+03 | 8.68798616e+02 4.97536192e+02 -1.06826435e+03 10 4.43665027e+02 -2.54581868e+02 3.18544210e+02 | 4.43665027e+02 -2.54581868e+02 3.18544210e+02 11 -5.35271842e+02 4.90708006e+02 9.55710939e+02 | -5.35271842e+02 4.90708006e+02 9.55710939e+02 12 -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 | -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 13 8.68798616e+02 4.97536192e+02 -1.06826435e+03 | 8.68798616e+02 4.97536192e+02 -1.06826435e+03 14 4.43665027e+02 -2.54581868e+02 3.18544210e+02 | 4.43665027e+02 -2.54581868e+02 3.18544210e+02 15 -5.35271842e+02 4.90708006e+02 9.55710939e+02 | -5.35271842e+02 4.90708006e+02 9.55710939e+02 16 -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 | -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 17 8.68798616e+02 4.97536192e+02 -1.06826435e+03 | 8.68798616e+02 4.97536192e+02 -1.06826435e+03 18 4.43665027e+02 -2.54581868e+02 3.18544210e+02 | 4.43665027e+02 -2.54581868e+02 3.18544210e+02 19 -5.35271842e+02 4.90708006e+02 9.55710939e+02 | -5.35271842e+02 4.90708006e+02 9.55710939e+02 20 -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 | -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 21 8.68798616e+02 4.97536192e+02 -1.06826435e+03 | 8.68798616e+02 4.97536192e+02 -1.06826435e+03 22 4.43665027e+02 -2.54581868e+02 3.18544210e+02 | 4.43665027e+02 -2.54581868e+02 3.18544210e+02 23 -5.35271842e+02 4.90708006e+02 9.55710939e+02 | -5.35271842e+02 4.90708006e+02 9.55710939e+02 24 -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 | -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 25 8.68798616e+02 4.97536192e+02 -1.06826435e+03 | 8.68798616e+02 4.97536192e+02 -1.06826435e+03 26 4.43665027e+02 -2.54581868e+02 3.18544210e+02 | 4.43665027e+02 -2.54581868e+02 3.18544210e+02 27 -5.35271842e+02 4.90708006e+02 9.55710939e+02 | -5.35271842e+02 4.90708006e+02 9.55710939e+02 28 -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 | -7.77191801e+02 -7.33662330e+02 -2.05990798e+02 29 8.68798616e+02 4.97536192e+02 -1.06826435e+03 | 8.68798616e+02 4.97536192e+02 -1.06826435e+03 30 4.43665027e+02 -2.54581868e+02 3.18544210e+02 | 4.43665027e+02 -2.54581868e+02 3.18544210e+02 31 -5.35271842e+02 4.90708006e+02 9.55710939e+02 | -5.35271842e+02 4.90708006e+02 9.55710939e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTF (Configuration in file "config-Hg-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)) = 708.080398054 2^p V(r_1,...,r_N) = 708.080398054 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 -2.48527734e+01 -2.02996781e+01 -8.39771609e+01 | -2.48527734e+01 -2.02996781e+01 -8.39771609e+01 1 5.77154395e+01 2.35296968e+01 -1.06424192e+02 | 5.77154395e+01 2.35296968e+01 -1.06424192e+02 2 2.19457705e+01 -1.68500309e+01 7.94568664e+01 | 2.19457705e+01 -1.68500309e+01 7.94568664e+01 3 -5.48084365e+01 1.36200122e+01 1.10944486e+02 | -5.48084365e+01 1.36200122e+01 1.10944486e+02 4 -2.48527734e+01 -2.02996781e+01 -8.39771609e+01 | -2.48527734e+01 -2.02996781e+01 -8.39771609e+01 5 5.77154395e+01 2.35296968e+01 -1.06424192e+02 | 5.77154395e+01 2.35296968e+01 -1.06424192e+02 6 2.19457705e+01 -1.68500309e+01 7.94568664e+01 | 2.19457705e+01 -1.68500309e+01 7.94568664e+01 7 -5.48084365e+01 1.36200122e+01 1.10944486e+02 | -5.48084365e+01 1.36200122e+01 1.10944486e+02 8 -2.48527734e+01 -2.02996781e+01 -8.39771609e+01 | -2.48527734e+01 -2.02996781e+01 -8.39771609e+01 9 5.77154395e+01 2.35296968e+01 -1.06424192e+02 | 5.77154395e+01 2.35296968e+01 -1.06424192e+02 10 2.19457705e+01 -1.68500309e+01 7.94568664e+01 | 2.19457705e+01 -1.68500309e+01 7.94568664e+01 11 -5.48084365e+01 1.36200122e+01 1.10944486e+02 | -5.48084365e+01 1.36200122e+01 1.10944486e+02 12 -2.48527734e+01 -2.02996781e+01 -8.39771609e+01 | -2.48527734e+01 -2.02996781e+01 -8.39771609e+01 13 5.77154395e+01 2.35296968e+01 -1.06424192e+02 | 5.77154395e+01 2.35296968e+01 -1.06424192e+02 14 2.19457705e+01 -1.68500309e+01 7.94568664e+01 | 2.19457705e+01 -1.68500309e+01 7.94568664e+01 15 -5.48084365e+01 1.36200122e+01 1.10944486e+02 | -5.48084365e+01 1.36200122e+01 1.10944486e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFT (Configuration in file "config-Hg-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)) = 865.344712418 2^p V(r_1,...,r_N) = 865.344712418 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 -7.57674310e+00 -1.12458317e+02 3.11287851e+01 | -7.57674310e+00 -1.12458317e+02 3.11287851e+01 1 3.87591864e+01 1.06979453e+02 3.79177579e+01 | 3.87591864e+01 1.06979453e+02 3.79177579e+01 2 2.25984098e+01 -1.15621982e+02 1.22276462e+00 | 2.25984098e+01 -1.15621982e+02 1.22276462e+00 3 -5.37808531e+01 1.21100846e+02 -7.02693076e+01 | -5.37808531e+01 1.21100846e+02 -7.02693076e+01 4 -7.57674310e+00 -1.12458317e+02 3.11287851e+01 | -7.57674310e+00 -1.12458317e+02 3.11287851e+01 5 3.87591864e+01 1.06979453e+02 3.79177579e+01 | 3.87591864e+01 1.06979453e+02 3.79177579e+01 6 2.25984098e+01 -1.15621982e+02 1.22276462e+00 | 2.25984098e+01 -1.15621982e+02 1.22276462e+00 7 -5.37808531e+01 1.21100846e+02 -7.02693076e+01 | -5.37808531e+01 1.21100846e+02 -7.02693076e+01 8 -7.57674310e+00 -1.12458317e+02 3.11287851e+01 | -7.57674310e+00 -1.12458317e+02 3.11287851e+01 9 3.87591864e+01 1.06979453e+02 3.79177579e+01 | 3.87591864e+01 1.06979453e+02 3.79177579e+01 10 2.25984098e+01 -1.15621982e+02 1.22276462e+00 | 2.25984098e+01 -1.15621982e+02 1.22276462e+00 11 -5.37808531e+01 1.21100846e+02 -7.02693076e+01 | -5.37808531e+01 1.21100846e+02 -7.02693076e+01 12 -7.57674310e+00 -1.12458317e+02 3.11287851e+01 | -7.57674310e+00 -1.12458317e+02 3.11287851e+01 13 3.87591864e+01 1.06979453e+02 3.79177579e+01 | 3.87591864e+01 1.06979453e+02 3.79177579e+01 14 2.25984098e+01 -1.15621982e+02 1.22276462e+00 | 2.25984098e+01 -1.15621982e+02 1.22276462e+00 15 -5.37808531e+01 1.21100846e+02 -7.02693076e+01 | -5.37808531e+01 1.21100846e+02 -7.02693076e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFF (Configuration in file "config-Hg-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)) = 169.016706609 2^p V(r_1,...,r_N) = 169.016706609 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 -1.90960725e+00 -3.45441725e+01 -5.12198531e+01 | -1.90960725e+00 -3.45441725e+01 -5.12198531e+01 1 1.06985748e+01 5.70758695e+01 -4.90651329e+01 | 1.06985748e+01 5.70758695e+01 -4.90651329e+01 2 2.11194873e+01 -7.45065648e+01 3.77562589e+01 | 2.11194873e+01 -7.45065648e+01 3.77562589e+01 3 -2.99084549e+01 5.19748679e+01 6.25287272e+01 | -2.99084549e+01 5.19748679e+01 6.25287272e+01 4 -1.90960725e+00 -3.45441725e+01 -5.12198531e+01 | -1.90960725e+00 -3.45441725e+01 -5.12198531e+01 5 1.06985748e+01 5.70758695e+01 -4.90651329e+01 | 1.06985748e+01 5.70758695e+01 -4.90651329e+01 6 2.11194873e+01 -7.45065648e+01 3.77562589e+01 | 2.11194873e+01 -7.45065648e+01 3.77562589e+01 7 -2.99084549e+01 5.19748679e+01 6.25287272e+01 | -2.99084549e+01 5.19748679e+01 6.25287272e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTT (Configuration in file "config-Hg-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)) = 577.477679417 2^p V(r_1,...,r_N) = 577.477679417 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 -6.70852199e+01 4.79306510e+01 4.83801440e+01 | -6.70852199e+01 4.79306510e+01 4.83801440e+01 1 6.63099648e+01 -1.48512065e+01 1.82196527e+01 | 6.63099648e+01 -1.48512065e+01 1.82196527e+01 2 5.83696587e+01 2.03291560e+01 -2.20053028e+01 | 5.83696587e+01 2.03291560e+01 -2.20053028e+01 3 -5.75944037e+01 -5.34086006e+01 -4.45944939e+01 | -5.75944037e+01 -5.34086006e+01 -4.45944939e+01 4 -6.70852199e+01 4.79306510e+01 4.83801440e+01 | -6.70852199e+01 4.79306510e+01 4.83801440e+01 5 6.63099648e+01 -1.48512065e+01 1.82196527e+01 | 6.63099648e+01 -1.48512065e+01 1.82196527e+01 6 5.83696587e+01 2.03291560e+01 -2.20053028e+01 | 5.83696587e+01 2.03291560e+01 -2.20053028e+01 7 -5.75944037e+01 -5.34086006e+01 -4.45944939e+01 | -5.75944037e+01 -5.34086006e+01 -4.45944939e+01 8 -6.70852199e+01 4.79306510e+01 4.83801440e+01 | -6.70852199e+01 4.79306510e+01 4.83801440e+01 9 6.63099648e+01 -1.48512065e+01 1.82196527e+01 | 6.63099648e+01 -1.48512065e+01 1.82196527e+01 10 5.83696587e+01 2.03291560e+01 -2.20053028e+01 | 5.83696587e+01 2.03291560e+01 -2.20053028e+01 11 -5.75944037e+01 -5.34086006e+01 -4.45944939e+01 | -5.75944037e+01 -5.34086006e+01 -4.45944939e+01 12 -6.70852199e+01 4.79306510e+01 4.83801440e+01 | -6.70852199e+01 4.79306510e+01 4.83801440e+01 13 6.63099648e+01 -1.48512065e+01 1.82196527e+01 | 6.63099648e+01 -1.48512065e+01 1.82196527e+01 14 5.83696587e+01 2.03291560e+01 -2.20053028e+01 | 5.83696587e+01 2.03291560e+01 -2.20053028e+01 15 -5.75944037e+01 -5.34086006e+01 -4.45944939e+01 | -5.75944037e+01 -5.34086006e+01 -4.45944939e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTF (Configuration in file "config-Hg-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)) = 323.695222855 2^p V(r_1,...,r_N) = 323.695222855 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 -7.89294459e+01 2.38843187e+01 -9.82301715e+01 | -7.89294459e+01 2.38843187e+01 -9.82301715e+01 1 1.07832319e+02 -4.64659107e+01 -9.37163303e+01 | 1.07832319e+02 -4.64659107e+01 -9.37163303e+01 2 8.66140167e+01 6.55165912e+01 1.20828691e+02 | 8.66140167e+01 6.55165912e+01 1.20828691e+02 3 -1.15516890e+02 -4.29349992e+01 7.11178110e+01 | -1.15516890e+02 -4.29349992e+01 7.11178110e+01 4 -7.89294459e+01 2.38843187e+01 -9.82301715e+01 | -7.89294459e+01 2.38843187e+01 -9.82301715e+01 5 1.07832319e+02 -4.64659107e+01 -9.37163303e+01 | 1.07832319e+02 -4.64659107e+01 -9.37163303e+01 6 8.66140167e+01 6.55165912e+01 1.20828691e+02 | 8.66140167e+01 6.55165912e+01 1.20828691e+02 7 -1.15516890e+02 -4.29349992e+01 7.11178110e+01 | -1.15516890e+02 -4.29349992e+01 7.11178110e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FFT (Configuration in file "config-Hg-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)) = 395.150027668 2^p V(r_1,...,r_N) = 395.150027668 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 -1.68137985e+02 -1.18711915e+02 8.98219080e+01 | -1.68137985e+02 -1.18711915e+02 8.98219080e+01 1 1.10745930e+02 8.67958904e+01 -3.11404271e+01 | 1.10745930e+02 8.67958904e+01 -3.11404271e+01 2 1.53121722e+02 -7.22837364e+01 -9.77359941e+01 | 1.53121722e+02 -7.22837364e+01 -9.77359941e+01 3 -9.57296674e+01 1.04199760e+02 3.90545132e+01 | -9.57296674e+01 1.04199760e+02 3.90545132e+01 4 -1.68137985e+02 -1.18711915e+02 8.98219080e+01 | -1.68137985e+02 -1.18711915e+02 8.98219080e+01 5 1.10745930e+02 8.67958904e+01 -3.11404271e+01 | 1.10745930e+02 8.67958904e+01 -3.11404271e+01 6 1.53121722e+02 -7.22837364e+01 -9.77359941e+01 | 1.53121722e+02 -7.22837364e+01 -9.77359941e+01 7 -9.57296674e+01 1.04199760e+02 3.90545132e+01 | -9.57296674e+01 1.04199760e+02 3.90545132e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-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)) = 26025.6059717 2^p V(r_1,...,r_N) = 26025.6059717 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 -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 | -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 1 4.63462550e+03 2.92485553e+03 -2.74641780e+03 | 4.63462550e+03 2.92485553e+03 -2.74641780e+03 2 1.31324871e+03 -1.79921558e+03 2.28957752e+03 | 1.31324871e+03 -1.79921558e+03 2.28957752e+03 3 -1.93574379e+03 3.39035223e+03 3.51248941e+03 | -1.93574379e+03 3.39035223e+03 3.51248941e+03 4 -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 | -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 5 4.63462550e+03 2.92485553e+03 -2.74641780e+03 | 4.63462550e+03 2.92485553e+03 -2.74641780e+03 6 1.31324871e+03 -1.79921558e+03 2.28957752e+03 | 1.31324871e+03 -1.79921558e+03 2.28957752e+03 7 -1.93574379e+03 3.39035223e+03 3.51248941e+03 | -1.93574379e+03 3.39035223e+03 3.51248941e+03 8 -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 | -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 9 4.63462550e+03 2.92485553e+03 -2.74641780e+03 | 4.63462550e+03 2.92485553e+03 -2.74641780e+03 10 1.31324871e+03 -1.79921558e+03 2.28957752e+03 | 1.31324871e+03 -1.79921558e+03 2.28957752e+03 11 -1.93574379e+03 3.39035223e+03 3.51248941e+03 | -1.93574379e+03 3.39035223e+03 3.51248941e+03 12 -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 | -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 13 4.63462550e+03 2.92485553e+03 -2.74641780e+03 | 4.63462550e+03 2.92485553e+03 -2.74641780e+03 14 1.31324871e+03 -1.79921558e+03 2.28957752e+03 | 1.31324871e+03 -1.79921558e+03 2.28957752e+03 15 -1.93574379e+03 3.39035223e+03 3.51248941e+03 | -1.93574379e+03 3.39035223e+03 3.51248941e+03 16 -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 | -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 17 4.63462550e+03 2.92485553e+03 -2.74641780e+03 | 4.63462550e+03 2.92485553e+03 -2.74641780e+03 18 1.31324871e+03 -1.79921558e+03 2.28957752e+03 | 1.31324871e+03 -1.79921558e+03 2.28957752e+03 19 -1.93574379e+03 3.39035223e+03 3.51248941e+03 | -1.93574379e+03 3.39035223e+03 3.51248941e+03 20 -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 | -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 21 4.63462550e+03 2.92485553e+03 -2.74641780e+03 | 4.63462550e+03 2.92485553e+03 -2.74641780e+03 22 1.31324871e+03 -1.79921558e+03 2.28957752e+03 | 1.31324871e+03 -1.79921558e+03 2.28957752e+03 23 -1.93574379e+03 3.39035223e+03 3.51248941e+03 | -1.93574379e+03 3.39035223e+03 3.51248941e+03 24 -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 | -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 25 4.63462550e+03 2.92485553e+03 -2.74641780e+03 | 4.63462550e+03 2.92485553e+03 -2.74641780e+03 26 1.31324871e+03 -1.79921558e+03 2.28957752e+03 | 1.31324871e+03 -1.79921558e+03 2.28957752e+03 27 -1.93574379e+03 3.39035223e+03 3.51248941e+03 | -1.93574379e+03 3.39035223e+03 3.51248941e+03 28 -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 | -4.01213042e+03 -4.51599219e+03 -3.05564913e+03 29 4.63462550e+03 2.92485553e+03 -2.74641780e+03 | 4.63462550e+03 2.92485553e+03 -2.74641780e+03 30 1.31324871e+03 -1.79921558e+03 2.28957752e+03 | 1.31324871e+03 -1.79921558e+03 2.28957752e+03 31 -1.93574379e+03 3.39035223e+03 3.51248941e+03 | -1.93574379e+03 3.39035223e+03 3.51248941e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-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)) = 1442.67483233 2^p V(r_1,...,r_N) = 1442.67483233 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 6.68400014e+01 -6.18398190e+01 -1.85623476e+02 | 6.68400014e+01 -6.18398190e+01 -1.85623476e+02 1 -8.07402168e+01 4.64931443e+01 -1.31279035e+02 | -8.07402168e+01 4.64931443e+01 -1.31279035e+02 2 1.38554175e+01 -3.69320273e+00 1.64551194e+02 | 1.38554175e+01 -3.69320273e+00 1.64551194e+02 3 4.47978719e-02 1.90398775e+01 1.52351317e+02 | 4.47978719e-02 1.90398775e+01 1.52351317e+02 4 6.68400014e+01 -6.18398190e+01 -1.85623476e+02 | 6.68400014e+01 -6.18398190e+01 -1.85623476e+02 5 -8.07402168e+01 4.64931443e+01 -1.31279035e+02 | -8.07402168e+01 4.64931443e+01 -1.31279035e+02 6 1.38554175e+01 -3.69320273e+00 1.64551194e+02 | 1.38554175e+01 -3.69320273e+00 1.64551194e+02 7 4.47978719e-02 1.90398775e+01 1.52351317e+02 | 4.47978719e-02 1.90398775e+01 1.52351317e+02 8 6.68400014e+01 -6.18398190e+01 -1.85623476e+02 | 6.68400014e+01 -6.18398190e+01 -1.85623476e+02 9 -8.07402168e+01 4.64931443e+01 -1.31279035e+02 | -8.07402168e+01 4.64931443e+01 -1.31279035e+02 10 1.38554175e+01 -3.69320273e+00 1.64551194e+02 | 1.38554175e+01 -3.69320273e+00 1.64551194e+02 11 4.47978719e-02 1.90398775e+01 1.52351317e+02 | 4.47978719e-02 1.90398775e+01 1.52351317e+02 12 6.68400014e+01 -6.18398190e+01 -1.85623476e+02 | 6.68400014e+01 -6.18398190e+01 -1.85623476e+02 13 -8.07402168e+01 4.64931443e+01 -1.31279035e+02 | -8.07402168e+01 4.64931443e+01 -1.31279035e+02 14 1.38554175e+01 -3.69320273e+00 1.64551194e+02 | 1.38554175e+01 -3.69320273e+00 1.64551194e+02 15 4.47978719e-02 1.90398775e+01 1.52351317e+02 | 4.47978719e-02 1.90398775e+01 1.52351317e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-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)) = 1496.85351878 2^p V(r_1,...,r_N) = 1496.85351878 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 -5.16080949e+01 -1.95077822e+02 -5.41753830e+01 | -5.16080949e+01 -1.95077822e+02 -5.41753830e+01 1 2.45322087e+01 1.81421814e+02 -8.75128068e+01 | 2.45322087e+01 1.81421814e+02 -8.75128068e+01 2 5.27284864e+01 -1.58915560e+02 1.32146296e+02 | 5.27284864e+01 -1.58915560e+02 1.32146296e+02 3 -2.56526002e+01 1.72571568e+02 9.54189329e+00 | -2.56526002e+01 1.72571568e+02 9.54189329e+00 4 -5.16080949e+01 -1.95077822e+02 -5.41753830e+01 | -5.16080949e+01 -1.95077822e+02 -5.41753830e+01 5 2.45322087e+01 1.81421814e+02 -8.75128068e+01 | 2.45322087e+01 1.81421814e+02 -8.75128068e+01 6 5.27284864e+01 -1.58915560e+02 1.32146296e+02 | 5.27284864e+01 -1.58915560e+02 1.32146296e+02 7 -2.56526002e+01 1.72571568e+02 9.54189329e+00 | -2.56526002e+01 1.72571568e+02 9.54189329e+00 8 -5.16080949e+01 -1.95077822e+02 -5.41753830e+01 | -5.16080949e+01 -1.95077822e+02 -5.41753830e+01 9 2.45322087e+01 1.81421814e+02 -8.75128068e+01 | 2.45322087e+01 1.81421814e+02 -8.75128068e+01 10 5.27284864e+01 -1.58915560e+02 1.32146296e+02 | 5.27284864e+01 -1.58915560e+02 1.32146296e+02 11 -2.56526002e+01 1.72571568e+02 9.54189329e+00 | -2.56526002e+01 1.72571568e+02 9.54189329e+00 12 -5.16080949e+01 -1.95077822e+02 -5.41753830e+01 | -5.16080949e+01 -1.95077822e+02 -5.41753830e+01 13 2.45322087e+01 1.81421814e+02 -8.75128068e+01 | 2.45322087e+01 1.81421814e+02 -8.75128068e+01 14 5.27284864e+01 -1.58915560e+02 1.32146296e+02 | 5.27284864e+01 -1.58915560e+02 1.32146296e+02 15 -2.56526002e+01 1.72571568e+02 9.54189329e+00 | -2.56526002e+01 1.72571568e+02 9.54189329e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-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)) = 367.911263782 2^p V(r_1,...,r_N) = 367.911263782 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 -1.68455944e+01 -1.13688308e+02 -8.87189307e+01 | -1.68455944e+01 -1.13688308e+02 -8.87189307e+01 1 4.10290931e+01 1.02476805e+02 -1.13003631e+02 | 4.10290931e+01 1.02476805e+02 -1.13003631e+02 2 -9.27798612e+00 -8.60777498e+01 1.04003811e+02 | -9.27798612e+00 -8.60777498e+01 1.04003811e+02 3 -1.49055126e+01 9.72892530e+01 9.77187504e+01 | -1.49055126e+01 9.72892530e+01 9.77187504e+01 4 -1.68455944e+01 -1.13688308e+02 -8.87189307e+01 | -1.68455944e+01 -1.13688308e+02 -8.87189307e+01 5 4.10290931e+01 1.02476805e+02 -1.13003631e+02 | 4.10290931e+01 1.02476805e+02 -1.13003631e+02 6 -9.27798612e+00 -8.60777498e+01 1.04003811e+02 | -9.27798612e+00 -8.60777498e+01 1.04003811e+02 7 -1.49055126e+01 9.72892530e+01 9.77187504e+01 | -1.49055126e+01 9.72892530e+01 9.77187504e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-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)) = 1485.74371266 2^p V(r_1,...,r_N) = 1485.74371266 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 -1.89706847e+02 6.56160215e+01 7.99018916e+01 | -1.89706847e+02 6.56160215e+01 7.99018916e+01 1 1.59735115e+02 -3.26472770e+01 -6.21244152e+01 | 1.59735115e+02 -3.26472770e+01 -6.21244152e+01 2 1.72009387e+02 7.11108186e+01 3.28904514e+01 | 1.72009387e+02 7.11108186e+01 3.28904514e+01 3 -1.42037655e+02 -1.04079563e+02 -5.06679278e+01 | -1.42037655e+02 -1.04079563e+02 -5.06679278e+01 4 -1.89706847e+02 6.56160215e+01 7.99018916e+01 | -1.89706847e+02 6.56160215e+01 7.99018916e+01 5 1.59735115e+02 -3.26472770e+01 -6.21244152e+01 | 1.59735115e+02 -3.26472770e+01 -6.21244152e+01 6 1.72009387e+02 7.11108186e+01 3.28904514e+01 | 1.72009387e+02 7.11108186e+01 3.28904514e+01 7 -1.42037655e+02 -1.04079563e+02 -5.06679278e+01 | -1.42037655e+02 -1.04079563e+02 -5.06679278e+01 8 -1.89706847e+02 6.56160215e+01 7.99018916e+01 | -1.89706847e+02 6.56160215e+01 7.99018916e+01 9 1.59735115e+02 -3.26472770e+01 -6.21244152e+01 | 1.59735115e+02 -3.26472770e+01 -6.21244152e+01 10 1.72009387e+02 7.11108186e+01 3.28904514e+01 | 1.72009387e+02 7.11108186e+01 3.28904514e+01 11 -1.42037655e+02 -1.04079563e+02 -5.06679278e+01 | -1.42037655e+02 -1.04079563e+02 -5.06679278e+01 12 -1.89706847e+02 6.56160215e+01 7.99018916e+01 | -1.89706847e+02 6.56160215e+01 7.99018916e+01 13 1.59735115e+02 -3.26472770e+01 -6.21244152e+01 | 1.59735115e+02 -3.26472770e+01 -6.21244152e+01 14 1.72009387e+02 7.11108186e+01 3.28904514e+01 | 1.72009387e+02 7.11108186e+01 3.28904514e+01 15 -1.42037655e+02 -1.04079563e+02 -5.06679278e+01 | -1.42037655e+02 -1.04079563e+02 -5.06679278e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-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)) = 294.913397372 2^p V(r_1,...,r_N) = 294.913397372 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 -8.22213565e+01 -9.39040243e+00 -7.53645684e+01 | -8.22213565e+01 -9.39040243e+00 -7.53645684e+01 1 8.73010256e+01 1.75022021e+01 -9.29045799e+01 | 8.73010256e+01 1.75022021e+01 -9.29045799e+01 2 7.93693607e+01 -1.47445501e+01 7.69243440e+01 | 7.93693607e+01 -1.47445501e+01 7.69243440e+01 3 -8.44490298e+01 6.63275046e+00 9.13448042e+01 | -8.44490298e+01 6.63275046e+00 9.13448042e+01 4 -8.22213565e+01 -9.39040243e+00 -7.53645684e+01 | -8.22213565e+01 -9.39040243e+00 -7.53645684e+01 5 8.73010256e+01 1.75022021e+01 -9.29045799e+01 | 8.73010256e+01 1.75022021e+01 -9.29045799e+01 6 7.93693607e+01 -1.47445501e+01 7.69243440e+01 | 7.93693607e+01 -1.47445501e+01 7.69243440e+01 7 -8.44490298e+01 6.63275046e+00 9.13448042e+01 | -8.44490298e+01 6.63275046e+00 9.13448042e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-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)) = 341.878022875 2^p V(r_1,...,r_N) = 341.878022875 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 -1.17224218e+02 -7.87371782e+01 -3.59722117e+01 | -1.17224218e+02 -7.87371782e+01 -3.59722117e+01 1 9.00950930e+01 6.90324150e+01 1.43388085e+01 | 9.00950930e+01 6.90324150e+01 1.43388085e+01 2 1.12099730e+02 -8.32150457e+01 4.10619812e+01 | 1.12099730e+02 -8.32150457e+01 4.10619812e+01 3 -8.49706052e+01 9.29198090e+01 -1.94285781e+01 | -8.49706052e+01 9.29198090e+01 -1.94285781e+01 4 -1.17224218e+02 -7.87371782e+01 -3.59722117e+01 | -1.17224218e+02 -7.87371782e+01 -3.59722117e+01 5 9.00950930e+01 6.90324150e+01 1.43388085e+01 | 9.00950930e+01 6.90324150e+01 1.43388085e+01 6 1.12099730e+02 -8.32150457e+01 4.10619812e+01 | 1.12099730e+02 -8.32150457e+01 4.10619812e+01 7 -8.49706052e+01 9.29198090e+01 -1.94285781e+01 | -8.49706052e+01 9.29198090e+01 -1.94285781e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-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)) = 24451.6234078 2^p V(r_1,...,r_N) = 24451.6234078 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 -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 | -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 1 1.36071385e+03 1.13295084e+03 -1.27977331e+03 | 1.36071385e+03 1.13295084e+03 -1.27977331e+03 2 4.08739585e+03 -4.65027142e+03 1.95372441e+03 | 4.08739585e+03 -4.65027142e+03 1.95372441e+03 3 -1.43187329e+03 4.06617179e+03 2.79274787e+03 | -1.43187329e+03 4.06617179e+03 2.79274787e+03 4 -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 | -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 5 1.36071385e+03 1.13295084e+03 -1.27977331e+03 | 1.36071385e+03 1.13295084e+03 -1.27977331e+03 6 4.08739585e+03 -4.65027142e+03 1.95372441e+03 | 4.08739585e+03 -4.65027142e+03 1.95372441e+03 7 -1.43187329e+03 4.06617179e+03 2.79274787e+03 | -1.43187329e+03 4.06617179e+03 2.79274787e+03 8 -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 | -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 9 1.36071385e+03 1.13295084e+03 -1.27977331e+03 | 1.36071385e+03 1.13295084e+03 -1.27977331e+03 10 4.08739585e+03 -4.65027142e+03 1.95372441e+03 | 4.08739585e+03 -4.65027142e+03 1.95372441e+03 11 -1.43187329e+03 4.06617179e+03 2.79274787e+03 | -1.43187329e+03 4.06617179e+03 2.79274787e+03 12 -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 | -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 13 1.36071385e+03 1.13295084e+03 -1.27977331e+03 | 1.36071385e+03 1.13295084e+03 -1.27977331e+03 14 4.08739585e+03 -4.65027142e+03 1.95372441e+03 | 4.08739585e+03 -4.65027142e+03 1.95372441e+03 15 -1.43187329e+03 4.06617179e+03 2.79274787e+03 | -1.43187329e+03 4.06617179e+03 2.79274787e+03 16 -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 | -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 17 1.36071385e+03 1.13295084e+03 -1.27977331e+03 | 1.36071385e+03 1.13295084e+03 -1.27977331e+03 18 4.08739585e+03 -4.65027142e+03 1.95372441e+03 | 4.08739585e+03 -4.65027142e+03 1.95372441e+03 19 -1.43187329e+03 4.06617179e+03 2.79274787e+03 | -1.43187329e+03 4.06617179e+03 2.79274787e+03 20 -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 | -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 21 1.36071385e+03 1.13295084e+03 -1.27977331e+03 | 1.36071385e+03 1.13295084e+03 -1.27977331e+03 22 4.08739585e+03 -4.65027142e+03 1.95372441e+03 | 4.08739585e+03 -4.65027142e+03 1.95372441e+03 23 -1.43187329e+03 4.06617179e+03 2.79274787e+03 | -1.43187329e+03 4.06617179e+03 2.79274787e+03 24 -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 | -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 25 1.36071385e+03 1.13295084e+03 -1.27977331e+03 | 1.36071385e+03 1.13295084e+03 -1.27977331e+03 26 4.08739585e+03 -4.65027142e+03 1.95372441e+03 | 4.08739585e+03 -4.65027142e+03 1.95372441e+03 27 -1.43187329e+03 4.06617179e+03 2.79274787e+03 | -1.43187329e+03 4.06617179e+03 2.79274787e+03 28 -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 | -4.01623640e+03 -5.48851213e+02 -3.46669896e+03 29 1.36071385e+03 1.13295084e+03 -1.27977331e+03 | 1.36071385e+03 1.13295084e+03 -1.27977331e+03 30 4.08739585e+03 -4.65027142e+03 1.95372441e+03 | 4.08739585e+03 -4.65027142e+03 1.95372441e+03 31 -1.43187329e+03 4.06617179e+03 2.79274787e+03 | -1.43187329e+03 4.06617179e+03 2.79274787e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-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)) = 1553.95139664 2^p V(r_1,...,r_N) = 1553.95139664 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 -7.76068847e+01 -6.23056071e+01 -1.58762965e+02 | -7.76068847e+01 -6.23056071e+01 -1.58762965e+02 1 5.28232732e+01 6.95132192e+01 -2.04308198e+02 | 5.28232732e+01 6.95132192e+01 -2.04308198e+02 2 4.43257219e+01 -4.28365294e+01 1.81138134e+02 | 4.43257219e+01 -4.28365294e+01 1.81138134e+02 3 -1.95421104e+01 3.56289173e+01 1.81933029e+02 | -1.95421104e+01 3.56289173e+01 1.81933029e+02 4 -7.76068847e+01 -6.23056071e+01 -1.58762965e+02 | -7.76068847e+01 -6.23056071e+01 -1.58762965e+02 5 5.28232732e+01 6.95132192e+01 -2.04308198e+02 | 5.28232732e+01 6.95132192e+01 -2.04308198e+02 6 4.43257219e+01 -4.28365294e+01 1.81138134e+02 | 4.43257219e+01 -4.28365294e+01 1.81138134e+02 7 -1.95421104e+01 3.56289173e+01 1.81933029e+02 | -1.95421104e+01 3.56289173e+01 1.81933029e+02 8 -7.76068847e+01 -6.23056071e+01 -1.58762965e+02 | -7.76068847e+01 -6.23056071e+01 -1.58762965e+02 9 5.28232732e+01 6.95132192e+01 -2.04308198e+02 | 5.28232732e+01 6.95132192e+01 -2.04308198e+02 10 4.43257219e+01 -4.28365294e+01 1.81138134e+02 | 4.43257219e+01 -4.28365294e+01 1.81138134e+02 11 -1.95421104e+01 3.56289173e+01 1.81933029e+02 | -1.95421104e+01 3.56289173e+01 1.81933029e+02 12 -7.76068847e+01 -6.23056071e+01 -1.58762965e+02 | -7.76068847e+01 -6.23056071e+01 -1.58762965e+02 13 5.28232732e+01 6.95132192e+01 -2.04308198e+02 | 5.28232732e+01 6.95132192e+01 -2.04308198e+02 14 4.43257219e+01 -4.28365294e+01 1.81138134e+02 | 4.43257219e+01 -4.28365294e+01 1.81138134e+02 15 -1.95421104e+01 3.56289173e+01 1.81933029e+02 | -1.95421104e+01 3.56289173e+01 1.81933029e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-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)) = 1298.87531868 2^p V(r_1,...,r_N) = 1298.87531868 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 -3.60412053e+01 -1.27935431e+02 -3.92291919e+01 | -3.60412053e+01 -1.27935431e+02 -3.92291919e+01 1 4.67498211e+01 1.38442904e+02 4.51652359e+01 | 4.67498211e+01 1.38442904e+02 4.51652359e+01 2 3.44171438e+01 -1.42970427e+02 4.69787200e+01 | 3.44171438e+01 -1.42970427e+02 4.69787200e+01 3 -4.51257596e+01 1.32462954e+02 -5.29147640e+01 | -4.51257596e+01 1.32462954e+02 -5.29147640e+01 4 -3.60412053e+01 -1.27935431e+02 -3.92291919e+01 | -3.60412053e+01 -1.27935431e+02 -3.92291919e+01 5 4.67498211e+01 1.38442904e+02 4.51652359e+01 | 4.67498211e+01 1.38442904e+02 4.51652359e+01 6 3.44171438e+01 -1.42970427e+02 4.69787200e+01 | 3.44171438e+01 -1.42970427e+02 4.69787200e+01 7 -4.51257596e+01 1.32462954e+02 -5.29147640e+01 | -4.51257596e+01 1.32462954e+02 -5.29147640e+01 8 -3.60412053e+01 -1.27935431e+02 -3.92291919e+01 | -3.60412053e+01 -1.27935431e+02 -3.92291919e+01 9 4.67498211e+01 1.38442904e+02 4.51652359e+01 | 4.67498211e+01 1.38442904e+02 4.51652359e+01 10 3.44171438e+01 -1.42970427e+02 4.69787200e+01 | 3.44171438e+01 -1.42970427e+02 4.69787200e+01 11 -4.51257596e+01 1.32462954e+02 -5.29147640e+01 | -4.51257596e+01 1.32462954e+02 -5.29147640e+01 12 -3.60412053e+01 -1.27935431e+02 -3.92291919e+01 | -3.60412053e+01 -1.27935431e+02 -3.92291919e+01 13 4.67498211e+01 1.38442904e+02 4.51652359e+01 | 4.67498211e+01 1.38442904e+02 4.51652359e+01 14 3.44171438e+01 -1.42970427e+02 4.69787200e+01 | 3.44171438e+01 -1.42970427e+02 4.69787200e+01 15 -4.51257596e+01 1.32462954e+02 -5.29147640e+01 | -4.51257596e+01 1.32462954e+02 -5.29147640e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-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)) = 456.003299224 2^p V(r_1,...,r_N) = 456.003299224 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 -3.42102640e+01 -1.09460256e+02 -1.19209906e+02 | -3.42102640e+01 -1.09460256e+02 -1.19209906e+02 1 4.16681880e+01 1.38935826e+02 -1.26705457e+02 | 4.16681880e+01 1.38935826e+02 -1.26705457e+02 2 3.48166452e+01 -1.29652578e+02 1.10518577e+02 | 3.48166452e+01 -1.29652578e+02 1.10518577e+02 3 -4.22745692e+01 1.00177008e+02 1.35396786e+02 | -4.22745692e+01 1.00177008e+02 1.35396786e+02 4 -3.42102640e+01 -1.09460256e+02 -1.19209906e+02 | -3.42102640e+01 -1.09460256e+02 -1.19209906e+02 5 4.16681880e+01 1.38935826e+02 -1.26705457e+02 | 4.16681880e+01 1.38935826e+02 -1.26705457e+02 6 3.48166452e+01 -1.29652578e+02 1.10518577e+02 | 3.48166452e+01 -1.29652578e+02 1.10518577e+02 7 -4.22745692e+01 1.00177008e+02 1.35396786e+02 | -4.22745692e+01 1.00177008e+02 1.35396786e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-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)) = 1365.20007916 2^p V(r_1,...,r_N) = 1365.20007916 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 -1.44270784e+02 -5.09472795e+01 5.37007806e+01 | -1.44270784e+02 -5.09472795e+01 5.37007806e+01 1 1.58201188e+02 -4.00966428e+00 4.20199670e+01 | 1.58201188e+02 -4.00966428e+00 4.20199670e+01 2 1.42790110e+02 2.35454207e+01 -6.40078026e+01 | 1.42790110e+02 2.35454207e+01 -6.40078026e+01 3 -1.56720514e+02 3.14115231e+01 -3.17129450e+01 | -1.56720514e+02 3.14115231e+01 -3.17129450e+01 4 -1.44270784e+02 -5.09472795e+01 5.37007806e+01 | -1.44270784e+02 -5.09472795e+01 5.37007806e+01 5 1.58201188e+02 -4.00966428e+00 4.20199670e+01 | 1.58201188e+02 -4.00966428e+00 4.20199670e+01 6 1.42790110e+02 2.35454207e+01 -6.40078026e+01 | 1.42790110e+02 2.35454207e+01 -6.40078026e+01 7 -1.56720514e+02 3.14115231e+01 -3.17129450e+01 | -1.56720514e+02 3.14115231e+01 -3.17129450e+01 8 -1.44270784e+02 -5.09472795e+01 5.37007806e+01 | -1.44270784e+02 -5.09472795e+01 5.37007806e+01 9 1.58201188e+02 -4.00966428e+00 4.20199670e+01 | 1.58201188e+02 -4.00966428e+00 4.20199670e+01 10 1.42790110e+02 2.35454207e+01 -6.40078026e+01 | 1.42790110e+02 2.35454207e+01 -6.40078026e+01 11 -1.56720514e+02 3.14115231e+01 -3.17129450e+01 | -1.56720514e+02 3.14115231e+01 -3.17129450e+01 12 -1.44270784e+02 -5.09472795e+01 5.37007806e+01 | -1.44270784e+02 -5.09472795e+01 5.37007806e+01 13 1.58201188e+02 -4.00966428e+00 4.20199670e+01 | 1.58201188e+02 -4.00966428e+00 4.20199670e+01 14 1.42790110e+02 2.35454207e+01 -6.40078026e+01 | 1.42790110e+02 2.35454207e+01 -6.40078026e+01 15 -1.56720514e+02 3.14115231e+01 -3.17129450e+01 | -1.56720514e+02 3.14115231e+01 -3.17129450e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-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)) = 285.493978651 2^p V(r_1,...,r_N) = 285.493978651 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 -7.81574264e+01 2.44065699e+01 -7.89032778e+01 | -7.81574264e+01 2.44065699e+01 -7.89032778e+01 1 8.35778749e+01 -1.72442137e+01 -8.74825375e+01 | 8.35778749e+01 -1.72442137e+01 -8.74825375e+01 2 8.55122910e+01 2.52698191e+01 7.25947599e+01 | 8.55122910e+01 2.52698191e+01 7.25947599e+01 3 -9.09327395e+01 -3.24321753e+01 9.37910554e+01 | -9.09327395e+01 -3.24321753e+01 9.37910554e+01 4 -7.81574264e+01 2.44065699e+01 -7.89032778e+01 | -7.81574264e+01 2.44065699e+01 -7.89032778e+01 5 8.35778749e+01 -1.72442137e+01 -8.74825375e+01 | 8.35778749e+01 -1.72442137e+01 -8.74825375e+01 6 8.55122910e+01 2.52698191e+01 7.25947599e+01 | 8.55122910e+01 2.52698191e+01 7.25947599e+01 7 -9.09327395e+01 -3.24321753e+01 9.37910554e+01 | -9.09327395e+01 -3.24321753e+01 9.37910554e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-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)) = 379.600463786 2^p V(r_1,...,r_N) = 379.600463786 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 -9.33551259e+01 -1.39084038e+02 -6.16843988e+01 | -9.33551259e+01 -1.39084038e+02 -6.16843988e+01 1 1.10287185e+02 8.84050156e+01 -3.24208650e+01 | 1.10287185e+02 8.84050156e+01 -3.24208650e+01 2 9.48727998e+01 -9.73323654e+01 2.10169700e+01 | 9.48727998e+01 -9.73323654e+01 2.10169700e+01 3 -1.11804859e+02 1.48011388e+02 7.30882938e+01 | -1.11804859e+02 1.48011388e+02 7.30882938e+01 4 -9.33551259e+01 -1.39084038e+02 -6.16843988e+01 | -9.33551259e+01 -1.39084038e+02 -6.16843988e+01 5 1.10287185e+02 8.84050156e+01 -3.24208650e+01 | 1.10287185e+02 8.84050156e+01 -3.24208650e+01 6 9.48727998e+01 -9.73323654e+01 2.10169700e+01 | 9.48727998e+01 -9.73323654e+01 2.10169700e+01 7 -1.11804859e+02 1.48011388e+02 7.30882938e+01 | -1.11804859e+02 1.48011388e+02 7.30882938e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTT (Configuration in file "config-Te-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)) = 15977.548068 2^p V(r_1,...,r_N) = 15977.548068 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 -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 | -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 1 7.53092374e+02 1.26483190e+03 -1.60690209e+03 | 7.53092374e+02 1.26483190e+03 -1.60690209e+03 2 1.44135191e+03 -1.42944384e+03 1.16704838e+03 | 1.44135191e+03 -1.42944384e+03 1.16704838e+03 3 -1.36432629e+03 8.59000215e+02 1.15284842e+03 | -1.36432629e+03 8.59000215e+02 1.15284842e+03 4 -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 | -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 5 7.53092374e+02 1.26483190e+03 -1.60690209e+03 | 7.53092374e+02 1.26483190e+03 -1.60690209e+03 6 1.44135191e+03 -1.42944384e+03 1.16704838e+03 | 1.44135191e+03 -1.42944384e+03 1.16704838e+03 7 -1.36432629e+03 8.59000215e+02 1.15284842e+03 | -1.36432629e+03 8.59000215e+02 1.15284842e+03 8 -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 | -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 9 7.53092374e+02 1.26483190e+03 -1.60690209e+03 | 7.53092374e+02 1.26483190e+03 -1.60690209e+03 10 1.44135191e+03 -1.42944384e+03 1.16704838e+03 | 1.44135191e+03 -1.42944384e+03 1.16704838e+03 11 -1.36432629e+03 8.59000215e+02 1.15284842e+03 | -1.36432629e+03 8.59000215e+02 1.15284842e+03 12 -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 | -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 13 7.53092374e+02 1.26483190e+03 -1.60690209e+03 | 7.53092374e+02 1.26483190e+03 -1.60690209e+03 14 1.44135191e+03 -1.42944384e+03 1.16704838e+03 | 1.44135191e+03 -1.42944384e+03 1.16704838e+03 15 -1.36432629e+03 8.59000215e+02 1.15284842e+03 | -1.36432629e+03 8.59000215e+02 1.15284842e+03 16 -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 | -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 17 7.53092374e+02 1.26483190e+03 -1.60690209e+03 | 7.53092374e+02 1.26483190e+03 -1.60690209e+03 18 1.44135191e+03 -1.42944384e+03 1.16704838e+03 | 1.44135191e+03 -1.42944384e+03 1.16704838e+03 19 -1.36432629e+03 8.59000215e+02 1.15284842e+03 | -1.36432629e+03 8.59000215e+02 1.15284842e+03 20 -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 | -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 21 7.53092374e+02 1.26483190e+03 -1.60690209e+03 | 7.53092374e+02 1.26483190e+03 -1.60690209e+03 22 1.44135191e+03 -1.42944384e+03 1.16704838e+03 | 1.44135191e+03 -1.42944384e+03 1.16704838e+03 23 -1.36432629e+03 8.59000215e+02 1.15284842e+03 | -1.36432629e+03 8.59000215e+02 1.15284842e+03 24 -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 | -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 25 7.53092374e+02 1.26483190e+03 -1.60690209e+03 | 7.53092374e+02 1.26483190e+03 -1.60690209e+03 26 1.44135191e+03 -1.42944384e+03 1.16704838e+03 | 1.44135191e+03 -1.42944384e+03 1.16704838e+03 27 -1.36432629e+03 8.59000215e+02 1.15284842e+03 | -1.36432629e+03 8.59000215e+02 1.15284842e+03 28 -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 | -8.30117998e+02 -6.94388277e+02 -7.12994710e+02 29 7.53092374e+02 1.26483190e+03 -1.60690209e+03 | 7.53092374e+02 1.26483190e+03 -1.60690209e+03 30 1.44135191e+03 -1.42944384e+03 1.16704838e+03 | 1.44135191e+03 -1.42944384e+03 1.16704838e+03 31 -1.36432629e+03 8.59000215e+02 1.15284842e+03 | -1.36432629e+03 8.59000215e+02 1.15284842e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTF (Configuration in file "config-Te-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)) = 1568.82557025 2^p V(r_1,...,r_N) = 1568.82557025 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 -3.51662850e+01 -5.47758333e+01 -1.42304900e+02 | -3.51662850e+01 -5.47758333e+01 -1.42304900e+02 1 1.99398367e+01 4.49880856e+01 -1.59330511e+02 | 1.99398367e+01 4.49880856e+01 -1.59330511e+02 2 -5.32047845e+01 -7.15648599e+01 1.56162115e+02 | -5.32047845e+01 -7.15648599e+01 1.56162115e+02 3 6.84312328e+01 8.13526075e+01 1.45473295e+02 | 6.84312328e+01 8.13526075e+01 1.45473295e+02 4 -3.51662850e+01 -5.47758333e+01 -1.42304900e+02 | -3.51662850e+01 -5.47758333e+01 -1.42304900e+02 5 1.99398367e+01 4.49880856e+01 -1.59330511e+02 | 1.99398367e+01 4.49880856e+01 -1.59330511e+02 6 -5.32047845e+01 -7.15648599e+01 1.56162115e+02 | -5.32047845e+01 -7.15648599e+01 1.56162115e+02 7 6.84312328e+01 8.13526075e+01 1.45473295e+02 | 6.84312328e+01 8.13526075e+01 1.45473295e+02 8 -3.51662850e+01 -5.47758333e+01 -1.42304900e+02 | -3.51662850e+01 -5.47758333e+01 -1.42304900e+02 9 1.99398367e+01 4.49880856e+01 -1.59330511e+02 | 1.99398367e+01 4.49880856e+01 -1.59330511e+02 10 -5.32047845e+01 -7.15648599e+01 1.56162115e+02 | -5.32047845e+01 -7.15648599e+01 1.56162115e+02 11 6.84312328e+01 8.13526075e+01 1.45473295e+02 | 6.84312328e+01 8.13526075e+01 1.45473295e+02 12 -3.51662850e+01 -5.47758333e+01 -1.42304900e+02 | -3.51662850e+01 -5.47758333e+01 -1.42304900e+02 13 1.99398367e+01 4.49880856e+01 -1.59330511e+02 | 1.99398367e+01 4.49880856e+01 -1.59330511e+02 14 -5.32047845e+01 -7.15648599e+01 1.56162115e+02 | -5.32047845e+01 -7.15648599e+01 1.56162115e+02 15 6.84312328e+01 8.13526075e+01 1.45473295e+02 | 6.84312328e+01 8.13526075e+01 1.45473295e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFT (Configuration in file "config-Te-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)) = 1819.44271702 2^p V(r_1,...,r_N) = 1819.44271702 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 -4.96004631e+01 -1.91517370e+02 -4.62233411e+01 | -4.96004631e+01 -1.91517370e+02 -4.62233411e+01 1 1.87746718e+01 1.97157517e+02 -4.20105590e+01 | 1.87746718e+01 1.97157517e+02 -4.20105590e+01 2 5.49037661e+00 -1.88701803e+02 7.19031946e+01 | 5.49037661e+00 -1.88701803e+02 7.19031946e+01 3 2.53354146e+01 1.83061655e+02 1.63307054e+01 | 2.53354146e+01 1.83061655e+02 1.63307054e+01 4 -4.96004631e+01 -1.91517370e+02 -4.62233411e+01 | -4.96004631e+01 -1.91517370e+02 -4.62233411e+01 5 1.87746718e+01 1.97157517e+02 -4.20105590e+01 | 1.87746718e+01 1.97157517e+02 -4.20105590e+01 6 5.49037661e+00 -1.88701803e+02 7.19031946e+01 | 5.49037661e+00 -1.88701803e+02 7.19031946e+01 7 2.53354146e+01 1.83061655e+02 1.63307054e+01 | 2.53354146e+01 1.83061655e+02 1.63307054e+01 8 -4.96004631e+01 -1.91517370e+02 -4.62233411e+01 | -4.96004631e+01 -1.91517370e+02 -4.62233411e+01 9 1.87746718e+01 1.97157517e+02 -4.20105590e+01 | 1.87746718e+01 1.97157517e+02 -4.20105590e+01 10 5.49037661e+00 -1.88701803e+02 7.19031946e+01 | 5.49037661e+00 -1.88701803e+02 7.19031946e+01 11 2.53354146e+01 1.83061655e+02 1.63307054e+01 | 2.53354146e+01 1.83061655e+02 1.63307054e+01 12 -4.96004631e+01 -1.91517370e+02 -4.62233411e+01 | -4.96004631e+01 -1.91517370e+02 -4.62233411e+01 13 1.87746718e+01 1.97157517e+02 -4.20105590e+01 | 1.87746718e+01 1.97157517e+02 -4.20105590e+01 14 5.49037661e+00 -1.88701803e+02 7.19031946e+01 | 5.49037661e+00 -1.88701803e+02 7.19031946e+01 15 2.53354146e+01 1.83061655e+02 1.63307054e+01 | 2.53354146e+01 1.83061655e+02 1.63307054e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFF (Configuration in file "config-Te-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)) = 543.980161697 2^p V(r_1,...,r_N) = 543.980161697 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 -7.37798441e+01 -1.23088014e+02 -1.41391169e+02 | -7.37798441e+01 -1.23088014e+02 -1.41391169e+02 1 2.78229158e+01 1.22824678e+02 -1.44935103e+02 | 2.78229158e+01 1.22824678e+02 -1.44935103e+02 2 7.32104137e+01 -1.09180573e+02 1.68563037e+02 | 7.32104137e+01 -1.09180573e+02 1.68563037e+02 3 -2.72534854e+01 1.09443909e+02 1.17763236e+02 | -2.72534854e+01 1.09443909e+02 1.17763236e+02 4 -7.37798441e+01 -1.23088014e+02 -1.41391169e+02 | -7.37798441e+01 -1.23088014e+02 -1.41391169e+02 5 2.78229158e+01 1.22824678e+02 -1.44935103e+02 | 2.78229158e+01 1.22824678e+02 -1.44935103e+02 6 7.32104137e+01 -1.09180573e+02 1.68563037e+02 | 7.32104137e+01 -1.09180573e+02 1.68563037e+02 7 -2.72534854e+01 1.09443909e+02 1.17763236e+02 | -2.72534854e+01 1.09443909e+02 1.17763236e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTT (Configuration in file "config-Te-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)) = 1513.49557253 2^p V(r_1,...,r_N) = 1513.49557253 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 -1.57813378e+02 6.78744739e+01 -8.92307053e+01 | -1.57813378e+02 6.78744739e+01 -8.92307053e+01 1 1.36120141e+02 -1.98979809e+01 6.13489520e+01 | 1.36120141e+02 -1.98979809e+01 6.13489520e+01 2 1.38389102e+02 4.29953618e+01 -5.17859376e+01 | 1.38389102e+02 4.29953618e+01 -5.17859376e+01 3 -1.16695865e+02 -9.09718548e+01 7.96676909e+01 | -1.16695865e+02 -9.09718548e+01 7.96676909e+01 4 -1.57813378e+02 6.78744739e+01 -8.92307053e+01 | -1.57813378e+02 6.78744739e+01 -8.92307053e+01 5 1.36120141e+02 -1.98979809e+01 6.13489520e+01 | 1.36120141e+02 -1.98979809e+01 6.13489520e+01 6 1.38389102e+02 4.29953618e+01 -5.17859376e+01 | 1.38389102e+02 4.29953618e+01 -5.17859376e+01 7 -1.16695865e+02 -9.09718548e+01 7.96676909e+01 | -1.16695865e+02 -9.09718548e+01 7.96676909e+01 8 -1.57813378e+02 6.78744739e+01 -8.92307053e+01 | -1.57813378e+02 6.78744739e+01 -8.92307053e+01 9 1.36120141e+02 -1.98979809e+01 6.13489520e+01 | 1.36120141e+02 -1.98979809e+01 6.13489520e+01 10 1.38389102e+02 4.29953618e+01 -5.17859376e+01 | 1.38389102e+02 4.29953618e+01 -5.17859376e+01 11 -1.16695865e+02 -9.09718548e+01 7.96676909e+01 | -1.16695865e+02 -9.09718548e+01 7.96676909e+01 12 -1.57813378e+02 6.78744739e+01 -8.92307053e+01 | -1.57813378e+02 6.78744739e+01 -8.92307053e+01 13 1.36120141e+02 -1.98979809e+01 6.13489520e+01 | 1.36120141e+02 -1.98979809e+01 6.13489520e+01 14 1.38389102e+02 4.29953618e+01 -5.17859376e+01 | 1.38389102e+02 4.29953618e+01 -5.17859376e+01 15 -1.16695865e+02 -9.09718548e+01 7.96676909e+01 | -1.16695865e+02 -9.09718548e+01 7.96676909e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTF (Configuration in file "config-Te-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)) = 350.417968393 2^p V(r_1,...,r_N) = 350.417968393 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 -8.12389235e+01 -2.35638495e+01 -9.01853697e+01 | -8.12389235e+01 -2.35638495e+01 -9.01853697e+01 1 9.29119789e+01 3.10101713e+01 -8.44242102e+01 | 9.29119789e+01 3.10101713e+01 -8.44242102e+01 2 8.32044334e+01 -2.35140157e+01 8.94831397e+01 | 8.32044334e+01 -2.35140157e+01 8.94831397e+01 3 -9.48774888e+01 1.60676938e+01 8.51264402e+01 | -9.48774888e+01 1.60676938e+01 8.51264402e+01 4 -8.12389235e+01 -2.35638495e+01 -9.01853697e+01 | -8.12389235e+01 -2.35638495e+01 -9.01853697e+01 5 9.29119789e+01 3.10101713e+01 -8.44242102e+01 | 9.29119789e+01 3.10101713e+01 -8.44242102e+01 6 8.32044334e+01 -2.35140157e+01 8.94831397e+01 | 8.32044334e+01 -2.35140157e+01 8.94831397e+01 7 -9.48774888e+01 1.60676938e+01 8.51264402e+01 | -9.48774888e+01 1.60676938e+01 8.51264402e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FFT (Configuration in file "config-Te-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)) = 575.85009905 2^p V(r_1,...,r_N) = 575.85009905 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 -1.32207363e+02 -1.16949209e+02 5.76097579e+01 | -1.32207363e+02 -1.16949209e+02 5.76097579e+01 1 2.25476736e+02 1.03573808e+02 1.49473058e+02 | 2.25476736e+02 1.03573808e+02 1.49473058e+02 2 1.44961353e+02 -1.15603145e+02 -7.82149462e+01 | 1.44961353e+02 -1.15603145e+02 -7.82149462e+01 3 -2.38230726e+02 1.28978546e+02 -1.28867869e+02 | -2.38230726e+02 1.28978546e+02 -1.28867869e+02 4 -1.32207363e+02 -1.16949209e+02 5.76097579e+01 | -1.32207363e+02 -1.16949209e+02 5.76097579e+01 5 2.25476736e+02 1.03573808e+02 1.49473058e+02 | 2.25476736e+02 1.03573808e+02 1.49473058e+02 6 1.44961353e+02 -1.15603145e+02 -7.82149462e+01 | 1.44961353e+02 -1.15603145e+02 -7.82149462e+01 7 -2.38230726e+02 1.28978546e+02 -1.28867869e+02 | -2.38230726e+02 1.28978546e+02 -1.28867869e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 6365.05407802 2^p V(r_1,...,r_N) = 6365.05407802 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 -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 | -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 1 2.18188211e+03 2.51115132e+03 -2.49423615e+02 | 2.18188211e+03 2.51115132e+03 -2.49423615e+02 2 2.32471993e+02 -1.51416654e+02 2.71910764e+02 | 2.32471993e+02 -1.51416654e+02 2.71910764e+02 3 -2.30010051e+02 1.79844900e+02 2.48489069e+02 | -2.30010051e+02 1.79844900e+02 2.48489069e+02 4 -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 | -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 5 2.18188211e+03 2.51115132e+03 -2.49423615e+02 | 2.18188211e+03 2.51115132e+03 -2.49423615e+02 6 2.32471993e+02 -1.51416654e+02 2.71910764e+02 | 2.32471993e+02 -1.51416654e+02 2.71910764e+02 7 -2.30010051e+02 1.79844900e+02 2.48489069e+02 | -2.30010051e+02 1.79844900e+02 2.48489069e+02 8 -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 | -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 9 2.18188211e+03 2.51115132e+03 -2.49423615e+02 | 2.18188211e+03 2.51115132e+03 -2.49423615e+02 10 2.32471993e+02 -1.51416654e+02 2.71910764e+02 | 2.32471993e+02 -1.51416654e+02 2.71910764e+02 11 -2.30010051e+02 1.79844900e+02 2.48489069e+02 | -2.30010051e+02 1.79844900e+02 2.48489069e+02 12 -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 | -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 13 2.18188211e+03 2.51115132e+03 -2.49423615e+02 | 2.18188211e+03 2.51115132e+03 -2.49423615e+02 14 2.32471993e+02 -1.51416654e+02 2.71910764e+02 | 2.32471993e+02 -1.51416654e+02 2.71910764e+02 15 -2.30010051e+02 1.79844900e+02 2.48489069e+02 | -2.30010051e+02 1.79844900e+02 2.48489069e+02 16 -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 | -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 17 2.18188211e+03 2.51115132e+03 -2.49423615e+02 | 2.18188211e+03 2.51115132e+03 -2.49423615e+02 18 2.32471993e+02 -1.51416654e+02 2.71910764e+02 | 2.32471993e+02 -1.51416654e+02 2.71910764e+02 19 -2.30010051e+02 1.79844900e+02 2.48489069e+02 | -2.30010051e+02 1.79844900e+02 2.48489069e+02 20 -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 | -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 21 2.18188211e+03 2.51115132e+03 -2.49423615e+02 | 2.18188211e+03 2.51115132e+03 -2.49423615e+02 22 2.32471993e+02 -1.51416654e+02 2.71910764e+02 | 2.32471993e+02 -1.51416654e+02 2.71910764e+02 23 -2.30010051e+02 1.79844900e+02 2.48489069e+02 | -2.30010051e+02 1.79844900e+02 2.48489069e+02 24 -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 | -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 25 2.18188211e+03 2.51115132e+03 -2.49423615e+02 | 2.18188211e+03 2.51115132e+03 -2.49423615e+02 26 2.32471993e+02 -1.51416654e+02 2.71910764e+02 | 2.32471993e+02 -1.51416654e+02 2.71910764e+02 27 -2.30010051e+02 1.79844900e+02 2.48489069e+02 | -2.30010051e+02 1.79844900e+02 2.48489069e+02 28 -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 | -2.18434405e+03 -2.53957957e+03 -2.70976218e+02 29 2.18188211e+03 2.51115132e+03 -2.49423615e+02 | 2.18188211e+03 2.51115132e+03 -2.49423615e+02 30 2.32471993e+02 -1.51416654e+02 2.71910764e+02 | 2.32471993e+02 -1.51416654e+02 2.71910764e+02 31 -2.30010051e+02 1.79844900e+02 2.48489069e+02 | -2.30010051e+02 1.79844900e+02 2.48489069e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 253.187792495 2^p V(r_1,...,r_N) = 253.187792495 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 2.74131462e+00 -9.79609182e+00 -4.11856208e+01 | 2.74131462e+00 -9.79609182e+00 -4.11856208e+01 1 -1.62507379e+00 8.36995242e+00 -4.79245142e+01 | -1.62507379e+00 8.36995242e+00 -4.79245142e+01 2 -2.53666599e+00 -5.22894364e+00 4.74906079e+01 | -2.53666599e+00 -5.22894364e+00 4.74906079e+01 3 1.42042516e+00 6.65508303e+00 4.16195272e+01 | 1.42042516e+00 6.65508303e+00 4.16195272e+01 4 2.74131462e+00 -9.79609182e+00 -4.11856208e+01 | 2.74131462e+00 -9.79609182e+00 -4.11856208e+01 5 -1.62507379e+00 8.36995242e+00 -4.79245142e+01 | -1.62507379e+00 8.36995242e+00 -4.79245142e+01 6 -2.53666599e+00 -5.22894364e+00 4.74906079e+01 | -2.53666599e+00 -5.22894364e+00 4.74906079e+01 7 1.42042516e+00 6.65508303e+00 4.16195272e+01 | 1.42042516e+00 6.65508303e+00 4.16195272e+01 8 2.74131462e+00 -9.79609182e+00 -4.11856208e+01 | 2.74131462e+00 -9.79609182e+00 -4.11856208e+01 9 -1.62507379e+00 8.36995242e+00 -4.79245142e+01 | -1.62507379e+00 8.36995242e+00 -4.79245142e+01 10 -2.53666599e+00 -5.22894364e+00 4.74906079e+01 | -2.53666599e+00 -5.22894364e+00 4.74906079e+01 11 1.42042516e+00 6.65508303e+00 4.16195272e+01 | 1.42042516e+00 6.65508303e+00 4.16195272e+01 12 2.74131462e+00 -9.79609182e+00 -4.11856208e+01 | 2.74131462e+00 -9.79609182e+00 -4.11856208e+01 13 -1.62507379e+00 8.36995242e+00 -4.79245142e+01 | -1.62507379e+00 8.36995242e+00 -4.79245142e+01 14 -2.53666599e+00 -5.22894364e+00 4.74906079e+01 | -2.53666599e+00 -5.22894364e+00 4.74906079e+01 15 1.42042516e+00 6.65508303e+00 4.16195272e+01 | 1.42042516e+00 6.65508303e+00 4.16195272e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 163.671317213 2^p V(r_1,...,r_N) = 163.671317213 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 5.46965509e+00 -3.11199505e+01 7.87938916e+00 | 5.46965509e+00 -3.11199505e+01 7.87938916e+00 1 -1.29097086e+01 2.76672154e+01 1.93347816e+01 | -1.29097086e+01 2.76672154e+01 1.93347816e+01 2 -4.40951913e+00 -3.08186399e+01 -9.06476836e+00 | -4.40951913e+00 -3.08186399e+01 -9.06476836e+00 3 1.18495727e+01 3.42713751e+01 -1.81494024e+01 | 1.18495727e+01 3.42713751e+01 -1.81494024e+01 4 5.46965509e+00 -3.11199505e+01 7.87938916e+00 | 5.46965509e+00 -3.11199505e+01 7.87938916e+00 5 -1.29097086e+01 2.76672154e+01 1.93347816e+01 | -1.29097086e+01 2.76672154e+01 1.93347816e+01 6 -4.40951913e+00 -3.08186399e+01 -9.06476836e+00 | -4.40951913e+00 -3.08186399e+01 -9.06476836e+00 7 1.18495727e+01 3.42713751e+01 -1.81494024e+01 | 1.18495727e+01 3.42713751e+01 -1.81494024e+01 8 5.46965509e+00 -3.11199505e+01 7.87938916e+00 | 5.46965509e+00 -3.11199505e+01 7.87938916e+00 9 -1.29097086e+01 2.76672154e+01 1.93347816e+01 | -1.29097086e+01 2.76672154e+01 1.93347816e+01 10 -4.40951913e+00 -3.08186399e+01 -9.06476836e+00 | -4.40951913e+00 -3.08186399e+01 -9.06476836e+00 11 1.18495727e+01 3.42713751e+01 -1.81494024e+01 | 1.18495727e+01 3.42713751e+01 -1.81494024e+01 12 5.46965509e+00 -3.11199505e+01 7.87938916e+00 | 5.46965509e+00 -3.11199505e+01 7.87938916e+00 13 -1.29097086e+01 2.76672154e+01 1.93347816e+01 | -1.29097086e+01 2.76672154e+01 1.93347816e+01 14 -4.40951913e+00 -3.08186399e+01 -9.06476836e+00 | -4.40951913e+00 -3.08186399e+01 -9.06476836e+00 15 1.18495727e+01 3.42713751e+01 -1.81494024e+01 | 1.18495727e+01 3.42713751e+01 -1.81494024e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 70.620093827 2^p V(r_1,...,r_N) = 70.620093827 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 1.31008185e+01 -2.61293917e+01 -3.40403554e+01 | 1.31008185e+01 -2.61293917e+01 -3.40403554e+01 1 -1.19655286e+00 2.55577704e+01 -2.60035562e+01 | -1.19655286e+00 2.55577704e+01 -2.60035562e+01 2 1.80994925e-01 -3.09158552e+01 3.18107845e+01 | 1.80994925e-01 -3.09158552e+01 3.18107845e+01 3 -1.20852605e+01 3.14874765e+01 2.82331271e+01 | -1.20852605e+01 3.14874765e+01 2.82331271e+01 4 1.31008185e+01 -2.61293917e+01 -3.40403554e+01 | 1.31008185e+01 -2.61293917e+01 -3.40403554e+01 5 -1.19655286e+00 2.55577704e+01 -2.60035562e+01 | -1.19655286e+00 2.55577704e+01 -2.60035562e+01 6 1.80994925e-01 -3.09158552e+01 3.18107845e+01 | 1.80994925e-01 -3.09158552e+01 3.18107845e+01 7 -1.20852605e+01 3.14874765e+01 2.82331271e+01 | -1.20852605e+01 3.14874765e+01 2.82331271e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 129.267030298 2^p V(r_1,...,r_N) = 129.267030298 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 -2.64573179e+01 -1.00155832e+01 8.56417062e+00 | -2.64573179e+01 -1.00155832e+01 8.56417062e+00 1 2.52365323e+01 -2.35723350e+00 4.08866056e+00 | 2.52365323e+01 -2.35723350e+00 4.08866056e+00 2 2.73583653e+01 1.59513878e+00 -3.05336003e+00 | 2.73583653e+01 1.59513878e+00 -3.05336003e+00 3 -2.61375797e+01 1.07776779e+01 -9.59947114e+00 | -2.61375797e+01 1.07776779e+01 -9.59947114e+00 4 -2.64573179e+01 -1.00155832e+01 8.56417062e+00 | -2.64573179e+01 -1.00155832e+01 8.56417062e+00 5 2.52365323e+01 -2.35723350e+00 4.08866056e+00 | 2.52365323e+01 -2.35723350e+00 4.08866056e+00 6 2.73583653e+01 1.59513878e+00 -3.05336003e+00 | 2.73583653e+01 1.59513878e+00 -3.05336003e+00 7 -2.61375797e+01 1.07776779e+01 -9.59947114e+00 | -2.61375797e+01 1.07776779e+01 -9.59947114e+00 8 -2.64573179e+01 -1.00155832e+01 8.56417062e+00 | -2.64573179e+01 -1.00155832e+01 8.56417062e+00 9 2.52365323e+01 -2.35723350e+00 4.08866056e+00 | 2.52365323e+01 -2.35723350e+00 4.08866056e+00 10 2.73583653e+01 1.59513878e+00 -3.05336003e+00 | 2.73583653e+01 1.59513878e+00 -3.05336003e+00 11 -2.61375797e+01 1.07776779e+01 -9.59947114e+00 | -2.61375797e+01 1.07776779e+01 -9.59947114e+00 12 -2.64573179e+01 -1.00155832e+01 8.56417062e+00 | -2.64573179e+01 -1.00155832e+01 8.56417062e+00 13 2.52365323e+01 -2.35723350e+00 4.08866056e+00 | 2.52365323e+01 -2.35723350e+00 4.08866056e+00 14 2.73583653e+01 1.59513878e+00 -3.05336003e+00 | 2.73583653e+01 1.59513878e+00 -3.05336003e+00 15 -2.61375797e+01 1.07776779e+01 -9.59947114e+00 | -2.61375797e+01 1.07776779e+01 -9.59947114e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 56.4967983801 2^p V(r_1,...,r_N) = 56.4967983801 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 -2.29768279e+01 -3.35546072e+00 -2.12359154e+01 | -2.29768279e+01 -3.35546072e+00 -2.12359154e+01 1 2.19173526e+01 1.29216599e+01 -3.09974240e+01 | 2.19173526e+01 1.29216599e+01 -3.09974240e+01 2 2.55362922e+01 -1.60191403e+01 2.88993636e+01 | 2.55362922e+01 -1.60191403e+01 2.88993636e+01 3 -2.44768169e+01 6.45294111e+00 2.33339757e+01 | -2.44768169e+01 6.45294111e+00 2.33339757e+01 4 -2.29768279e+01 -3.35546072e+00 -2.12359154e+01 | -2.29768279e+01 -3.35546072e+00 -2.12359154e+01 5 2.19173526e+01 1.29216599e+01 -3.09974240e+01 | 2.19173526e+01 1.29216599e+01 -3.09974240e+01 6 2.55362922e+01 -1.60191403e+01 2.88993636e+01 | 2.55362922e+01 -1.60191403e+01 2.88993636e+01 7 -2.44768169e+01 6.45294111e+00 2.33339757e+01 | -2.44768169e+01 6.45294111e+00 2.33339757e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 63.7714535943 2^p V(r_1,...,r_N) = 63.7714535943 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 -3.44563747e+01 -1.58129832e+01 2.93530699e+00 | -3.44563747e+01 -1.58129832e+01 2.93530699e+00 1 3.53112043e+01 1.87232486e+01 -7.39061085e+00 | 3.53112043e+01 1.87232486e+01 -7.39061085e+00 2 2.40690062e+01 -3.25228689e+01 -2.49509674e+00 | 2.40690062e+01 -3.25228689e+01 -2.49509674e+00 3 -2.49238358e+01 2.96126035e+01 6.95040060e+00 | -2.49238358e+01 2.96126035e+01 6.95040060e+00 4 -3.44563747e+01 -1.58129832e+01 2.93530699e+00 | -3.44563747e+01 -1.58129832e+01 2.93530699e+00 5 3.53112043e+01 1.87232486e+01 -7.39061085e+00 | 3.53112043e+01 1.87232486e+01 -7.39061085e+00 6 2.40690062e+01 -3.25228689e+01 -2.49509674e+00 | 2.40690062e+01 -3.25228689e+01 -2.49509674e+00 7 -2.49238358e+01 2.96126035e+01 6.95040060e+00 | -2.49238358e+01 2.96126035e+01 6.95040060e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTT (Configuration in file "config-CdHgSSeTeZn-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)) = 20725.0921051 2^p V(r_1,...,r_N) = 20725.0921051 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 -4.01807606e+01 1.93259912e+01 -3.87723459e+00 | -4.01807606e+01 1.93259912e+01 -3.87723459e+00 1 -5.06532818e+01 3.33662821e+01 6.31451009e+01 | -5.06532818e+01 3.33662821e+01 6.31451009e+01 2 2.51064570e+01 9.32621063e+01 -3.41814869e+01 | 2.51064570e+01 9.32621063e+01 -3.41814869e+01 3 -4.79773684e+01 2.09395290e+00 2.03212467e+01 | -4.79773684e+01 2.09395290e+00 2.03212467e+01 4 8.03749331e+01 -5.28618267e+01 9.11439298e+00 | 8.03749331e+01 -5.28618267e+01 9.11439298e+00 5 4.52350942e+01 1.95389746e+01 -1.68223323e+01 | 4.52350942e+01 1.95389746e+01 -1.68223323e+01 6 5.80153911e+01 2.43018828e+01 1.89228896e+01 | 5.80153911e+01 2.43018828e+01 1.89228896e+01 7 -1.52769638e+01 3.06689133e+01 4.17006126e+01 | -1.52769638e+01 3.06689133e+01 4.17006126e+01 8 -1.77396266e+01 -8.02604439e+00 2.85368356e+01 | -1.77396266e+01 -8.02604439e+00 2.85368356e+01 9 1.29582143e+01 -3.58577846e+01 -2.89742493e+01 | 1.29582143e+01 -3.58577846e+01 -2.89742493e+01 10 1.01707091e+01 -2.05426322e+01 5.98098805e+01 | 1.01707091e+01 -2.05426322e+01 5.98098805e+01 11 -8.45590736e+01 -4.83767475e+01 -4.61871862e+01 | -8.45590736e+01 -4.83767475e+01 -4.61871862e+01 12 2.82104946e+01 -8.95434570e+00 4.00039022e+01 | 2.82104946e+01 -8.95434570e+00 4.00039022e+01 13 1.93217568e+01 -9.61799005e+00 2.91449783e+01 | 1.93217568e+01 -9.61799005e+00 2.91449783e+01 14 -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 | -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 15 -1.25645789e+01 -5.81996281e+01 2.36828901e+01 | -1.25645789e+01 -5.81996281e+01 2.36828901e+01 16 -2.54119623e+01 5.61222517e+01 3.13691906e+01 | -2.54119623e+01 5.61222517e+01 3.13691906e+01 17 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 | 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 18 -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 | -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 19 -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 | -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 20 4.65177003e+01 2.54940880e+01 2.88836326e+01 | 4.65177003e+01 2.54940880e+01 2.88836326e+01 21 -2.73691790e+01 -9.64627998e+01 -7.80404023e+01 | -2.73691790e+01 -9.64627998e+01 -7.80404023e+01 22 1.37662459e+01 3.41410607e+01 -2.95806760e+01 | 1.37662459e+01 3.41410607e+01 -2.95806760e+01 23 3.88048760e+01 2.52705549e+00 -6.11331490e+01 | 3.88048760e+01 2.52705549e+00 -6.11331490e+01 24 -5.87159679e+00 -3.88755724e+01 -3.45632545e+01 | -5.87159679e+00 -3.88755724e+01 -3.45632545e+01 25 5.39167114e+01 -2.64163945e+01 9.41117830e+01 | 5.39167114e+01 -2.64163945e+01 9.41117830e+01 26 1.32304541e+01 4.64401727e+01 -1.40378631e+01 | 1.32304541e+01 4.64401727e+01 -1.40378631e+01 27 7.38821389e+01 5.58009124e+01 1.07714916e+02 | 7.38821389e+01 5.58009124e+01 1.07714916e+02 28 2.88052695e+01 1.67978235e+01 -3.86462067e+01 | 2.88052695e+01 1.67978235e+01 -3.86462067e+01 29 -1.04504447e+02 1.54939082e+01 -1.06603681e+02 | -1.04504447e+02 1.54939082e+01 -1.06603681e+02 30 -6.22441374e+00 4.51188113e+01 5.81268278e+01 | -6.22441374e+00 4.51188113e+01 5.81268278e+01 31 -3.78864662e+00 3.38906122e+01 -3.62702858e+01 | -3.78864662e+00 3.38906122e+01 -3.62702858e+01 32 -4.01807606e+01 1.93259912e+01 -3.87723459e+00 | -4.01807606e+01 1.93259912e+01 -3.87723459e+00 33 -5.06532818e+01 3.33662821e+01 6.31451009e+01 | -5.06532818e+01 3.33662821e+01 6.31451009e+01 34 2.51064570e+01 9.32621063e+01 -3.41814869e+01 | 2.51064570e+01 9.32621063e+01 -3.41814869e+01 35 -4.79773684e+01 2.09395290e+00 2.03212467e+01 | -4.79773684e+01 2.09395290e+00 2.03212467e+01 36 8.03749331e+01 -5.28618267e+01 9.11439298e+00 | 8.03749331e+01 -5.28618267e+01 9.11439298e+00 37 4.52350942e+01 1.95389746e+01 -1.68223323e+01 | 4.52350942e+01 1.95389746e+01 -1.68223323e+01 38 5.80153911e+01 2.43018828e+01 1.89228896e+01 | 5.80153911e+01 2.43018828e+01 1.89228896e+01 39 -1.52769638e+01 3.06689133e+01 4.17006126e+01 | -1.52769638e+01 3.06689133e+01 4.17006126e+01 40 -1.77396266e+01 -8.02604439e+00 2.85368356e+01 | -1.77396266e+01 -8.02604439e+00 2.85368356e+01 41 1.29582143e+01 -3.58577846e+01 -2.89742493e+01 | 1.29582143e+01 -3.58577846e+01 -2.89742493e+01 42 1.01707091e+01 -2.05426322e+01 5.98098805e+01 | 1.01707091e+01 -2.05426322e+01 5.98098805e+01 43 -8.45590736e+01 -4.83767475e+01 -4.61871862e+01 | -8.45590736e+01 -4.83767475e+01 -4.61871862e+01 44 2.82104946e+01 -8.95434570e+00 4.00039022e+01 | 2.82104946e+01 -8.95434570e+00 4.00039022e+01 45 1.93217568e+01 -9.61799005e+00 2.91449783e+01 | 1.93217568e+01 -9.61799005e+00 2.91449783e+01 46 -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 | -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 47 -1.25645789e+01 -5.81996281e+01 2.36828901e+01 | -1.25645789e+01 -5.81996281e+01 2.36828901e+01 48 -2.54119623e+01 5.61222517e+01 3.13691906e+01 | -2.54119623e+01 5.61222517e+01 3.13691906e+01 49 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 | 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 50 -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 | -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 51 -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 | -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 52 4.65177003e+01 2.54940880e+01 2.88836326e+01 | 4.65177003e+01 2.54940880e+01 2.88836326e+01 53 -2.73691790e+01 -9.64627998e+01 -7.80404023e+01 | -2.73691790e+01 -9.64627998e+01 -7.80404023e+01 54 1.37662459e+01 3.41410607e+01 -2.95806760e+01 | 1.37662459e+01 3.41410607e+01 -2.95806760e+01 55 3.88048760e+01 2.52705549e+00 -6.11331490e+01 | 3.88048760e+01 2.52705549e+00 -6.11331490e+01 56 -5.87159679e+00 -3.88755724e+01 -3.45632545e+01 | -5.87159679e+00 -3.88755724e+01 -3.45632545e+01 57 5.39167114e+01 -2.64163945e+01 9.41117830e+01 | 5.39167114e+01 -2.64163945e+01 9.41117830e+01 58 1.32304541e+01 4.64401727e+01 -1.40378631e+01 | 1.32304541e+01 4.64401727e+01 -1.40378631e+01 59 7.38821389e+01 5.58009124e+01 1.07714916e+02 | 7.38821389e+01 5.58009124e+01 1.07714916e+02 60 2.88052695e+01 1.67978235e+01 -3.86462067e+01 | 2.88052695e+01 1.67978235e+01 -3.86462067e+01 61 -1.04504447e+02 1.54939082e+01 -1.06603681e+02 | -1.04504447e+02 1.54939082e+01 -1.06603681e+02 62 -6.22441374e+00 4.51188113e+01 5.81268278e+01 | -6.22441374e+00 4.51188113e+01 5.81268278e+01 63 -3.78864662e+00 3.38906122e+01 -3.62702858e+01 | -3.78864662e+00 3.38906122e+01 -3.62702858e+01 64 -4.01807606e+01 1.93259912e+01 -3.87723459e+00 | -4.01807606e+01 1.93259912e+01 -3.87723459e+00 65 -5.06532818e+01 3.33662821e+01 6.31451009e+01 | -5.06532818e+01 3.33662821e+01 6.31451009e+01 66 2.51064570e+01 9.32621063e+01 -3.41814869e+01 | 2.51064570e+01 9.32621063e+01 -3.41814869e+01 67 -4.79773684e+01 2.09395290e+00 2.03212467e+01 | -4.79773684e+01 2.09395290e+00 2.03212467e+01 68 8.03749331e+01 -5.28618267e+01 9.11439298e+00 | 8.03749331e+01 -5.28618267e+01 9.11439298e+00 69 4.52350942e+01 1.95389746e+01 -1.68223323e+01 | 4.52350942e+01 1.95389746e+01 -1.68223323e+01 70 5.80153911e+01 2.43018828e+01 1.89228896e+01 | 5.80153911e+01 2.43018828e+01 1.89228896e+01 71 -1.52769638e+01 3.06689133e+01 4.17006126e+01 | -1.52769638e+01 3.06689133e+01 4.17006126e+01 72 -1.77396266e+01 -8.02604439e+00 2.85368356e+01 | -1.77396266e+01 -8.02604439e+00 2.85368356e+01 73 1.29582143e+01 -3.58577846e+01 -2.89742493e+01 | 1.29582143e+01 -3.58577846e+01 -2.89742493e+01 74 1.01707091e+01 -2.05426322e+01 5.98098805e+01 | 1.01707091e+01 -2.05426322e+01 5.98098805e+01 75 -8.45590736e+01 -4.83767475e+01 -4.61871862e+01 | -8.45590736e+01 -4.83767475e+01 -4.61871862e+01 76 2.82104946e+01 -8.95434570e+00 4.00039022e+01 | 2.82104946e+01 -8.95434570e+00 4.00039022e+01 77 1.93217568e+01 -9.61799005e+00 2.91449783e+01 | 1.93217568e+01 -9.61799005e+00 2.91449783e+01 78 -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 | -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 79 -1.25645789e+01 -5.81996281e+01 2.36828901e+01 | -1.25645789e+01 -5.81996281e+01 2.36828901e+01 80 -2.54119623e+01 5.61222517e+01 3.13691906e+01 | -2.54119623e+01 5.61222517e+01 3.13691906e+01 81 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 | 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 82 -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 | -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 83 -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 | -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 84 4.65177003e+01 2.54940880e+01 2.88836326e+01 | 4.65177003e+01 2.54940880e+01 2.88836326e+01 85 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206 -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 | -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 207 -1.25645789e+01 -5.81996281e+01 2.36828901e+01 | -1.25645789e+01 -5.81996281e+01 2.36828901e+01 208 -2.54119623e+01 5.61222517e+01 3.13691906e+01 | -2.54119623e+01 5.61222517e+01 3.13691906e+01 209 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 | 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 210 -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 | -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 211 -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 | -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 212 4.65177003e+01 2.54940880e+01 2.88836326e+01 | 4.65177003e+01 2.54940880e+01 2.88836326e+01 213 -2.73691790e+01 -9.64627998e+01 -7.80404023e+01 | -2.73691790e+01 -9.64627998e+01 -7.80404023e+01 214 1.37662459e+01 3.41410607e+01 -2.95806760e+01 | 1.37662459e+01 3.41410607e+01 -2.95806760e+01 215 3.88048760e+01 2.52705549e+00 -6.11331490e+01 | 3.88048760e+01 2.52705549e+00 -6.11331490e+01 216 -5.87159679e+00 -3.88755724e+01 -3.45632545e+01 | -5.87159679e+00 -3.88755724e+01 -3.45632545e+01 217 5.39167114e+01 -2.64163945e+01 9.41117830e+01 | 5.39167114e+01 -2.64163945e+01 9.41117830e+01 218 1.32304541e+01 4.64401727e+01 -1.40378631e+01 | 1.32304541e+01 4.64401727e+01 -1.40378631e+01 219 7.38821389e+01 5.58009124e+01 1.07714916e+02 | 7.38821389e+01 5.58009124e+01 1.07714916e+02 220 2.88052695e+01 1.67978235e+01 -3.86462067e+01 | 2.88052695e+01 1.67978235e+01 -3.86462067e+01 221 -1.04504447e+02 1.54939082e+01 -1.06603681e+02 | -1.04504447e+02 1.54939082e+01 -1.06603681e+02 222 -6.22441374e+00 4.51188113e+01 5.81268278e+01 | -6.22441374e+00 4.51188113e+01 5.81268278e+01 223 -3.78864662e+00 3.38906122e+01 -3.62702858e+01 | -3.78864662e+00 3.38906122e+01 -3.62702858e+01 224 -4.01807606e+01 1.93259912e+01 -3.87723459e+00 | -4.01807606e+01 1.93259912e+01 -3.87723459e+00 225 -5.06532818e+01 3.33662821e+01 6.31451009e+01 | -5.06532818e+01 3.33662821e+01 6.31451009e+01 226 2.51064570e+01 9.32621063e+01 -3.41814869e+01 | 2.51064570e+01 9.32621063e+01 -3.41814869e+01 227 -4.79773684e+01 2.09395290e+00 2.03212467e+01 | -4.79773684e+01 2.09395290e+00 2.03212467e+01 228 8.03749331e+01 -5.28618267e+01 9.11439298e+00 | 8.03749331e+01 -5.28618267e+01 9.11439298e+00 229 4.52350942e+01 1.95389746e+01 -1.68223323e+01 | 4.52350942e+01 1.95389746e+01 -1.68223323e+01 230 5.80153911e+01 2.43018828e+01 1.89228896e+01 | 5.80153911e+01 2.43018828e+01 1.89228896e+01 231 -1.52769638e+01 3.06689133e+01 4.17006126e+01 | -1.52769638e+01 3.06689133e+01 4.17006126e+01 232 -1.77396266e+01 -8.02604439e+00 2.85368356e+01 | -1.77396266e+01 -8.02604439e+00 2.85368356e+01 233 1.29582143e+01 -3.58577846e+01 -2.89742493e+01 | 1.29582143e+01 -3.58577846e+01 -2.89742493e+01 234 1.01707091e+01 -2.05426322e+01 5.98098805e+01 | 1.01707091e+01 -2.05426322e+01 5.98098805e+01 235 -8.45590736e+01 -4.83767475e+01 -4.61871862e+01 | -8.45590736e+01 -4.83767475e+01 -4.61871862e+01 236 2.82104946e+01 -8.95434570e+00 4.00039022e+01 | 2.82104946e+01 -8.95434570e+00 4.00039022e+01 237 1.93217568e+01 -9.61799005e+00 2.91449783e+01 | 1.93217568e+01 -9.61799005e+00 2.91449783e+01 238 -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 | -8.87969446e+00 -5.24275051e+01 -2.47250761e+00 239 -1.25645789e+01 -5.81996281e+01 2.36828901e+01 | -1.25645789e+01 -5.81996281e+01 2.36828901e+01 240 -2.54119623e+01 5.61222517e+01 3.13691906e+01 | -2.54119623e+01 5.61222517e+01 3.13691906e+01 241 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 | 1.81197698e+01 -3.73368496e+01 -6.96780622e+01 242 -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 | -8.96168751e+00 -2.49635307e+01 -2.65950913e+01 243 -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 | -1.06472935e+02 -3.54651483e+01 -2.69254107e+01 244 4.65177003e+01 2.54940880e+01 2.88836326e+01 | 4.65177003e+01 2.54940880e+01 2.88836326e+01 245 -2.73691790e+01 -9.64627998e+01 -7.80404023e+01 | -2.73691790e+01 -9.64627998e+01 -7.80404023e+01 246 1.37662459e+01 3.41410607e+01 -2.95806760e+01 | 1.37662459e+01 3.41410607e+01 -2.95806760e+01 247 3.88048760e+01 2.52705549e+00 -6.11331490e+01 | 3.88048760e+01 2.52705549e+00 -6.11331490e+01 248 -5.87159679e+00 -3.88755724e+01 -3.45632545e+01 | -5.87159679e+00 -3.88755724e+01 -3.45632545e+01 249 5.39167114e+01 -2.64163945e+01 9.41117830e+01 | 5.39167114e+01 -2.64163945e+01 9.41117830e+01 250 1.32304541e+01 4.64401727e+01 -1.40378631e+01 | 1.32304541e+01 4.64401727e+01 -1.40378631e+01 251 7.38821389e+01 5.58009124e+01 1.07714916e+02 | 7.38821389e+01 5.58009124e+01 1.07714916e+02 252 2.88052695e+01 1.67978235e+01 -3.86462067e+01 | 2.88052695e+01 1.67978235e+01 -3.86462067e+01 253 -1.04504447e+02 1.54939082e+01 -1.06603681e+02 | -1.04504447e+02 1.54939082e+01 -1.06603681e+02 254 -6.22441374e+00 4.51188113e+01 5.81268278e+01 | -6.22441374e+00 4.51188113e+01 5.81268278e+01 255 -3.78864662e+00 3.38906122e+01 -3.62702858e+01 | -3.78864662e+00 3.38906122e+01 -3.62702858e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TTF (Configuration in file "config-CdHgSSeTeZn-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)) = 7716.84658529 2^p V(r_1,...,r_N) = 7716.84658529 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 -1.25453548e+01 -5.25381855e-01 -9.52089219e+01 | -1.25453548e+01 -5.25381855e-01 -9.52089219e+01 1 -6.02503135e+00 -2.72534740e+01 -1.45679027e+02 | -6.02503135e+00 -2.72534740e+01 -1.45679027e+02 2 -1.94035591e+01 6.04353221e+01 3.75187724e+01 | -1.94035591e+01 6.04353221e+01 3.75187724e+01 3 -3.91177722e+01 -4.51442020e+01 -1.56092074e+01 | -3.91177722e+01 -4.51442020e+01 -1.56092074e+01 4 6.57092053e+01 6.20681720e+01 -1.29218341e+02 | 6.57092053e+01 6.20681720e+01 -1.29218341e+02 5 -2.87060677e+00 2.76404838e+01 -7.78653992e+01 | -2.87060677e+00 2.76404838e+01 -7.78653992e+01 6 -4.70249409e+00 -1.12337910e+01 2.67091580e+01 | -4.70249409e+00 -1.12337910e+01 2.67091580e+01 7 3.87225905e+01 3.29427385e+00 -2.27990304e+01 | 3.87225905e+01 3.29427385e+00 -2.27990304e+01 8 -2.49336568e+01 -3.42030600e+01 -1.04836929e+02 | -2.49336568e+01 -3.42030600e+01 -1.04836929e+02 9 -2.18987770e+01 -4.57111504e+01 -1.44599472e+02 | -2.18987770e+01 -4.57111504e+01 -1.44599472e+02 10 1.79000749e+01 -3.14602434e+01 -3.67715290e+01 | 1.79000749e+01 -3.14602434e+01 -3.67715290e+01 11 -8.41848040e+00 4.43897040e+01 -1.19666781e+01 | -8.41848040e+00 4.43897040e+01 -1.19666781e+01 12 3.14984372e+01 1.94958752e+01 -1.12605910e+02 | 3.14984372e+01 1.94958752e+01 -1.12605910e+02 13 -6.23992442e+01 2.15770392e+01 -1.55395742e+02 | -6.23992442e+01 2.15770392e+01 -1.55395742e+02 14 -1.56286145e+00 -9.70005986e+00 -4.88126863e+01 | -1.56286145e+00 -9.70005986e+00 -4.88126863e+01 15 6.49611688e+01 -3.37492376e+01 2.33469587e+01 | 6.49611688e+01 -3.37492376e+01 2.33469587e+01 16 -3.98969056e+01 7.37509183e+01 4.33648443e+01 | -3.98969056e+01 7.37509183e+01 4.33648443e+01 17 -1.00909287e+01 -2.29058394e+01 3.32802298e+01 | -1.00909287e+01 -2.29058394e+01 3.32802298e+01 18 3.10641569e+00 4.60376868e+01 7.76447248e+01 | 3.10641569e+00 4.60376868e+01 7.76447248e+01 19 1.50176147e+01 -3.53805593e+01 7.89289856e+01 | 1.50176147e+01 -3.53805593e+01 7.89289856e+01 20 3.77572583e+01 2.31766106e+01 5.12851922e+01 | 3.77572583e+01 2.31766106e+01 5.12851922e+01 21 -1.76843193e+01 -3.68374881e+01 2.08654825e+01 | -1.76843193e+01 -3.68374881e+01 2.08654825e+01 22 7.44937566e+00 -4.60143531e+00 4.86630561e+01 | 7.44937566e+00 -4.60143531e+00 4.86630561e+01 23 6.28086551e+00 -2.32861929e+01 8.58681632e+01 | 6.28086551e+00 -2.32861929e+01 8.58681632e+01 24 -3.75228198e+01 -4.71411588e+01 5.93979711e+01 | -3.75228198e+01 -4.71411588e+01 5.93979711e+01 25 2.34285252e+01 1.78673868e+01 1.25912314e+01 | 2.34285252e+01 1.78673868e+01 1.25912314e+01 26 -1.08534314e+01 -7.48280811e+01 1.20833360e+02 | -1.08534314e+01 -7.48280811e+01 1.20833360e+02 27 -1.49961194e+01 3.77655940e+01 1.01378962e+02 | -1.49961194e+01 3.77655940e+01 1.01378962e+02 28 1.79114288e+01 2.01350136e+00 2.99897471e+01 | 1.79114288e+01 2.01350136e+00 2.99897471e+01 29 -1.27519778e+01 3.80105113e+01 3.16404264e+01 | -1.27519778e+01 3.80105113e+01 3.16404264e+01 30 -2.25156153e+01 -2.43256300e+01 1.25703678e+02 | -2.25156153e+01 -2.43256300e+01 1.25703678e+02 31 4.04469949e+01 3.07639057e+01 9.23579285e+01 | 4.04469949e+01 3.07639057e+01 9.23579285e+01 32 -1.25453548e+01 -5.25381855e-01 -9.52089219e+01 | -1.25453548e+01 -5.25381855e-01 -9.52089219e+01 33 -6.02503135e+00 -2.72534740e+01 -1.45679027e+02 | -6.02503135e+00 -2.72534740e+01 -1.45679027e+02 34 -1.94035591e+01 6.04353221e+01 3.75187724e+01 | -1.94035591e+01 6.04353221e+01 3.75187724e+01 35 -3.91177722e+01 -4.51442020e+01 -1.56092074e+01 | -3.91177722e+01 -4.51442020e+01 -1.56092074e+01 36 6.57092053e+01 6.20681720e+01 -1.29218341e+02 | 6.57092053e+01 6.20681720e+01 -1.29218341e+02 37 -2.87060677e+00 2.76404838e+01 -7.78653992e+01 | -2.87060677e+00 2.76404838e+01 -7.78653992e+01 38 -4.70249409e+00 -1.12337910e+01 2.67091580e+01 | -4.70249409e+00 -1.12337910e+01 2.67091580e+01 39 3.87225905e+01 3.29427385e+00 -2.27990304e+01 | 3.87225905e+01 3.29427385e+00 -2.27990304e+01 40 -2.49336568e+01 -3.42030600e+01 -1.04836929e+02 | -2.49336568e+01 -3.42030600e+01 -1.04836929e+02 41 -2.18987770e+01 -4.57111504e+01 -1.44599472e+02 | -2.18987770e+01 -4.57111504e+01 -1.44599472e+02 42 1.79000749e+01 -3.14602434e+01 -3.67715290e+01 | 1.79000749e+01 -3.14602434e+01 -3.67715290e+01 43 -8.41848040e+00 4.43897040e+01 -1.19666781e+01 | -8.41848040e+00 4.43897040e+01 -1.19666781e+01 44 3.14984372e+01 1.94958752e+01 -1.12605910e+02 | 3.14984372e+01 1.94958752e+01 -1.12605910e+02 45 -6.23992442e+01 2.15770392e+01 -1.55395742e+02 | -6.23992442e+01 2.15770392e+01 -1.55395742e+02 46 -1.56286145e+00 -9.70005986e+00 -4.88126863e+01 | -1.56286145e+00 -9.70005986e+00 -4.88126863e+01 47 6.49611688e+01 -3.37492376e+01 2.33469587e+01 | 6.49611688e+01 -3.37492376e+01 2.33469587e+01 48 -3.98969056e+01 7.37509183e+01 4.33648443e+01 | -3.98969056e+01 7.37509183e+01 4.33648443e+01 49 -1.00909287e+01 -2.29058394e+01 3.32802298e+01 | -1.00909287e+01 -2.29058394e+01 3.32802298e+01 50 3.10641569e+00 4.60376868e+01 7.76447248e+01 | 3.10641569e+00 4.60376868e+01 7.76447248e+01 51 1.50176147e+01 -3.53805593e+01 7.89289856e+01 | 1.50176147e+01 -3.53805593e+01 7.89289856e+01 52 3.77572583e+01 2.31766106e+01 5.12851922e+01 | 3.77572583e+01 2.31766106e+01 5.12851922e+01 53 -1.76843193e+01 -3.68374881e+01 2.08654825e+01 | -1.76843193e+01 -3.68374881e+01 2.08654825e+01 54 7.44937566e+00 -4.60143531e+00 4.86630561e+01 | 7.44937566e+00 -4.60143531e+00 4.86630561e+01 55 6.28086551e+00 -2.32861929e+01 8.58681632e+01 | 6.28086551e+00 -2.32861929e+01 8.58681632e+01 56 -3.75228198e+01 -4.71411588e+01 5.93979711e+01 | -3.75228198e+01 -4.71411588e+01 5.93979711e+01 57 2.34285252e+01 1.78673868e+01 1.25912314e+01 | 2.34285252e+01 1.78673868e+01 1.25912314e+01 58 -1.08534314e+01 -7.48280811e+01 1.20833360e+02 | -1.08534314e+01 -7.48280811e+01 1.20833360e+02 59 -1.49961194e+01 3.77655940e+01 1.01378962e+02 | -1.49961194e+01 3.77655940e+01 1.01378962e+02 60 1.79114288e+01 2.01350136e+00 2.99897471e+01 | 1.79114288e+01 2.01350136e+00 2.99897471e+01 61 -1.27519778e+01 3.80105113e+01 3.16404264e+01 | -1.27519778e+01 3.80105113e+01 3.16404264e+01 62 -2.25156153e+01 -2.43256300e+01 1.25703678e+02 | -2.25156153e+01 -2.43256300e+01 1.25703678e+02 63 4.04469949e+01 3.07639057e+01 9.23579285e+01 | 4.04469949e+01 3.07639057e+01 9.23579285e+01 64 -1.25453548e+01 -5.25381855e-01 -9.52089219e+01 | -1.25453548e+01 -5.25381855e-01 -9.52089219e+01 65 -6.02503135e+00 -2.72534740e+01 -1.45679027e+02 | -6.02503135e+00 -2.72534740e+01 -1.45679027e+02 66 -1.94035591e+01 6.04353221e+01 3.75187724e+01 | -1.94035591e+01 6.04353221e+01 3.75187724e+01 67 -3.91177722e+01 -4.51442020e+01 -1.56092074e+01 | -3.91177722e+01 -4.51442020e+01 -1.56092074e+01 68 6.57092053e+01 6.20681720e+01 -1.29218341e+02 | 6.57092053e+01 6.20681720e+01 -1.29218341e+02 69 -2.87060677e+00 2.76404838e+01 -7.78653992e+01 | -2.87060677e+00 2.76404838e+01 -7.78653992e+01 70 -4.70249409e+00 -1.12337910e+01 2.67091580e+01 | -4.70249409e+00 -1.12337910e+01 2.67091580e+01 71 3.87225905e+01 3.29427385e+00 -2.27990304e+01 | 3.87225905e+01 3.29427385e+00 -2.27990304e+01 72 -2.49336568e+01 -3.42030600e+01 -1.04836929e+02 | -2.49336568e+01 -3.42030600e+01 -1.04836929e+02 73 -2.18987770e+01 -4.57111504e+01 -1.44599472e+02 | -2.18987770e+01 -4.57111504e+01 -1.44599472e+02 74 1.79000749e+01 -3.14602434e+01 -3.67715290e+01 | 1.79000749e+01 -3.14602434e+01 -3.67715290e+01 75 -8.41848040e+00 4.43897040e+01 -1.19666781e+01 | -8.41848040e+00 4.43897040e+01 -1.19666781e+01 76 3.14984372e+01 1.94958752e+01 -1.12605910e+02 | 3.14984372e+01 1.94958752e+01 -1.12605910e+02 77 -6.23992442e+01 2.15770392e+01 -1.55395742e+02 | -6.23992442e+01 2.15770392e+01 -1.55395742e+02 78 -1.56286145e+00 -9.70005986e+00 -4.88126863e+01 | -1.56286145e+00 -9.70005986e+00 -4.88126863e+01 79 6.49611688e+01 -3.37492376e+01 2.33469587e+01 | 6.49611688e+01 -3.37492376e+01 2.33469587e+01 80 -3.98969056e+01 7.37509183e+01 4.33648443e+01 | -3.98969056e+01 7.37509183e+01 4.33648443e+01 81 -1.00909287e+01 -2.29058394e+01 3.32802298e+01 | -1.00909287e+01 -2.29058394e+01 3.32802298e+01 82 3.10641569e+00 4.60376868e+01 7.76447248e+01 | 3.10641569e+00 4.60376868e+01 7.76447248e+01 83 1.50176147e+01 -3.53805593e+01 7.89289856e+01 | 1.50176147e+01 -3.53805593e+01 7.89289856e+01 84 3.77572583e+01 2.31766106e+01 5.12851922e+01 | 3.77572583e+01 2.31766106e+01 5.12851922e+01 85 -1.76843193e+01 -3.68374881e+01 2.08654825e+01 | -1.76843193e+01 -3.68374881e+01 2.08654825e+01 86 7.44937566e+00 -4.60143531e+00 4.86630561e+01 | 7.44937566e+00 -4.60143531e+00 4.86630561e+01 87 6.28086551e+00 -2.32861929e+01 8.58681632e+01 | 6.28086551e+00 -2.32861929e+01 8.58681632e+01 88 -3.75228198e+01 -4.71411588e+01 5.93979711e+01 | -3.75228198e+01 -4.71411588e+01 5.93979711e+01 89 2.34285252e+01 1.78673868e+01 1.25912314e+01 | 2.34285252e+01 1.78673868e+01 1.25912314e+01 90 -1.08534314e+01 -7.48280811e+01 1.20833360e+02 | -1.08534314e+01 -7.48280811e+01 1.20833360e+02 91 -1.49961194e+01 3.77655940e+01 1.01378962e+02 | -1.49961194e+01 3.77655940e+01 1.01378962e+02 92 1.79114288e+01 2.01350136e+00 2.99897471e+01 | 1.79114288e+01 2.01350136e+00 2.99897471e+01 93 -1.27519778e+01 3.80105113e+01 3.16404264e+01 | -1.27519778e+01 3.80105113e+01 3.16404264e+01 94 -2.25156153e+01 -2.43256300e+01 1.25703678e+02 | -2.25156153e+01 -2.43256300e+01 1.25703678e+02 95 4.04469949e+01 3.07639057e+01 9.23579285e+01 | 4.04469949e+01 3.07639057e+01 9.23579285e+01 96 -1.25453548e+01 -5.25381855e-01 -9.52089219e+01 | -1.25453548e+01 -5.25381855e-01 -9.52089219e+01 97 -6.02503135e+00 -2.72534740e+01 -1.45679027e+02 | -6.02503135e+00 -2.72534740e+01 -1.45679027e+02 98 -1.94035591e+01 6.04353221e+01 3.75187724e+01 | -1.94035591e+01 6.04353221e+01 3.75187724e+01 99 -3.91177722e+01 -4.51442020e+01 -1.56092074e+01 | -3.91177722e+01 -4.51442020e+01 -1.56092074e+01 100 6.57092053e+01 6.20681720e+01 -1.29218341e+02 | 6.57092053e+01 6.20681720e+01 -1.29218341e+02 101 -2.87060677e+00 2.76404838e+01 -7.78653992e+01 | -2.87060677e+00 2.76404838e+01 -7.78653992e+01 102 -4.70249409e+00 -1.12337910e+01 2.67091580e+01 | -4.70249409e+00 -1.12337910e+01 2.67091580e+01 103 3.87225905e+01 3.29427385e+00 -2.27990304e+01 | 3.87225905e+01 3.29427385e+00 -2.27990304e+01 104 -2.49336568e+01 -3.42030600e+01 -1.04836929e+02 | -2.49336568e+01 -3.42030600e+01 -1.04836929e+02 105 -2.18987770e+01 -4.57111504e+01 -1.44599472e+02 | -2.18987770e+01 -4.57111504e+01 -1.44599472e+02 106 1.79000749e+01 -3.14602434e+01 -3.67715290e+01 | 1.79000749e+01 -3.14602434e+01 -3.67715290e+01 107 -8.41848040e+00 4.43897040e+01 -1.19666781e+01 | -8.41848040e+00 4.43897040e+01 -1.19666781e+01 108 3.14984372e+01 1.94958752e+01 -1.12605910e+02 | 3.14984372e+01 1.94958752e+01 -1.12605910e+02 109 -6.23992442e+01 2.15770392e+01 -1.55395742e+02 | -6.23992442e+01 2.15770392e+01 -1.55395742e+02 110 -1.56286145e+00 -9.70005986e+00 -4.88126863e+01 | -1.56286145e+00 -9.70005986e+00 -4.88126863e+01 111 6.49611688e+01 -3.37492376e+01 2.33469587e+01 | 6.49611688e+01 -3.37492376e+01 2.33469587e+01 112 -3.98969056e+01 7.37509183e+01 4.33648443e+01 | -3.98969056e+01 7.37509183e+01 4.33648443e+01 113 -1.00909287e+01 -2.29058394e+01 3.32802298e+01 | -1.00909287e+01 -2.29058394e+01 3.32802298e+01 114 3.10641569e+00 4.60376868e+01 7.76447248e+01 | 3.10641569e+00 4.60376868e+01 7.76447248e+01 115 1.50176147e+01 -3.53805593e+01 7.89289856e+01 | 1.50176147e+01 -3.53805593e+01 7.89289856e+01 116 3.77572583e+01 2.31766106e+01 5.12851922e+01 | 3.77572583e+01 2.31766106e+01 5.12851922e+01 117 -1.76843193e+01 -3.68374881e+01 2.08654825e+01 | -1.76843193e+01 -3.68374881e+01 2.08654825e+01 118 7.44937566e+00 -4.60143531e+00 4.86630561e+01 | 7.44937566e+00 -4.60143531e+00 4.86630561e+01 119 6.28086551e+00 -2.32861929e+01 8.58681632e+01 | 6.28086551e+00 -2.32861929e+01 8.58681632e+01 120 -3.75228198e+01 -4.71411588e+01 5.93979711e+01 | -3.75228198e+01 -4.71411588e+01 5.93979711e+01 121 2.34285252e+01 1.78673868e+01 1.25912314e+01 | 2.34285252e+01 1.78673868e+01 1.25912314e+01 122 -1.08534314e+01 -7.48280811e+01 1.20833360e+02 | -1.08534314e+01 -7.48280811e+01 1.20833360e+02 123 -1.49961194e+01 3.77655940e+01 1.01378962e+02 | -1.49961194e+01 3.77655940e+01 1.01378962e+02 124 1.79114288e+01 2.01350136e+00 2.99897471e+01 | 1.79114288e+01 2.01350136e+00 2.99897471e+01 125 -1.27519778e+01 3.80105113e+01 3.16404264e+01 | -1.27519778e+01 3.80105113e+01 3.16404264e+01 126 -2.25156153e+01 -2.43256300e+01 1.25703678e+02 | -2.25156153e+01 -2.43256300e+01 1.25703678e+02 127 4.04469949e+01 3.07639057e+01 9.23579285e+01 | 4.04469949e+01 3.07639057e+01 9.23579285e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFT (Configuration in file "config-CdHgSSeTeZn-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)) = 7363.89886311 2^p V(r_1,...,r_N) = 7363.89886311 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 1.06687892e+01 -6.53075985e+01 1.20963946e+01 | 1.06687892e+01 -6.53075985e+01 1.20963946e+01 1 -3.87887509e+00 -3.66526838e+01 2.70164322e+01 | -3.87887509e+00 -3.66526838e+01 2.70164322e+01 2 -8.23842637e+01 -9.04351244e+01 -1.19913659e+02 | -8.23842637e+01 -9.04351244e+01 -1.19913659e+02 3 -2.37989608e+01 -2.95519394e+01 -1.47869479e+01 | -2.37989608e+01 -2.95519394e+01 -1.47869479e+01 4 -3.36157456e+01 -6.48996439e+01 -3.48588968e+01 | -3.36157456e+01 -6.48996439e+01 -3.48588968e+01 5 -1.26458406e+01 -7.24154657e+01 3.56324802e+01 | -1.26458406e+01 -7.24154657e+01 3.56324802e+01 6 4.35848277e+01 -5.78675425e+01 3.32237681e+01 | 4.35848277e+01 -5.78675425e+01 3.32237681e+01 7 1.32699889e+01 -8.47371829e+01 -1.29344141e+01 | 1.32699889e+01 -8.47371829e+01 -1.29344141e+01 8 -2.39480919e+01 -6.32184299e+00 -1.82039958e+00 | -2.39480919e+01 -6.32184299e+00 -1.82039958e+00 9 3.48888001e+01 1.49192841e+02 -4.27554782e+00 | 3.48888001e+01 1.49192841e+02 -4.27554782e+00 10 1.74868505e+01 1.38414845e+01 2.90516474e+01 | 1.74868505e+01 1.38414845e+01 2.90516474e+01 11 7.03949870e+01 5.05072733e+01 1.05745481e+02 | 7.03949870e+01 5.05072733e+01 1.05745481e+02 12 2.04392353e+01 5.11168712e+00 -3.86841583e+01 | 2.04392353e+01 5.11168712e+00 -3.86841583e+01 13 -8.30174174e+01 1.52549343e+02 -8.32980854e+01 | -8.30174174e+01 1.52549343e+02 -8.32980854e+01 14 1.66516991e+01 -1.75909865e+01 1.75598135e+01 | 1.66516991e+01 -1.75909865e+01 1.75598135e+01 15 -1.82072338e+01 9.56044593e+01 -1.42236507e+01 | -1.82072338e+01 9.56044593e+01 -1.42236507e+01 16 -2.66514297e+01 -1.02389534e+02 -2.25616604e+01 | -2.66514297e+01 -1.02389534e+02 -2.25616604e+01 17 -1.75944263e+01 1.48810266e+01 -3.39538241e+01 | -1.75944263e+01 1.48810266e+01 -3.39538241e+01 18 -6.20649146e+01 -1.02690306e+02 1.26671470e+02 | -6.20649146e+01 -1.02690306e+02 1.26671470e+02 19 -4.81130841e+01 -2.93014341e+01 3.62622086e+01 | -4.81130841e+01 -2.93014341e+01 3.62622086e+01 20 1.42535041e+02 -1.40299365e+02 -8.16974485e+00 | 1.42535041e+02 -1.40299365e+02 -8.16974485e+00 21 3.43559345e+01 -6.18647474e+00 -1.76720444e+01 | 3.43559345e+01 -6.18647474e+00 -1.76720444e+01 22 3.41762646e+00 -6.36978827e+01 1.42698018e+01 | 3.41762646e+00 -6.36978827e+01 1.42698018e+01 23 3.22866575e+01 1.11628439e+01 3.42401414e+01 | 3.22866575e+01 1.11628439e+01 3.42401414e+01 24 -3.00000210e+01 2.55631617e+01 -3.73204173e+01 | -3.00000210e+01 2.55631617e+01 -3.73204173e+01 25 -5.82471901e+00 9.21763260e+01 1.12135605e+01 | -5.82471901e+00 9.21763260e+01 1.12135605e+01 26 1.91876949e+01 3.27116276e+01 1.86930211e+00 | 1.91876949e+01 3.27116276e+01 1.86930211e+00 27 -3.28107586e+01 6.79435474e+01 -4.34140548e+01 | -3.28107586e+01 6.79435474e+01 -4.34140548e+01 28 2.69856920e+01 6.52836154e+01 1.92471219e+01 | 2.69856920e+01 6.52836154e+01 1.92471219e+01 29 2.48876330e+01 7.64222048e+01 2.46287778e+01 | 2.48876330e+01 7.64222048e+01 2.46287778e+01 30 -2.85904106e+01 2.67023380e+01 -3.92842870e+01 | -2.85904106e+01 2.67023380e+01 -3.92842870e+01 31 2.21047359e+01 9.06912265e+01 -1.55660801e+00 | 2.21047359e+01 9.06912265e+01 -1.55660801e+00 32 1.06687892e+01 -6.53075985e+01 1.20963946e+01 | 1.06687892e+01 -6.53075985e+01 1.20963946e+01 33 -3.87887509e+00 -3.66526838e+01 2.70164322e+01 | -3.87887509e+00 -3.66526838e+01 2.70164322e+01 34 -8.23842637e+01 -9.04351244e+01 -1.19913659e+02 | -8.23842637e+01 -9.04351244e+01 -1.19913659e+02 35 -2.37989608e+01 -2.95519394e+01 -1.47869479e+01 | -2.37989608e+01 -2.95519394e+01 -1.47869479e+01 36 -3.36157456e+01 -6.48996439e+01 -3.48588968e+01 | -3.36157456e+01 -6.48996439e+01 -3.48588968e+01 37 -1.26458406e+01 -7.24154657e+01 3.56324802e+01 | -1.26458406e+01 -7.24154657e+01 3.56324802e+01 38 4.35848277e+01 -5.78675425e+01 3.32237681e+01 | 4.35848277e+01 -5.78675425e+01 3.32237681e+01 39 1.32699889e+01 -8.47371829e+01 -1.29344141e+01 | 1.32699889e+01 -8.47371829e+01 -1.29344141e+01 40 -2.39480919e+01 -6.32184299e+00 -1.82039958e+00 | -2.39480919e+01 -6.32184299e+00 -1.82039958e+00 41 3.48888001e+01 1.49192841e+02 -4.27554782e+00 | 3.48888001e+01 1.49192841e+02 -4.27554782e+00 42 1.74868505e+01 1.38414845e+01 2.90516474e+01 | 1.74868505e+01 1.38414845e+01 2.90516474e+01 43 7.03949870e+01 5.05072733e+01 1.05745481e+02 | 7.03949870e+01 5.05072733e+01 1.05745481e+02 44 2.04392353e+01 5.11168712e+00 -3.86841583e+01 | 2.04392353e+01 5.11168712e+00 -3.86841583e+01 45 -8.30174174e+01 1.52549343e+02 -8.32980854e+01 | -8.30174174e+01 1.52549343e+02 -8.32980854e+01 46 1.66516991e+01 -1.75909865e+01 1.75598135e+01 | 1.66516991e+01 -1.75909865e+01 1.75598135e+01 47 -1.82072338e+01 9.56044593e+01 -1.42236507e+01 | -1.82072338e+01 9.56044593e+01 -1.42236507e+01 48 -2.66514297e+01 -1.02389534e+02 -2.25616604e+01 | -2.66514297e+01 -1.02389534e+02 -2.25616604e+01 49 -1.75944263e+01 1.48810266e+01 -3.39538241e+01 | -1.75944263e+01 1.48810266e+01 -3.39538241e+01 50 -6.20649146e+01 -1.02690306e+02 1.26671470e+02 | -6.20649146e+01 -1.02690306e+02 1.26671470e+02 51 -4.81130841e+01 -2.93014341e+01 3.62622086e+01 | -4.81130841e+01 -2.93014341e+01 3.62622086e+01 52 1.42535041e+02 -1.40299365e+02 -8.16974485e+00 | 1.42535041e+02 -1.40299365e+02 -8.16974485e+00 53 3.43559345e+01 -6.18647474e+00 -1.76720444e+01 | 3.43559345e+01 -6.18647474e+00 -1.76720444e+01 54 3.41762646e+00 -6.36978827e+01 1.42698018e+01 | 3.41762646e+00 -6.36978827e+01 1.42698018e+01 55 3.22866575e+01 1.11628439e+01 3.42401414e+01 | 3.22866575e+01 1.11628439e+01 3.42401414e+01 56 -3.00000210e+01 2.55631617e+01 -3.73204173e+01 | -3.00000210e+01 2.55631617e+01 -3.73204173e+01 57 -5.82471901e+00 9.21763260e+01 1.12135605e+01 | -5.82471901e+00 9.21763260e+01 1.12135605e+01 58 1.91876949e+01 3.27116276e+01 1.86930211e+00 | 1.91876949e+01 3.27116276e+01 1.86930211e+00 59 -3.28107586e+01 6.79435474e+01 -4.34140548e+01 | -3.28107586e+01 6.79435474e+01 -4.34140548e+01 60 2.69856920e+01 6.52836154e+01 1.92471219e+01 | 2.69856920e+01 6.52836154e+01 1.92471219e+01 61 2.48876330e+01 7.64222048e+01 2.46287778e+01 | 2.48876330e+01 7.64222048e+01 2.46287778e+01 62 -2.85904106e+01 2.67023380e+01 -3.92842870e+01 | -2.85904106e+01 2.67023380e+01 -3.92842870e+01 63 2.21047359e+01 9.06912265e+01 -1.55660801e+00 | 2.21047359e+01 9.06912265e+01 -1.55660801e+00 64 1.06687892e+01 -6.53075985e+01 1.20963946e+01 | 1.06687892e+01 -6.53075985e+01 1.20963946e+01 65 -3.87887509e+00 -3.66526838e+01 2.70164322e+01 | -3.87887509e+00 -3.66526838e+01 2.70164322e+01 66 -8.23842637e+01 -9.04351244e+01 -1.19913659e+02 | -8.23842637e+01 -9.04351244e+01 -1.19913659e+02 67 -2.37989608e+01 -2.95519394e+01 -1.47869479e+01 | -2.37989608e+01 -2.95519394e+01 -1.47869479e+01 68 -3.36157456e+01 -6.48996439e+01 -3.48588968e+01 | -3.36157456e+01 -6.48996439e+01 -3.48588968e+01 69 -1.26458406e+01 -7.24154657e+01 3.56324802e+01 | -1.26458406e+01 -7.24154657e+01 3.56324802e+01 70 4.35848277e+01 -5.78675425e+01 3.32237681e+01 | 4.35848277e+01 -5.78675425e+01 3.32237681e+01 71 1.32699889e+01 -8.47371829e+01 -1.29344141e+01 | 1.32699889e+01 -8.47371829e+01 -1.29344141e+01 72 -2.39480919e+01 -6.32184299e+00 -1.82039958e+00 | -2.39480919e+01 -6.32184299e+00 -1.82039958e+00 73 3.48888001e+01 1.49192841e+02 -4.27554782e+00 | 3.48888001e+01 1.49192841e+02 -4.27554782e+00 74 1.74868505e+01 1.38414845e+01 2.90516474e+01 | 1.74868505e+01 1.38414845e+01 2.90516474e+01 75 7.03949870e+01 5.05072733e+01 1.05745481e+02 | 7.03949870e+01 5.05072733e+01 1.05745481e+02 76 2.04392353e+01 5.11168712e+00 -3.86841583e+01 | 2.04392353e+01 5.11168712e+00 -3.86841583e+01 77 -8.30174174e+01 1.52549343e+02 -8.32980854e+01 | -8.30174174e+01 1.52549343e+02 -8.32980854e+01 78 1.66516991e+01 -1.75909865e+01 1.75598135e+01 | 1.66516991e+01 -1.75909865e+01 1.75598135e+01 79 -1.82072338e+01 9.56044593e+01 -1.42236507e+01 | -1.82072338e+01 9.56044593e+01 -1.42236507e+01 80 -2.66514297e+01 -1.02389534e+02 -2.25616604e+01 | -2.66514297e+01 -1.02389534e+02 -2.25616604e+01 81 -1.75944263e+01 1.48810266e+01 -3.39538241e+01 | -1.75944263e+01 1.48810266e+01 -3.39538241e+01 82 -6.20649146e+01 -1.02690306e+02 1.26671470e+02 | -6.20649146e+01 -1.02690306e+02 1.26671470e+02 83 -4.81130841e+01 -2.93014341e+01 3.62622086e+01 | -4.81130841e+01 -2.93014341e+01 3.62622086e+01 84 1.42535041e+02 -1.40299365e+02 -8.16974485e+00 | 1.42535041e+02 -1.40299365e+02 -8.16974485e+00 85 3.43559345e+01 -6.18647474e+00 -1.76720444e+01 | 3.43559345e+01 -6.18647474e+00 -1.76720444e+01 86 3.41762646e+00 -6.36978827e+01 1.42698018e+01 | 3.41762646e+00 -6.36978827e+01 1.42698018e+01 87 3.22866575e+01 1.11628439e+01 3.42401414e+01 | 3.22866575e+01 1.11628439e+01 3.42401414e+01 88 -3.00000210e+01 2.55631617e+01 -3.73204173e+01 | -3.00000210e+01 2.55631617e+01 -3.73204173e+01 89 -5.82471901e+00 9.21763260e+01 1.12135605e+01 | -5.82471901e+00 9.21763260e+01 1.12135605e+01 90 1.91876949e+01 3.27116276e+01 1.86930211e+00 | 1.91876949e+01 3.27116276e+01 1.86930211e+00 91 -3.28107586e+01 6.79435474e+01 -4.34140548e+01 | -3.28107586e+01 6.79435474e+01 -4.34140548e+01 92 2.69856920e+01 6.52836154e+01 1.92471219e+01 | 2.69856920e+01 6.52836154e+01 1.92471219e+01 93 2.48876330e+01 7.64222048e+01 2.46287778e+01 | 2.48876330e+01 7.64222048e+01 2.46287778e+01 94 -2.85904106e+01 2.67023380e+01 -3.92842870e+01 | -2.85904106e+01 2.67023380e+01 -3.92842870e+01 95 2.21047359e+01 9.06912265e+01 -1.55660801e+00 | 2.21047359e+01 9.06912265e+01 -1.55660801e+00 96 1.06687892e+01 -6.53075985e+01 1.20963946e+01 | 1.06687892e+01 -6.53075985e+01 1.20963946e+01 97 -3.87887509e+00 -3.66526838e+01 2.70164322e+01 | -3.87887509e+00 -3.66526838e+01 2.70164322e+01 98 -8.23842637e+01 -9.04351244e+01 -1.19913659e+02 | -8.23842637e+01 -9.04351244e+01 -1.19913659e+02 99 -2.37989608e+01 -2.95519394e+01 -1.47869479e+01 | -2.37989608e+01 -2.95519394e+01 -1.47869479e+01 100 -3.36157456e+01 -6.48996439e+01 -3.48588968e+01 | -3.36157456e+01 -6.48996439e+01 -3.48588968e+01 101 -1.26458406e+01 -7.24154657e+01 3.56324802e+01 | -1.26458406e+01 -7.24154657e+01 3.56324802e+01 102 4.35848277e+01 -5.78675425e+01 3.32237681e+01 | 4.35848277e+01 -5.78675425e+01 3.32237681e+01 103 1.32699889e+01 -8.47371829e+01 -1.29344141e+01 | 1.32699889e+01 -8.47371829e+01 -1.29344141e+01 104 -2.39480919e+01 -6.32184299e+00 -1.82039958e+00 | -2.39480919e+01 -6.32184299e+00 -1.82039958e+00 105 3.48888001e+01 1.49192841e+02 -4.27554782e+00 | 3.48888001e+01 1.49192841e+02 -4.27554782e+00 106 1.74868505e+01 1.38414845e+01 2.90516474e+01 | 1.74868505e+01 1.38414845e+01 2.90516474e+01 107 7.03949870e+01 5.05072733e+01 1.05745481e+02 | 7.03949870e+01 5.05072733e+01 1.05745481e+02 108 2.04392353e+01 5.11168712e+00 -3.86841583e+01 | 2.04392353e+01 5.11168712e+00 -3.86841583e+01 109 -8.30174174e+01 1.52549343e+02 -8.32980854e+01 | -8.30174174e+01 1.52549343e+02 -8.32980854e+01 110 1.66516991e+01 -1.75909865e+01 1.75598135e+01 | 1.66516991e+01 -1.75909865e+01 1.75598135e+01 111 -1.82072338e+01 9.56044593e+01 -1.42236507e+01 | -1.82072338e+01 9.56044593e+01 -1.42236507e+01 112 -2.66514297e+01 -1.02389534e+02 -2.25616604e+01 | -2.66514297e+01 -1.02389534e+02 -2.25616604e+01 113 -1.75944263e+01 1.48810266e+01 -3.39538241e+01 | -1.75944263e+01 1.48810266e+01 -3.39538241e+01 114 -6.20649146e+01 -1.02690306e+02 1.26671470e+02 | -6.20649146e+01 -1.02690306e+02 1.26671470e+02 115 -4.81130841e+01 -2.93014341e+01 3.62622086e+01 | -4.81130841e+01 -2.93014341e+01 3.62622086e+01 116 1.42535041e+02 -1.40299365e+02 -8.16974485e+00 | 1.42535041e+02 -1.40299365e+02 -8.16974485e+00 117 3.43559345e+01 -6.18647474e+00 -1.76720444e+01 | 3.43559345e+01 -6.18647474e+00 -1.76720444e+01 118 3.41762646e+00 -6.36978827e+01 1.42698018e+01 | 3.41762646e+00 -6.36978827e+01 1.42698018e+01 119 3.22866575e+01 1.11628439e+01 3.42401414e+01 | 3.22866575e+01 1.11628439e+01 3.42401414e+01 120 -3.00000210e+01 2.55631617e+01 -3.73204173e+01 | -3.00000210e+01 2.55631617e+01 -3.73204173e+01 121 -5.82471901e+00 9.21763260e+01 1.12135605e+01 | -5.82471901e+00 9.21763260e+01 1.12135605e+01 122 1.91876949e+01 3.27116276e+01 1.86930211e+00 | 1.91876949e+01 3.27116276e+01 1.86930211e+00 123 -3.28107586e+01 6.79435474e+01 -4.34140548e+01 | -3.28107586e+01 6.79435474e+01 -4.34140548e+01 124 2.69856920e+01 6.52836154e+01 1.92471219e+01 | 2.69856920e+01 6.52836154e+01 1.92471219e+01 125 2.48876330e+01 7.64222048e+01 2.46287778e+01 | 2.48876330e+01 7.64222048e+01 2.46287778e+01 126 -2.85904106e+01 2.67023380e+01 -3.92842870e+01 | -2.85904106e+01 2.67023380e+01 -3.92842870e+01 127 2.21047359e+01 9.06912265e+01 -1.55660801e+00 | 2.21047359e+01 9.06912265e+01 -1.55660801e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = TFF (Configuration in file "config-CdHgSSeTeZn-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)) = 2717.81064478 2^p V(r_1,...,r_N) = 2717.81064478 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 1.67527291e+00 -6.14141468e+01 -6.81414908e+01 | 1.67527291e+00 -6.14141468e+01 -6.81414908e+01 1 8.82815912e+00 -6.68998744e+01 -1.35855022e+02 | 8.82815912e+00 -6.68998744e+01 -1.35855022e+02 2 -3.88283432e+01 -1.10969729e+02 1.45736383e+01 | -3.88283432e+01 -1.10969729e+02 1.45736383e+01 3 2.06068157e+01 -2.62340480e+01 -8.09057468e+00 | 2.06068157e+01 -2.62340480e+01 -8.09057468e+00 4 2.87527750e+01 -6.98480388e+01 -9.83869636e+01 | 2.87527750e+01 -6.98480388e+01 -9.83869636e+01 5 -1.53674193e+01 -1.18164561e+01 -1.01825287e+02 | -1.53674193e+01 -1.18164561e+01 -1.01825287e+02 6 5.13652200e+01 -1.46712602e+02 -7.34978999e+01 | 5.13652200e+01 -1.46712602e+02 -7.34978999e+01 7 -5.14016122e-01 3.18117241e+00 -8.21282447e+00 | -5.14016122e-01 3.18117241e+00 -8.21282447e+00 8 -6.47401626e+01 3.20084266e+01 -1.18739919e+02 | -6.47401626e+01 3.20084266e+01 -1.18739919e+02 9 2.11167145e+01 8.62744490e+01 -1.01539461e+02 | 2.11167145e+01 8.62744490e+01 -1.01539461e+02 10 6.20316631e+01 2.48513777e+01 1.84791956e+01 | 6.20316631e+01 2.48513777e+01 1.84791956e+01 11 -5.71211410e+01 1.24324895e+02 2.54448445e+01 | -5.71211410e+01 1.24324895e+02 2.54448445e+01 12 4.84522759e+01 5.16543529e+01 -1.35089732e+02 | 4.84522759e+01 5.16543529e+01 -1.35089732e+02 13 -5.82117929e+00 3.51818577e+01 -3.95778747e+01 | -5.82117929e+00 3.51818577e+01 -3.95778747e+01 14 -1.57930766e+01 3.96054535e+01 -3.04041814e+01 | -1.57930766e+01 3.96054535e+01 -3.04041814e+01 15 -1.14947458e+01 6.60539466e+01 -1.38254460e+01 | -1.14947458e+01 6.60539466e+01 -1.38254460e+01 16 2.11957365e+01 -1.23954201e+02 1.86855907e+00 | 2.11957365e+01 -1.23954201e+02 1.86855907e+00 17 -1.05028857e+01 2.50279245e+01 2.81971385e+01 | -1.05028857e+01 2.50279245e+01 2.81971385e+01 18 1.27657687e+01 -1.01057977e+02 7.48695162e+01 | 1.27657687e+01 -1.01057977e+02 7.48695162e+01 19 -2.56902656e+01 5.01293667e+00 7.50017591e+01 | -2.56902656e+01 5.01293667e+00 7.50017591e+01 20 -6.18855294e+01 -1.01270173e+02 7.04320965e+01 | -6.18855294e+01 -1.01270173e+02 7.04320965e+01 21 -1.69084026e+01 3.84986244e+01 6.57541472e+01 | -1.69084026e+01 3.84986244e+01 6.57541472e+01 22 3.29578273e+00 -3.73591968e+01 5.54060332e+01 | 3.29578273e+00 -3.73591968e+01 5.54060332e+01 23 3.22119587e+01 1.60318538e+01 9.60243728e+01 | 3.22119587e+01 1.60318538e+01 9.60243728e+01 24 2.16061819e+01 3.11564219e+01 7.20410305e+01 | 2.16061819e+01 3.11564219e+01 7.20410305e+01 25 1.45166493e+01 6.32073296e+01 2.78143290e+01 | 1.45166493e+01 6.32073296e+01 2.78143290e+01 26 -1.13076690e+01 3.26252116e+01 4.45579092e+01 | -1.13076690e+01 3.26252116e+01 4.45579092e+01 27 7.95786325e+00 2.39391095e+01 5.87559726e+01 | 7.95786325e+00 2.39391095e+01 5.87559726e+01 28 -2.95449674e+01 5.34480796e+01 6.84530866e+01 | -2.95449674e+01 5.34480796e+01 6.84530866e+01 29 1.61524448e+01 5.69274370e+01 2.52063609e+01 | 1.61524448e+01 5.69274370e+01 2.52063609e+01 30 7.64854549e+00 1.77578446e+01 6.58548486e+01 | 7.64854549e+00 1.77578446e+01 6.58548486e+01 31 -1.46600241e+01 3.07677382e+01 4.44518389e+01 | -1.46600241e+01 3.07677382e+01 4.44518389e+01 32 1.67527291e+00 -6.14141468e+01 -6.81414908e+01 | 1.67527291e+00 -6.14141468e+01 -6.81414908e+01 33 8.82815912e+00 -6.68998744e+01 -1.35855022e+02 | 8.82815912e+00 -6.68998744e+01 -1.35855022e+02 34 -3.88283432e+01 -1.10969729e+02 1.45736383e+01 | -3.88283432e+01 -1.10969729e+02 1.45736383e+01 35 2.06068157e+01 -2.62340480e+01 -8.09057468e+00 | 2.06068157e+01 -2.62340480e+01 -8.09057468e+00 36 2.87527750e+01 -6.98480388e+01 -9.83869636e+01 | 2.87527750e+01 -6.98480388e+01 -9.83869636e+01 37 -1.53674193e+01 -1.18164561e+01 -1.01825287e+02 | -1.53674193e+01 -1.18164561e+01 -1.01825287e+02 38 5.13652200e+01 -1.46712602e+02 -7.34978999e+01 | 5.13652200e+01 -1.46712602e+02 -7.34978999e+01 39 -5.14016122e-01 3.18117241e+00 -8.21282447e+00 | -5.14016122e-01 3.18117241e+00 -8.21282447e+00 40 -6.47401626e+01 3.20084266e+01 -1.18739919e+02 | -6.47401626e+01 3.20084266e+01 -1.18739919e+02 41 2.11167145e+01 8.62744490e+01 -1.01539461e+02 | 2.11167145e+01 8.62744490e+01 -1.01539461e+02 42 6.20316631e+01 2.48513777e+01 1.84791956e+01 | 6.20316631e+01 2.48513777e+01 1.84791956e+01 43 -5.71211410e+01 1.24324895e+02 2.54448445e+01 | -5.71211410e+01 1.24324895e+02 2.54448445e+01 44 4.84522759e+01 5.16543529e+01 -1.35089732e+02 | 4.84522759e+01 5.16543529e+01 -1.35089732e+02 45 -5.82117929e+00 3.51818577e+01 -3.95778747e+01 | -5.82117929e+00 3.51818577e+01 -3.95778747e+01 46 -1.57930766e+01 3.96054535e+01 -3.04041814e+01 | -1.57930766e+01 3.96054535e+01 -3.04041814e+01 47 -1.14947458e+01 6.60539466e+01 -1.38254460e+01 | -1.14947458e+01 6.60539466e+01 -1.38254460e+01 48 2.11957365e+01 -1.23954201e+02 1.86855907e+00 | 2.11957365e+01 -1.23954201e+02 1.86855907e+00 49 -1.05028857e+01 2.50279245e+01 2.81971385e+01 | -1.05028857e+01 2.50279245e+01 2.81971385e+01 50 1.27657687e+01 -1.01057977e+02 7.48695162e+01 | 1.27657687e+01 -1.01057977e+02 7.48695162e+01 51 -2.56902656e+01 5.01293667e+00 7.50017591e+01 | -2.56902656e+01 5.01293667e+00 7.50017591e+01 52 -6.18855294e+01 -1.01270173e+02 7.04320965e+01 | -6.18855294e+01 -1.01270173e+02 7.04320965e+01 53 -1.69084026e+01 3.84986244e+01 6.57541472e+01 | -1.69084026e+01 3.84986244e+01 6.57541472e+01 54 3.29578273e+00 -3.73591968e+01 5.54060332e+01 | 3.29578273e+00 -3.73591968e+01 5.54060332e+01 55 3.22119587e+01 1.60318538e+01 9.60243728e+01 | 3.22119587e+01 1.60318538e+01 9.60243728e+01 56 2.16061819e+01 3.11564219e+01 7.20410305e+01 | 2.16061819e+01 3.11564219e+01 7.20410305e+01 57 1.45166493e+01 6.32073296e+01 2.78143290e+01 | 1.45166493e+01 6.32073296e+01 2.78143290e+01 58 -1.13076690e+01 3.26252116e+01 4.45579092e+01 | -1.13076690e+01 3.26252116e+01 4.45579092e+01 59 7.95786325e+00 2.39391095e+01 5.87559726e+01 | 7.95786325e+00 2.39391095e+01 5.87559726e+01 60 -2.95449674e+01 5.34480796e+01 6.84530866e+01 | -2.95449674e+01 5.34480796e+01 6.84530866e+01 61 1.61524448e+01 5.69274370e+01 2.52063609e+01 | 1.61524448e+01 5.69274370e+01 2.52063609e+01 62 7.64854549e+00 1.77578446e+01 6.58548486e+01 | 7.64854549e+00 1.77578446e+01 6.58548486e+01 63 -1.46600241e+01 3.07677382e+01 4.44518389e+01 | -1.46600241e+01 3.07677382e+01 4.44518389e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTT (Configuration in file "config-CdHgSSeTeZn-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)) = 7770.53497759 2^p V(r_1,...,r_N) = 7770.53497759 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 -7.17574963e+01 4.44649919e+00 -1.67189444e+01 | -7.17574963e+01 4.44649919e+00 -1.67189444e+01 1 -9.25104729e+01 5.08802253e+01 -4.88364309e+01 | -9.25104729e+01 5.08802253e+01 -4.88364309e+01 2 -5.45401364e+01 -7.18937403e+01 4.19823475e+01 | -5.45401364e+01 -7.18937403e+01 4.19823475e+01 3 -1.10908729e+02 1.20907775e+01 2.90746491e+00 | -1.10908729e+02 1.20907775e+01 2.90746491e+00 4 4.99986412e+01 -5.51867363e+01 -1.79746951e+01 | 4.99986412e+01 -5.51867363e+01 -1.79746951e+01 5 1.23173193e+02 -4.09507572e+01 -5.48050256e+01 | 1.23173193e+02 -4.09507572e+01 -5.48050256e+01 6 9.75880426e+01 -7.68525839e+01 -7.54593585e+00 | 9.75880426e+01 -7.68525839e+01 -7.54593585e+00 7 1.92677130e+01 -6.93556474e+01 1.80779355e+01 | 1.92677130e+01 -6.93556474e+01 1.80779355e+01 8 -1.49429617e+02 1.49639497e+00 -3.89155562e+01 | -1.49429617e+02 1.49639497e+00 -3.89155562e+01 9 -7.21853040e+00 3.56162571e+01 -2.68364889e+01 | -7.21853040e+00 3.56162571e+01 -2.68364889e+01 10 -3.93953630e+01 -1.04443346e+00 3.08705144e+01 | -3.93953630e+01 -1.04443346e+00 3.08705144e+01 11 -1.09183239e+02 8.99535574e+00 4.23469592e+00 | -1.09183239e+02 8.99535574e+00 4.23469592e+00 12 3.18238972e+01 2.33435811e+01 -4.59460954e+01 | 3.18238972e+01 2.33435811e+01 -4.59460954e+01 13 1.02307626e+02 3.80980003e+01 -1.62928722e+01 | 1.02307626e+02 3.80980003e+01 -1.62928722e+01 14 1.69229216e+02 7.99447705e+01 2.15460006e+01 | 1.69229216e+02 7.99447705e+01 2.15460006e+01 15 8.42968866e+00 -2.20580149e+00 4.33691380e+01 | 8.42968866e+00 -2.20580149e+00 4.33691380e+01 16 -9.49998914e+01 -1.34398734e+01 2.99527094e+01 | -9.49998914e+01 -1.34398734e+01 2.99527094e+01 17 -5.36693219e+01 -3.45863742e+01 -1.98414363e+01 | -5.36693219e+01 -3.45863742e+01 -1.98414363e+01 18 -3.93924987e+01 -9.20777586e+00 8.08451967e+00 | -3.93924987e+01 -9.20777586e+00 8.08451967e+00 19 -9.11006691e+01 -1.06115675e+01 -1.54982184e+01 | -9.11006691e+01 -1.06115675e+01 -1.54982184e+01 20 5.77551440e+01 -6.28903336e+01 -1.23360952e+01 | 5.77551440e+01 -6.28903336e+01 -1.23360952e+01 21 1.31646435e+02 -1.21544682e+01 5.43260638e+01 | 1.31646435e+02 -1.21544682e+01 5.43260638e+01 22 9.18985207e+01 9.26156252e+00 -2.64043187e+01 | 9.18985207e+01 9.26156252e+00 -2.64043187e+01 23 2.42927456e+01 -5.17190738e+01 -2.47204491e+01 | 2.42927456e+01 -5.17190738e+01 -2.47204491e+01 24 -7.93695208e+01 1.43689778e+01 6.88481178e+00 | -7.93695208e+01 1.43689778e+01 6.88481178e+00 25 7.41867595e-01 3.54430544e+01 5.33854327e+01 | 7.41867595e-01 3.54430544e+01 5.33854327e+01 26 -8.35321481e+00 5.97603305e+01 4.39632492e+01 | -8.35321481e+00 5.97603305e+01 4.39632492e+01 27 -8.82512370e+01 2.19961547e+01 4.88405246e+00 | -8.82512370e+01 2.19961547e+01 4.88405246e+00 28 7.28945113e+00 8.65638890e+01 6.70151111e+01 | 7.28945113e+00 8.65638890e+01 6.70151111e+01 29 5.14861417e+01 2.03137112e+01 1.33291243e+00 | 5.14861417e+01 2.03137112e+01 1.33291243e+00 30 1.01348448e+02 3.99546989e+01 -2.57138154e+01 | 1.01348448e+02 3.99546989e+01 -2.57138154e+01 31 2.18031664e+01 -3.04750743e+01 -3.44305818e+01 | 2.18031664e+01 -3.04750743e+01 -3.44305818e+01 32 -7.17574963e+01 4.44649919e+00 -1.67189444e+01 | -7.17574963e+01 4.44649919e+00 -1.67189444e+01 33 -9.25104729e+01 5.08802253e+01 -4.88364309e+01 | -9.25104729e+01 5.08802253e+01 -4.88364309e+01 34 -5.45401364e+01 -7.18937403e+01 4.19823475e+01 | -5.45401364e+01 -7.18937403e+01 4.19823475e+01 35 -1.10908729e+02 1.20907775e+01 2.90746491e+00 | -1.10908729e+02 1.20907775e+01 2.90746491e+00 36 4.99986412e+01 -5.51867363e+01 -1.79746951e+01 | 4.99986412e+01 -5.51867363e+01 -1.79746951e+01 37 1.23173193e+02 -4.09507572e+01 -5.48050256e+01 | 1.23173193e+02 -4.09507572e+01 -5.48050256e+01 38 9.75880426e+01 -7.68525839e+01 -7.54593585e+00 | 9.75880426e+01 -7.68525839e+01 -7.54593585e+00 39 1.92677130e+01 -6.93556474e+01 1.80779355e+01 | 1.92677130e+01 -6.93556474e+01 1.80779355e+01 40 -1.49429617e+02 1.49639497e+00 -3.89155562e+01 | -1.49429617e+02 1.49639497e+00 -3.89155562e+01 41 -7.21853040e+00 3.56162571e+01 -2.68364889e+01 | -7.21853040e+00 3.56162571e+01 -2.68364889e+01 42 -3.93953630e+01 -1.04443346e+00 3.08705144e+01 | -3.93953630e+01 -1.04443346e+00 3.08705144e+01 43 -1.09183239e+02 8.99535574e+00 4.23469592e+00 | -1.09183239e+02 8.99535574e+00 4.23469592e+00 44 3.18238972e+01 2.33435811e+01 -4.59460954e+01 | 3.18238972e+01 2.33435811e+01 -4.59460954e+01 45 1.02307626e+02 3.80980003e+01 -1.62928722e+01 | 1.02307626e+02 3.80980003e+01 -1.62928722e+01 46 1.69229216e+02 7.99447705e+01 2.15460006e+01 | 1.69229216e+02 7.99447705e+01 2.15460006e+01 47 8.42968866e+00 -2.20580149e+00 4.33691380e+01 | 8.42968866e+00 -2.20580149e+00 4.33691380e+01 48 -9.49998914e+01 -1.34398734e+01 2.99527094e+01 | -9.49998914e+01 -1.34398734e+01 2.99527094e+01 49 -5.36693219e+01 -3.45863742e+01 -1.98414363e+01 | -5.36693219e+01 -3.45863742e+01 -1.98414363e+01 50 -3.93924987e+01 -9.20777586e+00 8.08451967e+00 | -3.93924987e+01 -9.20777586e+00 8.08451967e+00 51 -9.11006691e+01 -1.06115675e+01 -1.54982184e+01 | -9.11006691e+01 -1.06115675e+01 -1.54982184e+01 52 5.77551440e+01 -6.28903336e+01 -1.23360952e+01 | 5.77551440e+01 -6.28903336e+01 -1.23360952e+01 53 1.31646435e+02 -1.21544682e+01 5.43260638e+01 | 1.31646435e+02 -1.21544682e+01 5.43260638e+01 54 9.18985207e+01 9.26156252e+00 -2.64043187e+01 | 9.18985207e+01 9.26156252e+00 -2.64043187e+01 55 2.42927456e+01 -5.17190738e+01 -2.47204491e+01 | 2.42927456e+01 -5.17190738e+01 -2.47204491e+01 56 -7.93695208e+01 1.43689778e+01 6.88481178e+00 | -7.93695208e+01 1.43689778e+01 6.88481178e+00 57 7.41867595e-01 3.54430544e+01 5.33854327e+01 | 7.41867595e-01 3.54430544e+01 5.33854327e+01 58 -8.35321481e+00 5.97603305e+01 4.39632492e+01 | -8.35321481e+00 5.97603305e+01 4.39632492e+01 59 -8.82512370e+01 2.19961547e+01 4.88405246e+00 | -8.82512370e+01 2.19961547e+01 4.88405246e+00 60 7.28945113e+00 8.65638890e+01 6.70151111e+01 | 7.28945113e+00 8.65638890e+01 6.70151111e+01 61 5.14861417e+01 2.03137112e+01 1.33291243e+00 | 5.14861417e+01 2.03137112e+01 1.33291243e+00 62 1.01348448e+02 3.99546989e+01 -2.57138154e+01 | 1.01348448e+02 3.99546989e+01 -2.57138154e+01 63 2.18031664e+01 -3.04750743e+01 -3.44305818e+01 | 2.18031664e+01 -3.04750743e+01 -3.44305818e+01 64 -7.17574963e+01 4.44649919e+00 -1.67189444e+01 | -7.17574963e+01 4.44649919e+00 -1.67189444e+01 65 -9.25104729e+01 5.08802253e+01 -4.88364309e+01 | -9.25104729e+01 5.08802253e+01 -4.88364309e+01 66 -5.45401364e+01 -7.18937403e+01 4.19823475e+01 | -5.45401364e+01 -7.18937403e+01 4.19823475e+01 67 -1.10908729e+02 1.20907775e+01 2.90746491e+00 | -1.10908729e+02 1.20907775e+01 2.90746491e+00 68 4.99986412e+01 -5.51867363e+01 -1.79746951e+01 | 4.99986412e+01 -5.51867363e+01 -1.79746951e+01 69 1.23173193e+02 -4.09507572e+01 -5.48050256e+01 | 1.23173193e+02 -4.09507572e+01 -5.48050256e+01 70 9.75880426e+01 -7.68525839e+01 -7.54593585e+00 | 9.75880426e+01 -7.68525839e+01 -7.54593585e+00 71 1.92677130e+01 -6.93556474e+01 1.80779355e+01 | 1.92677130e+01 -6.93556474e+01 1.80779355e+01 72 -1.49429617e+02 1.49639497e+00 -3.89155562e+01 | -1.49429617e+02 1.49639497e+00 -3.89155562e+01 73 -7.21853040e+00 3.56162571e+01 -2.68364889e+01 | -7.21853040e+00 3.56162571e+01 -2.68364889e+01 74 -3.93953630e+01 -1.04443346e+00 3.08705144e+01 | -3.93953630e+01 -1.04443346e+00 3.08705144e+01 75 -1.09183239e+02 8.99535574e+00 4.23469592e+00 | -1.09183239e+02 8.99535574e+00 4.23469592e+00 76 3.18238972e+01 2.33435811e+01 -4.59460954e+01 | 3.18238972e+01 2.33435811e+01 -4.59460954e+01 77 1.02307626e+02 3.80980003e+01 -1.62928722e+01 | 1.02307626e+02 3.80980003e+01 -1.62928722e+01 78 1.69229216e+02 7.99447705e+01 2.15460006e+01 | 1.69229216e+02 7.99447705e+01 2.15460006e+01 79 8.42968866e+00 -2.20580149e+00 4.33691380e+01 | 8.42968866e+00 -2.20580149e+00 4.33691380e+01 80 -9.49998914e+01 -1.34398734e+01 2.99527094e+01 | -9.49998914e+01 -1.34398734e+01 2.99527094e+01 81 -5.36693219e+01 -3.45863742e+01 -1.98414363e+01 | -5.36693219e+01 -3.45863742e+01 -1.98414363e+01 82 -3.93924987e+01 -9.20777586e+00 8.08451967e+00 | -3.93924987e+01 -9.20777586e+00 8.08451967e+00 83 -9.11006691e+01 -1.06115675e+01 -1.54982184e+01 | -9.11006691e+01 -1.06115675e+01 -1.54982184e+01 84 5.77551440e+01 -6.28903336e+01 -1.23360952e+01 | 5.77551440e+01 -6.28903336e+01 -1.23360952e+01 85 1.31646435e+02 -1.21544682e+01 5.43260638e+01 | 1.31646435e+02 -1.21544682e+01 5.43260638e+01 86 9.18985207e+01 9.26156252e+00 -2.64043187e+01 | 9.18985207e+01 9.26156252e+00 -2.64043187e+01 87 2.42927456e+01 -5.17190738e+01 -2.47204491e+01 | 2.42927456e+01 -5.17190738e+01 -2.47204491e+01 88 -7.93695208e+01 1.43689778e+01 6.88481178e+00 | -7.93695208e+01 1.43689778e+01 6.88481178e+00 89 7.41867595e-01 3.54430544e+01 5.33854327e+01 | 7.41867595e-01 3.54430544e+01 5.33854327e+01 90 -8.35321481e+00 5.97603305e+01 4.39632492e+01 | -8.35321481e+00 5.97603305e+01 4.39632492e+01 91 -8.82512370e+01 2.19961547e+01 4.88405246e+00 | -8.82512370e+01 2.19961547e+01 4.88405246e+00 92 7.28945113e+00 8.65638890e+01 6.70151111e+01 | 7.28945113e+00 8.65638890e+01 6.70151111e+01 93 5.14861417e+01 2.03137112e+01 1.33291243e+00 | 5.14861417e+01 2.03137112e+01 1.33291243e+00 94 1.01348448e+02 3.99546989e+01 -2.57138154e+01 | 1.01348448e+02 3.99546989e+01 -2.57138154e+01 95 2.18031664e+01 -3.04750743e+01 -3.44305818e+01 | 2.18031664e+01 -3.04750743e+01 -3.44305818e+01 96 -7.17574963e+01 4.44649919e+00 -1.67189444e+01 | -7.17574963e+01 4.44649919e+00 -1.67189444e+01 97 -9.25104729e+01 5.08802253e+01 -4.88364309e+01 | -9.25104729e+01 5.08802253e+01 -4.88364309e+01 98 -5.45401364e+01 -7.18937403e+01 4.19823475e+01 | -5.45401364e+01 -7.18937403e+01 4.19823475e+01 99 -1.10908729e+02 1.20907775e+01 2.90746491e+00 | -1.10908729e+02 1.20907775e+01 2.90746491e+00 100 4.99986412e+01 -5.51867363e+01 -1.79746951e+01 | 4.99986412e+01 -5.51867363e+01 -1.79746951e+01 101 1.23173193e+02 -4.09507572e+01 -5.48050256e+01 | 1.23173193e+02 -4.09507572e+01 -5.48050256e+01 102 9.75880426e+01 -7.68525839e+01 -7.54593585e+00 | 9.75880426e+01 -7.68525839e+01 -7.54593585e+00 103 1.92677130e+01 -6.93556474e+01 1.80779355e+01 | 1.92677130e+01 -6.93556474e+01 1.80779355e+01 104 -1.49429617e+02 1.49639497e+00 -3.89155562e+01 | -1.49429617e+02 1.49639497e+00 -3.89155562e+01 105 -7.21853040e+00 3.56162571e+01 -2.68364889e+01 | -7.21853040e+00 3.56162571e+01 -2.68364889e+01 106 -3.93953630e+01 -1.04443346e+00 3.08705144e+01 | -3.93953630e+01 -1.04443346e+00 3.08705144e+01 107 -1.09183239e+02 8.99535574e+00 4.23469592e+00 | -1.09183239e+02 8.99535574e+00 4.23469592e+00 108 3.18238972e+01 2.33435811e+01 -4.59460954e+01 | 3.18238972e+01 2.33435811e+01 -4.59460954e+01 109 1.02307626e+02 3.80980003e+01 -1.62928722e+01 | 1.02307626e+02 3.80980003e+01 -1.62928722e+01 110 1.69229216e+02 7.99447705e+01 2.15460006e+01 | 1.69229216e+02 7.99447705e+01 2.15460006e+01 111 8.42968866e+00 -2.20580149e+00 4.33691380e+01 | 8.42968866e+00 -2.20580149e+00 4.33691380e+01 112 -9.49998914e+01 -1.34398734e+01 2.99527094e+01 | -9.49998914e+01 -1.34398734e+01 2.99527094e+01 113 -5.36693219e+01 -3.45863742e+01 -1.98414363e+01 | -5.36693219e+01 -3.45863742e+01 -1.98414363e+01 114 -3.93924987e+01 -9.20777586e+00 8.08451967e+00 | -3.93924987e+01 -9.20777586e+00 8.08451967e+00 115 -9.11006691e+01 -1.06115675e+01 -1.54982184e+01 | -9.11006691e+01 -1.06115675e+01 -1.54982184e+01 116 5.77551440e+01 -6.28903336e+01 -1.23360952e+01 | 5.77551440e+01 -6.28903336e+01 -1.23360952e+01 117 1.31646435e+02 -1.21544682e+01 5.43260638e+01 | 1.31646435e+02 -1.21544682e+01 5.43260638e+01 118 9.18985207e+01 9.26156252e+00 -2.64043187e+01 | 9.18985207e+01 9.26156252e+00 -2.64043187e+01 119 2.42927456e+01 -5.17190738e+01 -2.47204491e+01 | 2.42927456e+01 -5.17190738e+01 -2.47204491e+01 120 -7.93695208e+01 1.43689778e+01 6.88481178e+00 | -7.93695208e+01 1.43689778e+01 6.88481178e+00 121 7.41867595e-01 3.54430544e+01 5.33854327e+01 | 7.41867595e-01 3.54430544e+01 5.33854327e+01 122 -8.35321481e+00 5.97603305e+01 4.39632492e+01 | -8.35321481e+00 5.97603305e+01 4.39632492e+01 123 -8.82512370e+01 2.19961547e+01 4.88405246e+00 | -8.82512370e+01 2.19961547e+01 4.88405246e+00 124 7.28945113e+00 8.65638890e+01 6.70151111e+01 | 7.28945113e+00 8.65638890e+01 6.70151111e+01 125 5.14861417e+01 2.03137112e+01 1.33291243e+00 | 5.14861417e+01 2.03137112e+01 1.33291243e+00 126 1.01348448e+02 3.99546989e+01 -2.57138154e+01 | 1.01348448e+02 3.99546989e+01 -2.57138154e+01 127 2.18031664e+01 -3.04750743e+01 -3.44305818e+01 | 2.18031664e+01 -3.04750743e+01 -3.44305818e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FTF (Configuration in file "config-CdHgSSeTeZn-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)) = 2557.38345748 2^p V(r_1,...,r_N) = 2557.38345748 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 -4.98461075e+01 8.61931652e+00 -3.72607613e+01 | -4.98461075e+01 8.61931652e+00 -3.72607613e+01 1 -2.13410606e+01 1.46265831e+01 -4.69861658e+01 | -2.13410606e+01 1.46265831e+01 -4.69861658e+01 2 -9.33979402e+01 4.56947655e+01 -8.43122174e+00 | -9.33979402e+01 4.56947655e+01 -8.43122174e+00 3 -8.30378463e+01 -2.22006055e+01 -6.26814664e+01 | -8.30378463e+01 -2.22006055e+01 -6.26814664e+01 4 -7.57918261e+00 1.98141685e+01 -1.14013678e+02 | -7.57918261e+00 1.98141685e+01 -1.14013678e+02 5 3.71913796e+01 1.62580054e+01 -3.05093628e+01 | 3.71913796e+01 1.62580054e+01 -3.05093628e+01 6 1.30633657e+02 1.02858619e+01 -1.30022574e+01 | 1.30633657e+02 1.02858619e+01 -1.30022574e+01 7 2.28838311e-02 5.12866849e+01 -3.01074122e+01 | 2.28838311e-02 5.12866849e+01 -3.01074122e+01 8 -2.80347590e+01 9.90334779e+00 -4.07695601e+01 | -2.80347590e+01 9.90334779e+00 -4.07695601e+01 9 -4.05859275e+01 -2.08429234e+01 -6.42634261e+01 | -4.05859275e+01 -2.08429234e+01 -6.42634261e+01 10 -2.81659349e+01 -2.18915317e+01 -1.70280321e+01 | -2.81659349e+01 -2.18915317e+01 -1.70280321e+01 11 -6.40502002e+01 2.20640379e+01 -7.22315505e+01 | -6.40502002e+01 2.20640379e+01 -7.22315505e+01 12 1.56305732e+01 -1.47999055e+01 -7.39594377e+01 | 1.56305732e+01 -1.47999055e+01 -7.39594377e+01 13 7.31449039e+01 -1.79617656e+01 -8.60010636e+01 | 7.31449039e+01 -1.79617656e+01 -8.60010636e+01 14 1.05572669e+02 -1.99703771e+01 -2.54995740e+01 | 1.05572669e+02 -1.99703771e+01 -2.54995740e+01 15 3.41396032e+01 -3.45695019e+01 -1.32472829e+01 | 3.41396032e+01 -3.45695019e+01 -1.32472829e+01 16 -6.62846034e+01 1.33943558e+01 4.15595515e+00 | -6.62846034e+01 1.33943558e+01 4.15595515e+00 17 5.13387052e+01 1.20387688e+01 2.43566238e+01 | 5.13387052e+01 1.20387688e+01 2.43566238e+01 18 -4.39500425e+01 -6.92178678e-01 1.15597627e+02 | -4.39500425e+01 -6.92178678e-01 1.15597627e+02 19 -6.44607274e+01 4.00764661e+00 6.42529045e+01 | -6.44607274e+01 4.00764661e+00 6.42529045e+01 20 1.42444294e+01 2.23912593e+00 1.76441353e+01 | 1.42444294e+01 2.23912593e+00 1.76441353e+01 21 6.33962445e+01 2.51872451e-01 1.24398424e+01 | 6.33962445e+01 2.51872451e-01 1.24398424e+01 22 9.51930434e+01 -4.54616275e+00 7.22639596e+01 | 9.51930434e+01 -4.54616275e+00 7.22639596e+01 23 2.90077963e+01 7.62850321e+01 1.00924836e+02 | 2.90077963e+01 7.62850321e+01 1.00924836e+02 24 -7.60586821e+01 -2.95406320e+01 2.35146760e+01 | -7.60586821e+01 -2.95406320e+01 2.35146760e+01 25 -6.36196750e+01 6.15183167e+00 -2.36506657e+01 | -6.36196750e+01 6.15183167e+00 -2.36506657e+01 26 -2.62737200e+01 -5.78337456e+01 8.32190444e+01 | -2.62737200e+01 -5.78337456e+01 8.32190444e+01 27 -6.99767858e+01 -7.02084089e+00 6.05389064e+01 | -6.99767858e+01 -7.02084089e+00 6.05389064e+01 28 -1.20948375e+00 -1.13306487e+01 1.35915193e+01 | -1.20948375e+00 -1.13306487e+01 1.35915193e+01 29 8.07205236e+01 -1.85393356e+01 2.03385190e+01 | 8.07205236e+01 -1.85393356e+01 2.03385190e+01 30 5.08119277e+01 -2.96625536e+00 4.52413013e+01 | 5.08119277e+01 -2.96625536e+00 4.52413013e+01 31 4.68243399e+01 -2.82149947e+01 1.01563069e+02 | 4.68243399e+01 -2.82149947e+01 1.01563069e+02 32 -4.98461075e+01 8.61931652e+00 -3.72607613e+01 | -4.98461075e+01 8.61931652e+00 -3.72607613e+01 33 -2.13410606e+01 1.46265831e+01 -4.69861658e+01 | -2.13410606e+01 1.46265831e+01 -4.69861658e+01 34 -9.33979402e+01 4.56947655e+01 -8.43122174e+00 | -9.33979402e+01 4.56947655e+01 -8.43122174e+00 35 -8.30378463e+01 -2.22006055e+01 -6.26814664e+01 | -8.30378463e+01 -2.22006055e+01 -6.26814664e+01 36 -7.57918261e+00 1.98141685e+01 -1.14013678e+02 | -7.57918261e+00 1.98141685e+01 -1.14013678e+02 37 3.71913796e+01 1.62580054e+01 -3.05093628e+01 | 3.71913796e+01 1.62580054e+01 -3.05093628e+01 38 1.30633657e+02 1.02858619e+01 -1.30022574e+01 | 1.30633657e+02 1.02858619e+01 -1.30022574e+01 39 2.28838311e-02 5.12866849e+01 -3.01074122e+01 | 2.28838311e-02 5.12866849e+01 -3.01074122e+01 40 -2.80347590e+01 9.90334779e+00 -4.07695601e+01 | -2.80347590e+01 9.90334779e+00 -4.07695601e+01 41 -4.05859275e+01 -2.08429234e+01 -6.42634261e+01 | -4.05859275e+01 -2.08429234e+01 -6.42634261e+01 42 -2.81659349e+01 -2.18915317e+01 -1.70280321e+01 | -2.81659349e+01 -2.18915317e+01 -1.70280321e+01 43 -6.40502002e+01 2.20640379e+01 -7.22315505e+01 | -6.40502002e+01 2.20640379e+01 -7.22315505e+01 44 1.56305732e+01 -1.47999055e+01 -7.39594377e+01 | 1.56305732e+01 -1.47999055e+01 -7.39594377e+01 45 7.31449039e+01 -1.79617656e+01 -8.60010636e+01 | 7.31449039e+01 -1.79617656e+01 -8.60010636e+01 46 1.05572669e+02 -1.99703771e+01 -2.54995740e+01 | 1.05572669e+02 -1.99703771e+01 -2.54995740e+01 47 3.41396032e+01 -3.45695019e+01 -1.32472829e+01 | 3.41396032e+01 -3.45695019e+01 -1.32472829e+01 48 -6.62846034e+01 1.33943558e+01 4.15595515e+00 | -6.62846034e+01 1.33943558e+01 4.15595515e+00 49 5.13387052e+01 1.20387688e+01 2.43566238e+01 | 5.13387052e+01 1.20387688e+01 2.43566238e+01 50 -4.39500425e+01 -6.92178678e-01 1.15597627e+02 | -4.39500425e+01 -6.92178678e-01 1.15597627e+02 51 -6.44607274e+01 4.00764661e+00 6.42529045e+01 | -6.44607274e+01 4.00764661e+00 6.42529045e+01 52 1.42444294e+01 2.23912593e+00 1.76441353e+01 | 1.42444294e+01 2.23912593e+00 1.76441353e+01 53 6.33962445e+01 2.51872451e-01 1.24398424e+01 | 6.33962445e+01 2.51872451e-01 1.24398424e+01 54 9.51930434e+01 -4.54616275e+00 7.22639596e+01 | 9.51930434e+01 -4.54616275e+00 7.22639596e+01 55 2.90077963e+01 7.62850321e+01 1.00924836e+02 | 2.90077963e+01 7.62850321e+01 1.00924836e+02 56 -7.60586821e+01 -2.95406320e+01 2.35146760e+01 | -7.60586821e+01 -2.95406320e+01 2.35146760e+01 57 -6.36196750e+01 6.15183167e+00 -2.36506657e+01 | -6.36196750e+01 6.15183167e+00 -2.36506657e+01 58 -2.62737200e+01 -5.78337456e+01 8.32190444e+01 | -2.62737200e+01 -5.78337456e+01 8.32190444e+01 59 -6.99767858e+01 -7.02084089e+00 6.05389064e+01 | -6.99767858e+01 -7.02084089e+00 6.05389064e+01 60 -1.20948375e+00 -1.13306487e+01 1.35915193e+01 | -1.20948375e+00 -1.13306487e+01 1.35915193e+01 61 8.07205236e+01 -1.85393356e+01 2.03385190e+01 | 8.07205236e+01 -1.85393356e+01 2.03385190e+01 62 5.08119277e+01 -2.96625536e+00 4.52413013e+01 | 5.08119277e+01 -2.96625536e+00 4.52413013e+01 63 4.68243399e+01 -2.82149947e+01 1.01563069e+02 | 4.68243399e+01 -2.82149947e+01 1.01563069e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn, PBC = FFT (Configuration in file "config-CdHgSSeTeZn-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)) = 2861.38464797 2^p V(r_1,...,r_N) = 2861.38464797 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 -5.96327043e+01 -6.78657903e+01 -4.41581918e+00 | -5.96327043e+01 -6.78657903e+01 -4.41581918e+00 1 -3.98807750e+01 -7.25956058e+01 8.71196537e+01 | -3.98807750e+01 -7.25956058e+01 8.71196537e+01 2 -5.63442102e+00 -6.68950930e+01 7.00854040e+00 | -5.63442102e+00 -6.68950930e+01 7.00854040e+00 3 -8.64016582e+01 -3.64660731e+01 1.44517452e+01 | -8.64016582e+01 -3.64660731e+01 1.44517452e+01 4 3.21380672e+01 -7.84360944e+01 2.58172672e+01 | 3.21380672e+01 -7.84360944e+01 2.58172672e+01 5 7.88326209e+01 -2.70319045e+01 7.48774548e+00 | 7.88326209e+01 -2.70319045e+01 7.48774548e+00 6 2.92463156e+01 -3.24788017e+01 -2.27039935e+01 | 2.92463156e+01 -3.24788017e+01 -2.27039935e+01 7 3.64347166e+01 -3.09328310e+01 -4.33007806e+01 | 3.64347166e+01 -3.09328310e+01 -4.33007806e+01 8 -9.41642289e+01 2.53732706e+01 1.56046748e+01 | -9.41642289e+01 2.53732706e+01 1.56046748e+01 9 -5.06887318e+01 1.17084964e+02 3.44592439e+01 | -5.06887318e+01 1.17084964e+02 3.44592439e+01 10 -2.14460035e+01 4.40106136e+01 1.71248770e+01 | -2.14460035e+01 4.40106136e+01 1.71248770e+01 11 -5.16185351e+01 4.64738728e+01 -1.60489547e+01 | -5.16185351e+01 4.64738728e+01 -1.60489547e+01 12 2.50632111e+01 -2.61404170e+00 3.72531326e+01 | 2.50632111e+01 -2.61404170e+00 3.72531326e+01 13 7.77689481e+01 6.73394527e+01 2.21929604e+01 | 7.77689481e+01 6.73394527e+01 2.21929604e+01 14 7.17722101e+01 7.43979270e+00 -1.46219405e+01 | 7.17722101e+01 7.43979270e+00 -1.46219405e+01 15 4.37501384e+00 9.47727343e+01 1.34513037e+01 | 4.37501384e+00 9.47727343e+01 1.34513037e+01 16 -5.43731687e+01 -5.37351870e+01 -1.85342747e+01 | -5.43731687e+01 -5.37351870e+01 -1.85342747e+01 17 -3.51695711e+01 -1.66929310e+01 -2.97696824e+01 | -3.51695711e+01 -1.66929310e+01 -2.97696824e+01 18 -3.48922920e+01 -1.30186158e+02 9.20015155e+00 | -3.48922920e+01 -1.30186158e+02 9.20015155e+00 19 -9.61423787e+01 -3.12773087e+01 -2.72758051e+01 | -9.61423787e+01 -3.12773087e+01 -2.72758051e+01 20 2.04455468e+01 -1.22449566e+02 -3.14353095e+01 | 2.04455468e+01 -1.22449566e+02 -3.14353095e+01 21 9.18607196e+01 -2.92172045e+01 -1.41003998e+01 | 9.18607196e+01 -2.92172045e+01 -1.41003998e+01 22 5.74661914e+01 -5.22277100e+01 2.07265661e+01 | 5.74661914e+01 -5.22277100e+01 2.07265661e+01 23 4.01808700e+01 -3.32222857e+01 1.79963516e+01 | 4.01808700e+01 -3.32222857e+01 1.79963516e+01 24 -1.11476468e+02 1.04001023e+01 -1.74495281e+01 | -1.11476468e+02 1.04001023e+01 -1.74495281e+01 25 9.70548252e+00 6.96861911e+01 -3.79806637e+01 | 9.70548252e+00 6.96861911e+01 -3.79806637e+01 26 -1.63696364e+01 3.58529400e+01 -4.99644517e+00 | -1.63696364e+01 3.58529400e+01 -4.99644517e+00 27 -8.29362842e+01 8.30415024e+01 4.64734434e+01 | -8.29362842e+01 8.30415024e+01 4.64734434e+01 28 4.32617491e+01 5.29107999e+01 -7.44509423e+01 | 4.32617491e+01 5.29107999e+01 -7.44509423e+01 29 5.77033103e+01 6.62202120e+01 -1.28207324e+01 | 5.77033103e+01 6.62202120e+01 -1.28207324e+01 30 1.32210168e+02 1.89402999e+01 8.24751504e-01 | 1.32210168e+02 1.89402999e+01 8.24751504e-01 31 3.23617160e+01 1.44777838e+02 -7.28713700e+00 | 3.23617160e+01 1.44777838e+02 -7.28713700e+00 32 -5.96327043e+01 -6.78657903e+01 -4.41581918e+00 | -5.96327043e+01 -6.78657903e+01 -4.41581918e+00 33 -3.98807750e+01 -7.25956058e+01 8.71196537e+01 | -3.98807750e+01 -7.25956058e+01 8.71196537e+01 34 -5.63442102e+00 -6.68950930e+01 7.00854040e+00 | -5.63442102e+00 -6.68950930e+01 7.00854040e+00 35 -8.64016582e+01 -3.64660731e+01 1.44517452e+01 | -8.64016582e+01 -3.64660731e+01 1.44517452e+01 36 3.21380672e+01 -7.84360944e+01 2.58172672e+01 | 3.21380672e+01 -7.84360944e+01 2.58172672e+01 37 7.88326209e+01 -2.70319045e+01 7.48774548e+00 | 7.88326209e+01 -2.70319045e+01 7.48774548e+00 38 2.92463156e+01 -3.24788017e+01 -2.27039935e+01 | 2.92463156e+01 -3.24788017e+01 -2.27039935e+01 39 3.64347166e+01 -3.09328310e+01 -4.33007806e+01 | 3.64347166e+01 -3.09328310e+01 -4.33007806e+01 40 -9.41642289e+01 2.53732706e+01 1.56046748e+01 | -9.41642289e+01 2.53732706e+01 1.56046748e+01 41 -5.06887318e+01 1.17084964e+02 3.44592439e+01 | -5.06887318e+01 1.17084964e+02 3.44592439e+01 42 -2.14460035e+01 4.40106136e+01 1.71248770e+01 | -2.14460035e+01 4.40106136e+01 1.71248770e+01 43 -5.16185351e+01 4.64738728e+01 -1.60489547e+01 | -5.16185351e+01 4.64738728e+01 -1.60489547e+01 44 2.50632111e+01 -2.61404170e+00 3.72531326e+01 | 2.50632111e+01 -2.61404170e+00 3.72531326e+01 45 7.77689481e+01 6.73394527e+01 2.21929604e+01 | 7.77689481e+01 6.73394527e+01 2.21929604e+01 46 7.17722101e+01 7.43979270e+00 -1.46219405e+01 | 7.17722101e+01 7.43979270e+00 -1.46219405e+01 47 4.37501384e+00 9.47727343e+01 1.34513037e+01 | 4.37501384e+00 9.47727343e+01 1.34513037e+01 48 -5.43731687e+01 -5.37351870e+01 -1.85342747e+01 | -5.43731687e+01 -5.37351870e+01 -1.85342747e+01 49 -3.51695711e+01 -1.66929310e+01 -2.97696824e+01 | -3.51695711e+01 -1.66929310e+01 -2.97696824e+01 50 -3.48922920e+01 -1.30186158e+02 9.20015155e+00 | -3.48922920e+01 -1.30186158e+02 9.20015155e+00 51 -9.61423787e+01 -3.12773087e+01 -2.72758051e+01 | -9.61423787e+01 -3.12773087e+01 -2.72758051e+01 52 2.04455468e+01 -1.22449566e+02 -3.14353095e+01 | 2.04455468e+01 -1.22449566e+02 -3.14353095e+01 53 9.18607196e+01 -2.92172045e+01 -1.41003998e+01 | 9.18607196e+01 -2.92172045e+01 -1.41003998e+01 54 5.74661914e+01 -5.22277100e+01 2.07265661e+01 | 5.74661914e+01 -5.22277100e+01 2.07265661e+01 55 4.01808700e+01 -3.32222857e+01 1.79963516e+01 | 4.01808700e+01 -3.32222857e+01 1.79963516e+01 56 -1.11476468e+02 1.04001023e+01 -1.74495281e+01 | -1.11476468e+02 1.04001023e+01 -1.74495281e+01 57 9.70548252e+00 6.96861911e+01 -3.79806637e+01 | 9.70548252e+00 6.96861911e+01 -3.79806637e+01 58 -1.63696364e+01 3.58529400e+01 -4.99644517e+00 | -1.63696364e+01 3.58529400e+01 -4.99644517e+00 59 -8.29362842e+01 8.30415024e+01 4.64734434e+01 | -8.29362842e+01 8.30415024e+01 4.64734434e+01 60 4.32617491e+01 5.29107999e+01 -7.44509423e+01 | 4.32617491e+01 5.29107999e+01 -7.44509423e+01 61 5.77033103e+01 6.62202120e+01 -1.28207324e+01 | 5.77033103e+01 6.62202120e+01 -1.28207324e+01 62 1.32210168e+02 1.89402999e+01 8.24751504e-01 | 1.32210168e+02 1.89402999e+01 8.24751504e-01 63 3.23617160e+01 1.44777838e+02 -7.28713700e+00 | 3.23617160e+01 1.44777838e+02 -7.28713700e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.