!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 Supported species : Al Mg random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = -95.98683816006283 2^p V(r_1,...,r_N) = -95.98683816006229 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 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 | 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 1 -2.71719486e+00 2.48372337e+00 6.09016949e-01 | -2.71719486e+00 2.48372337e+00 6.09016949e-01 2 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 | 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 3 8.04167656e-01 2.67188485e+00 1.51094105e+00 | 8.04167656e-01 2.67188485e+00 1.51094105e+00 4 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 | 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 5 -2.71719486e+00 2.48372337e+00 6.09016949e-01 | -2.71719486e+00 2.48372337e+00 6.09016949e-01 6 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 | 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 7 8.04167656e-01 2.67188485e+00 1.51094105e+00 | 8.04167656e-01 2.67188485e+00 1.51094105e+00 8 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 | 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 9 -2.71719486e+00 2.48372337e+00 6.09016949e-01 | -2.71719486e+00 2.48372337e+00 6.09016949e-01 10 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 | 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 11 8.04167656e-01 2.67188485e+00 1.51094105e+00 | 8.04167656e-01 2.67188485e+00 1.51094105e+00 12 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 | 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 13 -2.71719486e+00 2.48372337e+00 6.09016949e-01 | -2.71719486e+00 2.48372337e+00 6.09016949e-01 14 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 | 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 15 8.04167656e-01 2.67188485e+00 1.51094105e+00 | 8.04167656e-01 2.67188485e+00 1.51094105e+00 16 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 | 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 17 -2.71719486e+00 2.48372337e+00 6.09016949e-01 | -2.71719486e+00 2.48372337e+00 6.09016949e-01 18 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 | 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 19 8.04167656e-01 2.67188485e+00 1.51094105e+00 | 8.04167656e-01 2.67188485e+00 1.51094105e+00 20 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 | 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 21 -2.71719486e+00 2.48372337e+00 6.09016949e-01 | -2.71719486e+00 2.48372337e+00 6.09016949e-01 22 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 | 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 23 8.04167656e-01 2.67188485e+00 1.51094105e+00 | 8.04167656e-01 2.67188485e+00 1.51094105e+00 24 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 | 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 25 -2.71719486e+00 2.48372337e+00 6.09016949e-01 | -2.71719486e+00 2.48372337e+00 6.09016949e-01 26 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 | 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 27 8.04167656e-01 2.67188485e+00 1.51094105e+00 | 8.04167656e-01 2.67188485e+00 1.51094105e+00 28 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 | 1.19087981e+00 -3.31013003e+00 -1.24416291e+00 29 -2.71719486e+00 2.48372337e+00 6.09016949e-01 | -2.71719486e+00 2.48372337e+00 6.09016949e-01 30 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 | 7.22147391e-01 -1.84547819e+00 -8.75795090e-01 31 8.04167656e-01 2.67188485e+00 1.51094105e+00 | 8.04167656e-01 2.67188485e+00 1.51094105e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 18.120475247758804 2^p V(r_1,...,r_N) = 18.120475247758836 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 5.37774809e+00 5.92333383e+00 -9.92197106e+00 | 5.37774809e+00 5.92333383e+00 -9.92197106e+00 1 -6.16052352e+00 -2.24818094e+00 -1.16428254e+01 | -6.16052352e+00 -2.24818094e+00 -1.16428254e+01 2 -6.52604946e+00 -3.76578922e+00 1.02426435e+01 | -6.52604946e+00 -3.76578922e+00 1.02426435e+01 3 7.30882489e+00 9.06363321e-02 1.13221530e+01 | 7.30882489e+00 9.06363321e-02 1.13221530e+01 4 5.37774809e+00 5.92333383e+00 -9.92197106e+00 | 5.37774809e+00 5.92333383e+00 -9.92197106e+00 5 -6.16052352e+00 -2.24818094e+00 -1.16428254e+01 | -6.16052352e+00 -2.24818094e+00 -1.16428254e+01 6 -6.52604946e+00 -3.76578922e+00 1.02426435e+01 | -6.52604946e+00 -3.76578922e+00 1.02426435e+01 7 7.30882489e+00 9.06363321e-02 1.13221530e+01 | 7.30882489e+00 9.06363321e-02 1.13221530e+01 8 5.37774809e+00 5.92333383e+00 -9.92197106e+00 | 5.37774809e+00 5.92333383e+00 -9.92197106e+00 9 -6.16052352e+00 -2.24818094e+00 -1.16428254e+01 | -6.16052352e+00 -2.24818094e+00 -1.16428254e+01 10 -6.52604946e+00 -3.76578922e+00 1.02426435e+01 | -6.52604946e+00 -3.76578922e+00 1.02426435e+01 11 7.30882489e+00 9.06363321e-02 1.13221530e+01 | 7.30882489e+00 9.06363321e-02 1.13221530e+01 12 5.37774809e+00 5.92333383e+00 -9.92197106e+00 | 5.37774809e+00 5.92333383e+00 -9.92197106e+00 13 -6.16052352e+00 -2.24818094e+00 -1.16428254e+01 | -6.16052352e+00 -2.24818094e+00 -1.16428254e+01 14 -6.52604946e+00 -3.76578922e+00 1.02426435e+01 | -6.52604946e+00 -3.76578922e+00 1.02426435e+01 15 7.30882489e+00 9.06363321e-02 1.13221530e+01 | 7.30882489e+00 9.06363321e-02 1.13221530e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 18.83360225036726 2^p V(r_1,...,r_N) = 18.833602250367232 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 6.06753101e+00 -1.22085696e+01 -5.19782703e+00 | 6.06753101e+00 -1.22085696e+01 -5.19782703e+00 1 -8.57328691e+00 1.22245444e+01 -2.10175791e+00 | -8.57328691e+00 1.22245444e+01 -2.10175791e+00 2 -5.27383394e+00 -1.12429304e+01 4.72471659e+00 | -5.27383394e+00 -1.12429304e+01 4.72471659e+00 3 7.77958984e+00 1.12269556e+01 2.57486835e+00 | 7.77958984e+00 1.12269556e+01 2.57486835e+00 4 6.06753101e+00 -1.22085696e+01 -5.19782703e+00 | 6.06753101e+00 -1.22085696e+01 -5.19782703e+00 5 -8.57328691e+00 1.22245444e+01 -2.10175791e+00 | -8.57328691e+00 1.22245444e+01 -2.10175791e+00 6 -5.27383394e+00 -1.12429304e+01 4.72471659e+00 | -5.27383394e+00 -1.12429304e+01 4.72471659e+00 7 7.77958984e+00 1.12269556e+01 2.57486835e+00 | 7.77958984e+00 1.12269556e+01 2.57486835e+00 8 6.06753101e+00 -1.22085696e+01 -5.19782703e+00 | 6.06753101e+00 -1.22085696e+01 -5.19782703e+00 9 -8.57328691e+00 1.22245444e+01 -2.10175791e+00 | -8.57328691e+00 1.22245444e+01 -2.10175791e+00 10 -5.27383394e+00 -1.12429304e+01 4.72471659e+00 | -5.27383394e+00 -1.12429304e+01 4.72471659e+00 11 7.77958984e+00 1.12269556e+01 2.57486835e+00 | 7.77958984e+00 1.12269556e+01 2.57486835e+00 12 6.06753101e+00 -1.22085696e+01 -5.19782703e+00 | 6.06753101e+00 -1.22085696e+01 -5.19782703e+00 13 -8.57328691e+00 1.22245444e+01 -2.10175791e+00 | -8.57328691e+00 1.22245444e+01 -2.10175791e+00 14 -5.27383394e+00 -1.12429304e+01 4.72471659e+00 | -5.27383394e+00 -1.12429304e+01 4.72471659e+00 15 7.77958984e+00 1.12269556e+01 2.57486835e+00 | 7.77958984e+00 1.12269556e+01 2.57486835e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 26.28492621859941 2^p V(r_1,...,r_N) = 26.284926218599413 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 -5.63258700e+00 -1.28857013e+01 -1.24516464e+01 | -5.63258700e+00 -1.28857013e+01 -1.24516464e+01 1 4.96425601e+00 1.39706825e+01 -1.11988838e+01 | 4.96425601e+00 1.39706825e+01 -1.11988838e+01 2 4.30288449e+00 -1.06583837e+01 1.38587311e+01 | 4.30288449e+00 -1.06583837e+01 1.38587311e+01 3 -3.63455349e+00 9.57340251e+00 9.79179906e+00 | -3.63455349e+00 9.57340251e+00 9.79179906e+00 4 -5.63258700e+00 -1.28857013e+01 -1.24516464e+01 | -5.63258700e+00 -1.28857013e+01 -1.24516464e+01 5 4.96425601e+00 1.39706825e+01 -1.11988838e+01 | 4.96425601e+00 1.39706825e+01 -1.11988838e+01 6 4.30288449e+00 -1.06583837e+01 1.38587311e+01 | 4.30288449e+00 -1.06583837e+01 1.38587311e+01 7 -3.63455349e+00 9.57340251e+00 9.79179906e+00 | -3.63455349e+00 9.57340251e+00 9.79179906e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 8.1255765462374 2^p V(r_1,...,r_N) = 8.125576546237431 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 -1.08526741e+01 5.21519186e+00 -5.73261764e+00 | -1.08526741e+01 5.21519186e+00 -5.73261764e+00 1 1.03580178e+01 -6.77628431e+00 2.27303590e+00 | 1.03580178e+01 -6.77628431e+00 2.27303590e+00 2 1.07539433e+01 6.12686216e+00 -4.06236278e-01 | 1.07539433e+01 6.12686216e+00 -4.06236278e-01 3 -1.02592870e+01 -4.56576971e+00 3.86581803e+00 | -1.02592870e+01 -4.56576971e+00 3.86581803e+00 4 -1.08526741e+01 5.21519186e+00 -5.73261764e+00 | -1.08526741e+01 5.21519186e+00 -5.73261764e+00 5 1.03580178e+01 -6.77628431e+00 2.27303590e+00 | 1.03580178e+01 -6.77628431e+00 2.27303590e+00 6 1.07539433e+01 6.12686216e+00 -4.06236278e-01 | 1.07539433e+01 6.12686216e+00 -4.06236278e-01 7 -1.02592870e+01 -4.56576971e+00 3.86581803e+00 | -1.02592870e+01 -4.56576971e+00 3.86581803e+00 8 -1.08526741e+01 5.21519186e+00 -5.73261764e+00 | -1.08526741e+01 5.21519186e+00 -5.73261764e+00 9 1.03580178e+01 -6.77628431e+00 2.27303590e+00 | 1.03580178e+01 -6.77628431e+00 2.27303590e+00 10 1.07539433e+01 6.12686216e+00 -4.06236278e-01 | 1.07539433e+01 6.12686216e+00 -4.06236278e-01 11 -1.02592870e+01 -4.56576971e+00 3.86581803e+00 | -1.02592870e+01 -4.56576971e+00 3.86581803e+00 12 -1.08526741e+01 5.21519186e+00 -5.73261764e+00 | -1.08526741e+01 5.21519186e+00 -5.73261764e+00 13 1.03580178e+01 -6.77628431e+00 2.27303590e+00 | 1.03580178e+01 -6.77628431e+00 2.27303590e+00 14 1.07539433e+01 6.12686216e+00 -4.06236278e-01 | 1.07539433e+01 6.12686216e+00 -4.06236278e-01 15 -1.02592870e+01 -4.56576971e+00 3.86581803e+00 | -1.02592870e+01 -4.56576971e+00 3.86581803e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 38.59650318541489 2^p V(r_1,...,r_N) = 38.59650318541486 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 -1.30588679e+01 -2.91263272e+00 -1.38888942e+01 | -1.30588679e+01 -2.91263272e+00 -1.38888942e+01 1 1.29371906e+01 9.98447181e-01 -1.11298882e+01 | 1.29371906e+01 9.98447181e-01 -1.11298882e+01 2 1.15743758e+01 -2.16006879e+00 1.28949551e+01 | 1.15743758e+01 -2.16006879e+00 1.28949551e+01 3 -1.14526985e+01 4.07425433e+00 1.21238273e+01 | -1.14526985e+01 4.07425433e+00 1.21238273e+01 4 -1.30588679e+01 -2.91263272e+00 -1.38888942e+01 | -1.30588679e+01 -2.91263272e+00 -1.38888942e+01 5 1.29371906e+01 9.98447181e-01 -1.11298882e+01 | 1.29371906e+01 9.98447181e-01 -1.11298882e+01 6 1.15743758e+01 -2.16006879e+00 1.28949551e+01 | 1.15743758e+01 -2.16006879e+00 1.28949551e+01 7 -1.14526985e+01 4.07425433e+00 1.21238273e+01 | -1.14526985e+01 4.07425433e+00 1.21238273e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 17.64055578269024 2^p V(r_1,...,r_N) = 17.64055578269024 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 -1.31806576e+01 -1.18992265e+01 -3.52433673e-01 | -1.31806576e+01 -1.18992265e+01 -3.52433673e-01 1 1.27478535e+01 1.08375983e+01 1.48440930e+00 | 1.27478535e+01 1.08375983e+01 1.48440930e+00 2 1.29566190e+01 -1.07211672e+01 -2.24586135e-01 | 1.29566190e+01 -1.07211672e+01 -2.24586135e-01 3 -1.25238149e+01 1.17827954e+01 -9.07389492e-01 | -1.25238149e+01 1.17827954e+01 -9.07389492e-01 4 -1.31806576e+01 -1.18992265e+01 -3.52433673e-01 | -1.31806576e+01 -1.18992265e+01 -3.52433673e-01 5 1.27478535e+01 1.08375983e+01 1.48440930e+00 | 1.27478535e+01 1.08375983e+01 1.48440930e+00 6 1.29566190e+01 -1.07211672e+01 -2.24586135e-01 | 1.29566190e+01 -1.07211672e+01 -2.24586135e-01 7 -1.25238149e+01 1.17827954e+01 -9.07389492e-01 | -1.25238149e+01 1.17827954e+01 -9.07389492e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-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)) = -41.605953170055386 2^p V(r_1,...,r_N) = -41.6059531700557 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 -1.66519322e-01 -2.90520747e-02 1.12543430e-01 | -1.66519322e-01 -2.90520747e-02 1.12543430e-01 1 -4.15236150e-01 1.07430886e+00 -3.25341258e-02 | -4.15236150e-01 1.07430886e+00 -3.25341258e-02 2 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 | 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 3 2.72378488e-01 -2.71003643e-01 6.69016192e-01 | 2.72378488e-01 -2.71003643e-01 6.69016192e-01 4 -1.66519322e-01 -2.90520747e-02 1.12543430e-01 | -1.66519322e-01 -2.90520747e-02 1.12543430e-01 5 -4.15236150e-01 1.07430886e+00 -3.25341258e-02 | -4.15236150e-01 1.07430886e+00 -3.25341258e-02 6 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 | 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 7 2.72378488e-01 -2.71003643e-01 6.69016192e-01 | 2.72378488e-01 -2.71003643e-01 6.69016192e-01 8 -1.66519322e-01 -2.90520747e-02 1.12543430e-01 | -1.66519322e-01 -2.90520747e-02 1.12543430e-01 9 -4.15236150e-01 1.07430886e+00 -3.25341258e-02 | -4.15236150e-01 1.07430886e+00 -3.25341258e-02 10 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 | 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 11 2.72378488e-01 -2.71003643e-01 6.69016192e-01 | 2.72378488e-01 -2.71003643e-01 6.69016192e-01 12 -1.66519322e-01 -2.90520747e-02 1.12543430e-01 | -1.66519322e-01 -2.90520747e-02 1.12543430e-01 13 -4.15236150e-01 1.07430886e+00 -3.25341258e-02 | -4.15236150e-01 1.07430886e+00 -3.25341258e-02 14 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 | 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 15 2.72378488e-01 -2.71003643e-01 6.69016192e-01 | 2.72378488e-01 -2.71003643e-01 6.69016192e-01 16 -1.66519322e-01 -2.90520747e-02 1.12543430e-01 | -1.66519322e-01 -2.90520747e-02 1.12543430e-01 17 -4.15236150e-01 1.07430886e+00 -3.25341258e-02 | -4.15236150e-01 1.07430886e+00 -3.25341258e-02 18 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 | 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 19 2.72378488e-01 -2.71003643e-01 6.69016192e-01 | 2.72378488e-01 -2.71003643e-01 6.69016192e-01 20 -1.66519322e-01 -2.90520747e-02 1.12543430e-01 | -1.66519322e-01 -2.90520747e-02 1.12543430e-01 21 -4.15236150e-01 1.07430886e+00 -3.25341258e-02 | -4.15236150e-01 1.07430886e+00 -3.25341258e-02 22 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 | 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 23 2.72378488e-01 -2.71003643e-01 6.69016192e-01 | 2.72378488e-01 -2.71003643e-01 6.69016192e-01 24 -1.66519322e-01 -2.90520747e-02 1.12543430e-01 | -1.66519322e-01 -2.90520747e-02 1.12543430e-01 25 -4.15236150e-01 1.07430886e+00 -3.25341258e-02 | -4.15236150e-01 1.07430886e+00 -3.25341258e-02 26 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 | 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 27 2.72378488e-01 -2.71003643e-01 6.69016192e-01 | 2.72378488e-01 -2.71003643e-01 6.69016192e-01 28 -1.66519322e-01 -2.90520747e-02 1.12543430e-01 | -1.66519322e-01 -2.90520747e-02 1.12543430e-01 29 -4.15236150e-01 1.07430886e+00 -3.25341258e-02 | -4.15236150e-01 1.07430886e+00 -3.25341258e-02 30 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 | 3.09376984e-01 -7.74253147e-01 -7.49025496e-01 31 2.72378488e-01 -2.71003643e-01 6.69016192e-01 | 2.72378488e-01 -2.71003643e-01 6.69016192e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.519402151618282 2^p V(r_1,...,r_N) = 9.51940215161827 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 -3.31932038e+00 -1.79476496e+00 -5.73342806e+00 | -3.31932038e+00 -1.79476496e+00 -5.73342806e+00 1 3.22326220e+00 2.38759626e+00 -5.84341795e+00 | 3.22326220e+00 2.38759626e+00 -5.84341795e+00 2 3.24214349e+00 -1.53866485e+00 5.99065283e+00 | 3.24214349e+00 -1.53866485e+00 5.99065283e+00 3 -3.14608531e+00 9.45833541e-01 5.58619319e+00 | -3.14608531e+00 9.45833541e-01 5.58619319e+00 4 -3.31932038e+00 -1.79476496e+00 -5.73342806e+00 | -3.31932038e+00 -1.79476496e+00 -5.73342806e+00 5 3.22326220e+00 2.38759626e+00 -5.84341795e+00 | 3.22326220e+00 2.38759626e+00 -5.84341795e+00 6 3.24214349e+00 -1.53866485e+00 5.99065283e+00 | 3.24214349e+00 -1.53866485e+00 5.99065283e+00 7 -3.14608531e+00 9.45833541e-01 5.58619319e+00 | -3.14608531e+00 9.45833541e-01 5.58619319e+00 8 -3.31932038e+00 -1.79476496e+00 -5.73342806e+00 | -3.31932038e+00 -1.79476496e+00 -5.73342806e+00 9 3.22326220e+00 2.38759626e+00 -5.84341795e+00 | 3.22326220e+00 2.38759626e+00 -5.84341795e+00 10 3.24214349e+00 -1.53866485e+00 5.99065283e+00 | 3.24214349e+00 -1.53866485e+00 5.99065283e+00 11 -3.14608531e+00 9.45833541e-01 5.58619319e+00 | -3.14608531e+00 9.45833541e-01 5.58619319e+00 12 -3.31932038e+00 -1.79476496e+00 -5.73342806e+00 | -3.31932038e+00 -1.79476496e+00 -5.73342806e+00 13 3.22326220e+00 2.38759626e+00 -5.84341795e+00 | 3.22326220e+00 2.38759626e+00 -5.84341795e+00 14 3.24214349e+00 -1.53866485e+00 5.99065283e+00 | 3.24214349e+00 -1.53866485e+00 5.99065283e+00 15 -3.14608531e+00 9.45833541e-01 5.58619319e+00 | -3.14608531e+00 9.45833541e-01 5.58619319e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.881027662206664 2^p V(r_1,...,r_N) = 14.881027662206666 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 2.54397192e+00 -5.61309927e+00 -3.89624160e+00 | 2.54397192e+00 -5.61309927e+00 -3.89624160e+00 1 3.22491761e-01 6.67011132e+00 -3.14830773e+00 | 3.22491761e-01 6.67011132e+00 -3.14830773e+00 2 -1.02878906e+00 -5.78857999e+00 5.52843305e+00 | -1.02878906e+00 -5.78857999e+00 5.52843305e+00 3 -1.83767463e+00 4.73156793e+00 1.51611628e+00 | -1.83767463e+00 4.73156793e+00 1.51611628e+00 4 2.54397192e+00 -5.61309927e+00 -3.89624160e+00 | 2.54397192e+00 -5.61309927e+00 -3.89624160e+00 5 3.22491761e-01 6.67011132e+00 -3.14830773e+00 | 3.22491761e-01 6.67011132e+00 -3.14830773e+00 6 -1.02878906e+00 -5.78857999e+00 5.52843305e+00 | -1.02878906e+00 -5.78857999e+00 5.52843305e+00 7 -1.83767463e+00 4.73156793e+00 1.51611628e+00 | -1.83767463e+00 4.73156793e+00 1.51611628e+00 8 2.54397192e+00 -5.61309927e+00 -3.89624160e+00 | 2.54397192e+00 -5.61309927e+00 -3.89624160e+00 9 3.22491761e-01 6.67011132e+00 -3.14830773e+00 | 3.22491761e-01 6.67011132e+00 -3.14830773e+00 10 -1.02878906e+00 -5.78857999e+00 5.52843305e+00 | -1.02878906e+00 -5.78857999e+00 5.52843305e+00 11 -1.83767463e+00 4.73156793e+00 1.51611628e+00 | -1.83767463e+00 4.73156793e+00 1.51611628e+00 12 2.54397192e+00 -5.61309927e+00 -3.89624160e+00 | 2.54397192e+00 -5.61309927e+00 -3.89624160e+00 13 3.22491761e-01 6.67011132e+00 -3.14830773e+00 | 3.22491761e-01 6.67011132e+00 -3.14830773e+00 14 -1.02878906e+00 -5.78857999e+00 5.52843305e+00 | -1.02878906e+00 -5.78857999e+00 5.52843305e+00 15 -1.83767463e+00 4.73156793e+00 1.51611628e+00 | -1.83767463e+00 4.73156793e+00 1.51611628e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-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)) = 30.87383614740723 2^p V(r_1,...,r_N) = 30.873836147407207 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 -5.21298586e-01 -7.75584463e+00 -8.89159826e+00 | -5.21298586e-01 -7.75584463e+00 -8.89159826e+00 1 4.28423377e-01 5.50244195e+00 -8.08160802e+00 | 4.28423377e-01 5.50244195e+00 -8.08160802e+00 2 2.09312780e+00 -8.02907563e+00 9.27539443e+00 | 2.09312780e+00 -8.02907563e+00 9.27539443e+00 3 -2.00025260e+00 1.02824783e+01 7.69781184e+00 | -2.00025260e+00 1.02824783e+01 7.69781184e+00 4 -5.21298586e-01 -7.75584463e+00 -8.89159826e+00 | -5.21298586e-01 -7.75584463e+00 -8.89159826e+00 5 4.28423377e-01 5.50244195e+00 -8.08160802e+00 | 4.28423377e-01 5.50244195e+00 -8.08160802e+00 6 2.09312780e+00 -8.02907563e+00 9.27539443e+00 | 2.09312780e+00 -8.02907563e+00 9.27539443e+00 7 -2.00025260e+00 1.02824783e+01 7.69781184e+00 | -2.00025260e+00 1.02824783e+01 7.69781184e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-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)) = 20.59020277869486 2^p V(r_1,...,r_N) = 20.59020277869486 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 -6.92883863e+00 -5.21267941e-01 1.81986164e+00 | -6.92883863e+00 -5.21267941e-01 1.81986164e+00 1 7.11702420e+00 3.19819353e+00 -9.42107392e-01 | 7.11702420e+00 3.19819353e+00 -9.42107392e-01 2 7.07664531e+00 -4.28853107e+00 1.76409581e+00 | 7.07664531e+00 -4.28853107e+00 1.76409581e+00 3 -7.26483088e+00 1.61160548e+00 -2.64185006e+00 | -7.26483088e+00 1.61160548e+00 -2.64185006e+00 4 -6.92883863e+00 -5.21267941e-01 1.81986164e+00 | -6.92883863e+00 -5.21267941e-01 1.81986164e+00 5 7.11702420e+00 3.19819353e+00 -9.42107392e-01 | 7.11702420e+00 3.19819353e+00 -9.42107392e-01 6 7.07664531e+00 -4.28853107e+00 1.76409581e+00 | 7.07664531e+00 -4.28853107e+00 1.76409581e+00 7 -7.26483088e+00 1.61160548e+00 -2.64185006e+00 | -7.26483088e+00 1.61160548e+00 -2.64185006e+00 8 -6.92883863e+00 -5.21267941e-01 1.81986164e+00 | -6.92883863e+00 -5.21267941e-01 1.81986164e+00 9 7.11702420e+00 3.19819353e+00 -9.42107392e-01 | 7.11702420e+00 3.19819353e+00 -9.42107392e-01 10 7.07664531e+00 -4.28853107e+00 1.76409581e+00 | 7.07664531e+00 -4.28853107e+00 1.76409581e+00 11 -7.26483088e+00 1.61160548e+00 -2.64185006e+00 | -7.26483088e+00 1.61160548e+00 -2.64185006e+00 12 -6.92883863e+00 -5.21267941e-01 1.81986164e+00 | -6.92883863e+00 -5.21267941e-01 1.81986164e+00 13 7.11702420e+00 3.19819353e+00 -9.42107392e-01 | 7.11702420e+00 3.19819353e+00 -9.42107392e-01 14 7.07664531e+00 -4.28853107e+00 1.76409581e+00 | 7.07664531e+00 -4.28853107e+00 1.76409581e+00 15 -7.26483088e+00 1.61160548e+00 -2.64185006e+00 | -7.26483088e+00 1.61160548e+00 -2.64185006e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-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)) = 47.259530226344545 2^p V(r_1,...,r_N) = 47.25953022634458 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 -9.51274394e+00 -7.74749954e-01 -9.64426459e+00 | -9.51274394e+00 -7.74749954e-01 -9.64426459e+00 1 1.20696130e+01 -3.45913654e-02 -6.99129237e+00 | 1.20696130e+01 -3.45913654e-02 -6.99129237e+00 2 6.40783753e+00 1.07826325e+00 8.69626434e+00 | 6.40783753e+00 1.07826325e+00 8.69626434e+00 3 -8.96470660e+00 -2.68921935e-01 7.93929262e+00 | -8.96470660e+00 -2.68921935e-01 7.93929262e+00 4 -9.51274394e+00 -7.74749954e-01 -9.64426459e+00 | -9.51274394e+00 -7.74749954e-01 -9.64426459e+00 5 1.20696130e+01 -3.45913654e-02 -6.99129237e+00 | 1.20696130e+01 -3.45913654e-02 -6.99129237e+00 6 6.40783753e+00 1.07826325e+00 8.69626434e+00 | 6.40783753e+00 1.07826325e+00 8.69626434e+00 7 -8.96470660e+00 -2.68921935e-01 7.93929262e+00 | -8.96470660e+00 -2.68921935e-01 7.93929262e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-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)) = 27.64047274230805 2^p V(r_1,...,r_N) = 27.640472742308045 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 -9.21372956e+00 -8.90202978e+00 -6.16918992e-01 | -9.21372956e+00 -8.90202978e+00 -6.16918992e-01 1 9.01345948e+00 8.99943959e+00 -3.37484006e-01 | 9.01345948e+00 8.99943959e+00 -3.37484006e-01 2 8.13450355e+00 -9.16635889e+00 3.47294203e-01 | 8.13450355e+00 -9.16635889e+00 3.47294203e-01 3 -7.93423347e+00 9.06894908e+00 6.07108795e-01 | -7.93423347e+00 9.06894908e+00 6.07108795e-01 4 -9.21372956e+00 -8.90202978e+00 -6.16918992e-01 | -9.21372956e+00 -8.90202978e+00 -6.16918992e-01 5 9.01345948e+00 8.99943959e+00 -3.37484006e-01 | 9.01345948e+00 8.99943959e+00 -3.37484006e-01 6 8.13450355e+00 -9.16635889e+00 3.47294203e-01 | 8.13450355e+00 -9.16635889e+00 3.47294203e-01 7 -7.93423347e+00 9.06894908e+00 6.07108795e-01 | -7.93423347e+00 9.06894908e+00 6.07108795e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = TTT (Configuration in file "config-AlMg-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)) = -76.5610157662239 2^p V(r_1,...,r_N) = -76.56101576622373 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 8.36681945e-01 -2.77716752e-01 1.59874639e-01 | 8.36681945e-01 -2.77716752e-01 1.59874639e-01 1 -5.04091704e-01 1.10928738e-01 -1.32843377e-01 | -5.04091704e-01 1.10928738e-01 -1.32843377e-01 2 -2.07301153e-01 -5.92710477e-01 3.39325245e-01 | -2.07301153e-01 -5.92710477e-01 3.39325245e-01 3 -1.25289088e-01 7.59498490e-01 -3.66356507e-01 | -1.25289088e-01 7.59498490e-01 -3.66356507e-01 4 8.36681945e-01 -2.77716752e-01 1.59874639e-01 | 8.36681945e-01 -2.77716752e-01 1.59874639e-01 5 -5.04091704e-01 1.10928738e-01 -1.32843377e-01 | -5.04091704e-01 1.10928738e-01 -1.32843377e-01 6 -2.07301153e-01 -5.92710477e-01 3.39325245e-01 | -2.07301153e-01 -5.92710477e-01 3.39325245e-01 7 -1.25289088e-01 7.59498490e-01 -3.66356507e-01 | -1.25289088e-01 7.59498490e-01 -3.66356507e-01 8 8.36681945e-01 -2.77716752e-01 1.59874639e-01 | 8.36681945e-01 -2.77716752e-01 1.59874639e-01 9 -5.04091704e-01 1.10928738e-01 -1.32843377e-01 | -5.04091704e-01 1.10928738e-01 -1.32843377e-01 10 -2.07301153e-01 -5.92710477e-01 3.39325245e-01 | -2.07301153e-01 -5.92710477e-01 3.39325245e-01 11 -1.25289088e-01 7.59498490e-01 -3.66356507e-01 | -1.25289088e-01 7.59498490e-01 -3.66356507e-01 12 8.36681945e-01 -2.77716752e-01 1.59874639e-01 | 8.36681945e-01 -2.77716752e-01 1.59874639e-01 13 -5.04091704e-01 1.10928738e-01 -1.32843377e-01 | -5.04091704e-01 1.10928738e-01 -1.32843377e-01 14 -2.07301153e-01 -5.92710477e-01 3.39325245e-01 | -2.07301153e-01 -5.92710477e-01 3.39325245e-01 15 -1.25289088e-01 7.59498490e-01 -3.66356507e-01 | -1.25289088e-01 7.59498490e-01 -3.66356507e-01 16 8.36681945e-01 -2.77716752e-01 1.59874639e-01 | 8.36681945e-01 -2.77716752e-01 1.59874639e-01 17 -5.04091704e-01 1.10928738e-01 -1.32843377e-01 | -5.04091704e-01 1.10928738e-01 -1.32843377e-01 18 -2.07301153e-01 -5.92710477e-01 3.39325245e-01 | -2.07301153e-01 -5.92710477e-01 3.39325245e-01 19 -1.25289088e-01 7.59498490e-01 -3.66356507e-01 | -1.25289088e-01 7.59498490e-01 -3.66356507e-01 20 8.36681945e-01 -2.77716752e-01 1.59874639e-01 | 8.36681945e-01 -2.77716752e-01 1.59874639e-01 21 -5.04091704e-01 1.10928738e-01 -1.32843377e-01 | -5.04091704e-01 1.10928738e-01 -1.32843377e-01 22 -2.07301153e-01 -5.92710477e-01 3.39325245e-01 | -2.07301153e-01 -5.92710477e-01 3.39325245e-01 23 -1.25289088e-01 7.59498490e-01 -3.66356507e-01 | -1.25289088e-01 7.59498490e-01 -3.66356507e-01 24 8.36681945e-01 -2.77716752e-01 1.59874639e-01 | 8.36681945e-01 -2.77716752e-01 1.59874639e-01 25 -5.04091704e-01 1.10928738e-01 -1.32843377e-01 | -5.04091704e-01 1.10928738e-01 -1.32843377e-01 26 -2.07301153e-01 -5.92710477e-01 3.39325245e-01 | -2.07301153e-01 -5.92710477e-01 3.39325245e-01 27 -1.25289088e-01 7.59498490e-01 -3.66356507e-01 | -1.25289088e-01 7.59498490e-01 -3.66356507e-01 28 8.36681945e-01 -2.77716752e-01 1.59874639e-01 | 8.36681945e-01 -2.77716752e-01 1.59874639e-01 29 -5.04091704e-01 1.10928738e-01 -1.32843377e-01 | -5.04091704e-01 1.10928738e-01 -1.32843377e-01 30 -2.07301153e-01 -5.92710477e-01 3.39325245e-01 | -2.07301153e-01 -5.92710477e-01 3.39325245e-01 31 -1.25289088e-01 7.59498490e-01 -3.66356507e-01 | -1.25289088e-01 7.59498490e-01 -3.66356507e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = TTF (Configuration in file "config-AlMg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.317614823709057 2^p V(r_1,...,r_N) = 12.317614823709052 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 -4.13131736e+00 1.37253937e+00 -7.19426250e+00 | -4.13131736e+00 1.37253937e+00 -7.19426250e+00 1 8.50965641e-01 -3.67535646e+00 -9.35150594e+00 | 8.50965641e-01 -3.67535646e+00 -9.35150594e+00 2 -1.64536035e+00 3.83363429e+00 8.88215677e+00 | -1.64536035e+00 3.83363429e+00 8.88215677e+00 3 4.92571206e+00 -1.53081720e+00 7.66361168e+00 | 4.92571206e+00 -1.53081720e+00 7.66361168e+00 4 -4.13131736e+00 1.37253937e+00 -7.19426250e+00 | -4.13131736e+00 1.37253937e+00 -7.19426250e+00 5 8.50965641e-01 -3.67535646e+00 -9.35150594e+00 | 8.50965641e-01 -3.67535646e+00 -9.35150594e+00 6 -1.64536035e+00 3.83363429e+00 8.88215677e+00 | -1.64536035e+00 3.83363429e+00 8.88215677e+00 7 4.92571206e+00 -1.53081720e+00 7.66361168e+00 | 4.92571206e+00 -1.53081720e+00 7.66361168e+00 8 -4.13131736e+00 1.37253937e+00 -7.19426250e+00 | -4.13131736e+00 1.37253937e+00 -7.19426250e+00 9 8.50965641e-01 -3.67535646e+00 -9.35150594e+00 | 8.50965641e-01 -3.67535646e+00 -9.35150594e+00 10 -1.64536035e+00 3.83363429e+00 8.88215677e+00 | -1.64536035e+00 3.83363429e+00 8.88215677e+00 11 4.92571206e+00 -1.53081720e+00 7.66361168e+00 | 4.92571206e+00 -1.53081720e+00 7.66361168e+00 12 -4.13131736e+00 1.37253937e+00 -7.19426250e+00 | -4.13131736e+00 1.37253937e+00 -7.19426250e+00 13 8.50965641e-01 -3.67535646e+00 -9.35150594e+00 | 8.50965641e-01 -3.67535646e+00 -9.35150594e+00 14 -1.64536035e+00 3.83363429e+00 8.88215677e+00 | -1.64536035e+00 3.83363429e+00 8.88215677e+00 15 4.92571206e+00 -1.53081720e+00 7.66361168e+00 | 4.92571206e+00 -1.53081720e+00 7.66361168e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = TFT (Configuration in file "config-AlMg-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)) = 13.49385575293865 2^p V(r_1,...,r_N) = 13.493855752938648 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 -1.30864930e+00 -9.33911648e+00 3.79976184e+00 | -1.30864930e+00 -9.33911648e+00 3.79976184e+00 1 3.89889454e+00 8.82503700e+00 6.41221033e+00 | 3.89889454e+00 8.82503700e+00 6.41221033e+00 2 5.68864076e-01 -8.01090894e+00 -2.78868013e+00 | 5.68864076e-01 -8.01090894e+00 -2.78868013e+00 3 -3.15910931e+00 8.52498841e+00 -7.42329204e+00 | -3.15910931e+00 8.52498841e+00 -7.42329204e+00 4 -1.30864930e+00 -9.33911648e+00 3.79976184e+00 | -1.30864930e+00 -9.33911648e+00 3.79976184e+00 5 3.89889454e+00 8.82503700e+00 6.41221033e+00 | 3.89889454e+00 8.82503700e+00 6.41221033e+00 6 5.68864076e-01 -8.01090894e+00 -2.78868013e+00 | 5.68864076e-01 -8.01090894e+00 -2.78868013e+00 7 -3.15910931e+00 8.52498841e+00 -7.42329204e+00 | -3.15910931e+00 8.52498841e+00 -7.42329204e+00 8 -1.30864930e+00 -9.33911648e+00 3.79976184e+00 | -1.30864930e+00 -9.33911648e+00 3.79976184e+00 9 3.89889454e+00 8.82503700e+00 6.41221033e+00 | 3.89889454e+00 8.82503700e+00 6.41221033e+00 10 5.68864076e-01 -8.01090894e+00 -2.78868013e+00 | 5.68864076e-01 -8.01090894e+00 -2.78868013e+00 11 -3.15910931e+00 8.52498841e+00 -7.42329204e+00 | -3.15910931e+00 8.52498841e+00 -7.42329204e+00 12 -1.30864930e+00 -9.33911648e+00 3.79976184e+00 | -1.30864930e+00 -9.33911648e+00 3.79976184e+00 13 3.89889454e+00 8.82503700e+00 6.41221033e+00 | 3.89889454e+00 8.82503700e+00 6.41221033e+00 14 5.68864076e-01 -8.01090894e+00 -2.78868013e+00 | 5.68864076e-01 -8.01090894e+00 -2.78868013e+00 15 -3.15910931e+00 8.52498841e+00 -7.42329204e+00 | -3.15910931e+00 8.52498841e+00 -7.42329204e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = TFF (Configuration in file "config-AlMg-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)) = 16.882908534399487 2^p V(r_1,...,r_N) = 16.88290853439948 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 -9.55526842e-01 -8.61197192e+00 -1.05719002e+01 | -9.55526842e-01 -8.61197192e+00 -1.05719002e+01 1 1.55783643e+00 1.02756439e+01 -7.32608573e+00 | 1.55783643e+00 1.02756439e+01 -7.32608573e+00 2 1.47362500e+00 -8.37873816e+00 9.24935447e+00 | 1.47362500e+00 -8.37873816e+00 9.24935447e+00 3 -2.07593459e+00 6.71506619e+00 8.64863142e+00 | -2.07593459e+00 6.71506619e+00 8.64863142e+00 4 -9.55526842e-01 -8.61197192e+00 -1.05719002e+01 | -9.55526842e-01 -8.61197192e+00 -1.05719002e+01 5 1.55783643e+00 1.02756439e+01 -7.32608573e+00 | 1.55783643e+00 1.02756439e+01 -7.32608573e+00 6 1.47362500e+00 -8.37873816e+00 9.24935447e+00 | 1.47362500e+00 -8.37873816e+00 9.24935447e+00 7 -2.07593459e+00 6.71506619e+00 8.64863142e+00 | -2.07593459e+00 6.71506619e+00 8.64863142e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = FTT (Configuration in file "config-AlMg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.8802989500472123 2^p V(r_1,...,r_N) = -0.8802989500472074 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 -6.65746688e+00 5.21086855e-01 -3.16412836e+00 | -6.65746688e+00 5.21086855e-01 -3.16412836e+00 1 6.13340612e+00 4.57389533e+00 -2.68701474e+00 | 6.13340612e+00 4.57389533e+00 -2.68701474e+00 2 7.62091840e+00 -6.23815508e+00 4.83192334e+00 | 7.62091840e+00 -6.23815508e+00 4.83192334e+00 3 -7.09685763e+00 1.14317290e+00 1.01921976e+00 | -7.09685763e+00 1.14317290e+00 1.01921976e+00 4 -6.65746688e+00 5.21086855e-01 -3.16412836e+00 | -6.65746688e+00 5.21086855e-01 -3.16412836e+00 5 6.13340612e+00 4.57389533e+00 -2.68701474e+00 | 6.13340612e+00 4.57389533e+00 -2.68701474e+00 6 7.62091840e+00 -6.23815508e+00 4.83192334e+00 | 7.62091840e+00 -6.23815508e+00 4.83192334e+00 7 -7.09685763e+00 1.14317290e+00 1.01921976e+00 | -7.09685763e+00 1.14317290e+00 1.01921976e+00 8 -6.65746688e+00 5.21086855e-01 -3.16412836e+00 | -6.65746688e+00 5.21086855e-01 -3.16412836e+00 9 6.13340612e+00 4.57389533e+00 -2.68701474e+00 | 6.13340612e+00 4.57389533e+00 -2.68701474e+00 10 7.62091840e+00 -6.23815508e+00 4.83192334e+00 | 7.62091840e+00 -6.23815508e+00 4.83192334e+00 11 -7.09685763e+00 1.14317290e+00 1.01921976e+00 | -7.09685763e+00 1.14317290e+00 1.01921976e+00 12 -6.65746688e+00 5.21086855e-01 -3.16412836e+00 | -6.65746688e+00 5.21086855e-01 -3.16412836e+00 13 6.13340612e+00 4.57389533e+00 -2.68701474e+00 | 6.13340612e+00 4.57389533e+00 -2.68701474e+00 14 7.62091840e+00 -6.23815508e+00 4.83192334e+00 | 7.62091840e+00 -6.23815508e+00 4.83192334e+00 15 -7.09685763e+00 1.14317290e+00 1.01921976e+00 | -7.09685763e+00 1.14317290e+00 1.01921976e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = FTF (Configuration in file "config-AlMg-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)) = 35.56063593850543 2^p V(r_1,...,r_N) = 35.56063593850546 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 -1.34894175e+01 -6.40899193e-02 -8.97793468e+00 | -1.34894175e+01 -6.40899193e-02 -8.97793468e+00 1 1.10909173e+01 1.71932315e+00 -9.88699118e+00 | 1.10909173e+01 1.71932315e+00 -9.88699118e+00 2 1.10732242e+01 -8.59918177e-01 1.03654422e+01 | 1.10732242e+01 -8.59918177e-01 1.03654422e+01 3 -8.67472398e+00 -7.95315055e-01 8.49948370e+00 | -8.67472398e+00 -7.95315055e-01 8.49948370e+00 4 -1.34894175e+01 -6.40899193e-02 -8.97793468e+00 | -1.34894175e+01 -6.40899193e-02 -8.97793468e+00 5 1.10909173e+01 1.71932315e+00 -9.88699118e+00 | 1.10909173e+01 1.71932315e+00 -9.88699118e+00 6 1.10732242e+01 -8.59918177e-01 1.03654422e+01 | 1.10732242e+01 -8.59918177e-01 1.03654422e+01 7 -8.67472398e+00 -7.95315055e-01 8.49948370e+00 | -8.67472398e+00 -7.95315055e-01 8.49948370e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg, PBC = FFT (Configuration in file "config-AlMg-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)) = 24.71753324764154 2^p V(r_1,...,r_N) = 24.71753324764153 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 -9.07797013e+00 -1.12029014e+01 -1.53007512e-01 | -9.07797013e+00 -1.12029014e+01 -1.53007512e-01 1 8.60803140e+00 1.11449836e+01 -6.47768164e-01 | 8.60803140e+00 1.11449836e+01 -6.47768164e-01 2 1.09356704e+01 -8.69262249e+00 3.55097052e-01 | 1.09356704e+01 -8.69262249e+00 3.55097052e-01 3 -1.04657316e+01 8.75054029e+00 4.45678625e-01 | -1.04657316e+01 8.75054029e+00 4.45678625e-01 4 -9.07797013e+00 -1.12029014e+01 -1.53007512e-01 | -9.07797013e+00 -1.12029014e+01 -1.53007512e-01 5 8.60803140e+00 1.11449836e+01 -6.47768164e-01 | 8.60803140e+00 1.11449836e+01 -6.47768164e-01 6 1.09356704e+01 -8.69262249e+00 3.55097052e-01 | 1.09356704e+01 -8.69262249e+00 3.55097052e-01 7 -1.04657316e+01 8.75054029e+00 4.45678625e-01 | -1.04657316e+01 8.75054029e+00 4.45678625e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.