!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-inversion-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to the inversion operation where each atom is moved along a straight line through the inversion center to a point of equal distance on the other side. This is satisfied for all inversion centers if the model is invariant to rigid-body translation, and has inversion symmetry about the origin. Invariance symmetry is expected from the properties of the quantum mechanics Hamiltonian operator. It should be true for any model that does not depend on an external field. The check is performed for a randomly distorted non-periodic body- centered cubic (BCC) 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. The energy and forces of each configuration are compared with those of the same configuration translated in a random direction by an irrational distance and then inverted through the origin. The energies must be the same and the forces must change sign. The verification check will pass if the energy of all configurations that the model is able to compute pass both tests. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ac (Configuration in file "config-Ac.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 86657.38688554132 V(r_1+c,...,r_N+c) = 86657.38688554132 V(r_1,...,r_N) = 86657.38688554132 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.21778427e+03 4.79032162e+03 5.47388602e+03 | 7.21778427e+03 4.79032162e+03 5.47388602e+03 1 1.38940548e+04 -2.99221138e+04 -1.42738143e+04 | 1.38940548e+04 -2.99221138e+04 -1.42738143e+04 2 -1.94749182e+04 2.95810401e+04 2.53602013e+04 | -1.94749182e+04 2.95810401e+04 2.53602013e+04 3 -1.93643001e+04 9.19806664e+03 -4.45642769e+03 | -1.93643001e+04 9.19806664e+03 -4.45642769e+03 4 2.83400852e+04 1.49846988e+04 1.51194162e+04 | 2.83400852e+04 1.49846988e+04 1.51194162e+04 5 8.47698684e+04 -1.09425461e+05 -9.82257165e+04 | 8.47698684e+04 -1.09425461e+05 -9.82257165e+04 6 -9.32915821e+04 6.73169992e+04 1.14140249e+05 | -9.32915821e+04 6.73169992e+04 1.14140249e+05 7 -9.40882130e+03 -8.97461443e+03 5.83438826e+03 | -9.40882130e+03 -8.97461443e+03 5.83438826e+03 8 2.65991930e+04 2.11132378e+04 7.70151628e+03 | 2.65991930e+04 2.11132378e+04 7.70151628e+03 9 -1.67416979e+04 -4.65548149e+03 -2.81325624e+04 | -1.67416979e+04 -4.65548149e+03 -2.81325624e+04 10 2.32805409e+02 1.00610691e+04 -1.35137983e+03 | 2.32805409e+02 1.00610691e+04 -1.35137983e+03 11 -4.71256420e+03 -3.07086195e+03 -5.50999550e+03 | -4.71256420e+03 -3.07086195e+03 -5.50999550e+03 12 3.48974544e+04 1.96258832e+04 2.42876942e+04 | 3.48974544e+04 1.96258832e+04 2.42876942e+04 13 -2.11918200e+04 -2.96170092e+04 -2.84843924e+04 | -2.11918200e+04 -2.96170092e+04 -2.84843924e+04 14 -5.37134085e+03 1.35742654e+04 -8.44808405e+03 | -5.37134085e+03 1.35742654e+04 -8.44808405e+03 15 -6.39420098e+03 -4.58004044e+03 -9.03497841e+03 | -6.39420098e+03 -4.58004044e+03 -9.03497841e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ag (Configuration in file "config-Ag.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 57.10471730538666 V(r_1+c,...,r_N+c) = 57.10471730538666 V(r_1,...,r_N) = 57.10471730538666 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.85901708e+01 4.43835090e+01 3.12291850e+01 | 3.85901708e+01 4.43835090e+01 3.12291850e+01 1 -9.98599697e+01 3.28984997e+01 -8.01572545e+01 | -9.98599697e+01 3.28984997e+01 -8.01572545e+01 2 4.27603540e+01 8.42290784e+01 7.83633070e+01 | 4.27603540e+01 8.42290784e+01 7.83633070e+01 3 -1.56855798e+02 1.76721866e+01 -1.41647615e+02 | -1.56855798e+02 1.76721866e+01 -1.41647615e+02 4 1.15684731e+02 -6.91184602e+01 8.34196001e+01 | 1.15684731e+02 -6.91184602e+01 8.34196001e+01 5 -1.00837586e+02 -1.12601752e+02 1.04631660e+02 | -1.00837586e+02 -1.12601752e+02 1.04631660e+02 6 7.62830704e+01 -9.07032790e+01 1.06865071e+02 | 7.62830704e+01 -9.07032790e+01 1.06865071e+02 7 -2.83124532e+00 -4.13857131e+00 -5.90615877e+00 | -2.83124532e+00 -4.13857131e+00 -5.90615877e+00 8 1.98696159e+01 1.52297238e+01 1.39932615e+01 | 1.98696159e+01 1.52297238e+01 1.39932615e+01 9 -1.21008922e-01 -2.21821264e+00 -4.07371473e+01 | -1.21008922e-01 -2.21821264e+00 -4.07371473e+01 10 -9.79598757e+00 2.97179963e+01 -2.33262372e+01 | -9.79598757e+00 2.97179963e+01 -2.33262372e+01 11 -3.33731288e+00 2.87663116e+00 -3.16731737e+00 | -3.33731288e+00 2.87663116e+00 -3.16731737e+00 12 1.82879714e+02 1.63864378e+02 -2.27705465e+01 | 1.82879714e+02 1.63864378e+02 -2.27705465e+01 13 -7.31969932e+01 -8.88397317e+01 -1.07248503e+02 | -7.31969932e+01 -8.88397317e+01 -1.07248503e+02 14 -2.60024773e+01 -1.94100723e+01 1.00080907e+01 | -2.60024773e+01 -1.94100723e+01 1.00080907e+01 15 -3.22927795e+00 -3.84192319e+00 -3.54939673e+00 | -3.22927795e+00 -3.84192319e+00 -3.54939673e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -79.74743723108095 V(r_1+c,...,r_N+c) = -79.74743723108095 V(r_1,...,r_N) = -79.74743723108095 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.44556868e+00 -4.89057087e+00 -3.23660400e+00 | -3.44556868e+00 -4.89057087e+00 -3.23660400e+00 1 -3.24767643e-01 -3.87533892e+00 -1.82832337e+00 | -3.24767643e-01 -3.87533892e+00 -1.82832337e+00 2 1.58033733e+00 -4.49079215e+00 -4.83860794e+00 | 1.58033733e+00 -4.49079215e+00 -4.83860794e+00 3 2.93872147e+00 5.79921504e+00 4.32239375e+00 | 2.93872147e+00 5.79921504e+00 4.32239375e+00 4 -5.41752379e+00 2.10089359e+00 -5.99191459e+00 | -5.41752379e+00 2.10089359e+00 -5.99191459e+00 5 -7.87655243e-01 7.43969843e+00 -2.64694365e+00 | -7.87655243e-01 7.43969843e+00 -2.64694365e+00 6 -1.12588714e+00 3.79741658e+00 -7.59974973e+00 | -1.12588714e+00 3.79741658e+00 -7.59974973e+00 7 -1.33656298e+00 -1.13254521e+00 3.41980921e+00 | -1.33656298e+00 -1.13254521e+00 3.41980921e+00 8 3.48986930e+01 3.65420285e+01 4.59150108e+01 | 3.48986930e+01 3.65420285e+01 4.59150108e+01 9 -4.28294641e+01 -3.74813918e+01 -3.66723508e+01 | -4.28294641e+01 -3.74813918e+01 -3.66723508e+01 10 2.69850008e+00 -7.14111847e+00 1.82301736e+00 | 2.69850008e+00 -7.14111847e+00 1.82301736e+00 11 4.55416399e+00 -3.06007772e+00 5.00351215e+00 | 4.55416399e+00 -3.06007772e+00 5.00351215e+00 12 -6.45103902e+00 -3.35699044e+00 3.22849853e+00 | -6.45103902e+00 -3.35699044e+00 3.22849853e+00 13 -9.99357598e-01 4.27094860e+00 4.39835316e+00 | -9.99357598e-01 4.27094860e+00 4.39835316e+00 14 1.32116755e+01 1.91668075e+00 -1.02507261e+01 | 1.32116755e+01 1.91668075e+00 -1.02507261e+01 15 2.83573488e+00 3.56194403e+00 4.95462517e+00 | 2.83573488e+00 3.56194403e+00 4.95462517e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Am (Configuration in file "config-Am.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 928.8355911859687 V(r_1+c,...,r_N+c) = 928.8355911859687 V(r_1,...,r_N) = 928.8355911859702 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.78797818e+01 5.28388320e+01 8.13161301e+01 | 6.78797818e+01 5.28388320e+01 8.13161301e+01 1 4.52847446e+02 -4.61064890e+02 2.35674959e+02 | 4.52847446e+02 -4.61064890e+02 2.35674959e+02 2 2.71107914e+01 4.33594704e+02 4.30693006e+02 | 2.71107914e+01 4.33594704e+02 4.30693006e+02 3 -5.83403315e+02 -1.24782906e+02 -1.56868886e+02 | -5.83403315e+02 -1.24782906e+02 -1.56868886e+02 4 1.26568481e+02 4.34320192e+01 8.00343282e+01 | 1.26568481e+02 4.34320192e+01 8.00343282e+01 5 -9.86623081e+00 -1.53784956e+02 -7.68399601e+00 | -9.86623081e+00 -1.53784956e+02 -7.68399601e+00 6 1.89137180e+02 -1.36741905e+02 3.64393540e+02 | 1.89137180e+02 -1.36741905e+02 3.64393540e+02 7 -1.61992844e+02 -2.19855636e+02 -5.88967186e+01 | -1.61992844e+02 -2.19855636e+02 -5.88967186e+01 8 1.73968667e+02 1.80533345e+02 -7.89967592e+01 | 1.73968667e+02 1.80533345e+02 -7.89967592e+01 9 -2.32755234e+02 3.80735866e+02 -4.52969922e+02 | -2.32755234e+02 3.80735866e+02 -4.52969922e+02 10 -2.88913844e+02 4.92925652e+02 -5.79866433e+02 | -2.88913844e+02 4.92925652e+02 -5.79866433e+02 11 -4.89029729e+01 8.67595481e+01 -3.09160412e+01 | -4.89029729e+01 8.67595481e+01 -3.09160412e+01 12 5.56356268e+02 -1.94069003e+02 4.41398351e+02 | 5.56356268e+02 -1.94069003e+02 4.41398351e+02 13 1.59601885e+02 -5.23961146e+02 -4.63052315e+02 | 1.59601885e+02 -5.23961146e+02 -4.63052315e+02 14 -3.24470794e+02 2.76455737e+02 2.62354492e+02 | -3.24470794e+02 2.76455737e+02 2.62354492e+02 15 -1.03165266e+02 -1.33015262e+02 -6.66137353e+01 | -1.03165266e+02 -1.33015262e+02 -6.66137353e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ar (Configuration in file "config-Ar.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.26180082888977446 V(r_1+c,...,r_N+c) = -0.26180082888977446 V(r_1,...,r_N) = -0.26180082888977446 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.89396081e-03 -1.11747368e-02 -1.13867959e-02 | -7.89396081e-03 -1.11747368e-02 -1.13867959e-02 1 8.80141333e-03 -3.51835374e-02 6.11343021e-03 | 8.80141333e-03 -3.51835374e-02 6.11343021e-03 2 6.78071022e-03 -2.00687171e-02 -2.72199497e-02 | 6.78071022e-03 -2.00687171e-02 -2.72199497e-02 3 3.70426909e-02 3.46345081e-03 -2.72060554e-03 | 3.70426909e-02 3.46345081e-03 -2.72060554e-03 4 -1.44665853e-02 5.90972116e-03 -1.06989551e-02 | -1.44665853e-02 5.90972116e-03 -1.06989551e-02 5 -1.12169462e-02 2.92454329e-02 -1.62885869e-02 | -1.12169462e-02 2.92454329e-02 -1.62885869e-02 6 6.31913175e-03 6.83940750e-03 -2.90500927e-02 | 6.31913175e-03 6.83940750e-03 -2.90500927e-02 7 1.53756026e-02 1.44096158e-02 -6.46148179e-03 | 1.53756026e-02 1.44096158e-02 -6.46148179e-03 8 -1.92811086e-02 -1.55374628e-02 4.40301907e-03 | -1.92811086e-02 -1.55374628e-02 4.40301907e-03 9 -1.08673596e-02 -1.01217416e-02 4.06152102e-02 | -1.08673596e-02 -1.01217416e-02 4.06152102e-02 10 -1.44549835e-02 -8.85476785e-03 -1.32549076e-02 | -1.44549835e-02 -8.85476785e-03 -1.32549076e-02 11 1.48777673e-02 -5.38508785e-03 1.59331544e-02 | 1.48777673e-02 -5.38508785e-03 1.59331544e-02 12 -4.13568026e-02 3.62743950e-03 5.56794783e-03 | -4.13568026e-02 3.62743950e-03 5.56794783e-03 13 -5.71947941e-03 2.49589913e-02 2.88219699e-02 | -5.71947941e-03 2.49589913e-02 2.88219699e-02 14 2.04760992e-02 7.63863298e-03 5.11119773e-03 | 2.04760992e-02 7.63863298e-03 5.11119773e-03 15 1.55838106e-02 1.02333594e-02 1.05154459e-02 | 1.55838106e-02 1.02333594e-02 1.05154459e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = As (Configuration in file "config-As.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -112.35868688316906 V(r_1+c,...,r_N+c) = -112.35868688316906 V(r_1,...,r_N) = -112.35868688316884 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.50542999e+00 -6.11102396e+00 -6.16901217e+00 | -5.50542999e+00 -6.11102396e+00 -6.16901217e+00 1 -4.96357684e+01 3.10018155e+01 4.06649571e+01 | -4.96357684e+01 3.10018155e+01 4.06649571e+01 2 4.67619765e+00 -6.49417937e+00 -6.83720066e+00 | 4.67619765e+00 -6.49417937e+00 -6.83720066e+00 3 6.39926823e+00 -8.36712410e+00 -2.16652744e+00 | 6.39926823e+00 -8.36712410e+00 -2.16652744e+00 4 -9.00390628e+00 1.82081925e+00 -9.93394296e+00 | -9.00390628e+00 1.82081925e+00 -9.93394296e+00 5 -1.45127511e+01 -6.44610116e+00 1.38057847e+01 | -1.45127511e+01 -6.44610116e+00 1.38057847e+01 6 1.63461263e+00 4.37969322e+00 -1.16858952e+01 | 1.63461263e+00 4.37969322e+00 -1.16858952e+01 7 7.33324130e+00 7.04668365e+00 -3.38833834e+00 | 7.33324130e+00 7.04668365e+00 -3.38833834e+00 8 4.11877128e+01 3.97273878e+01 3.37342541e+01 | 4.11877128e+01 3.97273878e+01 3.37342541e+01 9 -4.33731919e+01 -3.87694388e+01 -2.73884454e+01 | -4.33731919e+01 -3.87694388e+01 -2.73884454e+01 10 7.24837670e+00 -9.48261166e+00 -8.06183739e-01 | 7.24837670e+00 -9.48261166e+00 -8.06183739e-01 11 7.70531922e+00 -2.93256315e+00 8.42916425e+00 | 7.70531922e+00 -2.93256315e+00 8.42916425e+00 12 3.85369210e+01 -2.14361789e+01 -4.38953242e+01 | 3.85369210e+01 -2.14361789e+01 -4.38953242e+01 13 -2.51206040e+00 5.89186148e+00 7.26093702e+00 | -2.51206040e+00 5.89186148e+00 7.26093702e+00 14 5.10980606e+00 7.51478109e+00 5.95348448e+00 | 5.10980606e+00 7.51478109e+00 5.95348448e+00 15 4.71165257e+00 2.65617916e+00 2.42228838e+00 | 4.71165257e+00 2.65617916e+00 2.42228838e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = At (Configuration in file "config-At.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 197.7455142954968 V(r_1+c,...,r_N+c) = 197.7455142954968 V(r_1,...,r_N) = 197.7455142954968 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.77674814e+02 1.45398734e+02 1.65546050e+02 | 1.77674814e+02 1.45398734e+02 1.65546050e+02 1 9.94751508e+01 -8.57558444e+01 -3.96126008e+02 | 9.94751508e+01 -8.57558444e+01 -3.96126008e+02 2 -8.83004367e+01 1.88340376e+02 1.60620035e+02 | -8.83004367e+01 1.88340376e+02 1.60620035e+02 3 -2.90288616e+02 1.78727694e+02 1.36573746e+02 | -2.90288616e+02 1.78727694e+02 1.36573746e+02 4 1.82152146e+01 -1.63335992e+01 1.05846195e+01 | 1.82152146e+01 -1.63335992e+01 1.05846195e+01 5 3.46403970e+01 -8.69233397e+01 -4.55786709e+00 | 3.46403970e+01 -8.69233397e+01 -4.55786709e+00 6 -1.33910607e+02 -1.39497046e+02 2.07095673e+02 | -1.33910607e+02 -1.39497046e+02 2.07095673e+02 7 -3.97396343e+01 -3.76257360e+01 2.70155521e+01 | -3.97396343e+01 -3.76257360e+01 2.70155521e+01 8 2.55947213e+00 1.96146756e+00 -9.25827893e-01 | 2.55947213e+00 1.96146756e+00 -9.25827893e-01 9 2.12605237e+01 7.93285601e+00 -9.17961424e+00 | 2.12605237e+01 7.93285601e+00 -9.17961424e+00 10 2.88707491e+01 7.75659146e+01 3.37354419e+00 | 2.88707491e+01 7.75659146e+01 3.37354419e+00 11 -7.27759968e+01 -5.78963561e+00 -8.94554883e+01 | -7.27759968e+01 -5.78963561e+00 -8.94554883e+01 12 8.40380135e+01 5.99705222e+01 6.94391933e+01 | 8.40380135e+01 5.99705222e+01 6.94391933e+01 13 -6.75109457e+01 -5.22382477e+01 -7.98683921e+01 | -6.75109457e+01 -5.22382477e+01 -7.98683921e+01 14 2.31546843e+02 -2.20368293e+02 -1.92403953e+02 | 2.31546843e+02 -2.20368293e+02 -1.92403953e+02 15 -5.75494061e+00 -1.53658232e+01 -7.73126188e+00 | -5.75494061e+00 -1.53658232e+01 -7.73126188e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Au (Configuration in file "config-Au.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -11.402434818971635 V(r_1+c,...,r_N+c) = -11.402434818971635 V(r_1,...,r_N) = -11.402434818971635 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.37471637e+00 -4.68018973e+00 -1.52049265e+00 | -4.37471637e+00 -4.68018973e+00 -1.52049265e+00 1 7.93362942e+01 1.55877553e+01 1.49481452e+02 | 7.93362942e+01 1.55877553e+01 1.49481452e+02 2 2.13880317e+01 2.31180448e+01 2.12019659e+01 | 2.13880317e+01 2.31180448e+01 2.12019659e+01 3 -6.46057692e+01 1.22007320e+01 -5.03956892e+01 | -6.46057692e+01 1.22007320e+01 -5.03956892e+01 4 2.00154765e+01 2.25233040e+01 3.09061429e+01 | 2.00154765e+01 2.25233040e+01 3.09061429e+01 5 -1.54304904e+02 -1.79448227e+02 1.20421702e+02 | -1.54304904e+02 -1.79448227e+02 1.20421702e+02 6 3.19160754e+01 -3.85033524e+01 4.87949875e+01 | 3.19160754e+01 -3.85033524e+01 4.87949875e+01 7 -1.01938289e+00 -1.75063468e+00 -7.11709928e+00 | -1.01938289e+00 -1.75063468e+00 -7.11709928e+00 8 2.75425011e+01 2.30109656e+01 -3.95339401e+00 | 2.75425011e+01 2.30109656e+01 -3.95339401e+00 9 2.01066791e+01 -5.77275827e+00 -3.13343479e+01 | 2.01066791e+01 -5.77275827e+00 -3.13343479e+01 10 -5.58659314e+01 1.01232774e+02 -4.04864562e+01 | -5.58659314e+01 1.01232774e+02 -4.04864562e+01 11 -2.06496969e+01 -7.01125983e+00 -2.00619568e+01 | -2.06496969e+01 -7.01125983e+00 -2.00619568e+01 12 1.95193931e+02 1.09668657e+02 -1.41195189e+02 | 1.95193931e+02 1.09668657e+02 -1.41195189e+02 13 2.25047287e+01 -3.39028972e+01 -3.06663610e+01 | 2.25047287e+01 -3.39028972e+01 -3.06663610e+01 14 -1.07553944e+02 -2.96836902e+01 -3.59263995e+01 | -1.07553944e+02 -2.96836902e+01 -3.59263995e+01 15 -9.62937240e+00 -6.58922351e+00 -8.14886489e+00 | -9.62937240e+00 -6.58922351e+00 -8.14886489e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = B (Configuration in file "config-B.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -20.421354534105703 V(r_1+c,...,r_N+c) = -20.421354534105703 V(r_1,...,r_N) = -20.421354534105703 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.94184541e+00 -2.49903824e+00 -2.34451001e+00 | -2.94184541e+00 -2.49903824e+00 -2.34451001e+00 1 1.28832286e+00 2.55460163e+00 1.37110920e+00 | 1.28832286e+00 2.55460163e+00 1.37110920e+00 2 1.93474572e+00 -1.65023923e+00 -1.43814168e+00 | 1.93474572e+00 -1.65023923e+00 -1.43814168e+00 3 1.32720788e+00 -5.68869799e-01 -7.41003502e-01 | 1.32720788e+00 -5.68869799e-01 -7.41003502e-01 4 -9.99844087e-01 7.50032232e-01 -7.58445735e-01 | -9.99844087e-01 7.50032232e-01 -7.58445735e-01 5 -6.58593216e-01 2.37027235e+00 -1.45433630e+00 | -6.58593216e-01 2.37027235e+00 -1.45433630e+00 6 1.50567286e-01 -2.11202375e-02 -1.73321280e+00 | 1.50567286e-01 -2.11202375e-02 -1.73321280e+00 7 1.31973788e+00 1.03603345e+00 -2.63445041e-01 | 1.31973788e+00 1.03603345e+00 -2.63445041e-01 8 -2.56534828e+00 -2.36727704e+00 7.56876936e-02 | -2.56534828e+00 -2.36727704e+00 7.56876936e-02 9 5.60921837e-01 -1.95779434e+00 4.08627607e+00 | 5.60921837e-01 -1.95779434e+00 4.08627607e+00 10 5.01188511e-01 -2.07252807e+00 2.27332566e-01 | 5.01188511e-01 -2.07252807e+00 2.27332566e-01 11 1.69096389e+00 -4.15347441e-01 1.96504468e+00 | 1.69096389e+00 -4.15347441e-01 1.96504468e+00 12 -4.69301484e+00 9.70698829e-01 -2.50116163e+00 | -4.69301484e+00 9.70698829e-01 -2.50116163e+00 13 -1.20951525e+00 3.96365676e+00 4.72483717e+00 | -1.20951525e+00 3.96365676e+00 4.72483717e+00 14 1.96047532e+00 -2.12469325e+00 -2.68884955e+00 | 1.96047532e+00 -2.12469325e+00 -2.68884955e+00 15 2.33402988e+00 2.03161239e+00 1.47281886e+00 | 2.33402988e+00 2.03161239e+00 1.47281886e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ba (Configuration in file "config-Ba.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 71261.27017091723 V(r_1+c,...,r_N+c) = 71261.27017091723 V(r_1,...,r_N) = 71261.27017091723 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.16277214e+04 1.12509279e+04 1.21200008e+04 | 1.16277214e+04 1.12509279e+04 1.21200008e+04 1 -1.86959825e+04 -1.64981216e+04 -3.95783936e+03 | -1.86959825e+04 -1.64981216e+04 -3.95783936e+03 2 -3.80152063e+03 4.73338423e+03 5.41265649e+03 | -3.80152063e+03 4.73338423e+03 5.41265649e+03 3 -3.59619296e+04 3.83539201e+04 3.56500854e+04 | -3.59619296e+04 3.83539201e+04 3.56500854e+04 4 2.22720272e+04 2.63190142e+04 2.52990709e+04 | 2.22720272e+04 2.63190142e+04 2.52990709e+04 5 -1.29999506e+04 -3.68755882e+04 -2.09859412e+04 | -1.29999506e+04 -3.68755882e+04 -2.09859412e+04 6 -2.42472622e+03 4.91541831e+03 1.01687042e+04 | -2.42472622e+03 4.91541831e+03 1.01687042e+04 7 -2.69960174e+04 -3.59377955e+04 2.47498764e+04 | -2.69960174e+04 -3.59377955e+04 2.47498764e+04 8 1.52986886e+04 1.15429829e+04 -1.02292675e+04 | 1.52986886e+04 1.15429829e+04 -1.02292675e+04 9 6.50948433e+03 -7.46577366e+03 -1.44251111e+04 | 6.50948433e+03 -7.46577366e+03 -1.44251111e+04 10 -3.74003889e+02 2.07990281e+04 1.24732207e+04 | -3.74003889e+02 2.07990281e+04 1.24732207e+04 11 -1.10935418e+04 -4.31086679e+03 -1.13915327e+04 | -1.10935418e+04 -4.31086679e+03 -1.13915327e+04 12 4.23695696e+04 5.17669551e+04 3.87368863e+04 | 4.23695696e+04 5.17669551e+04 3.87368863e+04 13 -3.75264026e+04 -5.56508149e+04 -4.08281082e+04 | -3.75264026e+04 -5.56508149e+04 -4.08281082e+04 14 6.35039685e+04 -1.83220796e+03 -4.78033882e+04 | 6.35039685e+04 -1.83220796e+03 -4.78033882e+04 15 -1.17073846e+04 -1.11104623e+04 -1.49893129e+04 | -1.17073846e+04 -1.11104623e+04 -1.49893129e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Be (Configuration in file "config-Be.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -7.438891974298185 V(r_1+c,...,r_N+c) = -7.438891974298185 V(r_1,...,r_N) = -7.438891974298185 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.93565137e-01 -6.42326741e-01 -5.07957275e-01 | -4.93565137e-01 -6.42326741e-01 -5.07957275e-01 1 1.55252269e-01 -1.93470385e-01 9.91967324e-02 | 1.55252269e-01 -1.93470385e-01 9.91967324e-02 2 4.14318164e-01 -7.35012607e-01 -5.64049575e-01 | 4.14318164e-01 -7.35012607e-01 -5.64049575e-01 3 8.16715321e-01 -1.91685450e-01 -2.94808841e-01 | 8.16715321e-01 -1.91685450e-01 -2.94808841e-01 4 -6.91227638e-01 5.28552749e-01 -8.33923441e-01 | -6.91227638e-01 5.28552749e-01 -8.33923441e-01 5 -2.82994400e-01 1.15924580e+00 -3.63310650e-01 | -2.82994400e-01 1.15924580e+00 -3.63310650e-01 6 3.59581605e-01 1.94308990e-01 -1.00721738e+00 | 3.59581605e-01 1.94308990e-01 -1.00721738e+00 7 5.83243224e-01 5.43213312e-01 -1.45800524e-01 | 5.83243224e-01 5.43213312e-01 -1.45800524e-01 8 -5.78985106e-01 -6.55498313e-01 4.35967907e-01 | -5.78985106e-01 -6.55498313e-01 4.35967907e-01 9 -6.36119148e-01 -1.70300816e-02 1.35983399e+00 | -6.36119148e-01 -1.70300816e-02 1.35983399e+00 10 1.56045825e-01 -1.30436089e+00 -2.03550276e-01 | 1.56045825e-01 -1.30436089e+00 -2.03550276e-01 11 7.30169834e-01 4.91022937e-02 7.11333919e-01 | 7.30169834e-01 4.91022937e-02 7.11333919e-01 12 -1.05499398e+00 2.98961923e-01 4.35591695e-01 | -1.05499398e+00 2.98961923e-01 4.35591695e-01 13 -1.05296679e-01 4.00232151e-01 4.33836644e-01 | -1.05296679e-01 4.00232151e-01 4.33836644e-01 14 4.72297665e-01 3.80006932e-01 1.98312188e-01 | 4.72297665e-01 3.80006932e-01 1.98312188e-01 15 1.55558183e-01 1.85760313e-01 2.46544888e-01 | 1.55558183e-01 1.85760313e-01 2.46544888e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Bh (Configuration in file "config-Bh.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 151.45714807654198 V(r_1+c,...,r_N+c) = 151.45714807654198 V(r_1,...,r_N) = 151.45714807654198 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.12573717e+01 1.88228035e+02 2.74272810e+01 | 5.12573717e+01 1.88228035e+02 2.74272810e+01 1 -2.81830321e+01 1.06062794e+02 -9.36527982e+01 | -2.81830321e+01 1.06062794e+02 -9.36527982e+01 2 2.78386458e+01 5.64396418e+01 4.60615996e+01 | 2.78386458e+01 5.64396418e+01 4.60615996e+01 3 -1.68245628e+02 -1.53586182e+01 -5.50164216e+01 | -1.68245628e+02 -1.53586182e+01 -5.50164216e+01 4 8.69291307e+01 -1.68403558e+02 6.70964445e+01 | 8.69291307e+01 -1.68403558e+02 6.70964445e+01 5 3.72088239e+02 -3.35065369e+02 -1.59577933e+02 | 3.72088239e+02 -3.35065369e+02 -1.59577933e+02 6 -1.93448873e+02 1.61989161e+02 5.01619834e+02 | -1.93448873e+02 1.61989161e+02 5.01619834e+02 7 -1.17645564e+02 -1.04143907e+02 -1.22313614e+02 | -1.17645564e+02 -1.04143907e+02 -1.22313614e+02 8 3.14346904e+02 5.37917715e+02 4.67784717e+02 | 3.14346904e+02 5.37917715e+02 4.67784717e+02 9 -3.39393558e+02 -5.22276779e+02 -4.73257664e+02 | -3.39393558e+02 -5.22276779e+02 -4.73257664e+02 10 9.05886648e+01 9.57530963e+01 -2.98402553e+01 | 9.05886648e+01 9.57530963e+01 -2.98402553e+01 11 -3.61265416e+01 -3.98758005e+01 -3.49174392e+01 | -3.61265416e+01 -3.98758005e+01 -3.49174392e+01 12 7.48704097e+00 -1.18663310e+01 2.31071374e+01 | 7.48704097e+00 -1.18663310e+01 2.31071374e+01 13 5.98485176e+01 -5.74776831e+01 -7.41597616e+01 | 5.98485176e+01 -5.74776831e+01 -7.41597616e+01 14 -1.13169986e+02 1.16395284e+02 -8.08181004e+01 | -1.13169986e+02 1.16395284e+02 -8.08181004e+01 15 -1.41713326e+01 -8.31768017e+00 -9.54302552e+00 | -1.41713326e+01 -8.31768017e+00 -9.54302552e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Bi (Configuration in file "config-Bi.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 424.802538052751 V(r_1+c,...,r_N+c) = 424.802538052751 V(r_1,...,r_N) = 424.802538052751 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 9.25800714e+01 7.69539098e+01 7.90283557e+01 | 9.25800714e+01 7.69539098e+01 7.90283557e+01 1 -3.15498171e+02 5.66837791e+01 1.72954202e+02 | -3.15498171e+02 5.66837791e+01 1.72954202e+02 2 9.48647529e+01 1.43678368e+02 1.06499796e+02 | 9.48647529e+01 1.43678368e+02 1.06499796e+02 3 -2.11072649e+02 -2.59175583e-01 -1.77951963e+02 | -2.11072649e+02 -2.59175583e-01 -1.77951963e+02 4 4.39485133e+01 -6.71758108e+00 6.14495511e+01 | 4.39485133e+01 -6.71758108e+00 6.14495511e+01 5 1.52560115e+02 -2.91166039e+02 2.11510655e+02 | 1.52560115e+02 -2.91166039e+02 2.11510655e+02 6 7.90928559e+02 6.92657445e+02 8.18456369e+02 | 7.90928559e+02 6.92657445e+02 8.18456369e+02 7 -7.39996429e+02 -8.29656012e+02 -6.79916393e+02 | -7.39996429e+02 -8.29656012e+02 -6.79916393e+02 8 9.11916268e+01 1.17715235e+02 -8.78953135e+01 | 9.11916268e+01 1.17715235e+02 -8.78953135e+01 9 -2.67334932e+01 1.25979123e+02 -1.90878521e+02 | -2.67334932e+01 1.25979123e+02 -1.90878521e+02 10 -7.88087142e+00 3.56579723e+01 9.65550637e+00 | -7.88087142e+00 3.56579723e+01 9.65550637e+00 11 -2.06539193e+01 3.06998568e+01 -1.13065217e+01 | -2.06539193e+01 3.06998568e+01 -1.13065217e+01 12 3.11244663e+02 -2.16791167e+02 -1.38055399e+02 | 3.11244663e+02 -2.16791167e+02 -1.38055399e+02 13 8.60690703e+01 -1.37630159e+02 -1.20967652e+02 | 8.60690703e+01 -1.37630159e+02 -1.20967652e+02 14 -2.27203815e+02 3.02223449e+02 5.72712319e+01 | -2.27203815e+02 3.02223449e+02 5.72712319e+01 15 -1.14348023e+02 -1.00029004e+02 -1.09853904e+02 | -1.14348023e+02 -1.00029004e+02 -1.09853904e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Bk (Configuration in file "config-Bk.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 2927.0325158063615 V(r_1+c,...,r_N+c) = 2927.0325158063615 V(r_1,...,r_N) = 2927.032515806379 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.03687491e+01 1.00897766e+01 1.56154059e+01 | 2.03687491e+01 1.00897766e+01 1.56154059e+01 1 4.84822509e+02 3.07282267e+02 4.88832576e+02 | 4.84822509e+02 3.07282267e+02 4.88832576e+02 2 2.72105423e+01 6.61403255e+01 8.06783544e+01 | 2.72105423e+01 6.61403255e+01 8.06783544e+01 3 -4.80583755e+02 -3.50691312e+02 3.56527905e+02 | -4.80583755e+02 -3.50691312e+02 3.56527905e+02 4 3.96821024e+02 2.22199436e+02 3.06164704e+02 | 3.96821024e+02 2.22199436e+02 3.06164704e+02 5 9.01236612e+02 -1.41027668e+03 8.48539899e+02 | 9.01236612e+02 -1.41027668e+03 8.48539899e+02 6 2.28230198e+03 2.64627159e+03 4.23390958e+03 | 2.28230198e+03 2.64627159e+03 4.23390958e+03 7 -2.87471330e+03 -2.67867840e+03 -3.78282042e+03 | -2.87471330e+03 -2.67867840e+03 -3.78282042e+03 8 2.80313564e+02 2.97904904e+02 2.41782913e+02 | 2.80313564e+02 2.97904904e+02 2.41782913e+02 9 -2.73519952e+02 -1.23403510e+02 -4.18255420e+02 | -2.73519952e+02 -1.23403510e+02 -4.18255420e+02 10 1.78312551e+02 6.20778841e+02 -4.77302455e+02 | 1.78312551e+02 6.20778841e+02 -4.77302455e+02 11 -6.17312848e+01 -5.45350522e+01 -7.35762704e+01 | -6.17312848e+01 -5.45350522e+01 -7.35762704e+01 12 4.49395345e+03 3.46186022e+03 4.10679008e+03 | 4.49395345e+03 3.46186022e+03 4.10679008e+03 13 -4.15135876e+03 -3.74366448e+03 -4.27613995e+03 | -4.15135876e+03 -3.74366448e+03 -4.27613995e+03 14 -1.21430319e+03 7.36754586e+02 -1.64069674e+03 | -1.21430319e+03 7.36754586e+02 -1.64069674e+03 15 -9.13074737e+00 -8.03251297e+00 -1.00501634e+01 | -9.13074737e+00 -8.03251297e+00 -1.00501634e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Br (Configuration in file "config-Br.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -50.9626443165301 V(r_1+c,...,r_N+c) = -50.9626443165301 V(r_1,...,r_N) = -50.96264431653024 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.06425974e+00 -1.69445517e+00 -1.94031595e+00 | -3.06425974e+00 -1.69445517e+00 -1.94031595e+00 1 2.35124999e+00 -6.93451136e+00 2.35918291e+00 | 2.35124999e+00 -6.93451136e+00 2.35918291e+00 2 1.52058636e+00 -4.03262906e+00 -4.60853226e+00 | 1.52058636e+00 -4.03262906e+00 -4.60853226e+00 3 5.82168603e+00 -1.52807357e+00 -2.49735962e+00 | 5.82168603e+00 -1.52807357e+00 -2.49735962e+00 4 -2.89989379e+00 7.73545086e-01 -2.95568760e+00 | -2.89989379e+00 7.73545086e-01 -2.95568760e+00 5 -2.07149805e+00 6.35130706e+00 -1.98282382e+00 | -2.07149805e+00 6.35130706e+00 -1.98282382e+00 6 5.76450514e+01 4.08206009e+01 4.18281755e+01 | 5.76450514e+01 4.08206009e+01 4.18281755e+01 7 -6.00959214e+01 -4.25226537e+01 -3.90827254e+01 | -6.00959214e+01 -4.25226537e+01 -3.90827254e+01 8 -4.29027932e+00 -3.92782588e+00 1.47970749e+00 | -4.29027932e+00 -3.92782588e+00 1.47970749e+00 9 -2.28431029e-01 -1.62464128e+00 5.97110832e+00 | -2.28431029e-01 -1.62464128e+00 5.97110832e+00 10 -3.88773026e+00 3.24783326e-02 -3.29002599e+00 | -3.88773026e+00 3.24783326e-02 -3.29002599e+00 11 4.04277700e+00 -1.27947159e+00 3.32702707e+00 | 4.04277700e+00 -1.27947159e+00 3.32702707e+00 12 2.23095340e+01 3.54192790e+01 2.70247904e+01 | 2.23095340e+01 3.54192790e+01 2.70247904e+01 13 -3.10775892e+01 -3.07420208e+01 -2.05720127e+01 | -3.10775892e+01 -3.07420208e+01 -2.05720127e+01 14 1.39972779e+01 1.16960957e+01 -4.12051898e+00 | 1.39972779e+01 1.16960957e+01 -4.12051898e+00 15 -7.25599178e-02 -8.07023530e-01 -9.39989366e-01 | -7.25599178e-02 -8.07023530e-01 -9.39989366e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -21.52758699038374 V(r_1+c,...,r_N+c) = -21.52758699038374 V(r_1,...,r_N) = -21.52758699038374 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.10102980e+00 -1.71099215e+00 -1.39743534e+00 | -1.10102980e+00 -1.71099215e+00 -1.39743534e+00 1 -1.21121778e+00 -3.81707075e-01 -1.44292282e+00 | -1.21121778e+00 -3.81707075e-01 -1.44292282e+00 2 -8.20025993e-01 -2.49554915e+00 -3.63162192e+00 | -8.20025993e-01 -2.49554915e+00 -3.63162192e+00 3 4.81019592e+00 1.15528790e+00 6.12063882e-01 | 4.81019592e+00 1.15528790e+00 6.12063882e-01 4 -1.68333952e+00 1.20438582e+00 -1.63887701e+00 | -1.68333952e+00 1.20438582e+00 -1.63887701e+00 5 -1.33980302e+00 3.18795164e+00 -5.35624542e-01 | -1.33980302e+00 3.18795164e+00 -5.35624542e-01 6 8.53545351e-01 -5.83491071e-02 -3.51168720e+00 | 8.53545351e-01 -5.83491071e-02 -3.51168720e+00 7 1.72587410e+00 1.45590653e+00 -2.77423954e-03 | 1.72587410e+00 1.45590653e+00 -2.77423954e-03 8 -2.10264907e+00 -2.27093745e+00 1.22648660e-01 | -2.10264907e+00 -2.27093745e+00 1.22648660e-01 9 2.54558859e-01 -1.25966232e+00 4.34620139e+00 | 2.54558859e-01 -1.25966232e+00 4.34620139e+00 10 6.21390520e-01 -3.98289418e+00 1.71780467e+00 | 6.21390520e-01 -3.98289418e+00 1.71780467e+00 11 1.46211045e+00 -2.90944508e-01 1.70884144e+00 | 1.46211045e+00 -2.90944508e-01 1.70884144e+00 12 -4.36934624e+00 9.66979063e-01 -8.99358497e-01 | -4.36934624e+00 9.66979063e-01 -8.99358497e-01 13 2.00555305e-01 2.51474701e+00 2.15453648e+00 | 2.00555305e-01 2.51474701e+00 2.15453648e+00 14 2.09091647e+00 1.36703517e+00 1.56062926e+00 | 2.09091647e+00 1.36703517e+00 1.56062926e+00 15 6.08264454e-01 5.98742799e-01 8.37575790e-01 | 6.08264454e-01 5.98742799e-01 8.37575790e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ca (Configuration in file "config-Ca.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 129.45671116806764 V(r_1+c,...,r_N+c) = 129.45671116806764 V(r_1,...,r_N) = 129.45671116806764 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.78508005e+01 1.09539922e+01 1.27284218e+01 | 1.78508005e+01 1.09539922e+01 1.27284218e+01 1 2.79514800e+01 7.84549070e+01 5.78581064e+01 | 2.79514800e+01 7.84549070e+01 5.78581064e+01 2 -1.36647264e+01 2.26757483e+01 2.24558721e+01 | -1.36647264e+01 2.26757483e+01 2.24558721e+01 3 -9.93180018e+01 7.54836552e+01 -3.57280856e+01 | -9.93180018e+01 7.54836552e+01 -3.57280856e+01 4 1.56664356e+01 2.04374694e+00 2.42002615e+01 | 1.56664356e+01 2.04374694e+00 2.42002615e+01 5 1.26934810e+01 -6.16904119e+01 2.60340121e+01 | 1.26934810e+01 -6.16904119e+01 2.60340121e+01 6 4.06519771e+01 -5.21871323e+01 9.47703076e+01 | 4.06519771e+01 -5.21871323e+01 9.47703076e+01 7 -3.43841778e+01 -2.09436447e+01 2.94650024e+00 | -3.43841778e+01 -2.09436447e+01 2.94650024e+00 8 2.00675629e+01 2.09258639e+01 4.81522795e+00 | 2.00675629e+01 2.09258639e+01 4.81522795e+00 9 -1.77573303e+00 3.96795789e+00 -5.76985780e+01 | -1.77573303e+00 3.96795789e+00 -5.76985780e+01 10 -9.30015367e+00 2.67655189e+01 3.04262634e+00 | -9.30015367e+00 2.67655189e+01 3.04262634e+00 11 -1.84731052e+01 1.94004284e+00 -1.94486334e+01 | -1.84731052e+01 1.94004284e+00 -1.94486334e+01 12 8.71117556e+01 -3.48803412e+01 -4.38705713e+01 | 8.71117556e+01 -3.48803412e+01 -4.38705713e+01 13 1.44710066e+01 -5.14768478e+00 -5.10900246e+00 | 1.44710066e+01 -5.14768478e+00 -5.10900246e+00 14 -4.48334340e+01 -6.55984167e+01 -8.34798739e+01 | -4.48334340e+01 -6.55984167e+01 -8.34798739e+01 15 -1.47151676e+01 -2.76380147e+00 -3.51659140e+00 | -1.47151676e+01 -2.76380147e+00 -3.51659140e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cd (Configuration in file "config-Cd.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 3.186195280667121 V(r_1+c,...,r_N+c) = 3.186195280667121 V(r_1,...,r_N) = 3.186195280667121 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.05018130e+00 5.47457920e+00 5.51890726e+00 | 5.05018130e+00 5.47457920e+00 5.51890726e+00 1 -6.77580576e+00 -4.79052788e+00 -6.11255128e+00 | -6.77580576e+00 -4.79052788e+00 -6.11255128e+00 2 -4.95379969e-01 8.62873511e-01 8.12504484e-01 | -4.95379969e-01 8.62873511e-01 8.12504484e-01 3 -6.61647844e-01 -1.68939897e-01 -3.04466890e-01 | -6.61647844e-01 -1.68939897e-01 -3.04466890e-01 4 1.31543839e+00 -1.93127830e+00 2.12547486e+00 | 1.31543839e+00 -1.93127830e+00 2.12547486e+00 5 -2.32249572e+00 -3.09188540e+00 1.94137614e+00 | -2.32249572e+00 -3.09188540e+00 1.94137614e+00 6 1.14148808e+00 5.65590171e-01 1.12469619e+00 | 1.14148808e+00 5.65590171e-01 1.12469619e+00 7 -1.04276477e+00 -9.92683347e-01 -7.00541219e-01 | -1.04276477e+00 -9.92683347e-01 -7.00541219e-01 8 9.53845014e-01 1.47696329e+00 -1.20887016e+00 | 9.53845014e-01 1.47696329e+00 -1.20887016e+00 9 -3.78224524e-01 4.56528535e-01 -1.00943129e+00 | -3.78224524e-01 4.56528535e-01 -1.00943129e+00 10 3.45682206e-01 5.26007628e-01 2.47542245e-01 | 3.45682206e-01 5.26007628e-01 2.47542245e-01 11 -1.56131865e+00 1.48980495e+00 -2.26708818e+00 | -1.56131865e+00 1.48980495e+00 -2.26708818e+00 12 3.18698034e+00 1.96478126e+00 -1.58764390e+00 | 3.18698034e+00 1.96478126e+00 -1.58764390e+00 13 2.23023244e-01 -1.97741530e-01 -6.18285289e-01 | 2.23023244e-01 -1.97741530e-01 -6.18285289e-01 14 4.48840433e+00 3.22928112e+00 5.76605756e+00 | 4.48840433e+00 3.22928112e+00 5.76605756e+00 15 -3.46740568e+00 -4.87335330e+00 -3.72768055e+00 | -3.46740568e+00 -4.87335330e+00 -3.72768055e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ce (Configuration in file "config-Ce.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 26108.803405667084 V(r_1+c,...,r_N+c) = 26108.803405667084 V(r_1,...,r_N) = 26108.803405666968 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.90211891e+03 2.93259253e+03 3.40728802e+03 | 2.90211891e+03 2.93259253e+03 3.40728802e+03 1 -1.10298566e+04 -1.59745896e+04 8.58656193e+03 | -1.10298566e+04 -1.59745896e+04 8.58656193e+03 2 -1.71389855e+03 5.23987054e+03 6.63995222e+03 | -1.71389855e+03 5.23987054e+03 6.63995222e+03 3 -1.33111848e+04 1.01896196e+04 -8.51034681e+03 | -1.33111848e+04 1.01896196e+04 -8.51034681e+03 4 2.29412161e+03 -2.70091704e+03 3.14953297e+03 | 2.29412161e+03 -2.70091704e+03 3.14953297e+03 5 1.35011298e+04 -1.73259453e+04 1.10760300e+04 | 1.35011298e+04 -1.73259453e+04 1.10760300e+04 6 1.77628323e+04 -4.11550701e+03 1.80018956e+04 | 1.77628323e+04 -4.11550701e+03 1.80018956e+04 7 -1.02842311e+04 -9.18869357e+03 -6.08735350e+03 | -1.02842311e+04 -9.18869357e+03 -6.08735350e+03 8 1.31438211e+04 1.65079522e+04 -1.34073767e+04 | 1.31438211e+04 1.65079522e+04 -1.34073767e+04 9 1.97818183e+03 -6.25637320e+02 -5.02589362e+03 | 1.97818183e+03 -6.25637320e+02 -5.02589362e+03 10 -8.14452591e+02 4.66767789e+03 -1.77560923e+02 | -8.14452591e+02 4.66767789e+03 -1.77560923e+02 11 -2.30476003e+03 -6.33072247e+02 -1.49010190e+03 | -2.30476003e+03 -6.33072247e+02 -1.49010190e+03 12 3.04507706e+03 -9.38341985e+01 -2.38252142e+03 | 3.04507706e+03 -9.38341985e+01 -2.38252142e+03 13 2.58546416e+03 -2.13226580e+03 -3.27143850e+03 | 2.58546416e+03 -2.13226580e+03 -3.27143850e+03 14 -1.38365325e+04 1.47482967e+04 -7.82683651e+03 | -1.38365325e+04 1.47482967e+04 -7.82683651e+03 15 -3.91783062e+03 -1.49554741e+03 -2.68183081e+03 | -3.91783062e+03 -1.49554741e+03 -2.68183081e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cf (Configuration in file "config-Cf.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 682.1544177637686 V(r_1+c,...,r_N+c) = 682.1544177637686 V(r_1,...,r_N) = 682.1544177637686 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.24125457e+01 8.93283104e+01 1.04529261e+02 | 8.24125457e+01 8.93283104e+01 1.04529261e+02 1 6.79973055e+01 1.80193921e+02 9.77056757e+01 | 6.79973055e+01 1.80193921e+02 9.77056757e+01 2 6.96284269e+02 8.49914296e+02 6.79028464e+02 | 6.96284269e+02 8.49914296e+02 6.79028464e+02 3 -8.14183456e+02 -7.96723699e+02 -5.77126495e+02 | -8.14183456e+02 -7.96723699e+02 -5.77126495e+02 4 2.63917670e+02 -4.26290088e+01 1.14112736e+02 | 2.63917670e+02 -4.26290088e+01 1.14112736e+02 5 4.37983785e+00 -1.70581728e+02 -3.86506466e+01 | 4.37983785e+00 -1.70581728e+02 -3.86506466e+01 6 -2.85673810e+02 -7.38064547e+01 2.47523843e+02 | -2.85673810e+02 -7.38064547e+01 2.47523843e+02 7 -6.26970278e+01 -4.69542613e+01 -1.94381763e+01 | -6.26970278e+01 -4.69542613e+01 -1.94381763e+01 8 1.24727561e+02 1.14561645e+02 -2.95281168e+01 | 1.24727561e+02 1.14561645e+02 -2.95281168e+01 9 2.26845451e+02 -1.27616882e+02 -3.83068218e+02 | 2.26845451e+02 -1.27616882e+02 -3.83068218e+02 10 -2.53521416e+02 3.62002065e+02 1.26569946e+02 | -2.53521416e+02 3.62002065e+02 1.26569946e+02 11 -1.42314235e+02 9.54022569e+01 -9.31974210e+01 | -1.42314235e+02 9.54022569e+01 -9.31974210e+01 12 1.93081062e+02 -6.02915650e+01 -1.51384305e+02 | 1.93081062e+02 -6.02915650e+01 -1.51384305e+02 13 5.85382095e+01 -3.69362972e+01 -4.22377186e+01 | 5.85382095e+01 -3.69362972e+01 -4.22377186e+01 14 -1.04168215e+02 -2.80434099e+02 -1.53870637e+01 | -1.04168215e+02 -2.80434099e+02 -1.53870637e+01 15 -5.56257530e+01 -5.54284993e+01 -1.94517647e+01 | -5.56257530e+01 -5.54284993e+01 -1.94517647e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cl (Configuration in file "config-Cl.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -80.55695534793092 V(r_1+c,...,r_N+c) = -80.55695534793092 V(r_1,...,r_N) = -80.55695534793092 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.20115809e+00 -4.13594650e+00 -6.84609351e+00 | -4.20115809e+00 -4.13594650e+00 -6.84609351e+00 1 -1.36717593e+01 -1.14485045e+01 7.35963716e+00 | -1.36717593e+01 -1.14485045e+01 7.35963716e+00 2 1.54467546e+00 -4.05788813e+00 -4.34449560e+00 | 1.54467546e+00 -4.05788813e+00 -4.34449560e+00 3 1.10831583e+01 -2.84583016e+00 -4.05010410e+00 | 1.10831583e+01 -2.84583016e+00 -4.05010410e+00 4 -3.02161491e+00 1.48458245e+00 -3.32232629e+00 | -3.02161491e+00 1.48458245e+00 -3.32232629e+00 5 -4.35596896e+00 8.97667467e+00 -4.96340080e+00 | -4.35596896e+00 8.97667467e+00 -4.96340080e+00 6 4.40154385e-01 1.12930381e+00 -1.07166172e+01 | 4.40154385e-01 1.12930381e+00 -1.07166172e+01 7 6.74670580e+00 6.11962628e+00 -3.61376829e+00 | 6.74670580e+00 6.11962628e+00 -3.61376829e+00 8 5.14719464e+00 6.73742477e+00 -7.75655004e+00 | 5.14719464e+00 6.73742477e+00 -7.75655004e+00 9 -3.25243409e+00 -1.54283856e-01 9.33660102e+00 | -3.25243409e+00 -1.54283856e-01 9.33660102e+00 10 3.39198965e+00 -1.33350080e+01 1.98734431e+00 | 3.39198965e+00 -1.33350080e+01 1.98734431e+00 11 7.64585966e+00 -2.59010294e+00 8.59754985e+00 | 7.64585966e+00 -2.59010294e+00 8.59754985e+00 12 -7.66223790e+00 2.55047871e+00 2.99871109e+00 | -7.66223790e+00 2.55047871e+00 2.99871109e+00 13 -5.88404558e+00 6.13093522e+00 7.16868166e+00 | -5.88404558e+00 6.13093522e+00 7.16868166e+00 14 -9.71577137e-01 -1.00466753e-01 2.09599381e+00 | -9.71577137e-01 -1.00466753e-01 2.09599381e+00 15 7.02105811e+00 5.53900496e+00 6.06883692e+00 | 7.02105811e+00 5.53900496e+00 6.06883692e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cm (Configuration in file "config-Cm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 1570.3756337332131 V(r_1+c,...,r_N+c) = 1570.3756337332131 V(r_1,...,r_N) = 1570.375633733214 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.52425337e+02 1.87452905e+02 1.25305059e+02 | 1.52425337e+02 1.87452905e+02 1.25305059e+02 1 1.35326296e+03 -1.87131290e+02 -2.21926123e+02 | 1.35326296e+03 -1.87131290e+02 -2.21926123e+02 2 -3.16816091e+02 4.59027527e+02 3.97023023e+02 | -3.16816091e+02 4.59027527e+02 3.97023023e+02 3 -7.44530402e+02 2.74229516e+02 -2.46202617e+02 | -7.44530402e+02 2.74229516e+02 -2.46202617e+02 4 4.90811012e+02 2.54533825e+02 3.50408530e+02 | 4.90811012e+02 2.54533825e+02 3.50408530e+02 5 -1.04581143e+01 -8.62026754e+02 -2.63931623e+02 | -1.04581143e+01 -8.62026754e+02 -2.63931623e+02 6 -3.29579888e+02 -7.85335583e+02 1.31843078e+03 | -3.29579888e+02 -7.85335583e+02 1.31843078e+03 7 -1.65744014e+02 -1.85047087e+02 1.13923980e+01 | -1.65744014e+02 -1.85047087e+02 1.13923980e+01 8 2.15611425e+02 2.27942886e+02 7.02565745e+01 | 2.15611425e+02 2.27942886e+02 7.02565745e+01 9 -2.95243295e+02 2.55800499e+02 -8.55909437e+02 | -2.95243295e+02 2.55800499e+02 -8.55909437e+02 10 -6.35745826e+02 9.96660492e+02 -5.89483600e+02 | -6.35745826e+02 9.96660492e+02 -5.89483600e+02 11 -1.83625910e+02 1.03190376e+01 -1.36942299e+02 | -1.83625910e+02 1.03190376e+01 -1.36942299e+02 12 8.78137604e+02 -1.21255963e+02 5.86888766e+02 | 8.78137604e+02 -1.21255963e+02 5.86888766e+02 13 -6.00361534e+01 -4.90466000e+02 -5.47002671e+02 | -6.00361534e+01 -4.90466000e+02 -5.47002671e+02 14 -7.54560165e+01 1.99004878e+02 2.63689390e+02 | -7.54560165e+01 1.99004878e+02 2.63689390e+02 15 -2.73012625e+02 -2.33708889e+02 -2.61996152e+02 | -2.73012625e+02 -2.33708889e+02 -2.61996152e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cn (Configuration in file "config-Cn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -1.3355086204670592 V(r_1+c,...,r_N+c) = -1.3355086204670592 V(r_1,...,r_N) = -1.3355086204670608 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.85628176e-01 3.09076693e-01 3.86882698e-01 | 2.85628176e-01 3.09076693e-01 3.86882698e-01 1 -3.95842970e-01 -4.35590046e-01 -4.44468998e-01 | -3.95842970e-01 -4.35590046e-01 -4.44468998e-01 2 2.31896587e-02 -8.42468084e-02 -9.70735025e-02 | 2.31896587e-02 -8.42468084e-02 -9.70735025e-02 3 4.42765413e-02 2.95209658e-02 -2.35368461e-02 | 4.42765413e-02 2.95209658e-02 -2.35368461e-02 4 -8.46837685e-02 4.28076404e-02 -9.12710182e-02 | -8.46837685e-02 4.28076404e-02 -9.12710182e-02 5 -2.08766940e-02 1.27445482e-01 -5.59304286e-02 | -2.08766940e-02 1.27445482e-01 -5.59304286e-02 6 4.90494726e-02 -1.64057348e-03 -7.83710463e-02 | 4.90494726e-02 -1.64057348e-03 -7.83710463e-02 7 6.97495154e-02 8.98836758e-02 -2.15200204e-02 | 6.97495154e-02 8.98836758e-02 -2.15200204e-02 8 8.51308086e-02 1.15776081e-01 1.58844140e-01 | 8.51308086e-02 1.15776081e-01 1.58844140e-01 9 -1.71837520e-01 -2.07726497e-01 3.06066866e-03 | -1.71837520e-01 -2.07726497e-01 3.06066866e-03 10 6.40073471e-02 -1.26754589e-01 3.15873346e-02 | 6.40073471e-02 -1.26754589e-01 3.15873346e-02 11 7.27220959e-02 -5.55335102e-02 7.70118193e-02 | 7.27220959e-02 -5.55335102e-02 7.70118193e-02 12 -1.16860295e-01 4.94348152e-02 4.98917667e-02 | -1.16860295e-01 4.94348152e-02 4.98917667e-02 13 -4.44553374e-02 7.95351321e-02 7.50833287e-02 | -4.44553374e-02 7.95351321e-02 7.50833287e-02 14 1.50996593e-01 6.29441054e-02 4.80059174e-02 | 1.50996593e-01 6.29441054e-02 4.80059174e-02 15 -1.01936243e-02 5.06743342e-03 -1.81958133e-02 | -1.01936243e-02 5.06743342e-03 -1.81958133e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Co (Configuration in file "config-Co.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -37.75244841260415 V(r_1+c,...,r_N+c) = -37.75244841260415 V(r_1,...,r_N) = -37.75244841260415 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.87771321e+01 4.19291096e+01 2.75266038e+01 | 2.87771321e+01 4.19291096e+01 2.75266038e+01 1 -3.55288212e+01 -4.53033168e+01 -3.34404170e+01 | -3.55288212e+01 -4.53033168e+01 -3.34404170e+01 2 -7.57628319e-01 -1.78193447e+00 -1.74324593e+00 | -7.57628319e-01 -1.78193447e+00 -1.74324593e+00 3 -7.62697000e+00 9.69036239e+00 7.41755665e+00 | -7.62697000e+00 9.69036239e+00 7.41755665e+00 4 8.06586192e-02 -2.35601924e+00 9.63904573e-01 | 8.06586192e-02 -2.35601924e+00 9.63904573e-01 5 2.91824563e+01 -2.36031201e+01 -2.42954188e+01 | 2.91824563e+01 -2.36031201e+01 -2.42954188e+01 6 -2.20213704e+01 2.62847850e+01 2.62856434e+01 | -2.20213704e+01 2.62847850e+01 2.62856434e+01 7 2.18390384e-01 7.79288657e-01 -2.94569218e+00 | 2.18390384e-01 7.79288657e-01 -2.94569218e+00 8 8.25125002e+00 7.99487026e+00 9.35657985e+00 | 8.25125002e+00 7.99487026e+00 9.35657985e+00 9 -2.80535404e+00 -1.51215445e+01 -1.84344404e+01 | -2.80535404e+00 -1.51215445e+01 -1.84344404e+01 10 -9.83391639e+00 3.88517211e+00 1.03212212e+01 | -9.83391639e+00 3.88517211e+00 1.03212212e+01 11 2.94242665e+00 -1.08228468e+00 3.06729050e+00 | 2.94242665e+00 -1.08228468e+00 3.06729050e+00 12 6.73665959e+00 6.92591712e+00 1.35166427e+01 | 6.73665959e+00 6.92591712e+00 1.35166427e+01 13 -9.10277688e+00 -6.61780417e+00 -5.60958900e+00 | -9.10277688e+00 -6.61780417e+00 -5.60958900e+00 14 9.29342216e+00 -3.54816255e+00 -1.43914952e+01 | 9.29342216e+00 -3.54816255e+00 -1.43914952e+01 15 2.19444146e+00 1.92468127e+00 2.40485584e+00 | 2.19444146e+00 1.92468127e+00 2.40485584e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cr (Configuration in file "config-Cr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 342.03015117885843 V(r_1+c,...,r_N+c) = 342.03015117885843 V(r_1,...,r_N) = 342.03015117885843 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.18695895e+00 9.35051469e-01 9.41219580e-01 | 2.18695895e+00 9.35051469e-01 9.41219580e-01 1 4.64261530e+02 1.05017564e+03 -9.56942973e+02 | 4.64261530e+02 1.05017564e+03 -9.56942973e+02 2 -8.98430672e-01 -2.38094035e+00 1.06429107e+00 | -8.98430672e-01 -2.38094035e+00 1.06429107e+00 3 -1.72570817e+01 -8.30168237e+00 2.89072034e+01 | -1.72570817e+01 -8.30168237e+00 2.89072034e+01 4 3.41499168e+02 -1.81088446e+02 3.19484039e+02 | 3.41499168e+02 -1.81088446e+02 3.19484039e+02 5 9.32434579e+01 -4.70975358e+02 4.24269472e+02 | 9.32434579e+01 -4.70975358e+02 4.24269472e+02 6 -8.21199417e+02 -7.72090366e+02 8.19756412e+02 | -8.21199417e+02 -7.72090366e+02 8.19756412e+02 7 -1.41509592e+01 -8.90253558e+00 2.44696197e+01 | -1.41509592e+01 -8.90253558e+00 2.44696197e+01 8 5.09301696e-02 1.08550430e-01 4.95629365e+00 | 5.09301696e-02 1.08550430e-01 4.95629365e+00 9 -3.81192588e+00 -4.64003748e+00 -6.41256860e-01 | -3.81192588e+00 -4.64003748e+00 -6.41256860e-01 10 1.68338399e+01 1.85422362e+01 -3.72761244e+00 | 1.68338399e+01 1.85422362e+01 -3.72761244e+00 11 -7.63228657e+00 -3.42058571e+00 -3.68368338e+01 | -7.63228657e+00 -3.42058571e+00 -3.68368338e+01 12 2.51689380e+02 1.64181234e+02 -2.07411394e+02 | 2.51689380e+02 1.64181234e+02 -2.07411394e+02 13 -1.04161375e+01 -4.30412726e+01 -5.84957369e+01 | -1.04161375e+01 -4.30412726e+01 -5.84957369e+01 14 -2.88572561e+02 2.65634445e+02 -3.40751895e+02 | -2.88572561e+02 2.65634445e+02 -3.40751895e+02 15 -5.82646520e+00 -4.73593868e+00 -1.90408480e+01 | -5.82646520e+00 -4.73593868e+00 -1.90408480e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cs (Configuration in file "config-Cs.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 42346.34381969075 V(r_1+c,...,r_N+c) = 42346.34381969075 V(r_1,...,r_N) = 42346.34381969075 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.37003222e+03 8.88525545e+03 7.39639559e+03 | 7.37003222e+03 8.88525545e+03 7.39639559e+03 1 -2.06772158e+04 1.13154660e+04 -2.61752622e+04 | -2.06772158e+04 1.13154660e+04 -2.61752622e+04 2 -1.72431681e+03 6.29853967e+03 8.05505884e+03 | -1.72431681e+03 6.29853967e+03 8.05505884e+03 3 -5.83792339e+03 -4.24496516e+02 -3.30846860e+03 | -5.83792339e+03 -4.24496516e+02 -3.30846860e+03 4 2.78718200e+04 -1.58968602e+04 2.95873760e+04 | 2.78718200e+04 -1.58968602e+04 2.95873760e+04 5 4.04783972e+03 -1.70635558e+04 -1.22031450e+04 | 4.04783972e+03 -1.70635558e+04 -1.22031450e+04 6 7.32698991e+03 2.05247336e+04 3.31364377e+04 | 7.32698991e+03 2.05247336e+04 3.31364377e+04 7 -2.30943402e+04 -2.15752188e+04 -1.70928627e+04 | -2.30943402e+04 -2.15752188e+04 -1.70928627e+04 8 4.88322651e+03 1.92196489e+03 -6.81122024e+02 | 4.88322651e+03 1.92196489e+03 -6.81122024e+02 9 6.85941126e+03 -3.16596412e+03 -8.87001848e+03 | 6.85941126e+03 -3.16596412e+03 -8.87001848e+03 10 -7.94240867e+03 9.84761519e+03 2.71320815e+03 | -7.94240867e+03 9.84761519e+03 2.71320815e+03 11 -6.97947108e+03 1.42657681e+03 -1.79053895e+03 | -6.97947108e+03 1.42657681e+03 -1.79053895e+03 12 5.05881345e+03 -1.59572084e+03 -2.92344679e+03 | 5.05881345e+03 -1.59572084e+03 -2.92344679e+03 13 4.40694770e+03 -4.79004930e+03 -5.25488348e+03 | 4.40694770e+03 -4.79004930e+03 -5.25488348e+03 14 1.01669250e+04 1.68613935e+04 8.78920825e+03 | 1.01669250e+04 1.68613935e+04 8.78920825e+03 15 -1.17363298e+04 -1.25696795e+04 -1.13779364e+04 | -1.17363298e+04 -1.25696795e+04 -1.13779364e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -46.13812789798944 V(r_1+c,...,r_N+c) = -46.13812789798944 V(r_1,...,r_N) = -46.138127897989406 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.41304797e+00 3.48867291e+00 5.66327461e+00 | 2.41304797e+00 3.48867291e+00 5.66327461e+00 1 -1.74262095e+01 1.01045014e-01 1.12521821e+02 | -1.74262095e+01 1.01045014e-01 1.12521821e+02 2 2.08456787e+00 -3.89318391e+00 -3.55892070e+00 | 2.08456787e+00 -3.89318391e+00 -3.55892070e+00 3 -2.51336828e+00 -7.69759837e+00 3.83683504e+00 | -2.51336828e+00 -7.69759837e+00 3.83683504e+00 4 1.00247350e+00 6.59369031e+00 2.01775366e-01 | 1.00247350e+00 6.59369031e+00 2.01775366e-01 5 -8.38589422e+00 -8.34307192e+00 -3.61289354e+00 | -8.38589422e+00 -8.34307192e+00 -3.61289354e+00 6 -9.19691329e-01 5.09078911e+00 -4.00405071e+00 | -9.19691329e-01 5.09078911e+00 -4.00405071e+00 7 -3.05054672e+00 7.38536435e+00 7.43385027e+01 | -3.05054672e+00 7.38536435e+00 7.43385027e+01 8 3.05975301e+01 2.47981709e+01 -2.19461611e+01 | 3.05975301e+01 2.47981709e+01 -2.19461611e+01 9 1.84674577e+01 1.89607187e+01 -2.54411332e+01 | 1.84674577e+01 1.89607187e+01 -2.54411332e+01 10 -5.95931980e+01 5.20118065e+01 -4.31037194e+01 | -5.95931980e+01 5.20118065e+01 -4.31037194e+01 11 4.45970612e+00 -2.16300925e+00 5.08444146e+00 | 4.45970612e+00 -2.16300925e+00 5.08444146e+00 12 6.15728336e+01 -6.69190360e+01 -5.04190549e+01 | 6.15728336e+01 -6.69190360e+01 -5.04190549e+01 13 -2.87934035e+00 4.78014663e+00 4.93334336e+00 | -2.87934035e+00 4.78014663e+00 4.93334336e+00 14 -3.73568543e+01 -3.52833645e+01 1.81242004e+01 | -3.73568543e+01 -3.52833645e+01 1.81242004e+01 15 1.15274858e+01 1.08885939e+00 -7.26182609e+01 | 1.15274858e+01 1.08885939e+00 -7.26182609e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Db (Configuration in file "config-Db.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 571.8457879883771 V(r_1+c,...,r_N+c) = 571.8457879883771 V(r_1,...,r_N) = 571.8457879883771 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.80699632e+01 1.78651283e+01 8.36706760e+00 | 2.80699632e+01 1.78651283e+01 8.36706760e+00 1 -4.65013709e+02 3.42076584e+02 -3.01254148e+02 | -4.65013709e+02 3.42076584e+02 -3.01254148e+02 2 -2.30855399e+01 -1.30384054e+00 -6.07441584e-01 | -2.30855399e+01 -1.30384054e+00 -6.07441584e-01 3 -2.09565059e+02 -7.97256560e+01 2.40560873e+02 | -2.09565059e+02 -7.97256560e+01 2.40560873e+02 4 4.73636985e+02 -2.69924965e+02 3.69485498e+02 | 4.73636985e+02 -2.69924965e+02 3.69485498e+02 5 1.92020751e+02 -2.45668624e+02 -1.89600711e+02 | 1.92020751e+02 -2.45668624e+02 -1.89600711e+02 6 -1.24393622e+02 2.47414744e+02 3.26246906e+02 | -1.24393622e+02 2.47414744e+02 3.26246906e+02 7 -1.32877795e+02 -1.16152016e+02 -7.67490650e+01 | -1.32877795e+02 -1.16152016e+02 -7.67490650e+01 8 8.62938411e+02 1.03377741e+03 9.75305194e+02 | 8.62938411e+02 1.03377741e+03 9.75305194e+02 9 -8.88396277e+02 -3.48954662e+02 -1.47916299e+03 | -8.88396277e+02 -3.48954662e+02 -1.47916299e+03 10 1.99647358e+02 2.71303910e+02 -2.68814338e+01 | 1.99647358e+02 2.71303910e+02 -2.68814338e+01 11 -9.27474554e+01 -6.36572914e+01 -1.56706300e+02 | -9.27474554e+01 -6.36572914e+01 -1.56706300e+02 12 5.08677201e+02 -2.85470223e+02 3.50499350e+02 | 5.08677201e+02 -2.85470223e+02 3.50499350e+02 13 -9.76492828e+01 -2.21446722e+02 -1.33446748e+02 | -9.76492828e+01 -2.21446722e+02 -1.33446748e+02 14 -2.09085954e+02 -2.48826884e+02 1.47805675e+02 | -2.09085954e+02 -2.48826884e+02 1.47805675e+02 15 -2.21759750e+01 -3.13068956e+01 -5.38617273e+01 | -2.21759750e+01 -3.13068956e+01 -5.38617273e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ds (Configuration in file "config-Ds.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -101.07781078933711 V(r_1+c,...,r_N+c) = -101.07781078933711 V(r_1,...,r_N) = -101.07781078933711 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.20231218e+00 -4.64977521e+00 -5.53328955e+00 | -5.20231218e+00 -4.64977521e+00 -5.53328955e+00 1 -3.72248596e+01 7.73333991e+01 7.97441877e+01 | -3.72248596e+01 7.73333991e+01 7.97441877e+01 2 1.63599289e+00 -5.78333293e+00 -5.71408919e+00 | 1.63599289e+00 -5.78333293e+00 -5.71408919e+00 3 -1.04630587e+01 1.07397732e+01 1.04929802e+01 | -1.04630587e+01 1.07397732e+01 1.04929802e+01 4 -5.40377018e+00 4.08290430e+00 -7.59654597e+00 | -5.40377018e+00 4.08290430e+00 -7.59654597e+00 5 4.21673246e+00 -2.78221302e+00 4.67820682e+00 | 4.21673246e+00 -2.78221302e+00 4.67820682e+00 6 3.82669778e+00 1.55582783e+00 -9.56034153e+00 | 3.82669778e+00 1.55582783e+00 -9.56034153e+00 7 6.44706885e+00 7.12617786e+00 -4.05571815e+00 | 6.44706885e+00 7.12617786e+00 -4.05571815e+00 8 -2.86003793e-01 -3.32081013e-01 -1.64101804e+00 | -2.86003793e-01 -3.32081013e-01 -1.64101804e+00 9 -2.46552028e+00 1.08505226e+00 9.07558336e+00 | -2.46552028e+00 1.08505226e+00 9.07558336e+00 10 3.48100359e+00 -9.69902927e+00 4.50359203e+00 | 3.48100359e+00 -9.69902927e+00 4.50359203e+00 11 3.52677350e+00 -2.52095938e+00 3.99981095e+00 | 3.52677350e+00 -2.52095938e+00 3.99981095e+00 12 5.83361714e+01 -5.45546491e+01 -4.60087143e+01 | 5.83361714e+01 -5.45546491e+01 -4.60087143e+01 13 -2.97364679e+00 3.58883409e+00 7.77581531e+00 | -2.97364679e+00 3.58883409e+00 7.77581531e+00 14 -2.36589050e+01 -3.05456903e+01 -4.48728497e+01 | -2.36589050e+01 -3.05456903e+01 -4.48728497e+01 15 6.20763600e+00 5.35576160e+00 4.71239000e+00 | 6.20763600e+00 5.35576160e+00 4.71239000e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Dy (Configuration in file "config-Dy.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 9011.842610107287 V(r_1+c,...,r_N+c) = 9011.842610107287 V(r_1,...,r_N) = 9011.842610107287 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.14688519e+03 1.17564925e+03 1.02981534e+03 | 1.14688519e+03 1.17564925e+03 1.02981534e+03 1 -9.09112280e+02 -2.74492661e+02 -1.49106032e+03 | -9.09112280e+02 -2.74492661e+02 -1.49106032e+03 2 1.06012063e+04 1.08169813e+04 6.79570839e+03 | 1.06012063e+04 1.08169813e+04 6.79570839e+03 3 -1.14711249e+04 -9.84477465e+03 -7.00832303e+03 | -1.14711249e+04 -9.84477465e+03 -7.00832303e+03 4 6.03485323e+03 4.23274817e+03 5.60206600e+03 | 6.03485323e+03 4.23274817e+03 5.60206600e+03 5 -3.45103444e+03 -7.08678445e+03 -1.74857569e+03 | -3.45103444e+03 -7.08678445e+03 -1.74857569e+03 6 1.71961121e+02 -8.69865218e+02 7.98553668e+02 | 1.71961121e+02 -8.69865218e+02 7.98553668e+02 7 -2.14819659e+02 -1.45148044e+02 4.47589626e+02 | -2.14819659e+02 -1.45148044e+02 4.47589626e+02 8 4.88783228e+02 5.70873742e+02 2.77678231e+02 | 4.88783228e+02 5.70873742e+02 2.77678231e+02 9 -7.84060632e+02 6.35743685e+02 -1.81082442e+03 | -7.84060632e+02 6.35743685e+02 -1.81082442e+03 10 1.02671867e+03 1.63649133e+03 9.84981380e+02 | 1.02671867e+03 1.63649133e+03 9.84981380e+02 11 -1.59828345e+03 -1.04216875e+03 -9.26743788e+02 | -1.59828345e+03 -1.04216875e+03 -9.26743788e+02 12 6.50934813e+03 5.06557683e+03 4.86776965e+03 | 6.50934813e+03 5.06557683e+03 4.86776965e+03 13 -4.04336004e+03 -6.84128183e+03 -5.12650206e+03 | -4.04336004e+03 -6.84128183e+03 -5.12650206e+03 14 -3.32045038e+03 2.12033354e+03 -2.15479698e+03 | -3.32045038e+03 2.12033354e+03 -2.15479698e+03 15 -1.87510044e+02 -1.49882209e+02 -5.37336003e+02 | -1.87510044e+02 -1.49882209e+02 -5.37336003e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Er (Configuration in file "config-Er.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 3809.2171267871645 V(r_1+c,...,r_N+c) = 3809.2171267871645 V(r_1,...,r_N) = 3809.2171267871645 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.71557401e+02 2.16490725e+02 2.40367717e+02 | 1.71557401e+02 2.16490725e+02 2.40367717e+02 1 -6.15729458e+02 9.61904341e+02 -9.57032741e+02 | -6.15729458e+02 9.61904341e+02 -9.57032741e+02 2 1.39859010e+03 2.30535089e+03 2.35308979e+03 | 1.39859010e+03 2.30535089e+03 2.35308979e+03 3 -2.86077316e+03 -3.32845417e+03 -8.05215450e+02 | -2.86077316e+03 -3.32845417e+03 -8.05215450e+02 4 1.39107502e+03 -8.01554794e+02 1.24796429e+03 | 1.39107502e+03 -8.01554794e+02 1.24796429e+03 5 8.37644981e+02 -1.44144882e+03 -8.10243896e+02 | 8.37644981e+02 -1.44144882e+03 -8.10243896e+02 6 -8.62591109e+02 9.08447175e+02 1.37391175e+03 | -8.62591109e+02 9.08447175e+02 1.37391175e+03 7 -4.90376945e+02 -2.86876233e+02 -8.21042130e+01 | -4.90376945e+02 -2.86876233e+02 -8.21042130e+01 8 2.96196086e+02 3.53161364e+02 -2.94257933e+01 | 2.96196086e+02 3.53161364e+02 -2.94257933e+01 9 1.89891239e+02 3.75490993e+02 -7.86283290e+02 | 1.89891239e+02 3.75490993e+02 -7.86283290e+02 10 8.40588316e+02 1.75179137e+03 -1.40545886e+03 | 8.40588316e+02 1.75179137e+03 -1.40545886e+03 11 -3.59679948e+02 1.17898616e+02 -3.38619338e+02 | -3.59679948e+02 1.17898616e+02 -3.38619338e+02 12 1.51786877e+03 7.27959613e+02 7.53077419e+02 | 1.51786877e+03 7.27959613e+02 7.53077419e+02 13 1.10176674e+03 -3.43873058e+03 -2.50212075e+03 | 1.10176674e+03 -3.43873058e+03 -2.50212075e+03 14 -2.13442665e+03 1.89311581e+03 2.04585098e+03 | -2.13442665e+03 1.89311581e+03 2.04585098e+03 15 -4.21601384e+02 -3.14546305e+02 -2.97757617e+02 | -4.21601384e+02 -3.14546305e+02 -2.97757617e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Es (Configuration in file "config-Es.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 462.3363740065574 V(r_1+c,...,r_N+c) = 462.3363740065574 V(r_1,...,r_N) = 462.3363740065574 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.09014618e+01 6.88872753e+01 5.51776376e+01 | 5.09014618e+01 6.88872753e+01 5.51776376e+01 1 -2.46267838e+01 7.38940031e+01 7.47692708e+01 | -2.46267838e+01 7.38940031e+01 7.47692708e+01 2 7.02099758e+01 1.13094522e+02 1.15829483e+02 | 7.02099758e+01 1.13094522e+02 1.15829483e+02 3 -1.45804561e+02 -9.89773609e+01 -5.93578712e+01 | -1.45804561e+02 -9.89773609e+01 -5.93578712e+01 4 4.17377842e+02 1.20812567e+02 4.05009085e+02 | 4.17377842e+02 1.20812567e+02 4.05009085e+02 5 -1.34406847e+02 -4.55620965e+02 -3.27343867e+02 | -1.34406847e+02 -4.55620965e+02 -3.27343867e+02 6 -1.16055096e+02 1.37554215e+02 2.34105138e+02 | -1.16055096e+02 1.37554215e+02 2.34105138e+02 7 -7.12161038e+01 -5.62095857e+01 -5.44631284e+01 | -7.12161038e+01 -5.62095857e+01 -5.44631284e+01 8 5.19366405e+01 3.12484986e+01 -1.01899257e+01 | 5.19366405e+01 3.12484986e+01 -1.01899257e+01 9 1.80460173e+02 1.07449475e+02 -3.24114546e+02 | 1.80460173e+02 1.07449475e+02 -3.24114546e+02 10 -1.14356439e+02 2.85797547e+02 -1.14897550e+02 | -1.14356439e+02 2.85797547e+02 -1.14897550e+02 11 -1.48290844e+02 6.50662493e+01 -9.66512523e+01 | -1.48290844e+02 6.50662493e+01 -9.66512523e+01 12 9.88396126e+01 -1.84143384e+01 -8.37669355e+01 | 9.88396126e+01 -1.84143384e+01 -8.37669355e+01 13 6.18136636e+01 -1.18189070e+02 -7.18177384e+01 | 6.18136636e+01 -1.18189070e+02 -7.18177384e+01 14 -1.65214894e+02 -2.47897265e+02 2.63624418e+02 | -1.65214894e+02 -2.47897265e+02 2.63624418e+02 15 -1.15678011e+01 -8.49576728e+00 -5.91221856e+00 | -1.15678011e+01 -8.49576728e+00 -5.91221856e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Eu (Configuration in file "config-Eu.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 3127.883574466335 V(r_1+c,...,r_N+c) = 3127.883574466335 V(r_1,...,r_N) = 3127.883574466335 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.05618314e+02 5.75314796e+02 4.71977882e+02 | 4.05618314e+02 5.75314796e+02 4.71977882e+02 1 -2.49350162e+03 1.65435084e+03 -1.83725367e+02 | -2.49350162e+03 1.65435084e+03 -1.83725367e+02 2 8.10936647e+02 1.14996999e+03 1.39631403e+03 | 8.10936647e+02 1.14996999e+03 1.39631403e+03 3 -1.71345698e+03 -3.91411919e+02 -7.21177377e+02 | -1.71345698e+03 -3.91411919e+02 -7.21177377e+02 4 1.32867411e+03 -1.20921807e+03 1.50279929e+03 | 1.32867411e+03 -1.20921807e+03 1.50279929e+03 5 9.77852190e+02 -1.46505722e+03 1.09909255e+03 | 9.77852190e+02 -1.46505722e+03 1.09909255e+03 6 -3.42655374e+01 -2.14072203e+02 3.41153574e+02 | -3.42655374e+01 -2.14072203e+02 3.41153574e+02 7 -1.83088600e+02 -1.92960637e+02 1.27562345e+02 | -1.83088600e+02 -1.92960637e+02 1.27562345e+02 8 1.10785528e+03 3.33025901e+02 -1.55489736e+02 | 1.10785528e+03 3.33025901e+02 -1.55489736e+02 9 3.23918823e+02 -6.71532079e+02 -1.07307194e+03 | 3.23918823e+02 -6.71532079e+02 -1.07307194e+03 10 -1.14902852e+03 1.05345380e+03 5.04741385e+02 | -1.14902852e+03 1.05345380e+03 5.04741385e+02 11 -8.85866494e+01 4.01131737e+01 -5.92506277e+01 | -8.85866494e+01 4.01131737e+01 -5.92506277e+01 12 1.67258150e+03 -6.37282346e+02 -1.20609037e+03 | 1.67258150e+03 -6.37282346e+02 -1.20609037e+03 13 -4.01489012e+01 -3.76292379e+02 -6.62946174e+02 | -4.01489012e+01 -3.76292379e+02 -6.62946174e+02 14 -5.65293204e+02 6.45717164e+02 -9.14225143e+02 | -5.65293204e+02 6.45717164e+02 -9.14225143e+02 15 -3.60066862e+02 -2.94118822e+02 -4.67664320e+02 | -3.60066862e+02 -2.94118822e+02 -4.67664320e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = F (Configuration in file "config-F.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.9559172640167928 V(r_1+c,...,r_N+c) = -0.9559172640167928 V(r_1,...,r_N) = -0.9559172640167928 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.50331082e-02 -4.83339463e-02 -4.20506402e-02 | -5.50331082e-02 -4.83339463e-02 -4.20506402e-02 1 5.81203490e-02 -1.42618274e-01 -2.52523380e-02 | 5.81203490e-02 -1.42618274e-01 -2.52523380e-02 2 -3.54999556e-02 -9.84882858e-02 -1.18218890e-01 | -3.54999556e-02 -9.84882858e-02 -1.18218890e-01 3 1.66432246e-01 5.17435980e-02 2.28146596e-02 | 1.66432246e-01 5.17435980e-02 2.28146596e-02 4 -1.36133917e-01 6.34641017e-02 -1.64303692e-01 | -1.36133917e-01 6.34641017e-02 -1.64303692e-01 5 -5.71780487e-02 1.77812598e-01 -2.33875132e-02 | -5.71780487e-02 1.77812598e-01 -2.33875132e-02 6 2.98296148e-02 -3.20582192e-02 -1.92294556e-01 | 2.98296148e-02 -3.20582192e-02 -1.92294556e-01 7 2.78028560e-01 2.54049417e-01 -1.20420570e-01 | 2.78028560e-01 2.54049417e-01 -1.20420570e-01 8 -6.07196875e-02 -4.83561407e-02 -2.39248319e-03 | -6.07196875e-02 -4.83561407e-02 -2.39248319e-03 9 -5.26185666e-02 1.75064908e-02 1.24328277e-01 | -5.26185666e-02 1.75064908e-02 1.24328277e-01 10 5.32780009e-02 -1.40734533e-01 2.83235738e-02 | 5.32780009e-02 -1.40734533e-01 2.83235738e-02 11 7.37928931e-02 -4.86370611e-02 5.28097732e-02 | 7.37928931e-02 -4.86370611e-02 5.28097732e-02 12 -2.07254109e-01 2.96490892e-02 1.07310137e-01 | -2.07254109e-01 2.96490892e-02 1.07310137e-01 13 -6.10193351e-03 8.43373110e-02 1.22184593e-01 | -6.10193351e-03 8.43373110e-02 1.22184593e-01 14 -9.50840257e-02 -1.83896458e-01 1.77106488e-01 | -9.50840257e-02 -1.83896458e-01 1.77106488e-01 15 4.61416885e-02 6.45603123e-02 5.34431805e-02 | 4.61416885e-02 6.45603123e-02 5.34431805e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -40.08528048693733 V(r_1+c,...,r_N+c) = -40.08528048693733 V(r_1,...,r_N) = -40.08528048693733 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.73889324e+00 -1.66913852e+00 -1.27210156e+00 | -1.73889324e+00 -1.66913852e+00 -1.27210156e+00 1 2.30606480e+01 2.26663885e+01 -2.48238597e+01 | 2.30606480e+01 2.26663885e+01 -2.48238597e+01 2 1.44035687e+00 -2.79135225e+00 -2.87669446e+00 | 1.44035687e+00 -2.79135225e+00 -2.87669446e+00 3 -4.42358975e+00 -8.12833370e+00 5.01396627e+00 | -4.42358975e+00 -8.12833370e+00 5.01396627e+00 4 1.08285663e+01 3.38141955e+00 7.50578520e+00 | 1.08285663e+01 3.38141955e+00 7.50578520e+00 5 -5.23978706e+00 -3.20846809e+00 -6.50582718e+00 | -5.23978706e+00 -3.20846809e+00 -6.50582718e+00 6 -2.54298828e+01 -2.54086802e+01 2.36704853e+01 | -2.54298828e+01 -2.54086802e+01 2.36704853e+01 7 1.23442798e+00 1.68294721e+00 -1.24697083e-01 | 1.23442798e+00 1.68294721e+00 -1.24697083e-01 8 -1.47469061e+00 -1.22687021e+00 1.36737947e+00 | -1.47469061e+00 -1.22687021e+00 1.36737947e+00 9 -3.66265970e-01 -2.49864433e+00 -8.28916260e-01 | -3.66265970e-01 -2.49864433e+00 -8.28916260e-01 10 1.44727562e+00 1.36261363e+01 -9.07167491e+00 | 1.44727562e+00 1.36261363e+01 -9.07167491e+00 11 1.71262737e+00 -2.38264262e+00 1.45483671e+00 | 1.71262737e+00 -2.38264262e+00 1.45483671e+00 12 1.66301496e+01 1.57048132e+01 1.65502641e+01 | 1.66301496e+01 1.57048132e+01 1.65502641e+01 13 -2.23841190e+00 -2.67496328e+01 -2.67036128e+01 | -2.23841190e+00 -2.67496328e+01 -2.67036128e+01 14 -1.46711184e+01 1.70097021e+01 1.69159435e+01 | -1.46711184e+01 1.70097021e+01 1.69159435e+01 15 -7.71411956e-01 -7.64412636e-03 -2.71276679e-01 | -7.71411956e-01 -7.64412636e-03 -2.71276679e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fl (Configuration in file "config-Fl.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -1.7561522395662668 V(r_1+c,...,r_N+c) = -1.7561522395662668 V(r_1,...,r_N) = -1.7561522395662668 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.62626340e+00 1.72792910e+00 1.59996111e+00 | 2.62626340e+00 1.72792910e+00 1.59996111e+00 1 3.15128325e+01 -2.74714665e+01 -3.40219939e+01 | 3.15128325e+01 -2.74714665e+01 -3.40219939e+01 2 -2.65091230e+01 2.60299221e+01 3.66722715e+01 | -2.65091230e+01 2.60299221e+01 3.66722715e+01 3 -1.31423432e+01 -7.30535625e+00 3.09270584e+00 | -1.31423432e+01 -7.30535625e+00 3.09270584e+00 4 3.21248494e+00 4.81197664e+00 4.55201837e+00 | 3.21248494e+00 4.81197664e+00 4.55201837e+00 5 -1.26745586e+01 -1.34773289e+01 5.75206629e+00 | -1.26745586e+01 -1.34773289e+01 5.75206629e+00 6 3.52555941e+00 5.98103034e+00 6.31135246e+00 | 3.52555941e+00 5.98103034e+00 6.31135246e+00 7 -2.76543092e+01 -3.33526193e+01 2.21962754e+01 | -2.76543092e+01 -3.33526193e+01 2.21962754e+01 8 2.46474286e+01 1.91809013e+01 2.11853462e+01 | 2.46474286e+01 1.91809013e+01 2.11853462e+01 9 -2.22005586e+01 -2.46584211e+01 -2.18737447e+01 | -2.22005586e+01 -2.46584211e+01 -2.18737447e+01 10 1.96042453e+01 3.59334955e+01 1.82431289e+01 | 1.96042453e+01 3.59334955e+01 1.82431289e+01 11 -2.38045705e+01 -2.07986629e+01 -3.11038508e+01 | -2.38045705e+01 -2.07986629e+01 -3.11038508e+01 12 1.14991876e+01 9.55298994e+00 -8.54874449e+00 | 1.14991876e+01 9.55298994e+00 -8.54874449e+00 13 1.62230595e+01 -8.08112524e+00 -1.10673625e+01 | 1.62230595e+01 -8.08112524e+00 -1.10673625e+01 14 2.10756686e+01 3.53376650e+01 -9.60842372e+00 | 2.10756686e+01 3.53376650e+01 -9.60842372e+00 15 -7.94126665e+00 -3.41092971e+00 -3.38100607e+00 | -7.94126665e+00 -3.41092971e+00 -3.38100607e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fm (Configuration in file "config-Fm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 907.2774029329076 V(r_1+c,...,r_N+c) = 907.2774029329076 V(r_1,...,r_N) = 907.2774029329076 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.06891401e+01 3.26343711e+01 2.36240618e+01 | 3.06891401e+01 3.26343711e+01 2.36240618e+01 1 3.66361510e+02 -1.24740882e+02 -4.20406939e+02 | 3.66361510e+02 -1.24740882e+02 -4.20406939e+02 2 -2.81718713e+02 3.48432112e+02 3.74667046e+02 | -2.81718713e+02 3.48432112e+02 3.74667046e+02 3 -3.18101277e+02 3.22282186e+02 6.08772484e+01 | -3.18101277e+02 3.22282186e+02 6.08772484e+01 4 2.99297774e+01 -1.10990833e+01 5.56605410e+01 | 2.99297774e+01 -1.10990833e+01 5.56605410e+01 5 6.10953970e+00 -4.04124777e+02 3.35792583e+02 | 6.10953970e+00 -4.04124777e+02 3.35792583e+02 6 1.80271368e+01 -2.80326677e+02 2.17101103e+02 | 1.80271368e+01 -2.80326677e+02 2.17101103e+02 7 -3.29620518e+02 -3.58620914e+02 2.57452944e+02 | -3.29620518e+02 -3.58620914e+02 2.57452944e+02 8 4.60295568e+01 3.77480677e+01 2.84651349e+01 | 4.60295568e+01 3.77480677e+01 2.84651349e+01 9 1.07959278e+02 -7.57651787e+01 -1.47779997e+02 | 1.07959278e+02 -7.57651787e+01 -1.47779997e+02 10 1.08073616e+03 1.29975476e+03 1.18569210e+03 | 1.08073616e+03 1.29975476e+03 1.18569210e+03 11 -1.24149255e+03 -1.12731533e+03 -1.19045560e+03 | -1.24149255e+03 -1.12731533e+03 -1.19045560e+03 12 2.45568514e+02 2.07963226e+02 -1.98953905e+02 | 2.45568514e+02 2.07963226e+02 -1.98953905e+02 13 1.64137645e+02 -1.39258198e+02 -2.62787997e+02 | 1.64137645e+02 -1.39258198e+02 -2.62787997e+02 14 1.70786470e+02 3.31024196e+02 -2.35773497e+02 | 1.70786470e+02 3.31024196e+02 -2.35773497e+02 15 -9.54016770e+01 -5.85878851e+01 -8.31748240e+01 | -9.54016770e+01 -5.85878851e+01 -8.31748240e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fr (Configuration in file "config-Fr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 104949.4026047174 V(r_1+c,...,r_N+c) = 104949.4026047174 V(r_1,...,r_N) = 104949.40260471753 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.27992433e+03 3.72826267e+03 5.69052252e+03 | 3.27992433e+03 3.72826267e+03 5.69052252e+03 1 9.02323324e+04 9.24440231e+04 -8.88476220e+04 | 9.02323324e+04 9.24440231e+04 -8.88476220e+04 2 1.74497169e+04 4.88400408e+04 3.98700346e+04 | 1.74497169e+04 4.88400408e+04 3.98700346e+04 3 -5.63745729e+04 -2.27379395e+04 -3.14052084e+04 | -5.63745729e+04 -2.27379395e+04 -3.14052084e+04 4 1.83211289e+04 -6.86934009e+03 1.24926121e+04 | 1.83211289e+04 -6.86934009e+03 1.24926121e+04 5 -1.54017253e+03 -2.32900045e+04 1.11534770e+04 | -1.54017253e+03 -2.32900045e+04 1.11534770e+04 6 -6.53862816e+04 -9.72062889e+04 1.13308017e+05 | -6.53862816e+04 -9.72062889e+04 1.13308017e+05 7 -8.83646361e+03 -7.23396852e+03 5.78380081e+03 | -8.83646361e+03 -7.23396852e+03 5.78380081e+03 8 2.26682048e+03 1.31801227e+03 -4.31111010e+03 | 2.26682048e+03 1.31801227e+03 -4.31111010e+03 9 1.65410597e+04 1.80767548e+04 -2.41893176e+04 | 1.65410597e+04 1.80767548e+04 -2.41893176e+04 10 1.20206087e+03 2.41003163e+04 -2.58550217e+02 | 1.20206087e+03 2.41003163e+04 -2.58550217e+02 11 -1.74990497e+04 -2.39880424e+03 -1.15098162e+04 | -1.74990497e+04 -2.39880424e+03 -1.15098162e+04 12 4.18182643e+04 2.02239342e+04 1.45394580e+04 | 4.18182643e+04 2.02239342e+04 1.45394580e+04 13 -8.71078978e+03 -2.99743675e+04 -3.32618713e+04 | -8.71078978e+03 -2.99743675e+04 -3.32618713e+04 14 -2.40751273e+04 -1.05886094e+04 7.82441441e+02 | -2.40751273e+04 -1.05886094e+04 7.82441441e+02 15 -8.68885053e+03 -8.43202153e+03 -9.83686721e+03 | -8.68885053e+03 -8.43202153e+03 -9.83686721e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ga (Configuration in file "config-Ga.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -33.45324123402344 V(r_1+c,...,r_N+c) = -33.45324123402344 V(r_1,...,r_N) = -33.45324123402344 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.25850772e+00 -1.34578965e+00 -1.31843239e+00 | -1.25850772e+00 -1.34578965e+00 -1.31843239e+00 1 -1.36166912e+00 -1.09791808e+00 -4.21280766e-01 | -1.36166912e+00 -1.09791808e+00 -4.21280766e-01 2 1.48661475e+00 -1.47257746e+00 -1.29666959e+00 | 1.48661475e+00 -1.47257746e+00 -1.29666959e+00 3 1.55438475e+00 -2.06070599e+00 -3.83339740e-01 | 1.55438475e+00 -2.06070599e+00 -3.83339740e-01 4 -6.89240394e-01 2.60645345e+00 -9.16069949e-01 | -6.89240394e-01 2.60645345e+00 -9.16069949e-01 5 -2.67681184e+00 1.50699677e+00 -2.20056605e+00 | -2.67681184e+00 1.50699677e+00 -2.20056605e+00 6 1.18750720e+00 1.17673580e+00 -3.58147382e+00 | 1.18750720e+00 1.17673580e+00 -3.58147382e+00 7 -6.35363744e-01 -7.73137760e-01 1.31055109e+00 | -6.35363744e-01 -7.73137760e-01 1.31055109e+00 8 -1.07956046e+00 -1.38236650e+00 1.12587149e+00 | -1.07956046e+00 -1.38236650e+00 1.12587149e+00 9 -1.09728262e+00 -1.01944318e+00 2.65306103e+00 | -1.09728262e+00 -1.01944318e+00 2.65306103e+00 10 1.70608823e+00 -2.68066353e+00 1.71104498e-01 | 1.70608823e+00 -2.68066353e+00 1.71104498e-01 11 1.70407566e+00 -7.78025311e-01 2.07037127e+00 | 1.70407566e+00 -7.78025311e-01 2.07037127e+00 12 -3.30262959e+00 7.66062367e-01 1.11240308e+00 | -3.30262959e+00 7.66062367e-01 1.11240308e+00 13 -5.40110919e-01 1.56788058e+00 1.65414780e+00 | -5.40110919e-01 1.56788058e+00 1.65414780e+00 14 3.73129267e+00 3.19709259e+00 -1.52368478e+00 | 3.73129267e+00 3.19709259e+00 -1.52368478e+00 15 1.27121315e+00 1.78940590e+00 1.54400681e+00 | 1.27121315e+00 1.78940590e+00 1.54400681e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Gd (Configuration in file "config-Gd.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 20468.30486109451 V(r_1+c,...,r_N+c) = 20468.30486109451 V(r_1,...,r_N) = 20468.30486109451 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.01352700e+03 3.40011533e+03 1.29797846e+03 | 1.01352700e+03 3.40011533e+03 1.29797846e+03 1 -4.96408732e+03 4.34117713e+03 -3.70555883e+03 | -4.96408732e+03 4.34117713e+03 -3.70555883e+03 2 1.55371950e+03 1.72288037e+03 2.40144590e+03 | 1.55371950e+03 1.72288037e+03 2.40144590e+03 3 -1.10708410e+04 -9.68276888e+03 8.42566771e+03 | -1.10708410e+04 -9.68276888e+03 8.42566771e+03 4 4.43247673e+03 -5.50622199e+03 5.04972436e+03 | 4.43247673e+03 -5.50622199e+03 5.04972436e+03 5 1.95176961e+04 -1.79880915e+04 -1.29360346e+04 | 1.95176961e+04 -1.79880915e+04 -1.29360346e+04 6 -1.65170881e+04 1.49210705e+04 1.92048899e+04 | -1.65170881e+04 1.49210705e+04 1.92048899e+04 7 -3.90174088e+03 -2.94530333e+03 9.33534451e+03 | -3.90174088e+03 -2.94530333e+03 9.33534451e+03 8 2.04122755e+03 2.21959816e+03 9.98043020e+02 | 2.04122755e+03 2.21959816e+03 9.98043020e+02 9 -1.00872024e+03 -1.06997025e+03 -2.63367860e+03 | -1.00872024e+03 -1.06997025e+03 -2.63367860e+03 10 1.10159988e+04 1.15498268e+04 -7.44088351e+03 | 1.10159988e+04 1.15498268e+04 -7.44088351e+03 11 -2.96742149e+03 -2.13622147e+03 -3.42106924e+03 | -2.96742149e+03 -2.13622147e+03 -3.42106924e+03 12 2.49838687e+03 -9.52918308e+02 -1.29156413e+03 | 2.49838687e+03 -9.52918308e+02 -1.29156413e+03 13 2.38109336e+03 -3.18668847e+03 -3.40893070e+03 | 2.38109336e+03 -3.18668847e+03 -3.40893070e+03 14 3.94859251e+03 1.05228885e+04 1.57157367e+03 | 3.94859251e+03 1.05228885e+04 1.57157367e+03 15 -7.97281948e+03 -5.20937268e+03 -1.34469480e+04 | -7.97281948e+03 -5.20937268e+03 -1.34469480e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ge (Configuration in file "config-Ge.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -91.72306257503155 V(r_1+c,...,r_N+c) = -91.72306257503155 V(r_1,...,r_N) = -91.72306257503155 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.88232054e+00 3.45341090e+00 2.90864314e+00 | 3.88232054e+00 3.45341090e+00 2.90864314e+00 1 -9.04230458e+00 -7.88231411e+00 -8.70370857e+00 | -9.04230458e+00 -7.88231411e+00 -8.70370857e+00 2 4.94287339e+00 -2.48448939e+00 -1.81837630e+00 | 4.94287339e+00 -2.48448939e+00 -1.81837630e+00 3 -3.03792837e+01 2.37608830e+01 1.91824032e+01 | -3.03792837e+01 2.37608830e+01 1.91824032e+01 4 -5.16665269e+00 1.51925967e+00 -6.09341472e+00 | -5.16665269e+00 1.51925967e+00 -6.09341472e+00 5 -2.71574509e+00 7.21297766e+00 -1.49830785e+00 | -2.71574509e+00 7.21297766e+00 -1.49830785e+00 6 3.59246193e+00 3.75237420e+00 -6.99988863e+00 | 3.59246193e+00 3.75237420e+00 -6.99988863e+00 7 4.19879451e+00 5.33739789e+00 -2.33296290e+00 | 4.19879451e+00 5.33739789e+00 -2.33296290e+00 8 -2.81671952e+00 -2.28352716e+00 5.79924916e+00 | -2.81671952e+00 -2.28352716e+00 5.79924916e+00 9 -4.23513812e+00 -4.27500610e+00 5.51201535e+00 | -4.23513812e+00 -4.27500610e+00 5.51201535e+00 10 3.88098494e+00 -9.57340172e+00 2.19209761e+00 | 3.88098494e+00 -9.57340172e+00 2.19209761e+00 11 6.06999992e+00 -1.18842717e+00 6.03916508e+00 | 6.06999992e+00 -1.18842717e+00 6.03916508e+00 12 -7.26059767e+00 4.54921833e+00 1.92989714e+00 | -7.26059767e+00 4.54921833e+00 1.92989714e+00 13 -2.63661519e+00 4.96561643e+00 5.69556154e+00 | -2.63661519e+00 4.96561643e+00 5.69556154e+00 14 3.43091086e+01 -2.97717747e+01 -2.42988330e+01 | 3.43091086e+01 -2.97717747e+01 -2.42988330e+01 15 3.37651269e+00 2.90780220e+00 2.48645975e+00 | 3.37651269e+00 2.90780220e+00 2.48645975e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.10000000e+01 2.10000000e+01 2.10000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -5.845212202166508 V(r_1+c,...,r_N+c) = -5.845212202166508 V(r_1,...,r_N) = -5.845212202166508 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.79653159e-01 -6.17817421e-01 -1.87099095e-01 | -1.79653159e-01 -6.17817421e-01 -1.87099095e-01 1 -3.33311538e-01 -2.53030548e+00 1.56114978e+00 | -3.33311538e-01 -2.53030548e+00 1.56114978e+00 2 -5.62149524e-01 -1.31951967e+00 -1.39586306e+00 | -5.62149524e-01 -1.31951967e+00 -1.39586306e+00 3 2.30045798e+00 1.63191155e+00 -6.85559392e-01 | 2.30045798e+00 1.63191155e+00 -6.85559392e-01 4 -7.04563857e-01 6.39813883e-01 -1.25269320e+00 | -7.04563857e-01 6.39813883e-01 -1.25269320e+00 5 9.84218178e-01 3.64374075e+00 -3.07319467e-01 | 9.84218178e-01 3.64374075e+00 -3.07319467e-01 6 1.37657362e+00 1.37049278e+00 -2.93516599e+00 | 1.37657362e+00 1.37049278e+00 -2.93516599e+00 7 4.17639115e-01 4.67265734e-01 -6.58101889e-01 | 4.17639115e-01 4.67265734e-01 -6.58101889e-01 8 -1.28997444e+00 -1.80241264e+00 -1.86942565e+00 | -1.28997444e+00 -1.80241264e+00 -1.86942565e+00 9 8.60342533e-01 1.30125471e+00 2.37422351e+00 | 8.60342533e-01 1.30125471e+00 2.37422351e+00 10 -7.27572147e-01 -1.76200085e+00 1.70860694e+00 | -7.27572147e-01 -1.76200085e+00 1.70860694e+00 11 5.09409249e-01 -1.54930221e-01 6.66669571e-01 | 5.09409249e-01 -1.54930221e-01 6.66669571e-01 12 -3.70518330e+00 -1.41382332e+00 8.64454190e-01 | -3.70518330e+00 -1.41382332e+00 8.64454190e-01 13 -8.87364462e-01 6.49076866e-01 2.05508961e+00 | -8.87364462e-01 6.49076866e-01 2.05508961e+00 14 -6.32780738e-01 -2.06202508e+00 -2.13576060e+00 | -6.32780738e-01 -2.06202508e+00 -2.13576060e+00 15 2.57391249e+00 1.95927841e+00 2.19679474e+00 | 2.57391249e+00 1.95927841e+00 2.19679474e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.05000000e+01 1.05000000e+01 1.05000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 3.6637558136183 V(r_1+c,...,r_N+c) = 3.6637558136183 V(r_1,...,r_N) = 3.6637558136183053 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.37977717e+00 -3.94699988e-01 1.71978207e+00 | 2.37977717e+00 -3.94699988e-01 1.71978207e+00 1 -1.53190979e-02 2.94752346e-02 9.53198980e-03 | -1.53190979e-02 2.94752346e-02 9.53198980e-03 2 6.36660737e-01 1.11189785e+01 1.28986410e+00 | 6.36660737e-01 1.11189785e+01 1.28986410e+00 3 -5.79950470e+01 1.54493776e+01 5.31469617e+01 | -5.79950470e+01 1.54493776e+01 5.31469617e+01 4 9.34376538e-03 -2.68806257e-02 -2.19098879e-02 | 9.34376538e-03 -2.68806257e-02 -2.19098879e-02 5 8.41241919e-02 -1.78757665e-01 1.34457647e-01 | 8.41241919e-02 -1.78757665e-01 1.34457647e-01 6 2.59283991e-03 3.65565090e-03 -5.41804616e-03 | 2.59283991e-03 3.65565090e-03 -5.41804616e-03 7 2.82184238e-03 1.01326398e-02 -6.29765995e-03 | 2.82184238e-03 1.01326398e-02 -6.29765995e-03 8 -2.38630968e+00 3.87806840e-01 -1.72007401e+00 | -2.38630968e+00 3.87806840e-01 -1.72007401e+00 9 2.05945133e+00 -1.91442947e+00 -4.46000208e+00 | 2.05945133e+00 -1.91442947e+00 -4.46000208e+00 10 8.81431975e+00 3.23276241e+01 -1.00530061e+01 | 8.81431975e+00 3.23276241e+01 -1.00530061e+01 11 2.09404028e+00 -4.25343046e+00 -2.08508693e+00 | 2.09404028e+00 -4.25343046e+00 -2.08508693e+00 12 -4.39029465e-03 -1.42299534e-03 1.60661587e-03 | -4.39029465e-03 -1.42299534e-03 1.60661587e-03 13 -4.17210472e-03 3.27771288e-03 4.33281064e-03 | -4.17210472e-03 3.27771288e-03 4.33281064e-03 14 4.75271763e+01 -5.11492706e+01 -3.55682389e+01 | 4.75271763e+01 -5.11492706e+01 -3.55682389e+01 15 -3.20506996e+00 -1.41143655e+00 -2.38650327e+00 | -3.20506996e+00 -1.41143655e+00 -2.38650327e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hf (Configuration in file "config-Hf.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 9255.403248835566 V(r_1+c,...,r_N+c) = 9255.403248835566 V(r_1,...,r_N) = 9255.403248835566 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.76755333e+02 1.36408565e+02 1.86491387e+02 | 1.76755333e+02 1.36408565e+02 1.86491387e+02 1 4.43590366e+03 1.17480244e+03 1.80949719e+03 | 4.43590366e+03 1.17480244e+03 1.80949719e+03 2 9.07507991e+03 1.14277860e+04 8.23835047e+03 | 9.07507991e+03 1.14277860e+04 8.23835047e+03 3 -1.12262295e+04 -9.45624335e+03 -6.27985957e+03 | -1.12262295e+04 -9.45624335e+03 -6.27985957e+03 4 1.78048633e+03 2.31605887e+02 6.78540793e+02 | 1.78048633e+03 2.31605887e+02 6.78540793e+02 5 -1.53183539e+03 -2.19239573e+03 9.66984901e+02 | -1.53183539e+03 -2.19239573e+03 9.66984901e+02 6 -1.79707160e+03 -6.01305001e+02 1.79079757e+03 | -1.79707160e+03 -6.01305001e+02 1.79079757e+03 7 -4.66508172e+02 -6.82016313e+02 5.00681936e+02 | -4.66508172e+02 -6.82016313e+02 5.00681936e+02 8 4.83445321e+02 2.56459001e+02 -7.33859296e+01 | 4.83445321e+02 2.56459001e+02 -7.33859296e+01 9 4.50255531e+03 -6.10005015e+03 -5.80626184e+03 | 4.50255531e+03 -6.10005015e+03 -5.80626184e+03 10 -3.44756360e+03 8.92549855e+03 4.18201926e+03 | -3.44756360e+03 8.92549855e+03 4.18201926e+03 11 -1.79453706e+03 -4.75721148e+02 -1.34840527e+03 | -1.79453706e+03 -4.75721148e+02 -1.34840527e+03 12 5.31308466e+03 4.62857014e+03 2.11628185e+03 | 5.31308466e+03 4.62857014e+03 2.11628185e+03 13 -3.51618589e+03 -3.86942688e+03 -3.98585688e+03 | -3.51618589e+03 -3.86942688e+03 -3.98585688e+03 14 -1.90720906e+03 -3.34287212e+03 -2.68973742e+03 | -1.90720906e+03 -3.34287212e+03 -2.68973742e+03 15 -8.01702383e+01 -6.10998852e+01 -2.86138445e+02 | -8.01702383e+01 -6.10998852e+01 -2.86138445e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hg (Configuration in file "config-Hg.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -1.4461484007213226 V(r_1+c,...,r_N+c) = -1.4461484007213226 V(r_1,...,r_N) = -1.4461484007213226 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.10269911e-01 2.73155354e-01 1.26861746e-01 | 2.10269911e-01 2.73155354e-01 1.26861746e-01 1 -8.00965815e-01 1.94954278e-02 -6.88470535e-01 | -8.00965815e-01 1.94954278e-02 -6.88470535e-01 2 1.96629836e-01 2.36082860e-01 2.54389467e-01 | 1.96629836e-01 2.36082860e-01 2.54389467e-01 3 -7.65650054e-01 -8.59940365e-01 4.74078380e-01 | -7.65650054e-01 -8.59940365e-01 4.74078380e-01 4 3.38921672e-01 -3.17074320e-01 3.33222276e-01 | 3.38921672e-01 -3.17074320e-01 3.33222276e-01 5 4.50891642e-01 -2.84311479e-01 -2.37735256e-01 | 4.50891642e-01 -2.84311479e-01 -2.37735256e-01 6 -2.93261269e-01 3.30369497e-01 2.25420605e-01 | -2.93261269e-01 3.30369497e-01 2.25420605e-01 7 -4.39791126e-01 -5.48576104e-01 7.60216667e-01 | -4.39791126e-01 -5.48576104e-01 7.60216667e-01 8 -8.88377473e-02 -8.85976735e-02 7.59618474e-02 | -8.88377473e-02 -8.85976735e-02 7.59618474e-02 9 8.83430220e-02 -1.20983525e-01 3.22255115e-02 | 8.83430220e-02 -1.20983525e-01 3.22255115e-02 10 6.53785785e-01 6.69971763e-01 -4.37083492e-01 | 6.53785785e-01 6.69971763e-01 -4.37083492e-01 11 -3.85570939e-01 2.60534113e-01 -3.79915977e-01 | -3.85570939e-01 2.60534113e-01 -3.79915977e-01 12 -1.30378341e-02 -6.10444431e-02 -8.05981208e-02 | -1.30378341e-02 -6.10444431e-02 -8.05981208e-02 13 4.59723765e-01 -3.32975654e-01 -4.14180309e-01 | 4.59723765e-01 -3.32975654e-01 -4.14180309e-01 14 5.13981663e-01 9.23810913e-01 3.48339454e-01 | 5.13981663e-01 9.23810913e-01 3.48339454e-01 15 -1.25432509e-01 -9.99163634e-02 -3.92732263e-01 | -1.25432509e-01 -9.99163634e-02 -3.92732263e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ho (Configuration in file "config-Ho.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 3144.906237558341 V(r_1+c,...,r_N+c) = 3144.906237558341 V(r_1,...,r_N) = 3144.906237558341 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.54044792e+02 2.97762327e+02 7.23022286e+02 | 7.54044792e+02 2.97762327e+02 7.23022286e+02 1 -2.32360398e+03 -1.28240979e+03 1.31686431e+03 | -2.32360398e+03 -1.28240979e+03 1.31686431e+03 2 -5.06760806e+02 3.39768522e+02 3.16319846e+02 | -5.06760806e+02 3.39768522e+02 3.16319846e+02 3 -2.97057751e+02 -5.93342298e+01 2.53243516e+02 | -2.97057751e+02 -5.93342298e+01 2.53243516e+02 4 4.98238449e+02 -6.83583488e+01 3.37786110e+02 | 4.98238449e+02 -6.83583488e+01 3.37786110e+02 5 -1.07818346e+03 -2.07002346e+03 7.35638412e+02 | -1.07818346e+03 -2.07002346e+03 7.35638412e+02 6 -4.54554246e+02 1.06799609e+02 3.34218171e+02 | -4.54554246e+02 1.06799609e+02 3.34218171e+02 7 -6.22433560e+02 -6.38487517e+02 6.06239564e+02 | -6.22433560e+02 -6.38487517e+02 6.06239564e+02 8 1.93448888e+03 1.83754661e+03 -1.23537645e+03 | 1.93448888e+03 1.83754661e+03 -1.23537645e+03 9 1.34481046e+02 5.76087756e+01 -7.32135922e+02 | 1.34481046e+02 5.76087756e+01 -7.32135922e+02 10 9.24115656e+02 1.83310105e+03 9.62975187e+02 | 9.24115656e+02 1.83310105e+03 9.62975187e+02 11 -1.53826263e+03 -1.04367222e+03 -1.56401082e+03 | -1.53826263e+03 -1.04367222e+03 -1.56401082e+03 12 2.45284736e+03 4.93801286e+02 -1.04395631e+03 | 2.45284736e+03 4.93801286e+02 -1.04395631e+03 13 2.28296186e+01 -2.67428286e+02 -1.47634075e+02 | 2.28296186e+01 -2.67428286e+02 -1.47634075e+02 14 5.07523286e+02 7.54844486e+02 -4.43518607e+02 | 5.07523286e+02 7.54844486e+02 -4.43518607e+02 15 -4.07712674e+02 -2.91518816e+02 -4.19675226e+02 | -4.07712674e+02 -2.91518816e+02 -4.19675226e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hs (Configuration in file "config-Hs.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -29.891161194567562 V(r_1+c,...,r_N+c) = -29.891161194567562 V(r_1,...,r_N) = -29.891161194567562 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.50213025e+01 2.50041028e+01 4.61576842e+01 | 4.50213025e+01 2.50041028e+01 4.61576842e+01 1 5.09299684e+01 -1.18362348e+02 -1.50494792e+02 | 5.09299684e+01 -1.18362348e+02 -1.50494792e+02 2 -8.17403416e+01 8.42355098e+01 9.70592465e+01 | -8.17403416e+01 8.42355098e+01 9.70592465e+01 3 -4.67168184e+01 -4.41351933e+01 2.29861549e+01 | -4.67168184e+01 -4.41351933e+01 2.29861549e+01 4 1.34194283e+02 1.81537438e+02 1.61386997e+02 | 1.34194283e+02 1.81537438e+02 1.61386997e+02 5 -1.39293073e+02 -1.77692548e+02 -1.68893176e+02 | -1.39293073e+02 -1.77692548e+02 -1.68893176e+02 6 2.99999042e+01 3.17959045e+01 3.08216611e+01 | 2.99999042e+01 3.17959045e+01 3.08216611e+01 7 -2.39299178e+01 -3.31756744e+01 -2.69525449e+01 | -2.39299178e+01 -3.31756744e+01 -2.69525449e+01 8 -7.58165542e+00 2.43122182e+00 4.71599248e+00 | -7.58165542e+00 2.43122182e+00 4.71599248e+00 9 5.17190196e+01 9.53471386e+01 -1.02408756e+02 | 5.17190196e+01 9.53471386e+01 -1.02408756e+02 10 3.85006929e+01 4.46892372e+01 -3.14033264e+01 | 3.85006929e+01 4.46892372e+01 -3.14033264e+01 11 -2.20668106e-01 -1.28786262e+01 -2.45657959e+00 | -2.20668106e-01 -1.28786262e+01 -2.45657959e+00 12 2.02137057e+01 -1.97473645e+01 3.42847958e+01 | 2.02137057e+01 -1.97473645e+01 3.42847958e+01 13 2.48467331e+02 -2.02955898e+02 -1.09593571e+02 | 2.48467331e+02 -2.02955898e+02 -1.09593571e+02 14 -2.33021415e+02 1.78294220e+02 2.35375957e+02 | -2.33021415e+02 1.78294220e+02 2.35375957e+02 15 -8.65423187e+01 -3.43871209e+01 -4.05857428e+01 | -8.65423187e+01 -3.43871209e+01 -4.05857428e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = I (Configuration in file "config-I.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -32.109148050382714 V(r_1+c,...,r_N+c) = -32.109148050382714 V(r_1,...,r_N) = -32.109148050382714 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.75263798e-02 3.65764687e-01 -2.81693535e-01 | 1.75263798e-02 3.65764687e-01 -2.81693535e-01 1 -7.99022864e+00 3.69149740e+01 1.65829659e+01 | -7.99022864e+00 3.69149740e+01 1.65829659e+01 2 4.26863051e+01 3.65284664e+01 2.19941824e+01 | 4.26863051e+01 3.65284664e+01 2.19941824e+01 3 -4.02539004e+01 -4.06713020e+01 -2.65623378e+01 | -4.02539004e+01 -4.06713020e+01 -2.65623378e+01 4 1.70607517e+01 4.85988926e+00 1.84370159e+01 | 1.70607517e+01 4.85988926e+00 1.84370159e+01 5 -6.47364837e+00 -5.16356430e+01 1.48951243e+01 | -6.47364837e+00 -5.16356430e+01 1.48951243e+01 6 -1.15413562e+01 -9.43967485e+00 1.23556165e+01 | -1.15413562e+01 -9.43967485e+00 1.23556165e+01 7 1.62172013e+00 1.65819632e+00 7.12960136e+00 | 1.62172013e+00 1.65819632e+00 7.12960136e+00 8 3.94340283e+00 1.82441075e+01 -4.16247999e+00 | 3.94340283e+00 1.82441075e+01 -4.16247999e+00 9 1.81498438e+01 -1.25512874e+01 -2.14884955e+01 | 1.81498438e+01 -1.25512874e+01 -2.14884955e+01 10 2.02227105e+00 2.83439894e+01 3.40877163e+01 | 2.02227105e+00 2.83439894e+01 3.40877163e+01 11 -1.57285501e+01 -1.27732096e+01 -1.44843151e+01 | -1.57285501e+01 -1.27732096e+01 -1.44843151e+01 12 3.05837867e+01 -1.30485472e+01 -3.12539596e+01 | 3.05837867e+01 -1.30485472e+01 -3.12539596e+01 13 3.12751911e+01 -3.03896037e+01 -3.59328705e+01 | 3.12751911e+01 -3.03896037e+01 -3.59328705e+01 14 -4.69891333e+01 5.55050842e+01 2.87420767e+01 | -4.69891333e+01 5.55050842e+01 2.87420767e+01 15 -1.83839818e+01 -1.19112039e+01 -2.00581475e+01 | -1.83839818e+01 -1.19112039e+01 -2.00581475e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = In (Configuration in file "config-In.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 84.75314665361411 V(r_1+c,...,r_N+c) = 84.75314665361411 V(r_1,...,r_N) = 84.75314665361411 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.33139031e+01 3.00126495e+01 2.60861428e+01 | 2.33139031e+01 3.00126495e+01 2.60861428e+01 1 -7.67041517e+01 2.14157374e+01 -3.41558455e+01 | -7.67041517e+01 2.14157374e+01 -3.41558455e+01 2 4.99716545e+00 3.93423863e+00 3.45595334e+00 | 4.99716545e+00 3.93423863e+00 3.45595334e+00 3 -4.62659997e+01 -5.88119900e+01 5.99783319e+01 | -4.62659997e+01 -5.88119900e+01 5.99783319e+01 4 1.03139376e+02 6.81336632e+01 9.80180807e+01 | 1.03139376e+02 6.81336632e+01 9.80180807e+01 5 -6.75315645e+01 -1.08080603e+02 -6.73607980e+01 | -6.75315645e+01 -1.08080603e+02 -6.73607980e+01 6 1.95694803e-02 6.45346224e+00 1.43124793e+01 | 1.95694803e-02 6.45346224e+00 1.43124793e+01 7 -1.15389491e+01 -1.03519987e+01 -5.45609030e+00 | -1.15389491e+01 -1.03519987e+01 -5.45609030e+00 8 1.58256984e-01 6.78349386e-01 1.28352387e-01 | 1.58256984e-01 6.78349386e-01 1.28352387e-01 9 2.18094591e+02 2.37938031e+02 -2.01994438e+02 | 2.18094591e+02 2.37938031e+02 -2.01994438e+02 10 6.82590006e+01 1.02648961e+02 -6.03598750e+00 | 6.82590006e+01 1.02648961e+02 -6.03598750e+00 11 -3.99876721e+01 -3.30659850e+01 -5.74925108e+01 | -3.99876721e+01 -3.30659850e+01 -5.74925108e+01 12 2.09881084e+01 -1.32214371e+01 -3.10202135e+01 | 2.09881084e+01 -1.32214371e+01 -3.10202135e+01 13 1.74735012e+00 -1.86324482e+00 -3.19233688e-01 | 1.74735012e+00 -1.86324482e+00 -3.19233688e-01 14 -1.99805787e+02 -2.46968393e+02 2.01875528e+02 | -1.99805787e+02 -2.46968393e+02 2.01875528e+02 15 1.11680215e+00 1.14855859e+00 -1.97516458e-02 | 1.11680215e+00 1.14855859e+00 -1.97516458e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ir (Configuration in file "config-Ir.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 46.25817222696494 V(r_1+c,...,r_N+c) = 46.25817222696494 V(r_1,...,r_N) = 46.25817222696549 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.06130937e+00 6.52535476e+00 -6.38565738e+00 | -6.06130937e+00 6.52535476e+00 -6.38565738e+00 1 1.87397547e+01 8.58384312e+01 1.76905091e+02 | 1.87397547e+01 8.58384312e+01 1.76905091e+02 2 1.72269676e+02 1.40693128e+02 1.41316381e+02 | 1.72269676e+02 1.40693128e+02 1.41316381e+02 3 -2.06734349e+02 -1.27058088e+02 -1.42595953e+02 | -2.06734349e+02 -1.27058088e+02 -1.42595953e+02 4 1.67138568e+01 -2.51278715e+01 2.26563849e+01 | 1.67138568e+01 -2.51278715e+01 2.26563849e+01 5 5.08750421e+01 -7.69441269e+01 8.41604978e+01 | 5.08750421e+01 -7.69441269e+01 8.41604978e+01 6 2.20793558e+01 -1.51936041e+01 3.04219833e+01 | 2.20793558e+01 -1.51936041e+01 3.04219833e+01 7 2.18557878e+00 3.23351801e+00 -5.20187048e+00 | 2.18557878e+00 3.23351801e+00 -5.20187048e+00 8 2.52721785e+01 3.43160987e+01 -9.85391200e+00 | 2.52721785e+01 3.43160987e+01 -9.85391200e+00 9 -1.53345548e+02 2.41679435e+02 -3.19637345e+02 | -1.53345548e+02 2.41679435e+02 -3.19637345e+02 10 7.89476443e+01 1.85656499e+02 6.00922895e+01 | 7.89476443e+01 1.85656499e+02 6.00922895e+01 11 -1.74692957e+02 -8.11876663e+01 -1.62359202e+02 | -1.74692957e+02 -8.11876663e+01 -1.62359202e+02 12 3.15539256e+02 -2.17867950e+02 2.02039557e+02 | 3.15539256e+02 -2.17867950e+02 2.02039557e+02 13 3.18398512e+01 -7.32057010e+01 -5.11308539e+01 | 3.18398512e+01 -7.32057010e+01 -5.11308539e+01 14 -2.00322012e+02 -8.68556475e+01 -2.03464164e+01 | -2.00322012e+02 -8.68556475e+01 -2.03464164e+01 15 6.69397990e+00 5.49819019e+00 -8.09750762e-02 | 6.69397990e+00 5.49819019e+00 -8.09750762e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = K (Configuration in file "config-K.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 3796.492010881247 V(r_1+c,...,r_N+c) = 3796.492010881247 V(r_1,...,r_N) = 3796.492010881247 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.03694825e+03 7.02310434e+02 9.90080854e+02 | 1.03694825e+03 7.02310434e+02 9.90080854e+02 1 6.36604436e+02 -1.76107976e+03 -8.44308859e+02 | 6.36604436e+02 -1.76107976e+03 -8.44308859e+02 2 -5.38987913e+02 1.07158720e+03 1.25774923e+03 | -5.38987913e+02 1.07158720e+03 1.25774923e+03 3 -9.15497632e+02 -2.58377675e+02 1.85736373e+02 | -9.15497632e+02 -2.58377675e+02 1.85736373e+02 4 5.89132754e+02 -4.88431071e+01 2.23846966e+02 | 5.89132754e+02 -4.88431071e+01 2.23846966e+02 5 9.12347662e+02 -1.82072554e+03 2.97146600e+02 | 9.12347662e+02 -1.82072554e+03 2.97146600e+02 6 -9.56204401e+02 1.65371432e+02 1.38284043e+03 | -9.56204401e+02 1.65371432e+02 1.38284043e+03 7 -4.81921840e+02 -3.93897063e+02 3.14338726e+02 | -4.81921840e+02 -3.93897063e+02 3.14338726e+02 8 5.72900762e+02 5.50738915e+02 -4.69693845e+02 | 5.72900762e+02 5.50738915e+02 -4.69693845e+02 9 5.08223768e+02 3.64071395e+02 -1.10921098e+03 | 5.08223768e+02 3.64071395e+02 -1.10921098e+03 10 -8.29623892e+02 1.52141844e+03 -9.09622253e+02 | -8.29623892e+02 1.52141844e+03 -9.09622253e+02 11 -4.37668726e+02 9.51783457e+01 -2.21880192e+02 | -4.37668726e+02 9.51783457e+01 -2.21880192e+02 12 2.61436403e+03 1.90567464e+03 1.94390740e+03 | 2.61436403e+03 1.90567464e+03 1.94390740e+03 13 -1.66961092e+03 -2.34775960e+03 -2.30216859e+03 | -1.66961092e+03 -2.34775960e+03 -2.30216859e+03 14 -8.64881804e+02 4.45298206e+02 -5.77242398e+02 | -8.64881804e+02 4.45298206e+02 -5.77242398e+02 15 -1.76124535e+02 -1.90966263e+02 -1.61519465e+02 | -1.76124535e+02 -1.90966263e+02 -1.61519465e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Kr (Configuration in file "config-Kr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5543790740487834 V(r_1+c,...,r_N+c) = -0.5543790740487834 V(r_1,...,r_N) = -0.5543790740487834 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.47060192e-02 -2.27101492e-02 -2.25932563e-02 | -2.47060192e-02 -2.27101492e-02 -2.25932563e-02 1 -1.40351039e-02 -1.79347739e-02 -8.09028111e-03 | -1.40351039e-02 -1.79347739e-02 -8.09028111e-03 2 1.61993336e-02 -3.09270444e-02 -4.07423504e-02 | 1.61993336e-02 -3.09270444e-02 -4.07423504e-02 3 5.93016278e-02 -1.84384961e-02 -1.49473435e-02 | 5.93016278e-02 -1.84384961e-02 -1.49473435e-02 4 -3.43581504e-02 6.28124802e-03 -4.05236760e-02 | -3.43581504e-02 6.28124802e-03 -4.05236760e-02 5 5.58357938e-02 -3.99181521e-02 -5.92244084e-02 | 5.58357938e-02 -3.99181521e-02 -5.92244084e-02 6 -7.84031421e-02 8.18608725e-02 2.05012638e-02 | -7.84031421e-02 8.18608725e-02 2.05012638e-02 7 3.06994520e-02 3.55304383e-02 -1.93003519e-02 | 3.06994520e-02 3.55304383e-02 -1.93003519e-02 8 -4.02942137e-02 -3.34197907e-02 2.04370515e-02 | -4.02942137e-02 -3.34197907e-02 2.04370515e-02 9 -1.82748645e-02 -1.25568802e-02 5.99745221e-02 | -1.82748645e-02 -1.25568802e-02 5.99745221e-02 10 1.89999258e-02 -4.76965751e-02 1.37413299e-02 | 1.89999258e-02 -4.76965751e-02 1.37413299e-02 11 3.32752328e-02 -1.56190420e-02 3.71323260e-02 | 3.32752328e-02 -1.56190420e-02 3.71323260e-02 12 -2.57596656e-02 3.53616779e-02 -1.90007289e-02 | -2.57596656e-02 3.53616779e-02 -1.90007289e-02 13 -1.36223142e-02 3.67085617e-02 3.43912027e-02 | -1.36223142e-02 3.67085617e-02 3.43912027e-02 14 1.37735476e-02 1.79737839e-02 1.77285257e-02 | 1.37735476e-02 1.79737839e-02 1.77285257e-02 15 2.13685601e-02 2.55043211e-02 2.05161748e-02 | 2.13685601e-02 2.55043211e-02 2.05161748e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = La (Configuration in file "config-La.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 30532.164994079772 V(r_1+c,...,r_N+c) = 30532.164994079772 V(r_1,...,r_N) = 30532.16499407991 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.73609566e+03 7.78007289e+03 5.12550279e+03 | 7.73609566e+03 7.78007289e+03 5.12550279e+03 1 -8.01037176e+03 -2.38449647e+03 -9.56523500e+03 | -8.01037176e+03 -2.38449647e+03 -9.56523500e+03 2 -3.42587503e+03 3.80165996e+03 3.70056950e+03 | -3.42587503e+03 3.80165996e+03 3.70056950e+03 3 -2.51242795e+03 -1.08164491e+03 -3.02277940e+02 | -2.51242795e+03 -1.08164491e+03 -3.02277940e+02 4 7.32994103e+03 -5.59383140e+03 7.82103296e+03 | 7.32994103e+03 -5.59383140e+03 7.82103296e+03 5 -1.03729071e+04 -1.77592970e+04 1.44144778e+04 | -1.03729071e+04 -1.77592970e+04 1.44144778e+04 6 -8.34683964e+02 6.53327738e+02 3.36215506e+03 | -8.34683964e+02 6.53327738e+02 3.36215506e+03 7 -3.19727768e+03 -3.11007985e+03 8.71397156e+02 | -3.19727768e+03 -3.11007985e+03 8.71397156e+02 8 1.28342618e+04 1.25379024e+04 6.76469840e+03 | 1.28342618e+04 1.25379024e+04 6.76469840e+03 9 8.97690728e+03 -2.42581147e+04 -2.51915574e+04 | 8.97690728e+03 -2.42581147e+04 -2.51915574e+04 10 -1.71615899e+04 2.03738405e+04 1.65523752e+04 | -1.71615899e+04 2.03738405e+04 1.65523752e+04 11 -4.75214708e+03 -2.31934457e+03 -4.56677417e+03 | -4.75214708e+03 -2.31934457e+03 -4.56677417e+03 12 1.80057756e+04 1.67763715e+04 -1.12118661e+04 | 1.80057756e+04 1.67763715e+04 -1.12118661e+04 13 -2.08915419e+03 -5.64612243e+03 -6.60118346e+03 | -2.08915419e+03 -5.64612243e+03 -6.60118346e+03 14 3.82687176e+03 7.67241769e+03 7.38329113e+03 | 3.82687176e+03 7.67241769e+03 7.38329113e+03 15 -6.35341835e+03 -7.44266147e+03 -8.55660593e+03 | -6.35341835e+03 -7.44266147e+03 -8.55660593e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Li (Configuration in file "config-Li.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -28.457166357334614 V(r_1+c,...,r_N+c) = -28.457166357334614 V(r_1,...,r_N) = -28.457166357334614 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.90410492e+00 3.18994349e+00 2.11936916e+00 | 2.90410492e+00 3.18994349e+00 2.11936916e+00 1 1.12367206e+01 -2.28020001e+01 -1.06059853e+01 | 1.12367206e+01 -2.28020001e+01 -1.06059853e+01 2 2.16013538e+01 4.92824763e+01 3.36082856e+01 | 2.16013538e+01 4.92824763e+01 3.36082856e+01 3 -3.52114369e+01 -3.26947892e+01 -3.24276810e+01 | -3.52114369e+01 -3.26947892e+01 -3.24276810e+01 4 -6.66234756e-01 2.89067283e+00 -4.88410880e-01 | -6.66234756e-01 2.89067283e+00 -4.88410880e-01 5 -3.35216625e+00 1.52927422e+00 -2.36008189e+00 | -3.35216625e+00 1.52927422e+00 -2.36008189e+00 6 4.84799106e+00 -6.32399959e+00 3.15575510e+00 | 4.84799106e+00 -6.32399959e+00 3.15575510e+00 7 2.23170132e+00 2.15947503e+00 -6.26349355e-01 | 2.23170132e+00 2.15947503e+00 -6.26349355e-01 8 3.83427129e+01 -2.92505170e+00 -2.78084573e+00 | 3.83427129e+01 -2.92505170e+00 -2.78084573e+00 9 4.25689213e+00 5.91878409e+00 -6.09671896e+00 | 4.25689213e+00 5.91878409e+00 -6.09671896e+00 10 -4.12610341e+01 9.10248278e-01 2.33787840e-01 | -4.12610341e+01 9.10248278e-01 2.33787840e-01 11 2.47435597e+00 -1.07384580e+00 1.83546803e+00 | 2.47435597e+00 -1.07384580e+00 1.83546803e+00 12 -1.18824678e+00 1.35345501e+00 1.83007345e+00 | -1.18824678e+00 1.35345501e+00 1.83007345e+00 13 -1.01634265e+00 1.57556200e+00 1.23043139e+00 | -1.01634265e+00 1.57556200e+00 1.23043139e+00 14 -6.98799313e+00 -4.74557370e+00 1.00075526e+01 | -6.98799313e+00 -4.74557370e+00 1.00075526e+01 15 1.78762180e+00 1.75536886e+00 1.36534992e+00 | 1.78762180e+00 1.75536886e+00 1.36534992e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lr (Configuration in file "config-Lr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 901.4689153347522 V(r_1+c,...,r_N+c) = 901.4689153347522 V(r_1,...,r_N) = 901.4689153347522 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.76237093e+01 9.98830053e+01 9.40478437e+01 | 8.76237093e+01 9.98830053e+01 9.40478437e+01 1 -1.85014390e+02 2.42976308e+02 -6.26781481e+02 | -1.85014390e+02 2.42976308e+02 -6.26781481e+02 2 -1.68097506e+02 2.24844738e+02 2.63136665e+02 | -1.68097506e+02 2.24844738e+02 2.63136665e+02 3 -4.60934926e+02 2.71958254e+02 3.20140246e+02 | -4.60934926e+02 2.71958254e+02 3.20140246e+02 4 5.13534624e+02 -4.00431692e+02 5.19458759e+02 | 5.13534624e+02 -4.00431692e+02 5.19458759e+02 5 -1.54733695e+02 -3.76707816e+02 8.18637557e+01 | -1.54733695e+02 -3.76707816e+02 8.18637557e+01 6 -1.09329217e+02 7.66039900e+01 1.83421855e+02 | -1.09329217e+02 7.66039900e+01 1.83421855e+02 7 -1.39738311e+02 -1.95381250e+02 4.40508345e+01 | -1.39738311e+02 -1.95381250e+02 4.40508345e+01 8 1.12300675e+03 5.79524925e+02 7.11775948e+02 | 1.12300675e+03 5.79524925e+02 7.11775948e+02 9 -1.04500453e+03 -5.93266488e+02 -8.18940822e+02 | -1.04500453e+03 -5.93266488e+02 -8.18940822e+02 10 -6.08315503e+01 1.26867741e+02 5.84168875e+00 | -6.08315503e+01 1.26867741e+02 5.84168875e+00 11 -1.28627031e+02 1.06895348e+02 -1.58364299e+02 | -1.28627031e+02 1.06895348e+02 -1.58364299e+02 12 6.59605268e+02 7.29743895e+02 2.52763394e+02 | 6.59605268e+02 7.29743895e+02 2.52763394e+02 13 -4.57784312e+02 -5.72241358e+02 -5.21901249e+02 | -4.57784312e+02 -5.72241358e+02 -5.21901249e+02 14 5.40134860e+02 -2.77760523e+02 -3.19703655e+02 | 5.40134860e+02 -2.77760523e+02 -3.19703655e+02 15 -1.38097440e+01 -4.35090772e+01 -3.08094843e+01 | -1.38097440e+01 -4.35090772e+01 -3.08094843e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lu (Configuration in file "config-Lu.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 4456.158223561707 V(r_1+c,...,r_N+c) = 4456.158223561707 V(r_1,...,r_N) = 4456.158223561707 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.80746763e+01 1.23404378e+03 2.22305732e+02 | 5.80746763e+01 1.23404378e+03 2.22305732e+02 1 2.61062955e+02 -2.69872222e+03 2.78782852e+03 | 2.61062955e+02 -2.69872222e+03 2.78782852e+03 2 1.48736788e+02 7.37938163e+02 8.92183595e+02 | 1.48736788e+02 7.37938163e+02 8.92183595e+02 3 -1.06912077e+03 1.62722527e+02 -5.71578772e+02 | -1.06912077e+03 1.62722527e+02 -5.71578772e+02 4 1.52233506e+02 -1.20414636e+03 1.95764361e+02 | 1.52233506e+02 -1.20414636e+03 1.95764361e+02 5 2.30782822e+03 -3.10415010e+03 3.20699454e+03 | 2.30782822e+03 -3.10415010e+03 3.20699454e+03 6 5.85585655e+02 3.49807345e+01 1.32855231e+03 | 5.85585655e+02 3.49807345e+01 1.32855231e+03 7 -1.20890822e+03 -1.01255811e+03 -5.71462996e+01 | -1.20890822e+03 -1.01255811e+03 -5.71462996e+01 8 2.13681662e+03 2.20187262e+03 -3.66403362e+02 | 2.13681662e+03 2.20187262e+03 -3.66403362e+02 9 -2.42558249e+02 -1.33622910e+02 -1.53725855e+03 | -2.42558249e+02 -1.33622910e+02 -1.53725855e+03 10 -1.65174456e+03 2.07362278e+03 -1.56141006e+03 | -1.65174456e+03 2.07362278e+03 -1.56141006e+03 11 -2.49565896e+02 -2.79385600e+01 -2.29669677e+02 | -2.49565896e+02 -2.79385600e+01 -2.29669677e+02 12 1.61675640e+03 2.59274309e+02 2.02607540e+02 | 1.61675640e+03 2.59274309e+02 2.02607540e+02 13 4.90013533e+02 -1.13144058e+03 -1.49240549e+03 | 4.90013533e+02 -1.13144058e+03 -1.49240549e+03 14 -3.07500669e+03 2.88762662e+03 -2.68649652e+03 | -3.07500669e+03 2.88762662e+03 -2.68649652e+03 15 -2.60203971e+02 -2.79502703e+02 -3.33867859e+02 | -2.60203971e+02 -2.79502703e+02 -3.33867859e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lv (Configuration in file "config-Lv.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 4544.871148477155 V(r_1+c,...,r_N+c) = 4544.871148477155 V(r_1,...,r_N) = 4544.871148477155 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.00818875e+02 4.39962992e+02 4.65780527e+02 | 7.00818875e+02 4.39962992e+02 4.65780527e+02 1 1.09843930e+03 -1.73412910e+03 -2.17917809e+03 | 1.09843930e+03 -1.73412910e+03 -2.17917809e+03 2 -1.32031805e+03 1.84381586e+03 2.34621570e+03 | -1.32031805e+03 1.84381586e+03 2.34621570e+03 3 -1.07639838e+03 -5.84126212e+02 5.45005372e+02 | -1.07639838e+03 -5.84126212e+02 5.45005372e+02 4 1.43980321e+03 8.78480265e+02 1.19662211e+03 | 1.43980321e+03 8.78480265e+02 1.19662211e+03 5 5.52398750e+02 -2.61105034e+03 -2.17945012e+03 | 5.52398750e+02 -2.61105034e+03 -2.17945012e+03 6 -1.58350045e+03 1.11812189e+03 1.71297945e+03 | -1.58350045e+03 1.11812189e+03 1.71297945e+03 7 -3.02168526e+02 -2.56933652e+02 1.40961270e+02 | -3.02168526e+02 -2.56933652e+02 1.40961270e+02 8 3.88348582e+03 2.98505180e+03 3.03104797e+03 | 3.88348582e+03 2.98505180e+03 3.03104797e+03 9 -2.61519843e+03 -2.56118481e+03 -4.60860167e+03 | -2.61519843e+03 -2.56118481e+03 -4.60860167e+03 10 1.16295948e+03 3.36219961e+03 1.93723012e+03 | 1.16295948e+03 3.36219961e+03 1.93723012e+03 11 -2.16874078e+03 -1.90537853e+03 -2.17279215e+03 | -2.16874078e+03 -1.90537853e+03 -2.17279215e+03 12 1.40562645e+03 1.37263242e+02 9.69502809e+02 | 1.40562645e+03 1.37263242e+02 9.69502809e+02 13 -5.83030988e+02 -9.24866149e+02 -8.10276137e+02 | -5.83030988e+02 -9.24866149e+02 -8.10276137e+02 14 -5.01614905e+02 -1.07108788e+02 -1.80936069e+02 | -5.01614905e+02 -1.07108788e+02 -1.80936069e+02 15 -9.25613715e+01 -8.01180788e+01 -2.14111085e+02 | -9.25613715e+01 -8.01180788e+01 -2.14111085e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mc (Configuration in file "config-Mc.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 961.6823728800254 V(r_1+c,...,r_N+c) = 961.6823728800254 V(r_1,...,r_N) = 961.6823728800254 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.27582483e+01 3.79849919e+01 9.39252176e+01 | 5.27582483e+01 3.79849919e+01 9.39252176e+01 1 9.12205783e+02 -1.15804787e+03 -7.63979713e+02 | 9.12205783e+02 -1.15804787e+03 -7.63979713e+02 2 -7.48121663e+02 9.97994982e+02 1.17367552e+03 | -7.48121663e+02 9.97994982e+02 1.17367552e+03 3 -6.34954888e+02 5.72816458e+02 -1.98182665e+02 | -6.34954888e+02 5.72816458e+02 -1.98182665e+02 4 4.01277226e+01 2.48765422e+01 5.25296135e+01 | 4.01277226e+01 2.48765422e+01 5.25296135e+01 5 -1.50636185e+02 -2.10891791e+02 1.39276948e+02 | -1.50636185e+02 -2.10891791e+02 1.39276948e+02 6 4.99550401e+02 -2.52804555e+02 6.38514909e+02 | 4.99550401e+02 -2.52804555e+02 6.38514909e+02 7 -2.16678447e+02 -3.05031900e+02 -1.18383141e+02 | -2.16678447e+02 -3.05031900e+02 -1.18383141e+02 8 1.87327421e+02 8.43165857e+01 -1.43161690e+02 | 1.87327421e+02 8.43165857e+01 -1.43161690e+02 9 2.36732850e+02 5.05958026e+01 -3.71126447e+02 | 2.36732850e+02 5.05958026e+01 -3.71126447e+02 10 -2.68640574e+02 4.37626798e+02 -1.74266245e+02 | -2.68640574e+02 4.37626798e+02 -1.74266245e+02 11 -5.39429177e+02 4.33621946e+02 -5.18908442e+02 | -5.39429177e+02 4.33621946e+02 -5.18908442e+02 12 3.82212818e+02 2.94869075e+02 1.13122579e+02 | 3.82212818e+02 2.94869075e+02 1.13122579e+02 13 -1.85702706e+02 -2.07071133e+02 -2.55883587e+02 | -1.85702706e+02 -2.07071133e+02 -2.55883587e+02 14 4.53669297e+02 -7.43521934e+02 3.57592145e+02 | 4.53669297e+02 -7.43521934e+02 3.57592145e+02 15 -2.04209004e+01 -5.73340030e+01 -2.47450040e+01 | -2.04209004e+01 -5.73340030e+01 -2.47450040e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Md (Configuration in file "config-Md.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 596.0776022327746 V(r_1+c,...,r_N+c) = 596.0776022327746 V(r_1,...,r_N) = 596.0776022327746 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.32164495e+01 2.23565591e+01 2.46461124e+01 | 1.32164495e+01 2.23565591e+01 2.46461124e+01 1 -6.25761568e+01 2.57103292e+02 -1.55157504e+02 | -6.25761568e+01 2.57103292e+02 -1.55157504e+02 2 1.58965127e+01 1.30188202e+02 1.14856810e+02 | 1.58965127e+01 1.30188202e+02 1.14856810e+02 3 -1.25104781e+02 -3.83980083e+01 -5.40714337e+01 | -1.25104781e+02 -3.83980083e+01 -5.40714337e+01 4 3.06658459e+02 -9.30587221e+01 2.13475021e+02 | 3.06658459e+02 -9.30587221e+01 2.13475021e+02 5 -3.13941550e+01 -1.43738166e+02 -4.38454432e+01 | -3.13941550e+01 -1.43738166e+02 -4.38454432e+01 6 5.14394206e+02 4.85610164e+02 7.51283432e+02 | 5.14394206e+02 4.85610164e+02 7.51283432e+02 7 -6.70196322e+02 -6.42478400e+02 -5.53432173e+02 | -6.70196322e+02 -6.42478400e+02 -5.53432173e+02 8 3.21889120e+01 2.42313117e+01 -1.41239762e+01 | 3.21889120e+01 2.42313117e+01 -1.41239762e+01 9 2.39393868e+02 -1.61287350e+02 -2.52085192e+02 | 2.39393868e+02 -1.61287350e+02 -2.52085192e+02 10 -2.07215298e+02 2.68302146e+02 1.80558519e+02 | -2.07215298e+02 2.68302146e+02 1.80558519e+02 11 -5.46677341e+01 -6.66221842e+00 -4.15502142e+01 | -5.46677341e+01 -6.66221842e+00 -4.15502142e+01 12 2.28422345e+02 1.25313330e+02 1.04062398e+02 | 2.28422345e+02 1.25313330e+02 1.04062398e+02 13 -2.09532921e+01 -3.38632123e+02 -3.24954477e+02 | -2.09532921e+01 -3.38632123e+02 -3.24954477e+02 14 -1.63180660e+02 1.43474379e+02 7.21460365e+01 | -1.63180660e+02 1.43474379e+02 7.21460365e+01 15 -1.48823520e+01 -3.23243958e+01 -2.18079167e+01 | -1.48823520e+01 -3.23243958e+01 -2.18079167e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mg (Configuration in file "config-Mg.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 2.6026411685975677 V(r_1+c,...,r_N+c) = 2.6026411685975677 V(r_1,...,r_N) = 2.6026411685975273 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.42646413e-01 2.50756716e-01 1.89582871e-01 | 2.42646413e-01 2.50756716e-01 1.89582871e-01 1 2.01624099e+00 5.31079942e-02 -1.54624104e+00 | 2.01624099e+00 5.31079942e-02 -1.54624104e+00 2 -3.14818924e-01 8.68872903e-01 8.36521819e-01 | -3.14818924e-01 8.68872903e-01 8.36521819e-01 3 -1.32789199e+00 1.11237660e+00 -3.56807974e-01 | -1.32789199e+00 1.11237660e+00 -3.56807974e-01 4 -1.10941275e-01 2.13526082e-02 -1.15288706e-01 | -1.10941275e-01 2.13526082e-02 -1.15288706e-01 5 -4.20873644e+00 -4.69782221e+00 3.72048871e+00 | -4.20873644e+00 -4.69782221e+00 3.72048871e+00 6 6.43830657e+00 4.90516561e+00 9.31765706e+00 | 6.43830657e+00 4.90516561e+00 9.31765706e+00 7 -7.61198608e+00 -7.96194708e+00 -6.64582662e+00 | -7.61198608e+00 -7.96194708e+00 -6.64582662e+00 8 4.23985467e+00 -4.00641177e-02 -7.90498723e-02 | 4.23985467e+00 -4.00641177e-02 -7.90498723e-02 9 1.37527215e-01 5.59670715e-01 -5.55301197e-01 | 1.37527215e-01 5.59670715e-01 -5.55301197e-01 10 -4.43446660e+00 1.04810478e+00 -5.37100353e-01 | -4.43446660e+00 1.04810478e+00 -5.37100353e-01 11 -3.87497302e+00 5.88487632e+00 -4.35767567e+00 | -3.87497302e+00 5.88487632e+00 -4.35767567e+00 12 4.61311745e+00 4.58518944e+00 -2.31136831e+00 | 4.61311745e+00 4.58518944e+00 -2.31136831e+00 13 -9.94701561e-02 -3.20028060e-01 -1.23321068e+00 | -9.94701561e-02 -3.20028060e-01 -1.23321068e+00 14 8.41708840e+00 -2.07537372e+00 6.36374426e+00 | 8.41708840e+00 -2.07537372e+00 6.36374426e+00 15 -4.12149723e+00 -4.19423850e+00 -2.69012430e+00 | -4.12149723e+00 -4.19423850e+00 -2.69012430e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mn (Configuration in file "config-Mn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 39.0724354843909 V(r_1+c,...,r_N+c) = 39.0724354843909 V(r_1,...,r_N) = 39.0724354843909 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.03671434e+00 1.53849203e+00 1.43839855e+00 | 2.03671434e+00 1.53849203e+00 1.43839855e+00 1 1.30639902e+01 -1.40906781e+01 -1.72801710e+01 | 1.30639902e+01 -1.40906781e+01 -1.72801710e+01 2 -1.02099274e+01 1.90809740e+01 1.33393227e+01 | -1.02099274e+01 1.90809740e+01 1.33393227e+01 3 -1.73756722e+02 1.40890698e+02 -1.71909944e+02 | -1.73756722e+02 1.40890698e+02 -1.71909944e+02 4 2.28630102e+00 2.94027458e+00 4.14274748e+00 | 2.28630102e+00 2.94027458e+00 4.14274748e+00 5 -3.24654113e+01 -2.94617534e+01 2.97150867e+01 | -3.24654113e+01 -2.94617534e+01 2.97150867e+01 6 1.68716163e+02 -1.42990424e+02 1.77301519e+02 | 1.68716163e+02 -1.42990424e+02 1.77301519e+02 7 -5.23467218e+01 -6.06257615e+01 4.92835642e+01 | -5.23467218e+01 -6.06257615e+01 4.92835642e+01 8 -4.78099479e-01 -2.80527364e-01 5.61359714e-01 | -4.78099479e-01 -2.80527364e-01 5.61359714e-01 9 -4.61780545e+00 3.96506886e+00 -3.86642320e+00 | -4.61780545e+00 3.96506886e+00 -3.86642320e+00 10 1.58251982e+00 -6.48165714e-01 1.70049894e+00 | 1.58251982e+00 -6.48165714e-01 1.70049894e+00 11 -7.78831845e-01 2.49538133e+00 -1.55823702e+00 | -7.78831845e-01 2.49538133e+00 -1.55823702e+00 12 4.00850095e+01 2.93697643e+01 -1.36806344e+01 | 4.00850095e+01 2.93697643e+01 -1.36806344e+01 13 -7.01685074e+00 -6.47181844e+00 -1.37717053e+01 | -7.01685074e+00 -6.47181844e+00 -1.37717053e+01 14 5.35657800e+01 5.68609759e+01 -5.59350794e+01 | 5.35657800e+01 5.68609759e+01 -5.59350794e+01 15 3.33892235e-01 -2.57250059e+00 5.19697167e-01 | 3.33892235e-01 -2.57250059e+00 5.19697167e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 1106.5334859166016 V(r_1+c,...,r_N+c) = 1106.5334859166016 V(r_1,...,r_N) = 1106.5334859165978 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.66965401e+02 1.06912870e+02 7.48887652e+01 | 1.66965401e+02 1.06912870e+02 7.48887652e+01 1 -7.88383105e+02 1.03992735e+03 -9.07442498e+02 | -7.88383105e+02 1.03992735e+03 -9.07442498e+02 2 -1.30634928e+02 3.75081763e+01 2.30407780e+01 | -1.30634928e+02 3.75081763e+01 2.30407780e+01 3 -1.09930723e+03 9.50743175e+02 8.75175252e+02 | -1.09930723e+03 9.50743175e+02 8.75175252e+02 4 9.07989242e+02 -7.14274992e+02 9.38631725e+02 | 9.07989242e+02 -7.14274992e+02 9.38631725e+02 5 6.81607850e+02 -9.16163537e+02 -4.73904822e+02 | 6.81607850e+02 -9.16163537e+02 -4.73904822e+02 6 -4.38198001e+02 5.04025212e+02 1.12349998e+03 | -4.38198001e+02 5.04025212e+02 1.12349998e+03 7 -5.53077318e+02 -5.65787053e+02 4.90286817e+01 | -5.53077318e+02 -5.65787053e+02 4.90286817e+01 8 6.40305349e+02 6.50849737e+02 5.96579189e+02 | 6.40305349e+02 6.50849737e+02 5.96579189e+02 9 -5.31648040e+02 -5.89735036e+02 -7.65811833e+02 | -5.31648040e+02 -5.89735036e+02 -7.65811833e+02 10 -3.57053881e+01 1.93215270e+02 1.36083607e+02 | -3.57053881e+01 1.93215270e+02 1.36083607e+02 11 -2.51546687e+02 7.96799571e+01 -3.19247296e+02 | -2.51546687e+02 7.96799571e+01 -3.19247296e+02 12 3.04409781e+02 -1.77549066e+02 -1.38726553e+02 | 3.04409781e+02 -1.77549066e+02 -1.38726553e+02 13 6.82544562e+01 -2.53474551e+01 -1.34863994e+01 | 6.82544562e+01 -2.53474551e+01 -1.34863994e+01 14 1.16986719e+03 -5.25006418e+02 -1.13893525e+03 | 1.16986719e+03 -5.25006418e+02 -1.13893525e+03 15 -1.10898574e+02 -4.89981929e+01 -5.93733217e+01 | -1.10898574e+02 -4.89981929e+01 -5.93733217e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mt (Configuration in file "config-Mt.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -31.304384703371582 V(r_1+c,...,r_N+c) = -31.304384703371582 V(r_1,...,r_N) = -31.304384703371582 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.70156231e+00 -4.03898938e+00 -2.76088172e+00 | -2.70156231e+00 -4.03898938e+00 -2.76088172e+00 1 4.70297916e+01 -3.43027367e+01 -2.16236299e+00 | 4.70297916e+01 -3.43027367e+01 -2.16236299e+00 2 2.91372020e+01 6.93397982e+01 8.52225275e+01 | 2.91372020e+01 6.93397982e+01 8.52225275e+01 3 -5.47602596e+01 -4.67023419e+01 -7.41243764e+01 | -5.47602596e+01 -4.67023419e+01 -7.41243764e+01 4 -7.66610023e+00 5.14087351e+00 -3.75981933e+00 | -7.66610023e+00 5.14087351e+00 -3.75981933e+00 5 1.16791569e+02 -1.50961846e+02 5.92609612e+01 | 1.16791569e+02 -1.50961846e+02 5.92609612e+01 6 1.68647963e+02 2.82722297e+02 2.41525055e+02 | 1.68647963e+02 2.82722297e+02 2.41525055e+02 7 -2.24497152e+02 -2.41784970e+02 -2.03005543e+02 | -2.24497152e+02 -2.41784970e+02 -2.03005543e+02 8 1.73172758e+01 1.05889442e+01 2.55645043e+01 | 1.73172758e+01 1.05889442e+01 2.55645043e+01 9 2.54868474e+01 -7.06755810e+01 -7.46354264e+01 | 2.54868474e+01 -7.06755810e+01 -7.46354264e+01 10 -5.68881397e+01 6.05489017e+01 4.64183740e+01 | -5.68881397e+01 6.05489017e+01 4.64183740e+01 11 -1.09318543e+00 -1.10165651e+01 2.04138377e-01 | -1.09318543e+00 -1.10165651e+01 2.04138377e-01 12 6.68447656e+00 7.02234873e+00 1.78591561e+00 | 6.68447656e+00 7.02234873e+00 1.78591561e+00 13 -1.40555123e+00 -1.36779320e+00 -1.49036135e+00 | -1.40555123e+00 -1.36779320e+00 -1.49036135e+00 14 -6.82829613e+01 1.20092019e+02 -1.03205732e+02 | -6.82829613e+01 1.20092019e+02 -1.03205732e+02 15 6.19978638e+00 5.39564111e+00 5.16302704e+00 | 6.19978638e+00 5.39564111e+00 5.16302704e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = N (Configuration in file "config-N.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -17.858381094039125 V(r_1+c,...,r_N+c) = -17.858381094039125 V(r_1,...,r_N) = -17.858381094039125 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.91395788e+00 -1.75143583e+00 -1.89036632e+00 | -1.91395788e+00 -1.75143583e+00 -1.89036632e+00 1 1.67909110e+00 1.12432014e+00 -9.58787869e-01 | 1.67909110e+00 1.12432014e+00 -9.58787869e-01 2 4.05748932e-01 -1.27611474e+00 -1.14459120e+00 | 4.05748932e-01 -1.27611474e+00 -1.14459120e+00 3 1.67051708e+00 1.41919405e-01 -4.64004015e-01 | 1.67051708e+00 1.41919405e-01 -4.64004015e-01 4 -1.28560956e+00 7.42315676e-01 -1.04523258e+00 | -1.28560956e+00 7.42315676e-01 -1.04523258e+00 5 -4.87211347e-01 1.84339694e+00 -8.91502672e-01 | -4.87211347e-01 1.84339694e+00 -8.91502672e-01 6 6.57622179e-01 7.56199817e-01 -1.78600680e+00 | 6.57622179e-01 7.56199817e-01 -1.78600680e+00 7 9.12304360e-01 8.39500821e-01 -4.41522640e-01 | 9.12304360e-01 8.39500821e-01 -4.41522640e-01 8 -3.12975831e+00 -3.30777309e+00 1.21877171e+00 | -3.12975831e+00 -3.30777309e+00 1.21877171e+00 9 5.53005378e-01 -1.33082093e+00 4.25840792e+00 | 5.53005378e-01 -1.33082093e+00 4.25840792e+00 10 6.96129450e-01 -2.17466027e+00 4.93278121e-01 | 6.96129450e-01 -2.17466027e+00 4.93278121e-01 11 1.15195820e+00 -3.40455549e-01 1.13619359e+00 | 1.15195820e+00 -3.40455549e-01 1.13619359e+00 12 -3.73689982e+00 8.03549558e-01 -7.57968836e-01 | -3.73689982e+00 8.03549558e-01 -7.57968836e-01 13 -1.08759834e+00 3.38948007e+00 3.04833833e+00 | -1.08759834e+00 3.38948007e+00 3.04833833e+00 14 2.07264979e+00 -9.70611131e-01 -2.18333815e+00 | 2.07264979e+00 -9.70611131e-01 -2.18333815e+00 15 1.84200880e+00 1.51118912e+00 1.40833143e+00 | 1.84200880e+00 1.51118912e+00 1.40833143e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Na (Configuration in file "config-Na.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 429.93494164495587 V(r_1+c,...,r_N+c) = 429.93494164495587 V(r_1,...,r_N) = 429.93494164495587 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.29218372e+01 6.85404725e+01 5.84029273e+01 | 8.29218372e+01 6.85404725e+01 5.84029273e+01 1 2.16966869e+02 -1.14544946e+02 -3.40559821e+02 | 2.16966869e+02 -1.14544946e+02 -3.40559821e+02 2 -1.89512744e+02 2.36455875e+02 1.86020564e+02 | -1.89512744e+02 2.36455875e+02 1.86020564e+02 3 -9.24105798e+01 3.38189752e+01 -3.56455476e+01 | -9.24105798e+01 3.38189752e+01 -3.56455476e+01 4 6.54438821e+01 -6.06809633e+01 5.50011409e+01 | 6.54438821e+01 -6.06809633e+01 5.50011409e+01 5 4.22749664e+01 -9.63525654e+01 7.83325316e+01 | 4.22749664e+01 -9.63525654e+01 7.83325316e+01 6 -4.77111565e+01 -1.36180701e+02 1.85830178e+02 | -4.77111565e+01 -1.36180701e+02 1.85830178e+02 7 -5.15573493e+01 -5.14640594e+01 -1.76570801e+01 | -5.15573493e+01 -5.14640594e+01 -1.76570801e+01 8 4.46277995e+02 3.60549549e+02 3.20716131e+02 | 4.46277995e+02 3.60549549e+02 3.20716131e+02 9 -3.78528097e+02 -3.34731878e+02 -3.88398682e+02 | -3.78528097e+02 -3.34731878e+02 -3.88398682e+02 10 1.08243544e+02 2.25940119e+02 1.99981047e+02 | 1.08243544e+02 2.25940119e+02 1.99981047e+02 11 -1.96813131e+02 -1.28747820e+02 -2.55146574e+02 | -1.96813131e+02 -1.28747820e+02 -2.55146574e+02 12 1.05130319e+02 6.25241420e+01 6.48837776e+01 | 1.05130319e+02 6.25241420e+01 6.48837776e+01 13 -4.07189137e+01 -8.35194843e+01 -1.04221353e+02 | -4.07189137e+01 -8.35194843e+01 -1.04221353e+02 14 1.02613678e+02 1.86235451e+02 1.19911801e+02 | 1.02613678e+02 1.86235451e+02 1.19911801e+02 15 -1.72621120e+02 -1.67842166e+02 -1.27451040e+02 | -1.72621120e+02 -1.67842166e+02 -1.27451040e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nb (Configuration in file "config-Nb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 1435.1421275968742 V(r_1+c,...,r_N+c) = 1435.1421275968742 V(r_1,...,r_N) = 1435.1421275968755 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.54011322e+02 4.85833334e+02 5.15898546e+02 | 4.54011322e+02 4.85833334e+02 5.15898546e+02 1 -1.05865311e+03 -5.12244902e+02 -1.26191278e+02 | -1.05865311e+03 -5.12244902e+02 -1.26191278e+02 2 8.24024324e+01 3.78426496e+02 3.98225993e+02 | 8.24024324e+01 3.78426496e+02 3.98225993e+02 3 -8.66217990e+02 3.47293021e+02 5.05044502e+01 | -8.66217990e+02 3.47293021e+02 5.05044502e+01 4 9.94310310e+02 1.33074056e+02 9.94346592e+02 | 9.94310310e+02 1.33074056e+02 9.94346592e+02 5 9.17659622e+01 -1.39576833e+03 -4.37528627e+02 | 9.17659622e+01 -1.39576833e+03 -4.37528627e+02 6 -1.74562600e+02 9.43589939e+01 8.02534536e+02 | -1.74562600e+02 9.43589939e+01 8.02534536e+02 7 -2.87809225e+02 -2.88963610e+02 1.52735242e+02 | -2.87809225e+02 -2.88963610e+02 1.52735242e+02 8 7.48080922e+02 6.21394126e+02 -6.81748219e+02 | 7.48080922e+02 6.21394126e+02 -6.81748219e+02 9 2.18681196e+02 2.18039700e+02 -5.06049941e+02 | 2.18681196e+02 2.18039700e+02 -5.06049941e+02 10 4.12847278e+01 2.28812413e+02 3.71185166e+01 | 4.12847278e+01 2.28812413e+02 3.71185166e+01 11 -1.97831009e+02 3.44374553e+01 -1.73150456e+02 | -1.97831009e+02 3.44374553e+01 -1.73150456e+02 12 6.14380757e+02 3.56697075e+02 2.98367580e+02 | 6.14380757e+02 3.56697075e+02 2.98367580e+02 13 -3.11079606e+02 -6.03330141e+02 -5.44955809e+02 | -3.11079606e+02 -6.03330141e+02 -5.44955809e+02 14 -1.70072879e+02 1.26651226e+02 -4.72772277e+02 | -1.70072879e+02 1.26651226e+02 -4.72772277e+02 15 -1.78691214e+02 -2.24710912e+02 -3.07334850e+02 | -1.78691214e+02 -2.24710912e+02 -3.07334850e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nd (Configuration in file "config-Nd.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 10118.44462132116 V(r_1+c,...,r_N+c) = 10118.44462132116 V(r_1,...,r_N) = 10118.444621321201 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.76724974e+02 3.58702879e+02 2.69848632e+02 | 2.76724974e+02 3.58702879e+02 2.69848632e+02 1 3.06108675e+03 8.53661177e+03 -7.73933750e+03 | 3.06108675e+03 8.53661177e+03 -7.73933750e+03 2 -1.02309963e+03 1.39581689e+03 9.78647672e+02 | -1.02309963e+03 1.39581689e+03 9.78647672e+02 3 -1.40973662e+03 2.38718737e+03 7.39974865e+02 | -1.40973662e+03 2.38718737e+03 7.39974865e+02 4 4.85358773e+03 -1.33339902e+03 2.83916642e+03 | 4.85358773e+03 -1.33339902e+03 2.83916642e+03 5 2.70389095e+03 -5.44851342e+03 -2.62880955e+03 | 2.70389095e+03 -5.44851342e+03 -2.62880955e+03 6 -8.74216874e+03 -4.04119257e+03 9.21342422e+03 | -8.74216874e+03 -4.04119257e+03 9.21342422e+03 7 -2.36052326e+03 -3.51055653e+03 1.87119262e+03 | -2.36052326e+03 -3.51055653e+03 1.87119262e+03 8 6.83843353e+02 1.19274161e+03 3.68370743e+02 | 6.83843353e+02 1.19274161e+03 3.68370743e+02 9 -1.28245589e+03 1.29561088e+03 -2.34010761e+03 | -1.28245589e+03 1.29561088e+03 -2.34010761e+03 10 1.07502017e+03 1.82894751e+03 1.18272225e+03 | 1.07502017e+03 1.82894751e+03 1.18272225e+03 11 -1.27916974e+03 -7.14746649e+02 -1.70942319e+03 | -1.27916974e+03 -7.14746649e+02 -1.70942319e+03 12 4.56598115e+03 1.26873135e+03 3.28218279e+03 | 4.56598115e+03 1.26873135e+03 3.28218279e+03 13 -8.83155733e+02 -4.84239394e+03 -4.50104494e+03 | -8.83155733e+02 -4.84239394e+03 -4.50104494e+03 14 9.38440161e+02 2.75971395e+03 -1.41499637e+02 | 9.38440161e+02 2.75971395e+03 -1.41499637e+02 15 -1.17826562e+03 -1.13326208e+03 -1.68530778e+03 | -1.17826562e+03 -1.13326208e+03 -1.68530778e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ne (Configuration in file "config-Ne.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.10000000e+01 2.10000000e+01 2.10000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 0.38439496998186196 V(r_1+c,...,r_N+c) = 0.38439496998186196 V(r_1,...,r_N) = 0.38439496998186484 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.60754673e-01 1.69334337e-01 -9.11550428e-02 | 7.60754673e-01 1.69334337e-01 -9.11550428e-02 1 -5.66332599e-01 5.65004613e-01 -4.90461256e-01 | -5.66332599e-01 5.65004613e-01 -4.90461256e-01 2 -7.65991211e-01 -1.94160473e-01 6.89395462e-02 | -7.65991211e-01 -1.94160473e-01 6.89395462e-02 3 -5.14591029e-01 -3.30283017e-01 6.56217889e-01 | -5.14591029e-01 -3.30283017e-01 6.56217889e-01 4 5.72741415e-01 -3.09473967e-01 5.33825609e-01 | 5.72741415e-01 -3.09473967e-01 5.33825609e-01 5 2.88968040e-02 -2.62430972e-01 5.65791426e-03 | 2.88968040e-02 -2.62430972e-01 5.65791426e-03 6 1.46552188e-02 3.62477705e-03 -1.78818435e-02 | 1.46552188e-02 3.62477705e-03 -1.78818435e-02 7 -1.20654834e-02 -4.56214808e-03 6.80194499e-02 | -1.20654834e-02 -4.56214808e-03 6.80194499e-02 8 -1.81385400e-02 -1.30077318e-02 4.31663322e-03 | -1.81385400e-02 -1.30077318e-02 4.31663322e-03 9 2.07369799e+00 -4.19490212e+00 -2.45918032e+00 | 2.07369799e+00 -4.19490212e+00 -2.45918032e+00 10 -1.52852763e+00 4.50979458e+00 1.85249357e+00 | -1.52852763e+00 4.50979458e+00 1.85249357e+00 11 6.57851364e-03 -1.55225700e-02 -1.37382500e-02 | 6.57851364e-03 -1.55225700e-02 -1.37382500e-02 12 2.09375751e-01 5.40976734e-01 2.94201500e-01 | 2.09375751e-01 5.40976734e-01 2.94201500e-01 13 -2.31430653e-01 -5.11023231e-01 -2.84361613e-01 | -2.31430653e-01 -5.11023231e-01 -2.84361613e-01 14 -4.76811840e-02 3.38228214e-02 -6.42531285e-02 | -4.76811840e-02 3.38228214e-02 -6.42531285e-02 15 1.80579620e-02 1.28083687e-02 -6.26406577e-02 | 1.80579620e-02 1.28083687e-02 -6.26406577e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nh (Configuration in file "config-Nh.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -7.811777692758463 V(r_1+c,...,r_N+c) = -7.811777692758463 V(r_1,...,r_N) = -7.811777692758463 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.80126720e-01 1.46145540e-01 -1.93741504e-01 | -6.80126720e-01 1.46145540e-01 -1.93741504e-01 1 -1.34061690e+01 1.24026727e+01 -3.81661863e+00 | -1.34061690e+01 1.24026727e+01 -3.81661863e+00 2 1.12507793e+00 -8.02363430e-01 -3.81983317e-01 | 1.12507793e+00 -8.02363430e-01 -3.81983317e-01 3 -8.59879108e+00 -7.04460207e+00 8.59321895e+00 | -8.59879108e+00 -7.04460207e+00 8.59321895e+00 4 8.86835800e+00 -6.98271415e+00 1.04132440e+01 | 8.86835800e+00 -6.98271415e+00 1.04132440e+01 5 3.57514917e+00 -2.68287744e+00 -4.23289435e+00 | 3.57514917e+00 -2.68287744e+00 -4.23289435e+00 6 5.78094646e-01 6.55722249e+00 6.52852877e+00 | 5.78094646e-01 6.55722249e+00 6.52852877e+00 7 -3.53672354e+00 -2.58952741e+00 -3.14290661e+00 | -3.53672354e+00 -2.58952741e+00 -3.14290661e+00 8 -1.06473078e+00 -1.32267283e+00 4.40880754e-03 | -1.06473078e+00 -1.32267283e+00 4.40880754e-03 9 -2.82688807e+01 2.57602028e+01 -2.73028146e+01 | -2.82688807e+01 2.57602028e+01 -2.73028146e+01 10 7.60328807e+00 7.41011114e+00 -6.99279754e+00 | 7.60328807e+00 7.41011114e+00 -6.99279754e+00 11 -1.47232343e+01 1.55836365e+01 -1.18376488e+01 | -1.47232343e+01 1.55836365e+01 -1.18376488e+01 12 3.71310028e+01 -2.18940147e+01 2.69401298e+01 | 3.71310028e+01 -2.18940147e+01 2.69401298e+01 13 -5.37761531e+00 -5.69276855e+00 -3.91812106e+00 | -5.37761531e+00 -5.69276855e+00 -3.91812106e+00 14 1.76929771e+01 -1.33010722e+01 1.07697718e+01 | 1.76929771e+01 -1.33010722e+01 1.07697718e+01 15 -9.17676400e-01 -5.54737840e+00 -1.42977571e+00 | -9.17676400e-01 -5.54737840e+00 -1.42977571e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -76.52703564402984 V(r_1+c,...,r_N+c) = -76.52703564402984 V(r_1,...,r_N) = -76.52703564402984 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.36588641e+00 -3.51854125e+00 -2.39132836e+00 | -2.36588641e+00 -3.51854125e+00 -2.39132836e+00 1 6.75511012e+00 3.35179246e+00 -3.24604313e+00 | 6.75511012e+00 3.35179246e+00 -3.24604313e+00 2 1.75075123e+00 -4.46848375e+00 -4.73826672e+00 | 1.75075123e+00 -4.46848375e+00 -4.73826672e+00 3 4.68112162e+00 -4.09041417e+00 -2.73453367e-01 | 4.68112162e+00 -4.09041417e+00 -2.73453367e-01 4 -4.28109303e+00 1.91365449e+00 -3.89218100e+00 | -4.28109303e+00 1.91365449e+00 -3.89218100e+00 5 -2.01031424e+00 6.99263027e+00 -2.04353381e+00 | -2.01031424e+00 6.99263027e+00 -2.04353381e+00 6 -3.36133899e+00 -3.25777462e+00 -1.48291671e+00 | -3.36133899e+00 -3.25777462e+00 -1.48291671e+00 7 4.65172746e+00 4.31922818e+00 -2.87438607e+00 | 4.65172746e+00 4.31922818e+00 -2.87438607e+00 8 -2.49595475e+00 -2.32104337e+00 4.39585959e+00 | -2.49595475e+00 -2.32104337e+00 4.39585959e+00 9 -3.97358327e+00 -4.27809913e+00 3.98181631e+00 | -3.97358327e+00 -4.27809913e+00 3.98181631e+00 10 2.38216519e+00 -2.95051300e+00 -2.09158311e+00 | 2.38216519e+00 -2.95051300e+00 -2.09158311e+00 11 3.99193887e+00 -2.12170436e+00 4.60385758e+00 | 3.99193887e+00 -2.12170436e+00 4.60385758e+00 12 -4.19073512e+00 4.53983713e+00 3.52820874e+00 | -4.19073512e+00 4.53983713e+00 3.52820874e+00 13 -1.54307444e+00 2.70755615e-01 5.20118751e-01 | -1.54307444e+00 2.70755615e-01 5.20118751e-01 14 -3.04561666e+00 1.76888405e+00 2.83410827e+00 | -3.04561666e+00 1.76888405e+00 2.83410827e+00 15 3.05478241e+00 3.84979146e+00 3.16972304e+00 | 3.05478241e+00 3.84979146e+00 3.16972304e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = No (Configuration in file "config-No.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 405.3349536219042 V(r_1+c,...,r_N+c) = 405.3349536219042 V(r_1,...,r_N) = 405.3349536219042 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.25565802e+01 4.21711866e+01 1.61747087e+01 | 1.25565802e+01 4.21711866e+01 1.61747087e+01 1 -1.26996804e+02 1.45208119e+02 -1.91107089e+02 | -1.26996804e+02 1.45208119e+02 -1.91107089e+02 2 2.24983853e+02 3.39708591e+02 3.96123279e+02 | 2.24983853e+02 3.39708591e+02 3.96123279e+02 3 -5.40875288e+02 -4.51126395e+02 -8.83558285e+01 | -5.40875288e+02 -4.51126395e+02 -8.83558285e+01 4 2.33186677e+02 -1.07525147e+02 1.83304575e+02 | 2.33186677e+02 -1.07525147e+02 1.83304575e+02 5 1.77424699e+01 -5.09992656e+01 2.16384543e+01 | 1.77424699e+01 -5.09992656e+01 2.16384543e+01 6 -8.94017499e+01 -9.25855623e+01 1.28293993e+02 | -8.94017499e+01 -9.25855623e+01 1.28293993e+02 7 -8.10990965e+01 -8.13363152e+01 7.56834879e+01 | -8.10990965e+01 -8.13363152e+01 7.56834879e+01 8 1.26045423e+02 1.71474814e+02 1.66653011e+02 | 1.26045423e+02 1.71474814e+02 1.66653011e+02 9 -1.27950217e+02 -1.50784758e+02 -1.93759460e+02 | -1.27950217e+02 -1.50784758e+02 -1.93759460e+02 10 2.17245897e+02 2.58995064e+02 -2.43355890e+02 | 2.17245897e+02 2.58995064e+02 -2.43355890e+02 11 -1.64007168e+01 -1.28600196e+01 -2.32934869e+01 | -1.64007168e+01 -1.28600196e+01 -2.32934869e+01 12 1.04914611e+02 -6.74117345e+01 -1.21920944e+02 | 1.04914611e+02 -6.74117345e+01 -1.21920944e+02 13 1.30110599e+00 -5.29591288e+00 -6.35469020e+00 | 1.30110599e+00 -5.29591288e+00 -6.35469020e+00 14 6.49693576e+01 8.15063822e+01 -9.34419693e+01 | 6.49693576e+01 8.15063822e+01 -9.34419693e+01 15 -2.02221025e+01 -1.91390466e+01 -2.62821508e+01 | -2.02221025e+01 -1.91390466e+01 -2.62821508e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Np (Configuration in file "config-Np.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 14178.439822470715 V(r_1+c,...,r_N+c) = 14178.439822470715 V(r_1,...,r_N) = 14178.439822470715 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.46370752e+03 1.07891641e+03 1.25365640e+03 | 2.46370752e+03 1.07891641e+03 1.25365640e+03 1 4.00175840e+03 -5.99599417e+02 -1.91398100e+03 | 4.00175840e+03 -5.99599417e+02 -1.91398100e+03 2 -3.09815550e+03 3.56120725e+03 4.06017934e+03 | -3.09815550e+03 3.56120725e+03 4.06017934e+03 3 -1.00921381e+04 -6.44074954e+02 8.72384464e+03 | -1.00921381e+04 -6.44074954e+02 8.72384464e+03 4 5.47594899e+03 3.25454132e+03 6.07248704e+03 | 5.47594899e+03 3.25454132e+03 6.07248704e+03 5 -2.02475725e+03 -7.42943891e+03 -3.94565092e+03 | -2.02475725e+03 -7.42943891e+03 -3.94565092e+03 6 6.62178332e+02 1.36262326e+03 4.43782658e+03 | 6.62178332e+02 1.36262326e+03 4.43782658e+03 7 -2.01262896e+03 -2.31115225e+03 -1.36348147e+03 | -2.01262896e+03 -2.31115225e+03 -1.36348147e+03 8 2.30050445e+02 2.76094642e+02 -1.41406370e+02 | 2.30050445e+02 2.76094642e+02 -1.41406370e+02 9 2.79784126e+03 4.76568888e+03 -7.24702385e+03 | 2.79784126e+03 4.76568888e+03 -7.24702385e+03 10 2.00926307e+03 7.25970862e+03 -4.17150971e+03 | 2.00926307e+03 7.25970862e+03 -4.17150971e+03 11 -3.00374783e+03 1.04132176e+03 -3.21022954e+03 | -3.00374783e+03 1.04132176e+03 -3.21022954e+03 12 4.61393367e+03 3.25670288e+03 2.25479926e+03 | 4.61393367e+03 3.25670288e+03 2.25479926e+03 13 -2.22619908e+03 -3.98845698e+03 -2.65581599e+03 | -2.22619908e+03 -3.98845698e+03 -2.65581599e+03 14 8.88786546e+02 -9.81261573e+03 -1.48461684e+03 | 8.88786546e+02 -9.81261573e+03 -1.48461684e+03 15 -6.85841481e+02 -1.07146681e+03 -6.69077562e+02 | -6.85841481e+02 -1.07146681e+03 -6.69077562e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -8.122737895529658 V(r_1+c,...,r_N+c) = -8.122737895529658 V(r_1,...,r_N) = -8.122737895529658 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.32465543e-01 -6.09377813e-01 -8.44998145e-01 | -5.32465543e-01 -6.09377813e-01 -8.44998145e-01 1 8.31934482e-01 7.89343758e-01 -3.36738554e-01 | 8.31934482e-01 7.89343758e-01 -3.36738554e-01 2 1.25238013e-01 -3.04675394e-01 -2.31857543e-01 | 1.25238013e-01 -3.04675394e-01 -2.31857543e-01 3 1.45519159e+00 -7.76788420e-01 -7.83902943e-01 | 1.45519159e+00 -7.76788420e-01 -7.83902943e-01 4 -2.95263602e-01 2.28128954e-01 -3.89401021e-01 | -2.95263602e-01 2.28128954e-01 -3.89401021e-01 5 -1.73533491e-02 5.98846176e-01 -2.83220448e-01 | -1.73533491e-02 5.98846176e-01 -2.83220448e-01 6 -8.92785973e-01 -6.86774512e-01 -1.27933080e+00 | -8.92785973e-01 -6.86774512e-01 -1.27933080e+00 7 1.13928995e+00 1.55101222e+00 3.18984309e-01 | 1.13928995e+00 1.55101222e+00 3.18984309e-01 8 -9.30016878e-01 -1.02250594e+00 8.10531992e-01 | -9.30016878e-01 -1.02250594e+00 8.10531992e-01 9 -1.43993230e+00 3.30738405e-01 1.58696690e+00 | -1.43993230e+00 3.30738405e-01 1.58696690e+00 10 -6.16884250e-01 -3.17521023e+00 -1.75677009e+00 | -6.16884250e-01 -3.17521023e+00 -1.75677009e+00 11 2.69790006e+00 6.84598461e-01 2.50985493e+00 | 2.69790006e+00 6.84598461e-01 2.50985493e+00 12 -1.30322297e+00 -5.10497488e-01 -3.39521652e-01 | -1.30322297e+00 -5.10497488e-01 -3.39521652e-01 13 5.16868060e-01 1.01610360e+00 1.03850838e+00 | 5.16868060e-01 1.01610360e+00 1.03850838e+00 14 -1.04644369e+00 1.47387099e+00 -3.26559223e-01 | -1.04644369e+00 1.47387099e+00 -3.26559223e-01 15 3.07946397e-01 4.13187235e-01 3.07453918e-01 | 3.07946397e-01 4.13187235e-01 3.07453918e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Og (Configuration in file "config-Og.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 2.994039994244407 V(r_1+c,...,r_N+c) = 2.994039994244407 V(r_1,...,r_N) = 2.994039994244402 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.30495796e+00 1.19741028e+00 2.12949190e+00 | 1.30495796e+00 1.19741028e+00 2.12949190e+00 1 -4.90442234e-01 -1.76266108e+00 1.85487058e+00 | -4.90442234e-01 -1.76266108e+00 1.85487058e+00 2 -8.27846039e-01 8.75758789e-01 9.22759528e-01 | -8.27846039e-01 8.75758789e-01 9.22759528e-01 3 -3.24290645e+00 2.33139868e+00 -4.60673131e-01 | -3.24290645e+00 2.33139868e+00 -4.60673131e-01 4 1.21564818e+00 8.51928808e-01 1.56881654e+00 | 1.21564818e+00 8.51928808e-01 1.56881654e+00 5 -1.39512243e+00 -2.10315642e+00 -1.97161399e-01 | -1.39512243e+00 -2.10315642e+00 -1.97161399e-01 6 1.60338480e+00 -1.17281401e+00 2.44546532e+00 | 1.60338480e+00 -1.17281401e+00 2.44546532e+00 7 -5.32478607e-01 -7.94791787e-01 -6.82964157e-02 | -5.32478607e-01 -7.94791787e-01 -6.82964157e-02 8 1.68441042e+00 1.93932769e+00 -2.45263983e+00 | 1.68441042e+00 1.93932769e+00 -2.45263983e+00 9 6.87984807e-01 4.56186260e-01 -1.37922944e+00 | 6.87984807e-01 4.56186260e-01 -1.37922944e+00 10 -4.71606135e-01 9.06133941e-01 -2.49963183e-01 | -4.71606135e-01 9.06133941e-01 -2.49963183e-01 11 -5.73814526e-01 2.81755980e-01 -5.60478085e-01 | -5.73814526e-01 2.81755980e-01 -5.60478085e-01 12 1.76413587e+00 2.28806035e-01 -9.62098007e-01 | 1.76413587e+00 2.28806035e-01 -9.62098007e-01 13 -1.53710460e-01 -5.34137226e-01 -6.35544167e-01 | -1.53710460e-01 -5.34137226e-01 -6.35544167e-01 14 -5.17417060e-01 -2.54835048e+00 -1.70865551e+00 | -5.17417060e-01 -2.54835048e+00 -1.70865551e+00 15 -5.51780960e-02 -1.52795472e-01 -2.46664694e-01 | -5.51780960e-02 -1.52795472e-01 -2.46664694e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Os (Configuration in file "config-Os.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 261.96233102913845 V(r_1+c,...,r_N+c) = 261.96233102913845 V(r_1,...,r_N) = 261.96233102913845 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.90813276e+00 2.64222945e+01 1.78458306e+00 | 4.90813276e+00 2.64222945e+01 1.78458306e+00 1 2.43993916e+02 5.50722147e+02 -3.00609828e+02 | 2.43993916e+02 5.50722147e+02 -3.00609828e+02 2 1.76144682e+02 2.58902019e+02 2.92152265e+02 | 1.76144682e+02 2.58902019e+02 2.92152265e+02 3 -2.53872637e+02 -2.60145776e+02 -1.68680969e+02 | -2.53872637e+02 -2.60145776e+02 -1.68680969e+02 4 2.13883669e+02 -1.07832285e+02 1.92602144e+02 | 2.13883669e+02 -1.07832285e+02 1.92602144e+02 5 -4.00187269e+02 -5.56846216e+02 5.88191342e+02 | -4.00187269e+02 -5.56846216e+02 5.88191342e+02 6 -2.90727733e+02 -2.59517815e+02 3.52601952e+02 | -2.90727733e+02 -2.59517815e+02 3.52601952e+02 7 -1.62111567e+02 -1.19094730e+02 1.01969310e+02 | -1.62111567e+02 -1.19094730e+02 1.01969310e+02 8 1.88013927e+02 1.95850736e+02 1.97957325e+02 | 1.88013927e+02 1.95850736e+02 1.97957325e+02 9 -1.88406931e+02 -1.84053061e+02 -2.18060264e+02 | -1.88406931e+02 -1.84053061e+02 -2.18060264e+02 10 4.10646738e+01 4.59369624e+01 -9.62877335e+01 | 4.10646738e+01 4.59369624e+01 -9.62877335e+01 11 5.09603145e+00 -6.50951616e+00 1.29344262e+00 | 5.09603145e+00 -6.50951616e+00 1.29344262e+00 12 4.81981231e+02 4.64529087e+02 -5.52033490e+02 | 4.81981231e+02 4.64529087e+02 -5.52033490e+02 13 2.71651862e+01 -8.95592951e+01 -8.69892426e+01 | 2.71651862e+01 -8.95592951e+01 -8.69892426e+01 14 -8.22316842e+01 3.60293779e+01 -2.98946125e+02 | -8.22316842e+01 3.60293779e+01 -2.98946125e+02 15 -4.71362769e+00 5.16607105e+00 -6.94471262e+00 | -4.71362769e+00 5.16607105e+00 -6.94471262e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = P (Configuration in file "config-P.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -105.73295525966653 V(r_1+c,...,r_N+c) = -105.73295525966653 V(r_1,...,r_N) = -105.73295525966653 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.26545849e+00 -4.98423815e+00 -6.13030796e+00 | -5.26545849e+00 -4.98423815e+00 -6.13030796e+00 1 -5.38046001e+00 -1.75472184e+00 -2.25099754e+00 | -5.38046001e+00 -1.75472184e+00 -2.25099754e+00 2 5.13410639e+00 -9.20300982e+00 -1.05943809e+01 | 5.13410639e+00 -9.20300982e+00 -1.05943809e+01 3 1.41680668e+01 -2.13605344e+00 -1.85343951e+00 | 1.41680668e+01 -2.13605344e+00 -1.85343951e+00 4 -6.24296946e+00 2.12303221e+00 -6.59692350e+00 | -6.24296946e+00 2.12303221e+00 -6.59692350e+00 5 -3.70702599e+00 1.25222023e+01 -2.90404089e+00 | -3.70702599e+00 1.25222023e+01 -2.90404089e+00 6 1.28327948e+00 4.92006021e+00 -1.37169177e+01 | 1.28327948e+00 4.92006021e+00 -1.37169177e+01 7 8.18041596e+00 9.87268784e+00 -3.59592089e+00 | 8.18041596e+00 9.87268784e+00 -3.59592089e+00 8 -6.70345847e+00 -7.56958401e+00 5.28720469e+00 | -6.70345847e+00 -7.56958401e+00 5.28720469e+00 9 -2.95221036e+00 -7.18801181e+00 1.20108217e+01 | -2.95221036e+00 -7.18801181e+00 1.20108217e+01 10 2.15025005e+00 -1.30849499e+01 4.34239044e+00 | 2.15025005e+00 -1.30849499e+01 4.34239044e+00 11 7.25010481e+00 -2.42753048e+00 8.05490093e+00 | 7.25010481e+00 -2.42753048e+00 8.05490093e+00 12 -1.32965562e+01 3.14481554e+00 1.55267658e+00 | -1.32965562e+01 3.14481554e+00 1.55267658e+00 13 -3.27433077e+00 8.85079248e+00 9.16418238e+00 | -3.27433077e+00 8.85079248e+00 9.16418238e+00 14 2.72233914e+00 1.78878037e+00 2.08941857e+00 | 2.72233914e+00 1.78878037e+00 2.08941857e+00 15 5.93390711e+00 5.12572852e+00 5.14133368e+00 | 5.93390711e+00 5.12572852e+00 5.14133368e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pa (Configuration in file "config-Pa.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 9496.295789635213 V(r_1+c,...,r_N+c) = 9496.295789635213 V(r_1,...,r_N) = 9496.295789635213 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.02849115e+02 7.58309239e+02 7.22699339e+02 | 6.02849115e+02 7.58309239e+02 7.22699339e+02 1 -5.60417049e+00 -2.84517850e+03 9.91582218e+02 | -5.60417049e+00 -2.84517850e+03 9.91582218e+02 2 1.56199220e+03 4.78681899e+03 5.03008351e+03 | 1.56199220e+03 4.78681899e+03 5.03008351e+03 3 -4.56074582e+03 -3.26598228e+03 -2.25433545e+03 | -4.56074582e+03 -3.26598228e+03 -2.25433545e+03 4 1.01967852e+03 -1.19651197e+02 1.11495202e+03 | 1.01967852e+03 -1.19651197e+02 1.11495202e+03 5 -2.79079976e+03 -5.97383925e+03 2.15943016e+03 | -2.79079976e+03 -5.97383925e+03 2.15943016e+03 6 -1.48037803e+03 4.55338956e+02 2.43114052e+03 | -1.48037803e+03 4.55338956e+02 2.43114052e+03 7 -1.05346310e+03 -8.87286315e+02 8.34632793e+02 | -1.05346310e+03 -8.87286315e+02 8.34632793e+02 8 4.79613989e+03 4.51067512e+03 7.27151061e+02 | 4.79613989e+03 4.51067512e+03 7.27151061e+02 9 -1.40894074e+03 -1.72322808e+03 -3.83520360e+03 | -1.40894074e+03 -1.72322808e+03 -3.83520360e+03 10 8.98699391e+02 3.28662494e+03 6.31159577e+02 | 8.98699391e+02 3.28662494e+03 6.31159577e+02 11 -2.23690525e+03 -8.45071457e+02 -2.40267171e+03 | -2.23690525e+03 -8.45071457e+02 -2.40267171e+03 12 5.00990216e+03 3.57258630e+03 -3.77266985e+03 | 5.00990216e+03 3.57258630e+03 -3.77266985e+03 13 1.43940734e+02 -4.93780928e+02 -6.87264442e+02 | 1.43940734e+02 -4.93780928e+02 -6.87264442e+02 14 2.36455192e+03 1.28070867e+03 1.49876897e+03 | 2.36455192e+03 1.28070867e+03 1.49876897e+03 15 -2.86091706e+03 -2.49704422e+03 -3.18945510e+03 | -2.86091706e+03 -2.49704422e+03 -3.18945510e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pb (Configuration in file "config-Pb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 153.842753289757 V(r_1+c,...,r_N+c) = 153.842753289757 V(r_1,...,r_N) = 153.84275328975582 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.58883512e+00 7.17380554e+00 8.01294416e+00 | 6.58883512e+00 7.17380554e+00 8.01294416e+00 1 -6.82314057e+01 6.71258392e+01 -4.47644116e+01 | -6.82314057e+01 6.71258392e+01 -4.47644116e+01 2 -8.22561795e+00 1.98194429e+01 2.59053998e+01 | -8.22561795e+00 1.98194429e+01 2.59053998e+01 3 -2.12877948e+02 -2.24624625e+02 1.56291658e+02 | -2.12877948e+02 -2.24624625e+02 1.56291658e+02 4 9.01838292e+01 -8.71056648e+00 1.36044891e+02 | 9.01838292e+01 -8.71056648e+00 1.36044891e+02 5 -9.57434204e+01 -1.48792580e+02 -8.45326111e+00 | -9.57434204e+01 -1.48792580e+02 -8.45326111e+00 6 8.59224679e+01 9.06959583e+01 1.34720786e+02 | 8.59224679e+01 9.06959583e+01 1.34720786e+02 7 -9.69699927e+01 -1.03693246e+02 -1.18350981e+02 | -9.69699927e+01 -1.03693246e+02 -1.18350981e+02 8 2.28015013e+00 5.04248866e+00 -4.00679731e+00 | 2.28015013e+00 5.04248866e+00 -4.00679731e+00 9 -2.45105323e+01 4.71506902e+01 -4.68309211e+01 | -2.45105323e+01 4.71506902e+01 -4.68309211e+01 10 2.07668936e+02 2.22318432e+02 -1.59246243e+02 | 2.07668936e+02 2.22318432e+02 -1.59246243e+02 11 -4.38653492e+01 4.66555634e+01 -4.51760665e+01 | -4.38653492e+01 4.66555634e+01 -4.51760665e+01 12 1.31582703e+02 6.10373025e+01 -3.21711303e+01 | 1.31582703e+02 6.10373025e+01 -3.21711303e+01 13 -7.09373775e+00 -4.42533644e+01 -3.81715594e+01 | -7.09373775e+00 -4.42533644e+01 -3.81715594e+01 14 1.26596382e+02 6.17209172e+01 1.20156468e+02 | 1.26596382e+02 6.17209172e+01 1.20156468e+02 15 -9.33052988e+01 -9.86660585e+01 -8.39607753e+01 | -9.33052988e+01 -9.86660585e+01 -8.39607753e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 43.74692043487431 V(r_1+c,...,r_N+c) = 43.74692043487431 V(r_1,...,r_N) = 43.74692043487431 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.03908825e-01 -3.57642149e-01 -1.27810209e-01 | -1.03908825e-01 -3.57642149e-01 -1.27810209e-01 1 3.84775634e+01 -3.87339276e+01 -2.96974888e+01 | 3.84775634e+01 -3.87339276e+01 -2.96974888e+01 2 5.30727675e+01 1.23492255e+02 1.10917011e+02 | 5.30727675e+01 1.23492255e+02 1.10917011e+02 3 -1.45348007e+02 -9.16632354e+01 -5.74052585e+01 | -1.45348007e+02 -9.16632354e+01 -5.74052585e+01 4 5.76665602e+01 6.43572563e+01 8.35664949e+01 | 5.76665602e+01 6.43572563e+01 8.35664949e+01 5 -6.44969792e+01 -6.71253260e+01 -8.47250375e+01 | -6.44969792e+01 -6.71253260e+01 -8.47250375e+01 6 2.96080737e+01 -3.04110058e+01 3.59270582e+01 | 2.96080737e+01 -3.04110058e+01 3.59270582e+01 7 -4.18376218e+00 -4.98331598e+00 -6.19127933e+00 | -4.18376218e+00 -4.98331598e+00 -6.19127933e+00 8 5.16751504e+00 8.70837231e+00 6.73891540e+00 | 5.16751504e+00 8.70837231e+00 6.73891540e+00 9 -1.98144692e+01 -2.09534263e+00 -1.58225422e+01 | -1.98144692e+01 -2.09534263e+00 -1.58225422e+01 10 9.63494389e+01 1.19726022e+02 5.26781305e+01 | 9.63494389e+01 1.19726022e+02 5.26781305e+01 11 -7.38089505e+01 -7.49751421e+01 -1.08745687e+02 | -7.38089505e+01 -7.49751421e+01 -1.08745687e+02 12 2.22391916e+01 -8.27568533e+00 2.60883783e+00 | 2.22391916e+01 -8.27568533e+00 2.60883783e+00 13 4.16619493e+01 -3.48286551e+01 -3.74628588e+01 | 4.16619493e+01 -3.48286551e+01 -3.74628588e+01 14 1.77118535e+01 7.66429746e+01 9.79954291e+01 | 1.77118535e+01 7.66429746e+01 9.79954291e+01 15 -5.41988367e+01 -3.94776018e+01 -5.02539143e+01 | -5.41988367e+01 -3.94776018e+01 -5.02539143e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pm (Configuration in file "config-Pm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 12457.703632589726 V(r_1+c,...,r_N+c) = 12457.703632589726 V(r_1,...,r_N) = 12457.703632589726 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.11328251e+02 9.68726544e+02 3.97333171e+02 | 6.11328251e+02 9.68726544e+02 3.97333171e+02 1 2.68811772e+03 1.62571143e+03 1.78154833e+03 | 2.68811772e+03 1.62571143e+03 1.78154833e+03 2 -3.13003106e+02 8.29279648e+02 1.14055326e+03 | -3.13003106e+02 8.29279648e+02 1.14055326e+03 3 -6.54210294e+03 1.23652354e+03 4.93186371e+03 | -6.54210294e+03 1.23652354e+03 4.93186371e+03 4 1.77517144e+03 -9.96481872e+02 1.38205643e+03 | 1.77517144e+03 -9.96481872e+02 1.38205643e+03 5 3.16043709e+03 -6.53550974e+03 5.79845469e+01 | 3.16043709e+03 -6.53550974e+03 5.79845469e+01 6 -2.40368254e+03 1.93006643e+03 5.40938953e+03 | -2.40368254e+03 1.93006643e+03 5.40938953e+03 7 -2.00801829e+03 -1.70147772e+03 5.08615518e+02 | -2.00801829e+03 -1.70147772e+03 5.08615518e+02 8 2.52956756e+03 2.35565112e+03 7.72729407e+02 | 2.52956756e+03 2.35565112e+03 7.72729407e+02 9 -1.29247026e+03 9.43950842e+02 -5.58210212e+03 | -1.29247026e+03 9.43950842e+02 -5.58210212e+03 10 3.49457083e+02 5.51713263e+03 -2.25771760e+03 | 3.49457083e+02 5.51713263e+03 -2.25771760e+03 11 -3.26628893e+03 2.68344300e+03 -4.12310279e+03 | -3.26628893e+03 2.68344300e+03 -4.12310279e+03 12 6.00100234e+03 6.66096263e+02 1.36572116e+03 | 6.00100234e+03 6.66096263e+02 1.36572116e+03 13 -1.60064455e+03 -2.60658673e+03 -2.68784315e+03 | -1.60064455e+03 -2.60658673e+03 -2.68784315e+03 14 1.01113743e+03 -5.84967775e+03 -2.40582606e+03 | 1.01113743e+03 -5.84967775e+03 -2.40582606e+03 15 -7.00008300e+02 -1.06684765e+03 -6.91203346e+02 | -7.00008300e+02 -1.06684765e+03 -6.91203346e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Po (Configuration in file "config-Po.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 91.19452271723458 V(r_1+c,...,r_N+c) = 91.19452271723458 V(r_1,...,r_N) = 91.19452271723458 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.00106743e+00 -1.97539575e+00 -2.23687681e+00 | -2.00106743e+00 -1.97539575e+00 -2.23687681e+00 1 2.24423402e+02 -1.42666007e+01 -3.14111044e+01 | 2.24423402e+02 -1.42666007e+01 -3.14111044e+01 2 -9.69045448e+01 1.00803683e+02 1.81406665e+02 | -9.69045448e+01 1.00803683e+02 1.81406665e+02 3 -8.68933258e+01 -3.70369464e+01 3.93505685e+01 | -8.68933258e+01 -3.70369464e+01 3.93505685e+01 4 -4.09201541e+00 2.10316119e+00 -2.82545014e+00 | -4.09201541e+00 2.10316119e+00 -2.82545014e+00 5 2.99534220e+01 -4.50669793e+01 3.57214352e+01 | 2.99534220e+01 -4.50669793e+01 3.57214352e+01 6 -3.61688053e-01 5.90942347e+00 4.52646146e+00 | -3.61688053e-01 5.90942347e+00 4.52646146e+00 7 5.05309791e-01 1.14514710e+00 -2.96031518e+00 | 5.05309791e-01 1.14514710e+00 -2.96031518e+00 8 3.27509811e+02 3.85078098e+02 3.40283716e+02 | 3.27509811e+02 3.85078098e+02 3.40283716e+02 9 -3.58930426e+02 -3.32021671e+02 -3.80943975e+02 | -3.58930426e+02 -3.32021671e+02 -3.80943975e+02 10 4.07145563e+01 9.43259689e+01 -3.67979713e+01 | 4.07145563e+01 9.43259689e+01 -3.67979713e+01 11 -2.84971572e+01 -2.54551036e+01 -4.68584386e+01 | -2.84971572e+01 -2.54551036e+01 -4.68584386e+01 12 5.02871874e+01 -2.82603445e+01 4.87897051e+01 | 5.02871874e+01 -2.82603445e+01 4.87897051e+01 13 -1.21644934e+01 -1.58126137e+01 -2.89217961e+01 | -1.21644934e+01 -1.58126137e+01 -2.89217961e+01 14 -8.37498852e+01 -8.95298782e+01 -1.15769742e+02 | -8.37498852e+01 -8.95298782e+01 -1.15769742e+02 15 2.00915262e-01 6.00511884e-02 -1.35288215e+00 | 2.00915262e-01 6.00511884e-02 -1.35288215e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pr (Configuration in file "config-Pr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 14571.240800722722 V(r_1+c,...,r_N+c) = 14571.240800722722 V(r_1,...,r_N) = 14571.240800722722 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.96819840e+03 2.05202715e+03 1.20364222e+03 | 1.96819840e+03 2.05202715e+03 1.20364222e+03 1 5.87163125e+03 -9.64812588e+02 7.23295304e+02 | 5.87163125e+03 -9.64812588e+02 7.23295304e+02 2 -3.05551000e+03 4.10031103e+03 3.83928317e+03 | -3.05551000e+03 4.10031103e+03 3.83928317e+03 3 -9.99527646e+03 -7.16518939e+03 7.51763284e+03 | -9.99527646e+03 -7.16518939e+03 7.51763284e+03 4 1.57899016e+03 -2.48988322e+03 1.37612728e+03 | 1.57899016e+03 -2.48988322e+03 1.37612728e+03 5 5.12661538e+03 -9.23314435e+03 5.51966641e+03 | 5.12661538e+03 -9.23314435e+03 5.51966641e+03 6 -1.30248287e+03 1.61878925e+01 2.46317938e+03 | -1.30248287e+03 1.61878925e+01 2.46317938e+03 7 -2.73151069e+03 -1.79110297e+03 2.58992250e+03 | -2.73151069e+03 -1.79110297e+03 2.58992250e+03 8 5.18367636e+02 4.68231891e+02 -9.62564732e+02 | 5.18367636e+02 4.68231891e+02 -9.62564732e+02 9 5.48486787e+02 1.04053661e+03 -8.24927928e+02 | 5.48486787e+02 1.04053661e+03 -8.24927928e+02 10 7.24759170e+03 1.18847106e+04 -8.31382359e+03 | 7.24759170e+03 1.18847106e+04 -8.31382359e+03 11 -1.73595974e+03 -1.02428122e+03 -2.48614636e+03 | -1.73595974e+03 -1.02428122e+03 -2.48614636e+03 12 3.63005564e+03 1.76670469e+03 5.80837472e+02 | 3.63005564e+03 1.76670469e+03 5.80837472e+02 13 1.31327171e+03 -3.80844455e+03 -5.00505472e+03 | 1.31327171e+03 -3.80844455e+03 -5.00505472e+03 14 -6.96352301e+03 6.60940520e+03 -4.92458819e+03 | -6.96352301e+03 6.60940520e+03 -4.92458819e+03 15 -2.01894589e+03 -1.46125683e+03 -3.29648106e+03 | -2.01894589e+03 -1.46125683e+03 -3.29648106e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pt (Configuration in file "config-Pt.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 389.48610168389763 V(r_1+c,...,r_N+c) = 389.48610168389763 V(r_1,...,r_N) = 389.48610168389763 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.11230868e+00 -5.30583302e+00 -3.50850267e+00 | -5.11230868e+00 -5.30583302e+00 -3.50850267e+00 1 2.79830400e+02 -2.40474025e+02 -5.78454676e+01 | 2.79830400e+02 -2.40474025e+02 -5.78454676e+01 2 -1.05920952e+02 3.14815736e+02 2.57723948e+02 | -1.05920952e+02 3.14815736e+02 2.57723948e+02 3 -5.16404572e+02 2.99214563e+02 -3.56265105e+02 | -5.16404572e+02 2.99214563e+02 -3.56265105e+02 4 1.18967449e+03 1.06449538e+03 1.42509138e+03 | 1.18967449e+03 1.06449538e+03 1.42509138e+03 5 -1.19883214e+03 -1.07493438e+03 -1.42127162e+03 | -1.19883214e+03 -1.07493438e+03 -1.42127162e+03 6 4.33176271e+02 -3.85458285e+02 3.67581353e+02 | 4.33176271e+02 -3.85458285e+02 3.67581353e+02 7 -1.72707163e+01 -5.33641055e+01 -1.41312186e+01 | -1.72707163e+01 -5.33641055e+01 -1.41312186e+01 8 -5.05170498e+00 -3.31923122e+00 1.07946319e-01 | -5.05170498e+00 -3.31923122e+00 1.07946319e-01 9 5.19836604e+01 -1.09357641e+01 -5.39617763e+01 | 5.19836604e+01 -1.09357641e+01 -5.39617763e+01 10 -1.16037682e+02 1.63466452e+02 -8.71275419e+01 | -1.16037682e+02 1.63466452e+02 -8.71275419e+01 11 -3.74511960e+01 2.33661674e+01 -1.79115684e+01 | -3.74511960e+01 2.33661674e+01 -1.79115684e+01 12 6.67687938e+01 -2.39911229e+01 -5.07102939e+01 | 6.67687938e+01 -2.39911229e+01 -5.07102939e+01 13 -8.81019678e+00 -4.46835383e-01 4.34730644e-01 | -8.81019678e+00 -4.46835383e-01 4.34730644e-01 14 1.21221155e+02 7.43059845e+01 1.28899431e+02 | 1.21221155e+02 7.43059845e+01 1.28899431e+02 15 -1.31763311e+02 -1.41434703e+02 -1.17105693e+02 | -1.31763311e+02 -1.41434703e+02 -1.17105693e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pu (Configuration in file "config-Pu.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 1208.3326227341354 V(r_1+c,...,r_N+c) = 1208.3326227341354 V(r_1,...,r_N) = 1208.3326227341365 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.63447689e+02 1.77031158e+02 1.71441857e+02 | 3.63447689e+02 1.77031158e+02 1.71441857e+02 1 -7.00088919e+02 5.71495635e+02 -4.96733064e+02 | -7.00088919e+02 5.71495635e+02 -4.96733064e+02 2 -3.14301366e+02 1.65874296e+02 1.37563348e+02 | -3.14301366e+02 1.65874296e+02 1.37563348e+02 3 -2.58756888e+02 1.44666710e+02 1.65561464e+02 | -2.58756888e+02 1.44666710e+02 1.65561464e+02 4 6.61450700e+02 -5.83964097e+02 8.12920477e+02 | 6.61450700e+02 -5.83964097e+02 8.12920477e+02 5 -2.51986113e+01 -1.89293957e+02 -6.43133777e-02 | -2.51986113e+01 -1.89293957e+02 -6.43133777e-02 6 6.78204163e-01 -5.74792002e+01 4.09687251e+02 | 6.78204163e-01 -5.74792002e+01 4.09687251e+02 7 -8.60448069e+02 -7.84647228e+02 6.06623230e+02 | -8.60448069e+02 -7.84647228e+02 6.06623230e+02 8 1.57228979e+02 2.46960322e+02 -4.62145801e+01 | 1.57228979e+02 2.46960322e+02 -4.62145801e+01 9 -1.37093529e+01 -2.88632162e+01 -1.25337707e+02 | -1.37093529e+01 -2.88632162e+01 -1.25337707e+02 10 -8.72992205e+01 2.79530869e+02 -1.50740119e+02 | -8.72992205e+01 2.79530869e+02 -1.50740119e+02 11 -2.58631737e+02 2.43448006e+02 -3.92776095e+02 | -2.58631737e+02 2.43448006e+02 -3.92776095e+02 12 4.18899567e+02 -3.50846325e+02 -3.34450431e+02 | 4.18899567e+02 -3.50846325e+02 -3.34450431e+02 13 7.22258330e+00 -3.92369553e+01 -6.00095013e+01 | 7.22258330e+00 -3.92369553e+01 -6.00095013e+01 14 1.00927360e+03 3.36103506e+02 -5.63296777e+02 | 1.00927360e+03 3.36103506e+02 -5.63296777e+02 15 -9.97671638e+01 -1.30779523e+02 -1.34175039e+02 | -9.97671638e+01 -1.30779523e+02 -1.34175039e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ra (Configuration in file "config-Ra.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 67409.76994067419 V(r_1+c,...,r_N+c) = 67409.76994067419 V(r_1,...,r_N) = 67409.76994067426 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 9.15010743e+03 3.43103056e+04 3.01845941e+03 | 9.15010743e+03 3.43103056e+04 3.01845941e+03 1 6.03515192e+04 7.24647603e+04 -5.50544400e+04 | 6.03515192e+04 7.24647603e+04 -5.50544400e+04 2 -4.21193415e+03 8.86622800e+03 5.96635689e+03 | -4.21193415e+03 8.86622800e+03 5.96635689e+03 3 -6.04298767e+03 1.36363736e+03 2.93026048e+03 | -6.04298767e+03 1.36363736e+03 2.93026048e+03 4 1.19750719e+04 -3.85999421e+04 1.33303653e+04 | 1.19750719e+04 -3.85999421e+04 1.33303653e+04 5 -2.44729556e+03 -8.66664824e+03 4.62496301e+03 | -2.44729556e+03 -8.66664824e+03 4.62496301e+03 6 -5.63007126e+04 -5.77856542e+04 7.14043948e+04 | -5.63007126e+04 -5.77856542e+04 7.14043948e+04 7 -2.72205516e+03 -2.52844218e+03 8.30335904e+03 | -2.72205516e+03 -2.52844218e+03 8.30335904e+03 8 4.70097994e+03 4.73089829e+03 5.08217821e+02 | 4.70097994e+03 4.73089829e+03 5.08217821e+02 9 6.16868516e+03 -1.12396330e+03 -1.67019641e+04 | 6.16868516e+03 -1.12396330e+03 -1.67019641e+04 10 -7.87826019e+03 1.59666352e+04 5.55083224e+03 | -7.87826019e+03 1.59666352e+04 5.55083224e+03 11 -9.13696054e+03 5.15507162e+03 -8.98925201e+03 | -9.13696054e+03 5.15507162e+03 -8.98925201e+03 12 2.21152927e+04 7.54869016e+03 6.48497256e+03 | 2.21152927e+04 7.54869016e+03 6.48497256e+03 13 -1.66137208e+03 -1.64659316e+04 -1.80917159e+04 | -1.66137208e+03 -1.64659316e+04 -1.80917159e+04 14 -1.41171276e+04 -1.42899642e+04 -1.21775212e+04 | -1.41171276e+04 -1.42899642e+04 -1.21775212e+04 15 -9.94295080e+03 -1.09456808e+04 -1.11072884e+04 | -9.94295080e+03 -1.09456808e+04 -1.11072884e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rb (Configuration in file "config-Rb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 21230.279832426928 V(r_1+c,...,r_N+c) = 21230.279832426928 V(r_1,...,r_N) = 21230.279832426928 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.44599166e+03 2.57187298e+03 2.55266876e+03 | 2.44599166e+03 2.57187298e+03 2.55266876e+03 1 -2.02230004e+03 3.27603076e+03 -7.95421669e+02 | -2.02230004e+03 3.27603076e+03 -7.95421669e+02 2 -2.31398524e+02 1.88201757e+03 9.83685416e+02 | -2.31398524e+02 1.88201757e+03 9.83685416e+02 3 -1.48712435e+04 5.29608871e+03 -8.24891022e+03 | -1.48712435e+04 5.29608871e+03 -8.24891022e+03 4 3.73822118e+03 9.70047654e+02 4.40242889e+03 | 3.73822118e+03 9.70047654e+02 4.40242889e+03 5 -4.15857138e+03 -6.27571489e+03 4.38716014e+02 | -4.15857138e+03 -6.27571489e+03 4.38716014e+02 6 9.69793268e+03 -7.29889872e+03 1.35017392e+04 | 9.69793268e+03 -7.29889872e+03 1.35017392e+04 7 -2.25427610e+03 -3.98755370e+03 1.02396244e+03 | -2.25427610e+03 -3.98755370e+03 1.02396244e+03 8 8.81165498e+02 1.52670960e+03 -6.06565382e+02 | 8.81165498e+02 1.52670960e+03 -6.06565382e+02 9 8.69558162e+01 4.72527102e+01 -1.00409754e+03 | 8.69558162e+01 4.72527102e+01 -1.00409754e+03 10 1.55065958e+03 3.50681276e+03 -1.42485081e+03 | 1.55065958e+03 3.50681276e+03 -1.42485081e+03 11 -6.52114441e+03 6.42839013e+03 -5.89943202e+03 | -6.52114441e+03 6.42839013e+03 -5.89943202e+03 12 5.87335975e+03 -7.38639789e+02 -6.17601640e+03 | 5.87335975e+03 -7.38639789e+02 -6.17601640e+03 13 2.05004327e+04 -2.50794910e+04 -2.02828801e+04 | 2.05004327e+04 -2.50794910e+04 -2.02828801e+04 14 -1.27793497e+04 1.98924553e+04 2.28045848e+04 | -1.27793497e+04 1.98924553e+04 2.28045848e+04 15 -1.93643516e+03 -2.01738005e+03 -1.26961135e+03 | -1.93643516e+03 -2.01738005e+03 -1.26961135e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Re (Configuration in file "config-Re.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 557.8961941944908 V(r_1+c,...,r_N+c) = 557.8961941944908 V(r_1,...,r_N) = 557.8961941944891 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.24560286e+01 1.12228375e+01 7.32703106e+00 | 1.24560286e+01 1.12228375e+01 7.32703106e+00 1 4.05248017e+02 -5.18526162e+01 1.80120717e+02 | 4.05248017e+02 -5.18526162e+01 1.80120717e+02 2 8.44921061e+02 7.37921871e+02 9.19294905e+02 | 8.44921061e+02 7.37921871e+02 9.19294905e+02 3 -1.03148091e+03 -5.95510947e+02 -9.62589892e+02 | -1.03148091e+03 -5.95510947e+02 -9.62589892e+02 4 3.37805570e+01 4.84817886e+00 3.03792525e+01 | 3.37805570e+01 4.84817886e+00 3.03792525e+01 5 6.13966365e+01 -1.05134885e+02 -3.67326105e+01 | 6.13966365e+01 -1.05134885e+02 -3.67326105e+01 6 -4.81123208e+01 -1.95836171e+02 3.17040906e+02 | -4.81123208e+01 -1.95836171e+02 3.17040906e+02 7 -4.83306138e+02 -4.23104453e+02 3.74226265e+02 | -4.83306138e+02 -4.23104453e+02 3.74226265e+02 8 2.40829989e+02 1.52569953e+02 1.01079892e+02 | 2.40829989e+02 1.52569953e+02 1.01079892e+02 9 -1.27575857e+02 -1.14831429e+02 -1.83026556e+02 | -1.27575857e+02 -1.14831429e+02 -1.83026556e+02 10 -2.62831201e+02 3.57288165e+02 -1.89001942e+02 | -2.62831201e+02 3.57288165e+02 -1.89001942e+02 11 -5.28498461e+01 1.87861211e+02 -2.80217190e+01 | -5.28498461e+01 1.87861211e+02 -2.80217190e+01 12 9.60859538e+01 -1.21003899e+01 3.63443099e+01 | 9.60859538e+01 -1.21003899e+01 3.63443099e+01 13 3.24800078e+02 -3.17233237e+02 -4.60530386e+02 | 3.24800078e+02 -3.17233237e+02 -4.60530386e+02 14 2.62471199e+02 6.64785040e+02 2.38642668e+02 | 2.62471199e+02 6.64785040e+02 2.38642668e+02 15 -2.75833245e+02 -3.00893129e+02 -3.44552840e+02 | -2.75833245e+02 -3.00893129e+02 -3.44552840e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rf (Configuration in file "config-Rf.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 1518.2446265357603 V(r_1+c,...,r_N+c) = 1518.2446265357603 V(r_1,...,r_N) = 1518.2446265357603 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.20137235e+02 3.82236067e+02 2.13548753e+02 | 4.20137235e+02 3.82236067e+02 2.13548753e+02 1 2.14019468e+02 4.73705283e+02 -6.95814261e+02 | 2.14019468e+02 4.73705283e+02 -6.95814261e+02 2 -1.24383328e+02 1.53879135e+02 1.29832546e+02 | -1.24383328e+02 1.53879135e+02 1.29832546e+02 3 -8.02432447e+02 6.39304460e+02 3.68080453e+02 | -8.02432447e+02 6.39304460e+02 3.68080453e+02 4 2.25939300e+02 -1.92512892e+02 1.61763809e+02 | 2.25939300e+02 -1.92512892e+02 1.61763809e+02 5 3.29016427e+02 -7.68697928e+02 6.37979509e+02 | 3.29016427e+02 -7.68697928e+02 6.37979509e+02 6 -3.90629267e+02 -4.23391804e+02 7.17368129e+02 | -3.90629267e+02 -4.23391804e+02 7.17368129e+02 7 -7.20936220e+02 -8.19909225e+02 4.71750536e+02 | -7.20936220e+02 -8.19909225e+02 4.71750536e+02 8 3.07260916e+02 3.56141392e+02 1.48244338e+02 | 3.07260916e+02 3.56141392e+02 1.48244338e+02 9 -5.19191004e+02 1.44319725e+02 -7.08050487e+02 | -5.19191004e+02 1.44319725e+02 -7.08050487e+02 10 -4.78697236e+01 3.80953442e+02 1.75367451e+02 | -4.78697236e+01 3.80953442e+02 1.75367451e+02 11 -1.86617748e+02 -1.47408930e+02 -1.85171515e+02 | -1.86617748e+02 -1.47408930e+02 -1.85171515e+02 12 2.10570680e+03 8.68742849e+02 1.25040708e+03 | 2.10570680e+03 8.68742849e+02 1.25040708e+03 13 -1.29719497e+03 -1.32170071e+03 -1.27150126e+03 | -1.29719497e+03 -1.32170071e+03 -1.27150126e+03 14 5.15319302e+02 2.91941908e+02 -1.39072248e+03 | 5.15319302e+02 2.91941908e+02 -1.39072248e+03 15 -2.81447395e+01 -1.76027749e+01 -2.30826008e+01 | -2.81447395e+01 -1.76027749e+01 -2.30826008e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rg (Configuration in file "config-Rg.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -70.11343328642667 V(r_1+c,...,r_N+c) = -70.11343328642667 V(r_1,...,r_N) = -70.11343328642663 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.71291261e+00 -2.52388270e+00 -4.60992555e+00 | -3.71291261e+00 -2.52388270e+00 -4.60992555e+00 1 5.09153563e+00 -1.93810811e+01 3.02934703e+00 | 5.09153563e+00 -1.93810811e+01 3.02934703e+00 2 -2.42993201e+00 1.08531125e+00 1.92249936e+00 | -2.42993201e+00 1.08531125e+00 1.92249936e+00 3 7.77597584e+00 -6.83454888e-01 -2.48560570e+00 | 7.77597584e+00 -6.83454888e-01 -2.48560570e+00 4 -4.63153321e+00 1.97699025e+00 -3.28695221e+00 | -4.63153321e+00 1.97699025e+00 -3.28695221e+00 5 3.41381868e+00 -3.03916976e+00 2.64688505e+01 | 3.41381868e+00 -3.03916976e+00 2.64688505e+01 6 1.82515327e+00 2.34508824e+00 -6.28300575e+00 | 1.82515327e+00 2.34508824e+00 -6.28300575e+00 7 3.30164118e+00 2.52496008e+00 -1.84849513e+00 | 3.30164118e+00 2.52496008e+00 -1.84849513e+00 8 -1.12130336e+00 -3.74031809e-01 -1.53884097e+00 | -1.12130336e+00 -3.74031809e-01 -1.53884097e+00 9 2.01016119e+01 -2.79091338e+01 -1.62845228e+01 | 2.01016119e+01 -2.79091338e+01 -1.62845228e+01 10 -2.25429980e+01 2.99308204e+01 1.59831079e+01 | -2.25429980e+01 2.99308204e+01 1.59831079e+01 11 3.27576401e+00 -2.38954347e+00 4.60166334e+00 | 3.27576401e+00 -2.38954347e+00 4.60166334e+00 12 -6.06125453e+00 3.37028863e+00 2.91107576e+00 | -6.06125453e+00 3.37028863e+00 2.91107576e+00 13 5.41333941e+00 -7.22091608e+00 -2.83273383e+01 | 5.41333941e+00 -7.22091608e+00 -2.83273383e+01 14 -1.39657572e+01 1.95362883e+01 5.96270324e+00 | -1.39657572e+01 1.95362883e+01 5.96270324e+00 15 4.26685113e+00 2.75146654e+00 3.78543923e+00 | 4.26685113e+00 2.75146654e+00 3.78543923e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rh (Configuration in file "config-Rh.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 148.86945467289183 V(r_1+c,...,r_N+c) = 148.86945467289183 V(r_1,...,r_N) = 148.86945467289183 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.04351113e-01 -3.92951781e-01 8.04052376e-01 | -7.04351113e-01 -3.92951781e-01 8.04052376e-01 1 7.03160363e+01 -9.53496630e+01 1.26452676e+02 | 7.03160363e+01 -9.53496630e+01 1.26452676e+02 2 1.42769041e+00 -5.32928857e+00 5.32797567e+00 | 1.42769041e+00 -5.32928857e+00 5.32797567e+00 3 -1.38710663e+01 2.31669457e+01 -1.33047646e+01 | -1.38710663e+01 2.31669457e+01 -1.33047646e+01 4 6.35021803e+01 7.23817618e+01 1.00964315e+02 | 6.35021803e+01 7.23817618e+01 1.00964315e+02 5 -2.35955541e+02 -2.80150736e+02 1.71643215e+02 | -2.35955541e+02 -2.80150736e+02 1.71643215e+02 6 3.20985778e+01 9.34121313e+00 3.83324801e+01 | 3.20985778e+01 9.34121313e+00 3.83324801e+01 7 -7.66336317e+01 -7.92415187e+01 2.81672510e+01 | -7.66336317e+01 -7.92415187e+01 2.81672510e+01 8 2.50549323e+02 2.34404213e+02 1.05633584e+02 | 2.50549323e+02 2.34404213e+02 1.05633584e+02 9 -2.40936386e+02 -1.71934610e+02 -2.08729075e+02 | -2.40936386e+02 -1.71934610e+02 -2.08729075e+02 10 -9.54256321e+01 1.02469047e+02 -5.63873402e+01 | -9.54256321e+01 1.02469047e+02 -5.63873402e+01 11 -1.71611739e+01 1.73940676e+01 -1.61100637e+01 | -1.71611739e+01 1.73940676e+01 -1.61100637e+01 12 4.11049877e+02 2.48947131e+02 -6.58257628e+01 | 4.11049877e+02 2.48947131e+02 -6.58257628e+01 13 -1.04627767e+01 -2.93591483e+02 -3.05486761e+02 | -1.04627767e+01 -2.93591483e+02 -3.05486761e+02 14 -1.34448998e+02 2.16986872e+02 8.81529608e+01 | -1.34448998e+02 2.16986872e+02 8.81529608e+01 15 -3.34412660e+00 8.98999100e-01 3.65257360e-01 | -3.34412660e+00 8.98999100e-01 3.65257360e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rn (Configuration in file "config-Rn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 3.1426059392745658 V(r_1+c,...,r_N+c) = 3.1426059392745658 V(r_1,...,r_N) = 3.142605939274566 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.76265742e+00 1.28732934e+00 1.81543079e+00 | 1.76265742e+00 1.28732934e+00 1.81543079e+00 1 -2.94258070e+00 -2.20834079e+00 -1.35915695e-02 | -2.94258070e+00 -2.20834079e+00 -1.35915695e-02 2 -1.73816009e-01 1.50918183e-01 1.82637416e-01 | -1.73816009e-01 1.50918183e-01 1.82637416e-01 3 -1.44014320e+00 8.48470768e-01 1.30900027e+00 | -1.44014320e+00 8.48470768e-01 1.30900027e+00 4 1.89164294e-01 5.85032391e-02 5.16821761e-02 | 1.89164294e-01 5.85032391e-02 5.16821761e-02 5 1.70866912e+00 -2.40136084e+00 8.72488150e-01 | 1.70866912e+00 -2.40136084e+00 8.72488150e-01 6 -6.01066574e-01 3.50043576e-01 1.07862093e+00 | -6.01066574e-01 3.50043576e-01 1.07862093e+00 7 -2.09778412e+00 -2.47542015e+00 2.06938164e+00 | -2.09778412e+00 -2.47542015e+00 2.06938164e+00 8 2.19601692e+00 1.95370606e+00 -1.12096903e+00 | 2.19601692e+00 1.95370606e+00 -1.12096903e+00 9 -3.33547005e+00 2.46609661e+00 -4.01015747e+00 | -3.33547005e+00 2.46609661e+00 -4.01015747e+00 10 6.13332444e-01 1.27908901e+00 5.90459288e-01 | 6.13332444e-01 1.27908901e+00 5.90459288e-01 11 -7.96135309e-01 -4.91927090e-01 -1.24501442e+00 | -7.96135309e-01 -4.91927090e-01 -1.24501442e+00 12 3.63985582e+00 -2.93165372e+00 2.50902757e+00 | 3.63985582e+00 -2.93165372e+00 2.50902757e+00 13 5.61156363e-01 -9.37764615e-02 -1.48827176e-01 | 5.61156363e-01 -9.37764615e-02 -1.48827176e-01 14 2.40651632e+00 3.70696053e+00 -2.34997430e+00 | 2.40651632e+00 3.70696053e+00 -2.34997430e+00 15 -1.69037273e+00 -1.49863827e+00 -1.59019426e+00 | -1.69037273e+00 -1.49863827e+00 -1.59019426e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ru (Configuration in file "config-Ru.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 275.4168337892293 V(r_1+c,...,r_N+c) = 275.4168337892293 V(r_1,...,r_N) = 275.41683378922943 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.11535426e+01 2.93537257e+01 5.80528676e+00 | 1.11535426e+01 2.93537257e+01 5.80528676e+00 1 3.82813168e+02 2.24268482e+02 -3.83409339e+02 | 3.82813168e+02 2.24268482e+02 -3.83409339e+02 2 -9.43399487e+01 1.55283768e+02 1.13637053e+02 | -9.43399487e+01 1.55283768e+02 1.13637053e+02 3 -1.63072550e+02 7.44601993e+01 -9.60473730e+01 | -1.63072550e+02 7.44601993e+01 -9.60473730e+01 4 9.96916046e+01 -9.43288046e+01 9.10207988e+01 | 9.96916046e+01 -9.43288046e+01 9.10207988e+01 5 1.76499557e+02 -2.54437679e+02 2.33490475e+02 | 1.76499557e+02 -2.54437679e+02 2.33490475e+02 6 -1.52649906e+02 -2.67208312e+02 3.88289080e+02 | -1.52649906e+02 -2.67208312e+02 3.88289080e+02 7 -8.48997137e+01 -1.10478189e+02 -3.90630079e+01 | -8.48997137e+01 -1.10478189e+02 -3.90630079e+01 8 1.95131012e+02 1.33977623e+02 1.20414746e+02 | 1.95131012e+02 1.33977623e+02 1.20414746e+02 9 -1.29705585e+02 -1.82731979e+02 -1.87308690e+02 | -1.29705585e+02 -1.82731979e+02 -1.87308690e+02 10 -6.63535103e+01 7.06035715e+01 4.00928130e+01 | -6.63535103e+01 7.06035715e+01 4.00928130e+01 11 -9.08361042e+00 -3.28012099e+00 -7.34702025e+00 | -9.08361042e+00 -3.28012099e+00 -7.34702025e+00 12 2.16164533e+02 1.47723281e+02 8.69914162e+01 | 2.16164533e+02 1.47723281e+02 8.69914162e+01 13 -8.27940445e+01 -1.71148637e+02 -2.24275956e+02 | -8.27940445e+01 -1.71148637e+02 -2.24275956e+02 14 -2.38620425e+02 2.99752476e+02 -9.04143503e+01 | -2.38620425e+02 2.99752476e+02 -9.04143503e+01 15 -5.99341236e+01 -5.18094026e+01 -5.18759317e+01 | -5.99341236e+01 -5.18094026e+01 -5.18759317e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = S (Configuration in file "config-S.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -83.95753484840506 V(r_1+c,...,r_N+c) = -83.95753484840506 V(r_1,...,r_N) = -83.95753484840506 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.47574483e+00 -4.55408795e+00 -3.89568760e+00 | -4.47574483e+00 -4.55408795e+00 -3.89568760e+00 1 -4.08644453e+00 -1.40701711e+00 -5.14264872e+00 | -4.08644453e+00 -1.40701711e+00 -5.14264872e+00 2 2.75910313e+00 -5.26196594e+00 -5.85721152e+00 | 2.75910313e+00 -5.26196594e+00 -5.85721152e+00 3 1.13103939e+01 -2.53893104e+00 -3.69368498e+00 | 1.13103939e+01 -2.53893104e+00 -3.69368498e+00 4 -4.45386995e+00 1.95830963e+00 -4.60652285e+00 | -4.45386995e+00 1.95830963e+00 -4.60652285e+00 5 -1.73106508e+00 8.42764986e+00 -3.05000638e+00 | -1.73106508e+00 8.42764986e+00 -3.05000638e+00 6 8.20305742e-01 2.16693624e+00 -1.07941000e+01 | 8.20305742e-01 2.16693624e+00 -1.07941000e+01 7 6.82343417e+00 7.68272817e+00 -1.21221813e+00 | 6.82343417e+00 7.68272817e+00 -1.21221813e+00 8 -6.80813153e+00 -6.62949059e+00 1.74183609e+00 | -6.80813153e+00 -6.62949059e+00 1.74183609e+00 9 -2.07375246e+00 -2.65732722e+00 1.28012335e+01 | -2.07375246e+00 -2.65732722e+00 1.28012335e+01 10 2.50878961e+00 -1.29316735e+01 2.31416715e+00 | 2.50878961e+00 -1.29316735e+01 2.31416715e+00 11 7.37587040e+00 -2.15399699e+00 7.81278401e+00 | 7.37587040e+00 -2.15399699e+00 7.81278401e+00 12 -1.20756731e+01 2.29122367e+00 2.22478933e+00 | -1.20756731e+01 2.29122367e+00 2.22478933e+00 13 -2.52706903e+00 5.03451223e+00 6.06384043e+00 | -2.52706903e+00 5.03451223e+00 6.06384043e+00 14 2.54331550e+00 6.79879362e+00 2.22875481e+00 | 2.54331550e+00 6.79879362e+00 2.22875481e+00 15 4.09053801e+00 3.77433690e+00 3.06467482e+00 | 4.09053801e+00 3.77433690e+00 3.06467482e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sb (Configuration in file "config-Sb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 269.00206333505287 V(r_1+c,...,r_N+c) = 269.00206333505287 V(r_1,...,r_N) = 269.00206333505287 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.46158192e+02 5.17730935e+02 5.58111966e+02 | 5.46158192e+02 5.17730935e+02 5.58111966e+02 1 -5.76523760e+02 -4.82227837e+02 -6.02448127e+02 | -5.76523760e+02 -4.82227837e+02 -6.02448127e+02 2 7.92482878e+01 1.26626557e+02 1.21119831e+02 | 7.92482878e+01 1.26626557e+02 1.21119831e+02 3 -2.86933642e+02 8.36463152e+01 -2.61363061e+02 | -2.86933642e+02 8.36463152e+01 -2.61363061e+02 4 4.48011203e+02 5.81634226e+02 4.42692017e+02 | 4.48011203e+02 5.81634226e+02 4.42692017e+02 5 -4.31084312e+02 -6.16100589e+02 -4.27635476e+02 | -4.31084312e+02 -6.16100589e+02 -4.27635476e+02 6 1.57168985e+02 -1.81893647e+02 2.67837311e+02 | 1.57168985e+02 -1.81893647e+02 2.67837311e+02 7 -5.17230703e+01 -7.18647279e+01 1.30771095e+01 | -5.17230703e+01 -7.18647279e+01 1.30771095e+01 8 -9.15156634e-01 -2.02057236e+00 7.29161584e+00 | -9.15156634e-01 -2.02057236e+00 7.29161584e+00 9 7.23193947e+00 -5.09588337e+00 -1.80870080e+01 | 7.23193947e+00 -5.09588337e+00 -1.80870080e+01 10 1.10226703e+02 1.32091880e+02 4.86589556e+01 | 1.10226703e+02 1.32091880e+02 4.86589556e+01 11 -7.95613052e+01 -7.61934606e+01 -9.27495535e+01 | -7.95613052e+01 -7.61934606e+01 -9.27495535e+01 12 -6.43588852e-01 2.47367797e+00 1.21828014e+01 | -6.43588852e-01 2.47367797e+00 1.21828014e+01 13 1.49050760e+00 9.35549998e-01 3.45174394e+00 | 1.49050760e+00 9.35549998e-01 3.45174394e+00 14 1.56155023e+02 8.63752118e+01 4.17880489e+01 | 1.56155023e+02 8.63752118e+01 4.17880489e+01 15 -7.83060045e+01 -9.61176356e+01 -1.13928175e+02 | -7.83060045e+01 -9.61176356e+01 -1.13928175e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sc (Configuration in file "config-Sc.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 2140.248959903136 V(r_1+c,...,r_N+c) = 2140.248959903136 V(r_1,...,r_N) = 2140.2489599031437 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.07856562e+01 3.92474595e+01 1.22331971e+02 | 3.07856562e+01 3.92474595e+01 1.22331971e+02 1 2.60912041e+03 1.91402358e+03 -1.58288564e+03 | 2.60912041e+03 1.91402358e+03 -1.58288564e+03 2 3.28563551e+01 1.38960539e+02 1.74569574e+02 | 3.28563551e+01 1.38960539e+02 1.74569574e+02 3 -9.33664173e+02 -3.08319091e+02 2.36626409e+02 | -9.33664173e+02 -3.08319091e+02 2.36626409e+02 4 3.27084068e+02 8.05470889e+01 2.37910221e+02 | 3.27084068e+02 8.05470889e+01 2.37910221e+02 5 2.94745551e+02 -9.04099918e+02 -1.56577823e+02 | 2.94745551e+02 -9.04099918e+02 -1.56577823e+02 6 -2.30651956e+03 -1.11085346e+03 2.80470302e+03 | -2.30651956e+03 -1.11085346e+03 2.80470302e+03 7 -6.71325091e+02 -6.41433029e+02 -1.85016389e+02 | -6.71325091e+02 -6.41433029e+02 -1.85016389e+02 8 2.68788183e+02 1.77199693e+02 -8.11541247e+01 | 2.68788183e+02 1.77199693e+02 -8.11541247e+01 9 -1.23309012e+02 1.89307115e+02 -3.36747326e+02 | -1.23309012e+02 1.89307115e+02 -3.36747326e+02 10 3.61258047e+02 7.69433938e+02 -5.28728266e+02 | 3.61258047e+02 7.69433938e+02 -5.28728266e+02 11 -6.35836821e+01 2.01585316e+02 -1.32968297e+02 | -6.35836821e+01 2.01585316e+02 -1.32968297e+02 12 8.92208245e+02 3.79182726e+02 7.20818230e+02 | 8.92208245e+02 3.79182726e+02 7.20818230e+02 13 -3.95803845e+02 -8.52023367e+02 -8.78709375e+02 | -3.95803845e+02 -8.52023367e+02 -8.78709375e+02 14 8.52815106e+02 8.14550929e+02 4.92158449e+02 | 8.52815106e+02 8.14550929e+02 4.92158449e+02 15 -1.17545626e+03 -8.87309518e+02 -9.06330633e+02 | -1.17545626e+03 -8.87309518e+02 -9.06330633e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Se (Configuration in file "config-Se.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -107.5986329972056 V(r_1+c,...,r_N+c) = -107.5986329972056 V(r_1,...,r_N) = -107.59863299720554 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.39510781e+01 2.03592017e+01 1.99339271e+01 | 1.39510781e+01 2.03592017e+01 1.99339271e+01 1 -2.48664997e+01 -3.02665978e+01 -2.55205997e+01 | -2.48664997e+01 -3.02665978e+01 -2.55205997e+01 2 4.36578691e+00 -6.85478846e+00 -7.43653627e+00 | 4.36578691e+00 -6.85478846e+00 -7.43653627e+00 3 1.01418128e+01 -2.93788435e+00 -1.87297815e+00 | 1.01418128e+01 -2.93788435e+00 -1.87297815e+00 4 -8.57354665e+00 3.11380150e+00 -7.59948871e+00 | -8.57354665e+00 3.11380150e+00 -7.59948871e+00 5 4.09545644e+00 6.35872499e+00 3.01279684e+00 | 4.09545644e+00 6.35872499e+00 3.01279684e+00 6 2.67945284e+00 2.73221274e+00 -1.22179020e+01 | 2.67945284e+00 2.73221274e+00 -1.22179020e+01 7 6.93884315e+00 6.36119053e+00 -1.98129068e+00 | 6.93884315e+00 6.36119053e+00 -1.98129068e+00 8 -6.10287675e+00 -6.06288272e+00 2.19111651e+00 | -6.10287675e+00 -6.06288272e+00 2.19111651e+00 9 -1.67445811e+00 -1.23682187e+00 1.04411399e+01 | -1.67445811e+00 -1.23682187e+00 1.04411399e+01 10 4.33554969e+00 -9.90770416e+00 3.55414036e+00 | 4.33554969e+00 -9.90770416e+00 3.55414036e+00 11 6.05068079e+00 -2.52677189e+00 5.94146084e+00 | 6.05068079e+00 -2.52677189e+00 5.94146084e+00 12 -1.05099706e+01 2.18698381e+00 3.85181671e+00 | -1.05099706e+01 2.18698381e+00 3.85181671e+00 13 -4.14042223e+00 6.29069525e+00 6.90129421e+00 | -4.14042223e+00 6.29069525e+00 6.90129421e+00 14 -2.03614734e+00 8.21929618e+00 -3.11026041e+00 | -2.03614734e+00 8.21929618e+00 -3.11026041e+00 15 5.34526057e+00 4.17134454e+00 3.91136350e+00 | 5.34526057e+00 4.17134454e+00 3.91136350e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sg (Configuration in file "config-Sg.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 15.889584005192457 V(r_1+c,...,r_N+c) = 15.889584005192457 V(r_1,...,r_N) = 15.889584005192457 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.82801531e+01 4.09328238e+01 5.40441730e+01 | 4.82801531e+01 4.09328238e+01 5.40441730e+01 1 1.59973599e+02 -2.50160122e+02 1.60915112e+02 | 1.59973599e+02 -2.50160122e+02 1.60915112e+02 2 4.07742062e+01 1.12598244e+02 1.13265722e+02 | 4.07742062e+01 1.12598244e+02 1.13265722e+02 3 -2.19878787e+02 -6.73410670e+00 -1.29990734e+02 | -2.19878787e+02 -6.73410670e+00 -1.29990734e+02 4 1.56661740e+01 3.77133124e+01 2.47209880e+01 | 1.56661740e+01 3.77133124e+01 2.47209880e+01 5 3.39638592e+01 -7.37925794e+01 4.33807307e+01 | 3.39638592e+01 -7.37925794e+01 4.33807307e+01 6 1.10088819e+02 -1.33727902e+02 1.24947313e+02 | 1.10088819e+02 -1.33727902e+02 1.24947313e+02 7 -1.18624520e+02 -1.23608947e+02 9.16795397e+01 | -1.18624520e+02 -1.23608947e+02 9.16795397e+01 8 5.51214244e+01 4.92084442e+01 -3.57819725e+01 | 5.51214244e+01 4.92084442e+01 -3.57819725e+01 9 2.49451889e+02 -5.32610824e+01 -4.08493502e+02 | 2.49451889e+02 -5.32610824e+01 -4.08493502e+02 10 -1.89871872e+02 5.81394176e+02 1.27053466e+02 | -1.89871872e+02 5.81394176e+02 1.27053466e+02 11 -2.28045737e+02 -1.46293418e+02 -1.71396368e+02 | -2.28045737e+02 -1.46293418e+02 -1.71396368e+02 12 9.17530932e+01 -4.24211128e+01 6.23207057e+01 | 9.17530932e+01 -4.24211128e+01 6.23207057e+01 13 9.81389487e+01 -1.65843774e+02 -1.71916270e+02 | 9.81389487e+01 -1.65843774e+02 -1.71916270e+02 14 -1.34511077e+02 1.76535206e+02 1.36912651e+02 | -1.34511077e+02 1.76535206e+02 1.36912651e+02 15 -1.22801745e+01 -2.53916202e+00 -2.16615543e+01 | -1.22801745e+01 -2.53916202e+00 -2.16615543e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Si (Configuration in file "config-Si.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -82.2773371492604 V(r_1+c,...,r_N+c) = -82.2773371492604 V(r_1,...,r_N) = -82.27733714926032 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.06164380e+00 -4.16731137e+00 -2.96222719e+00 | -4.06164380e+00 -4.16731137e+00 -2.96222719e+00 1 -2.32744292e+00 -2.02515217e+00 -4.79992798e+00 | -2.32744292e+00 -2.02515217e+00 -4.79992798e+00 2 2.40800077e+00 -6.32357125e+00 -7.20103216e+00 | 2.40800077e+00 -6.32357125e+00 -7.20103216e+00 3 9.83097048e+00 -6.11408751e-01 -1.96455657e+00 | 9.83097048e+00 -6.11408751e-01 -1.96455657e+00 4 -7.35948345e+00 1.58397902e+00 -5.94027548e+00 | -7.35948345e+00 1.58397902e+00 -5.94027548e+00 5 1.43816792e+00 7.72551155e+00 -3.91472186e+00 | 1.43816792e+00 7.72551155e+00 -3.91472186e+00 6 -2.77128686e-01 5.27497279e+00 -6.40427723e+00 | -2.77128686e-01 5.27497279e+00 -6.40427723e+00 7 3.89646531e+00 4.05286469e+00 -1.12682363e+00 | 3.89646531e+00 4.05286469e+00 -1.12682363e+00 8 2.89267381e+01 3.43935442e+01 3.15446075e+01 | 2.89267381e+01 3.43935442e+01 3.15446075e+01 9 -2.78535680e+01 -3.16278044e+01 -2.56784861e+01 | -2.78535680e+01 -3.16278044e+01 -2.56784861e+01 10 4.70260529e+00 -1.10031650e+01 2.92077760e+00 | 4.70260529e+00 -1.10031650e+01 2.92077760e+00 11 5.13733023e+00 -2.28526032e+00 4.75028890e+00 | 5.13733023e+00 -2.28526032e+00 4.75028890e+00 12 -1.04387633e+01 2.54481829e+00 3.14357587e+00 | -1.04387633e+01 2.54481829e+00 3.14357587e+00 13 9.22881208e+00 -1.20122985e+01 -8.38732857e+00 | 9.22881208e+00 -1.20122985e+01 -8.38732857e+00 14 -1.84933213e+01 9.48028597e+00 2.33065412e+01 | -1.84933213e+01 9.48028597e+00 2.33065412e+01 15 5.24226125e+00 4.99999520e+00 2.71386567e+00 | 5.24226125e+00 4.99999520e+00 2.71386567e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sm (Configuration in file "config-Sm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 4281.675332534317 V(r_1+c,...,r_N+c) = 4281.675332534317 V(r_1,...,r_N) = 4281.675332534317 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.05330120e+01 4.40238340e+01 5.57549070e+01 | 5.05330120e+01 4.40238340e+01 5.57549070e+01 1 1.78340463e+03 1.16913498e+03 9.58280246e+02 | 1.78340463e+03 1.16913498e+03 9.58280246e+02 2 -3.35202819e+02 9.24692792e+02 1.09336044e+03 | -3.35202819e+02 9.24692792e+02 1.09336044e+03 3 -1.37426720e+03 -6.14385582e+02 5.84411566e+02 | -1.37426720e+03 -6.14385582e+02 5.84411566e+02 4 1.38094248e+03 1.07798156e+03 1.91311371e+03 | 1.38094248e+03 1.07798156e+03 1.91311371e+03 5 -5.29647660e+02 -2.60664547e+03 -3.45337479e+02 | -5.29647660e+02 -2.60664547e+03 -3.45337479e+02 6 1.60368301e+03 1.73941252e+03 3.07066589e+03 | 1.60368301e+03 1.73941252e+03 3.07066589e+03 7 -2.60454060e+03 -2.64912165e+03 -1.81646025e+03 | -2.60454060e+03 -2.64912165e+03 -1.81646025e+03 8 4.64958972e+02 5.06429868e+02 -1.61886589e+02 | 4.64958972e+02 5.06429868e+02 -1.61886589e+02 9 -7.12291131e+01 2.24877181e+02 -5.94341692e+02 | -7.12291131e+01 2.24877181e+02 -5.94341692e+02 10 9.54436702e+02 1.72005583e+03 -2.69525860e+02 | 9.54436702e+02 1.72005583e+03 -2.69525860e+02 11 -7.20956170e+02 -4.34192511e+02 -1.12146144e+03 | -7.20956170e+02 -4.34192511e+02 -1.12146144e+03 12 1.50552802e+03 9.18264840e+02 2.18420092e+02 | 1.50552802e+03 9.18264840e+02 2.18420092e+02 13 -5.71199292e+02 -1.06383576e+03 -9.19428269e+02 | -5.71199292e+02 -1.06383576e+03 -9.19428269e+02 14 -1.36897326e+03 -7.94954281e+02 -2.40165379e+03 | -1.36897326e+03 -7.94954281e+02 -2.40165379e+03 15 -1.67470729e+02 -1.61738150e+02 -2.63911480e+02 | -1.67470729e+02 -1.61738150e+02 -2.63911480e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sn (Configuration in file "config-Sn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.527843606188665 V(r_1+c,...,r_N+c) = -0.527843606188665 V(r_1,...,r_N) = -0.527843606188665 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.59202849e+01 5.75690655e+01 4.08328442e+01 | 8.59202849e+01 5.75690655e+01 4.08328442e+01 1 -5.51457166e+01 -1.07980363e+02 -4.30765733e+01 | -5.51457166e+01 -1.07980363e+02 -4.30765733e+01 2 -9.24280228e+01 2.75236292e+01 2.30964124e+01 | -9.24280228e+01 2.75236292e+01 2.30964124e+01 3 -4.51558141e+01 5.11073228e+01 7.08163933e+00 | -4.51558141e+01 5.11073228e+01 7.08163933e+00 4 2.27792696e+01 -2.00903166e+01 1.73199128e+01 | 2.27792696e+01 -2.00903166e+01 1.73199128e+01 5 3.75115130e+01 -2.88029939e+01 9.77805713e+00 | 3.75115130e+01 -2.88029939e+01 9.77805713e+00 6 5.85413756e+01 4.53462576e+01 8.67886074e+01 | 5.85413756e+01 4.53462576e+01 8.67886074e+01 7 -1.18185077e+02 -1.18772300e+02 2.28522633e+01 | -1.18185077e+02 -1.18772300e+02 2.28522633e+01 8 3.07388732e+01 3.49884374e+01 -4.62972101e+01 | 3.07388732e+01 3.49884374e+01 -4.62972101e+01 9 3.25852314e+01 -3.19797672e+00 -2.12190651e+01 | 3.25852314e+01 -3.19797672e+00 -2.12190651e+01 10 6.32774876e-01 2.05127947e+01 1.11102289e+01 | 6.32774876e-01 2.05127947e+01 1.11102289e+01 11 -1.48685826e+01 -3.54152653e+00 -2.62473872e+00 | -1.48685826e+01 -3.54152653e+00 -2.62473872e+00 12 3.48027040e+01 4.03798848e+01 3.46253943e+01 | 3.48027040e+01 4.03798848e+01 3.46253943e+01 13 -4.25616668e+01 -3.41459803e+01 -2.84822955e+01 | -4.25616668e+01 -3.41459803e+01 -2.84822955e+01 14 6.85596330e+01 4.24596024e+01 -1.07554784e+02 | 6.85596330e+01 4.24596024e+01 -1.07554784e+02 15 -3.72677935e+00 -3.35553733e+00 -4.23069257e+00 | -3.72677935e+00 -3.35553733e+00 -4.23069257e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sr (Configuration in file "config-Sr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 655.0351848647357 V(r_1+c,...,r_N+c) = 655.0351848647357 V(r_1,...,r_N) = 655.0351848647357 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.25650826e+01 8.67102770e+01 7.16206447e+01 | 3.25650826e+01 8.67102770e+01 7.16206447e+01 1 -2.69394065e+02 -4.24515448e+01 1.66256990e+01 | -2.69394065e+02 -4.24515448e+01 1.66256990e+01 2 5.33951930e+01 1.18608784e+02 1.03751372e+02 | 5.33951930e+01 1.18608784e+02 1.03751372e+02 3 -4.02056193e+02 1.55136090e+02 2.67037879e+02 | -4.02056193e+02 1.55136090e+02 2.67037879e+02 4 2.00608424e+02 -1.38531370e+02 1.80009405e+02 | 2.00608424e+02 -1.38531370e+02 1.80009405e+02 5 5.68327332e+01 -9.45685961e+01 4.36203271e+01 | 5.68327332e+01 -9.45685961e+01 4.36203271e+01 6 -8.89765152e+01 -5.50510155e+01 1.32029436e+02 | -8.89765152e+01 -5.50510155e+01 1.32029436e+02 7 -8.25917701e+01 -1.09814869e+02 9.25968155e+01 | -8.25917701e+01 -1.09814869e+02 9.25968155e+01 8 2.20855971e+02 3.10517429e+02 -1.82258861e+02 | 2.20855971e+02 3.10517429e+02 -1.82258861e+02 9 7.78438240e+01 -1.24961808e+01 -1.16002797e+02 | 7.78438240e+01 -1.24961808e+01 -1.16002797e+02 10 -4.99584318e+00 1.48748126e+02 1.21031781e+01 | -4.99584318e+00 1.48748126e+02 1.21031781e+01 11 -4.23336452e+02 3.07105245e+02 -5.24066136e+02 | -4.23336452e+02 3.07105245e+02 -5.24066136e+02 12 1.18708078e+02 -6.24016798e+01 -4.21615555e+01 | 1.18708078e+02 -6.24016798e+01 -4.21615555e+01 13 -1.75436801e+01 -4.08488425e+01 -5.94289960e+01 | -1.75436801e+01 -4.08488425e+01 -5.94289960e+01 14 5.69584142e+02 -4.95127915e+02 5.92578981e+01 | 5.69584142e+02 -4.95127915e+02 5.92578981e+01 15 -4.14989305e+01 -7.55339377e+01 -5.47343080e+01 | -4.14989305e+01 -7.55339377e+01 -5.47343080e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 4687.729066496134 V(r_1+c,...,r_N+c) = 4687.729066496134 V(r_1,...,r_N) = 4687.7290664961265 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.98877374e+02 2.89923878e+02 2.30159305e+02 | 5.98877374e+02 2.89923878e+02 2.30159305e+02 1 -1.33464024e+03 1.70834378e+03 1.38982095e+03 | -1.33464024e+03 1.70834378e+03 1.38982095e+03 2 -3.89851937e+02 1.59846300e+02 1.30513999e+02 | -3.89851937e+02 1.59846300e+02 1.30513999e+02 3 -1.64567254e+03 -9.81775756e+02 1.41885062e+03 | -1.64567254e+03 -9.81775756e+02 1.41885062e+03 4 2.24572499e+03 1.45315177e+03 2.15378723e+03 | 2.24572499e+03 1.45315177e+03 2.15378723e+03 5 -1.94413793e+03 -2.72147909e+03 -1.15003804e+03 | -1.94413793e+03 -2.72147909e+03 -1.15003804e+03 6 2.11161312e+03 2.18400197e+03 3.08710219e+03 | 2.11161312e+03 2.18400197e+03 3.08710219e+03 7 -2.41820230e+03 -2.41650861e+03 -2.61722660e+03 | -2.41820230e+03 -2.41650861e+03 -2.61722660e+03 8 2.89998240e+02 2.86390260e+02 4.97195580e+01 | 2.89998240e+02 2.86390260e+02 4.97195580e+01 9 3.13318338e+03 3.45556491e+03 -3.97585626e+03 | 3.13318338e+03 3.45556491e+03 -3.97585626e+03 10 9.66781120e+02 2.02971950e+03 -9.42167870e+02 | 9.66781120e+02 2.02971950e+03 -9.42167870e+02 11 -6.09559551e+02 3.08099968e+02 -5.71187989e+02 | -6.09559551e+02 3.08099968e+02 -5.71187989e+02 12 2.60622866e+03 -8.07755106e+02 -1.04365620e+03 | 2.60622866e+03 -8.07755106e+02 -1.04365620e+03 13 1.39117896e+01 -7.87445765e+02 -6.39113928e+02 | 1.39117896e+01 -7.87445765e+02 -6.39113928e+02 14 -2.46985666e+03 -3.06912420e+03 3.48042612e+03 | -2.46985666e+03 -3.06912420e+03 3.48042612e+03 15 -1.15439752e+03 -1.09095381e+03 -1.00113307e+03 | -1.15439752e+03 -1.09095381e+03 -1.00113307e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tb (Configuration in file "config-Tb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 6885.173067455579 V(r_1+c,...,r_N+c) = 6885.173067455579 V(r_1,...,r_N) = 6885.173067455572 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.49533391e+02 8.45864055e+02 1.15665896e+03 | 8.49533391e+02 8.45864055e+02 1.15665896e+03 1 4.00274990e+03 1.27424714e+03 -2.43191314e+03 | 4.00274990e+03 1.27424714e+03 -2.43191314e+03 2 -4.74198882e+02 7.66605036e+02 1.21550180e+03 | -4.74198882e+02 7.66605036e+02 1.21550180e+03 3 -1.39009917e+03 -8.09074840e+01 2.99609263e+02 | -1.39009917e+03 -8.09074840e+01 2.99609263e+02 4 5.58553663e+02 -1.71631927e+02 5.15300214e+02 | 5.58553663e+02 -1.71631927e+02 5.15300214e+02 5 -8.35313566e+02 -2.15398585e+03 1.60659662e+03 | -8.35313566e+02 -2.15398585e+03 1.60659662e+03 6 -4.75585999e+03 -5.12908961e+03 5.61231208e+03 | -4.75585999e+03 -5.12908961e+03 5.61231208e+03 7 -7.70129027e+02 -9.45625224e+02 7.01023983e+02 | -7.70129027e+02 -9.45625224e+02 7.01023983e+02 8 3.07218747e+03 2.06329051e+03 -1.74122147e+03 | 3.07218747e+03 2.06329051e+03 -1.74122147e+03 9 -4.62988240e+02 3.14628558e+02 -1.23619978e+03 | -4.62988240e+02 3.14628558e+02 -1.23619978e+03 10 -1.71593398e+03 2.58542464e+03 -2.28814536e+03 | -1.71593398e+03 2.58542464e+03 -2.28814536e+03 11 -1.44139664e+03 1.61992752e+03 -1.91751491e+03 | -1.44139664e+03 1.61992752e+03 -1.91751491e+03 12 2.37907770e+03 1.07199889e+03 -8.54837337e+02 | 2.37907770e+03 1.07199889e+03 -8.54837337e+02 13 1.56369870e+02 -8.61401663e+02 -9.00977431e+02 | 1.56369870e+02 -8.61401663e+02 -9.00977431e+02 14 2.16398893e+03 2.76114316e+02 1.71014600e+03 | 2.16398893e+03 2.76114316e+02 1.71014600e+03 15 -1.33654143e+03 -1.47545891e+03 -1.44633951e+03 | -1.33654143e+03 -1.47545891e+03 -1.44633951e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tc (Configuration in file "config-Tc.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 121.0353245706701 V(r_1+c,...,r_N+c) = 121.0353245706701 V(r_1,...,r_N) = 121.03532457067111 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.10212836e+01 7.98703138e+00 1.06782411e+01 | 1.10212836e+01 7.98703138e+00 1.06782411e+01 1 3.16951704e+02 4.64981600e+02 -1.71259717e+02 | 3.16951704e+02 4.64981600e+02 -1.71259717e+02 2 2.13175005e+02 1.89087027e+02 2.14097535e+02 | 2.13175005e+02 1.89087027e+02 2.14097535e+02 3 -3.28098021e+02 -2.36561812e+02 -1.06101853e+02 | -3.28098021e+02 -2.36561812e+02 -1.06101853e+02 4 1.79864393e+02 1.22521710e+02 1.55499722e+02 | 1.79864393e+02 1.22521710e+02 1.55499722e+02 5 -1.14599834e+02 -2.12085964e+02 -1.65623786e+02 | -1.14599834e+02 -2.12085964e+02 -1.65623786e+02 6 -2.97749515e+02 -2.35759484e+02 4.22217979e+02 | -2.97749515e+02 -2.35759484e+02 4.22217979e+02 7 -1.43950340e+01 -1.04589570e+01 -9.75067759e+00 | -1.43950340e+01 -1.04589570e+01 -9.75067759e+00 8 3.75060491e+01 4.06290974e+01 3.49707443e+01 | 3.75060491e+01 4.06290974e+01 3.49707443e+01 9 -2.41930132e+01 -3.51178848e+01 -4.79756252e+01 | -2.41930132e+01 -3.51178848e+01 -4.79756252e+01 10 7.84777344e+01 1.12913807e+02 -9.99806718e+01 | 7.84777344e+01 1.12913807e+02 -9.99806718e+01 11 -1.38182250e+01 -1.20581783e+01 -1.21673119e+01 | -1.38182250e+01 -1.20581783e+01 -1.21673119e+01 12 1.10870131e+02 -6.87617717e+01 -9.87525665e+01 | 1.10870131e+02 -6.87617717e+01 -9.87525665e+01 13 1.32368131e+01 4.47384326e+00 5.95460799e+00 | 1.32368131e+01 4.47384326e+00 5.95460799e+00 14 -1.16171923e+02 -8.84916529e+01 -7.87534861e+01 | -1.16171923e+02 -8.84916529e+01 -7.87534861e+01 15 -5.20775468e+01 -4.32984122e+01 -5.30531351e+01 | -5.20775468e+01 -4.32984122e+01 -5.30531351e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Te (Configuration in file "config-Te.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 170.74009518476558 V(r_1+c,...,r_N+c) = 170.74009518476558 V(r_1,...,r_N) = 170.74009518476583 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.07579590e+02 7.58266854e+01 8.32773671e+01 | 1.07579590e+02 7.58266854e+01 8.32773671e+01 1 6.05112666e+01 -2.26164521e+02 -2.32835245e+02 | 6.05112666e+01 -2.26164521e+02 -2.32835245e+02 2 -1.58925710e+02 1.25226700e+02 1.53488761e+02 | -1.58925710e+02 1.25226700e+02 1.53488761e+02 3 -2.40705138e+02 1.01296872e+02 1.69289084e+02 | -2.40705138e+02 1.01296872e+02 1.69289084e+02 4 -4.19304566e+00 1.53599557e+00 -4.69963258e+00 | -4.19304566e+00 1.53599557e+00 -4.69963258e+00 5 -5.77677784e+02 -6.51065013e+02 4.94756759e+02 | -5.77677784e+02 -6.51065013e+02 4.94756759e+02 6 7.02920761e+01 5.24505890e+01 8.26504934e+01 | 7.02920761e+01 5.24505890e+01 8.26504934e+01 7 -1.58105635e+02 -1.78961969e+02 5.03885849e+01 | -1.58105635e+02 -1.78961969e+02 5.03885849e+01 8 2.32775554e+00 1.53102252e+00 2.44370820e+00 | 2.32775554e+00 1.53102252e+00 2.44370820e+00 9 2.53792575e+01 1.60191901e+00 -1.42953350e+01 | 2.53792575e+01 1.60191901e+00 -1.42953350e+01 10 4.51931947e+01 7.28909108e+01 -4.25841936e+01 | 4.51931947e+01 7.28909108e+01 -4.25841936e+01 11 -3.40011671e+01 1.34758626e+01 -3.20603512e+01 | -3.40011671e+01 1.34758626e+01 -3.20603512e+01 12 5.66128432e+02 6.62282541e+02 -4.88011020e+02 | 5.66128432e+02 6.62282541e+02 -4.88011020e+02 13 -5.87667398e+00 5.04809201e+00 -1.30334376e-02 | -5.87667398e+00 5.04809201e+00 -1.30334376e-02 14 3.12391457e+02 -4.59883899e+01 -1.83505503e+02 | 3.12391457e+02 -4.59883899e+01 -1.83505503e+02 15 -1.03178752e+01 -1.09872967e+01 -3.82904424e+01 | -1.03178752e+01 -1.09872967e+01 -3.82904424e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Th (Configuration in file "config-Th.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 24061.936423338942 V(r_1+c,...,r_N+c) = 24061.936423338942 V(r_1,...,r_N) = 24061.936423338902 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.98638532e+02 8.26502893e+02 1.07251247e+03 | 3.98638532e+02 8.26502893e+02 1.07251247e+03 1 8.45788515e+03 -1.12385013e+04 1.24997112e+04 | 8.45788515e+03 -1.12385013e+04 1.24997112e+04 2 -8.65786689e+02 2.56399683e+03 4.05135353e+03 | -8.65786689e+02 2.56399683e+03 4.05135353e+03 3 -3.93518163e+03 2.67310386e+03 -5.51642296e+00 | -3.93518163e+03 2.67310386e+03 -5.51642296e+00 4 6.92546816e+02 -4.56282156e+02 1.79803017e+03 | 6.92546816e+02 -4.56282156e+02 1.79803017e+03 5 -6.91144262e+02 -2.78757627e+03 1.68604022e+03 | -6.91144262e+02 -2.78757627e+03 1.68604022e+03 6 1.54217070e+03 -6.66868959e+02 3.32332473e+03 | 1.54217070e+03 -6.66868959e+02 3.32332473e+03 7 -3.66825618e+03 -5.01298577e+03 3.27917379e+03 | -3.66825618e+03 -5.01298577e+03 3.27917379e+03 8 4.81085258e+03 3.56553042e+03 -2.76055069e+03 | 4.81085258e+03 3.56553042e+03 -2.76055069e+03 9 1.10091746e+04 6.16433185e+03 -1.20955126e+04 | 1.10091746e+04 6.16433185e+03 -1.20955126e+04 10 -1.14244752e+04 1.33139464e+04 -7.01730364e+03 | -1.14244752e+04 1.33139464e+04 -7.01730364e+03 11 -1.19082128e+04 9.94768480e+03 -1.29498354e+04 | -1.19082128e+04 9.94768480e+03 -1.29498354e+04 12 5.35126450e+03 1.69951642e+03 -6.38661245e+02 | 5.35126450e+03 1.69951642e+03 -6.38661245e+02 13 -8.70995623e+02 -3.07925593e+03 -3.57237359e+03 | -8.70995623e+02 -3.07925593e+03 -3.57237359e+03 14 1.09742463e+04 -2.94140747e+03 2.24295798e+04 | 1.09742463e+04 -2.94140747e+03 2.24295798e+04 15 -9.87272682e+03 -1.45717356e+04 -1.10999724e+04 | -9.87272682e+03 -1.45717356e+04 -1.10999724e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ti (Configuration in file "config-Ti.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 294.5033241279189 V(r_1+c,...,r_N+c) = 294.5033241279189 V(r_1,...,r_N) = 294.50332412791806 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.53256073e+01 2.45123058e+01 2.18512501e+01 | 2.53256073e+01 2.45123058e+01 2.18512501e+01 1 2.03918428e+02 -1.01106723e+02 -2.19937018e+02 | 2.03918428e+02 -1.01106723e+02 -2.19937018e+02 2 -8.80036392e+01 2.49650886e+02 2.35863285e+02 | -8.80036392e+01 2.49650886e+02 2.35863285e+02 3 -2.27915018e+02 -1.77373938e+02 4.23000769e+01 | -2.27915018e+02 -1.77373938e+02 4.23000769e+01 4 1.56840411e+02 7.94780474e+01 1.19396101e+02 | 1.56840411e+02 7.94780474e+01 1.19396101e+02 5 -1.12166507e+02 -1.30741027e+02 -1.10263635e+02 | -1.12166507e+02 -1.30741027e+02 -1.10263635e+02 6 -7.91892465e+01 -9.18960458e+01 9.43958917e+01 | -7.91892465e+01 -9.18960458e+01 9.43958917e+01 7 -1.11577775e+02 -9.56043178e+01 1.10860651e+02 | -1.11577775e+02 -9.56043178e+01 1.10860651e+02 8 2.34195430e+02 1.79566386e+02 1.34415746e+02 | 2.34195430e+02 1.79566386e+02 1.34415746e+02 9 -2.39516731e+02 -1.36836244e+02 -1.83670116e+02 | -2.39516731e+02 -1.36836244e+02 -1.83670116e+02 10 1.10349253e+02 1.59809444e+02 -1.30889738e+02 | 1.10349253e+02 1.59809444e+02 -1.30889738e+02 11 -3.03445532e+01 2.53359520e+01 -3.24683002e+01 | -3.03445532e+01 2.53359520e+01 -3.24683002e+01 12 2.17085328e+02 1.65778302e+02 1.48213226e+02 | 2.17085328e+02 1.65778302e+02 1.48213226e+02 13 -1.49377868e+02 -2.33862563e+02 -1.54922801e+02 | -1.49377868e+02 -2.33862563e+02 -1.54922801e+02 14 1.28733281e+02 1.29011179e+02 -2.58718091e+01 | 1.28733281e+02 1.29011179e+02 -2.58718091e+01 15 -3.83563996e+01 -4.57216438e+01 -4.92728094e+01 | -3.83563996e+01 -4.57216438e+01 -4.92728094e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tl (Configuration in file "config-Tl.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 18.100406156590306 V(r_1+c,...,r_N+c) = 18.100406156590306 V(r_1,...,r_N) = 18.100406156590306 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.82002217e+01 7.48197240e+00 1.31838142e+01 | 1.82002217e+01 7.48197240e+00 1.31838142e+01 1 4.35263004e+00 -1.47013855e+01 -2.07039215e+01 | 4.35263004e+00 -1.47013855e+01 -2.07039215e+01 2 -1.20216500e+01 1.14003543e+01 7.51514557e+00 | -1.20216500e+01 1.14003543e+01 7.51514557e+00 3 -2.67775118e+01 2.31346125e+01 2.09496151e+01 | -2.67775118e+01 2.31346125e+01 2.09496151e+01 4 2.91726336e+00 3.91481465e+00 3.75955493e+00 | 2.91726336e+00 3.91481465e+00 3.75955493e+00 5 -9.58900253e+00 -1.31151853e+01 3.64677673e+00 | -9.58900253e+00 -1.31151853e+01 3.64677673e+00 6 2.12541360e+01 1.96084771e+01 3.27314607e+01 | 2.12541360e+01 1.96084771e+01 3.27314607e+01 7 -2.13017196e+01 -3.02943094e+01 -1.78067193e+01 | -2.13017196e+01 -3.02943094e+01 -1.78067193e+01 8 -2.11806045e-01 -6.73368541e-02 4.57175224e-01 | -2.11806045e-01 -6.73368541e-02 4.57175224e-01 9 -1.51284657e+01 2.35102485e+01 -2.10847797e+01 | -1.51284657e+01 2.35102485e+01 -2.10847797e+01 10 1.93899099e+00 4.78148595e+00 -1.96204402e+00 | 1.93899099e+00 4.78148595e+00 -1.96204402e+00 11 -4.06664011e+01 3.50538762e+01 -4.74957898e+01 | -4.06664011e+01 3.50538762e+01 -4.74957898e+01 12 4.84307384e+01 1.83197181e+01 4.16111894e+01 | 4.84307384e+01 1.83197181e+01 4.16111894e+01 13 -2.41543885e+01 -3.17716424e+01 -3.04089827e+01 | -2.41543885e+01 -3.17716424e+01 -3.04089827e+01 14 6.19038939e+01 -4.35874959e+01 2.83798541e+01 | 6.19038939e+01 -4.35874959e+01 2.83798541e+01 15 -9.14692900e+00 -1.36682043e+01 -1.27723490e+01 | -9.14692900e+00 -1.36682043e+01 -1.27723490e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tm (Configuration in file "config-Tm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 1632.6653805504704 V(r_1+c,...,r_N+c) = 1632.6653805504704 V(r_1,...,r_N) = 1632.6653805504704 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.09481839e+02 5.54281808e+02 3.16483715e+02 | 3.09481839e+02 5.54281808e+02 3.16483715e+02 1 -5.50207548e+02 -6.07323821e+02 6.57106074e+02 | -5.50207548e+02 -6.07323821e+02 6.57106074e+02 2 5.76171607e+02 1.21981641e+03 1.05184161e+03 | 5.76171607e+02 1.21981641e+03 1.05184161e+03 3 -1.25092713e+03 -5.62738643e+02 -6.54536331e+02 | -1.25092713e+03 -5.62738643e+02 -6.54536331e+02 4 1.56266664e+02 -3.79961681e+02 1.53905915e+02 | 1.56266664e+02 -3.79961681e+02 1.53905915e+02 5 -2.09222323e+01 -1.84760362e+02 5.91005267e+00 | -2.09222323e+01 -1.84760362e+02 5.91005267e+00 6 1.55463805e+02 -2.74698801e+02 3.41151414e+02 | 1.55463805e+02 -2.74698801e+02 3.41151414e+02 7 -1.51915209e+02 -1.80384594e+02 -6.06564167e+01 | -1.51915209e+02 -1.80384594e+02 -6.06564167e+01 8 1.14365730e+03 1.11422299e+03 -6.20035738e+02 | 1.14365730e+03 1.11422299e+03 -6.20035738e+02 9 -3.50150099e+02 9.52008034e+01 -6.21450294e+02 | -3.50150099e+02 9.52008034e+01 -6.21450294e+02 10 -1.15813037e+02 2.73327880e+02 -1.49697692e+02 | -1.15813037e+02 2.73327880e+02 -1.49697692e+02 11 -1.75480741e+02 1.06772829e+02 -1.86329899e+02 | -1.75480741e+02 1.06772829e+02 -1.86329899e+02 12 5.04792640e+02 -4.62147029e+02 1.22608357e+02 | 5.04792640e+02 -4.62147029e+02 1.22608357e+02 13 -4.62463902e+01 -2.03418978e+02 -1.84025762e+02 | -4.62463902e+01 -2.03418978e+02 -1.84025762e+02 14 -1.09918031e+02 -4.10632025e+02 -1.31384055e+02 | -1.09918031e+02 -4.10632025e+02 -1.31384055e+02 15 -7.42534394e+01 -9.75567921e+01 -4.08909515e+01 | -7.42534394e+01 -9.75567921e+01 -4.08909515e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ts (Configuration in file "config-Ts.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 1097.4510229537202 V(r_1+c,...,r_N+c) = 1097.4510229537202 V(r_1,...,r_N) = 1097.4510229537202 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.65766830e+02 4.72447316e+02 3.21106461e+02 | 4.65766830e+02 4.72447316e+02 3.21106461e+02 1 -6.25658826e+01 -7.55800267e+02 -4.74247657e+02 | -6.25658826e+01 -7.55800267e+02 -4.74247657e+02 2 -2.59596973e+02 4.44249876e+02 4.81429792e+02 | -2.59596973e+02 4.44249876e+02 4.81429792e+02 3 -2.13858844e+02 2.20817838e+01 -1.47674772e+02 | -2.13858844e+02 2.20817838e+01 -1.47674772e+02 4 1.45472172e+02 -1.57088368e+02 1.53217254e+02 | 1.45472172e+02 -1.57088368e+02 1.53217254e+02 5 -1.03149222e+03 -1.19488820e+03 1.22730547e+03 | -1.03149222e+03 -1.19488820e+03 1.22730547e+03 6 8.69015126e+01 -7.04982519e+01 1.47703212e+02 | 8.69015126e+01 -7.04982519e+01 1.47703212e+02 7 -5.02076649e+01 -6.93101825e+01 -3.24362216e+01 | -5.02076649e+01 -6.93101825e+01 -3.24362216e+01 8 1.86853881e+02 1.51932970e+02 2.91970854e+01 | 1.86853881e+02 1.51932970e+02 2.91970854e+01 9 6.71870039e+02 5.12502782e+02 -1.02088301e+03 | 6.71870039e+02 5.12502782e+02 -1.02088301e+03 10 -2.89029355e+02 3.81739206e+02 -1.23763658e+02 | -2.89029355e+02 3.81739206e+02 -1.23763658e+02 11 -5.49983840e+01 1.63475511e+01 -4.93463206e+01 | -5.49983840e+01 1.63475511e+01 -4.93463206e+01 12 1.29015263e+03 1.03035209e+03 -1.00543558e+03 | 1.29015263e+03 1.03035209e+03 -1.00543558e+03 13 2.39489749e+01 -2.41748609e+02 -1.96083379e+02 | 2.39489749e+01 -2.41748609e+02 -1.96083379e+02 14 -8.95214457e+02 -5.28155530e+02 7.06088738e+02 | -8.95214457e+02 -5.28155530e+02 7.06088738e+02 15 -1.40022583e+01 -1.41641686e+01 -1.61774126e+01 | -1.40022583e+01 -1.41641686e+01 -1.61774126e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 9086.182195147074 V(r_1+c,...,r_N+c) = 9086.182195147074 V(r_1,...,r_N) = 9086.182195147077 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.19649742e+03 3.10507247e+03 2.32692726e+03 | 3.19649742e+03 3.10507247e+03 2.32692726e+03 1 3.46417281e+03 -5.22277841e+03 -8.82109301e+03 | 3.46417281e+03 -5.22277841e+03 -8.82109301e+03 2 -5.82745569e+03 6.10504553e+03 6.86485939e+03 | -5.82745569e+03 6.10504553e+03 6.86485939e+03 3 -3.85914045e+03 1.50093980e+03 -1.06115258e+03 | -3.85914045e+03 1.50093980e+03 -1.06115258e+03 4 1.89680469e+03 -1.69376983e+03 1.91942528e+03 | 1.89680469e+03 -1.69376983e+03 1.91942528e+03 5 6.74608553e+02 -2.08007875e+03 1.12198781e+03 | 6.74608553e+02 -2.08007875e+03 1.12198781e+03 6 1.38352781e+03 -2.05044992e+03 2.99986563e+03 | 1.38352781e+03 -2.05044992e+03 2.99986563e+03 7 -9.62030015e+02 -1.15497146e+03 1.13384420e+03 | -9.62030015e+02 -1.15497146e+03 1.13384420e+03 8 1.30383310e+03 1.67211149e+03 4.72306728e+02 | 1.30383310e+03 1.67211149e+03 4.72306728e+02 9 -6.26387924e+03 3.89244409e+03 -6.59308739e+03 | -6.26387924e+03 3.89244409e+03 -6.59308739e+03 10 -4.52657705e+02 8.14987403e+02 -2.91821271e+02 | -4.52657705e+02 8.14987403e+02 -2.91821271e+02 11 -3.89754771e+02 6.63796052e+01 -3.79322331e+02 | -3.89754771e+02 6.63796052e+01 -3.79322331e+02 12 7.29658497e+03 -3.48515010e+03 5.01247130e+03 | 7.29658497e+03 -3.48515010e+03 5.01247130e+03 13 -5.90990540e+02 -1.41956932e+03 -1.16104618e+03 | -5.90990540e+02 -1.41956932e+03 -1.16104618e+03 14 -6.18316445e+02 2.15120627e+02 -2.43758729e+03 | -6.18316445e+02 2.15120627e+02 -2.43758729e+03 15 -2.51804489e+02 -2.65333221e+02 -1.10657754e+03 | -2.51804489e+02 -2.65333221e+02 -1.10657754e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = V (Configuration in file "config-V.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 1177.96391687714 V(r_1+c,...,r_N+c) = 1177.96391687714 V(r_1,...,r_N) = 1177.96391687714 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.44702299e+02 1.63436198e+02 1.13876799e+02 | 1.44702299e+02 1.63436198e+02 1.13876799e+02 1 1.95585206e+02 5.25132518e+02 -6.82733517e+02 | 1.95585206e+02 5.25132518e+02 -6.82733517e+02 2 2.51712918e+02 5.34133992e+02 4.35182047e+02 | 2.51712918e+02 5.34133992e+02 4.35182047e+02 3 -1.15819389e+03 1.77943013e+02 2.07592848e+02 | -1.15819389e+03 1.77943013e+02 2.07592848e+02 4 3.69425505e+02 -7.44124346e+01 2.89469817e+02 | 3.69425505e+02 -7.44124346e+01 2.89469817e+02 5 -5.69434124e+01 -2.80170403e+02 -7.19464431e+01 | -5.69434124e+01 -2.80170403e+02 -7.19464431e+01 6 -2.98515362e+02 -5.47456854e+02 7.24223713e+02 | -2.98515362e+02 -5.47456854e+02 7.24223713e+02 7 -2.81703187e+02 -4.24734175e+02 2.65473602e+02 | -2.81703187e+02 -4.24734175e+02 2.65473602e+02 8 2.41414898e+02 2.36633236e+02 1.58389264e+02 | 2.41414898e+02 2.36633236e+02 1.58389264e+02 9 -8.00636634e+02 4.86886664e+02 -7.19700418e+02 | -8.00636634e+02 4.86886664e+02 -7.19700418e+02 10 8.40268126e+02 1.26939851e+03 8.14901865e+02 | 8.40268126e+02 1.26939851e+03 8.14901865e+02 11 -8.44159780e+02 -9.50085694e+02 -1.10675978e+03 | -8.44159780e+02 -9.50085694e+02 -1.10675978e+03 12 7.09560761e+02 -6.85360951e+02 5.16938862e+02 | 7.09560761e+02 -6.85360951e+02 5.16938862e+02 13 -7.84749874e+00 -5.69920642e+01 -6.37823295e+01 | -7.84749874e+00 -5.69920642e+01 -6.37823295e+01 14 7.80172287e+02 -3.11842924e+02 -7.53990163e+02 | 7.80172287e+02 -3.11842924e+02 -7.53990163e+02 15 -8.48422371e+01 -6.25086322e+01 -1.27136163e+02 | -8.48422371e+01 -6.25086322e+01 -1.27136163e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 13711.728579182607 V(r_1+c,...,r_N+c) = 13711.728579182607 V(r_1,...,r_N) = 13711.728579182549 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.96764854e+03 5.67897085e+03 4.55881159e+03 | 5.96764854e+03 5.67897085e+03 4.55881159e+03 1 -1.23563918e+04 -2.07619330e+03 -6.31364038e+03 | -1.23563918e+04 -2.07619330e+03 -6.31364038e+03 2 -1.14971453e+02 4.44290286e+02 4.54402438e+02 | -1.14971453e+02 4.44290286e+02 4.54402438e+02 3 -2.12463800e+03 1.99938265e+03 1.26575868e+03 | -2.12463800e+03 1.99938265e+03 1.26575868e+03 4 4.69445731e+03 -7.09015435e+03 6.36347714e+03 | 4.69445731e+03 -7.09015435e+03 6.36347714e+03 5 1.08058649e+03 -1.26141117e+03 -8.78179365e+02 | 1.08058649e+03 -1.26141117e+03 -8.78179365e+02 6 1.43605545e+04 1.34094721e+04 1.59442994e+04 | 1.43605545e+04 1.34094721e+04 1.59442994e+04 7 -1.52573332e+04 -1.38441240e+04 -1.39380723e+04 | -1.52573332e+04 -1.38441240e+04 -1.39380723e+04 8 2.97618764e+03 4.18372694e+03 -3.81476591e+03 | 2.97618764e+03 4.18372694e+03 -3.81476591e+03 9 6.99381019e+02 -3.09912187e+01 -1.62984146e+03 | 6.99381019e+02 -3.09912187e+01 -1.62984146e+03 10 -5.72698078e+01 9.69836909e+02 3.22462095e+02 | -5.72698078e+01 9.69836909e+02 3.22462095e+02 11 -1.13268507e+04 1.29436291e+04 -1.24251859e+04 | -1.13268507e+04 1.29436291e+04 -1.24251859e+04 12 1.07799301e+03 4.98085682e+02 3.49915355e+02 | 1.07799301e+03 4.98085682e+02 3.49915355e+02 13 -3.27348493e+02 -8.27996544e+02 -8.52438190e+02 | -3.27348493e+02 -8.27996544e+02 -8.52438190e+02 14 1.27410193e+04 -1.21198415e+04 1.32160265e+04 | 1.27410193e+04 -1.21198415e+04 1.32160265e+04 15 -2.03302432e+03 -2.87668251e+03 -2.62302979e+03 | -2.03302432e+03 -2.87668251e+03 -2.62302979e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Xe (Configuration in file "config-Xe.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 0.824985355112674 V(r_1+c,...,r_N+c) = 0.824985355112674 V(r_1,...,r_N) = 0.824985355112674 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.61300120e-01 2.94355719e-01 1.09540265e-01 | 1.61300120e-01 2.94355719e-01 1.09540265e-01 1 -2.24860735e+00 3.30584488e+00 -4.18492711e+00 | -2.24860735e+00 3.30584488e+00 -4.18492711e+00 2 3.38768533e-02 1.35645796e-01 1.66420681e-01 | 3.38768533e-02 1.35645796e-01 1.66420681e-01 3 -2.13725872e+00 -1.51423318e+00 1.36816778e+00 | -2.13725872e+00 -1.51423318e+00 1.36816778e+00 4 3.62070668e+00 -2.58653603e+00 2.88512422e+00 | 3.62070668e+00 -2.58653603e+00 2.88512422e+00 5 8.89144001e-01 -9.29885888e-01 7.74468581e-01 | 8.89144001e-01 -9.29885888e-01 7.74468581e-01 6 -1.28902049e+00 -9.35979604e-01 1.29869609e+00 | -1.28902049e+00 -9.35979604e-01 1.29869609e+00 7 -2.07779505e-01 -2.08256039e-01 -3.66424323e-02 | -2.07779505e-01 -2.08256039e-01 -3.66424323e-02 8 2.28832151e-01 9.09341725e-02 8.29780866e-02 | 2.28832151e-01 9.09341725e-02 8.29780866e-02 9 -1.72505813e-01 -3.28928870e-02 -9.49361272e-02 | -1.72505813e-01 -3.28928870e-02 -9.49361272e-02 10 1.85584980e+00 1.49350740e+00 -1.41699804e+00 | 1.85584980e+00 1.49350740e+00 -1.41699804e+00 11 -1.04879377e-02 -1.97982005e-03 -6.96951170e-02 | -1.04879377e-02 -1.97982005e-03 -6.96951170e-02 12 5.09555276e-01 3.36426087e-01 3.59867076e-01 | 5.09555276e-01 3.36426087e-01 3.59867076e-01 13 -7.40932682e-02 -6.37186388e-01 -7.53374782e-01 | -7.40932682e-02 -6.37186388e-01 -7.53374782e-01 14 -8.50213437e-01 1.45273733e+00 -3.15973665e-02 | -8.50213437e-01 1.45273733e+00 -3.15973665e-02 15 -3.09298370e-01 -2.62501543e-01 -4.57091796e-01 | -3.09298370e-01 -2.62501543e-01 -4.57091796e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Y (Configuration in file "config-Y.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 15012.412279187562 V(r_1+c,...,r_N+c) = 15012.412279187562 V(r_1,...,r_N) = 15012.412279187562 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.19663740e+03 2.30344316e+03 1.56265065e+03 | 2.19663740e+03 2.30344316e+03 1.56265065e+03 1 1.78943603e+03 -2.21509738e+03 -6.39280141e+03 | 1.78943603e+03 -2.21509738e+03 -6.39280141e+03 2 -4.15952515e+03 6.05805986e+03 4.13093621e+03 | -4.15952515e+03 6.05805986e+03 4.13093621e+03 3 -6.49893553e+03 2.69694508e+03 -1.97576861e+03 | -6.49893553e+03 2.69694508e+03 -1.97576861e+03 4 2.66730731e+03 -2.48785470e+03 1.95142921e+03 | 2.66730731e+03 -2.48785470e+03 1.95142921e+03 5 3.75168163e+03 -4.55854587e+03 3.08814052e+03 | 3.75168163e+03 -4.55854587e+03 3.08814052e+03 6 2.54269906e+03 -3.89824133e+03 5.03478993e+03 | 2.54269906e+03 -3.89824133e+03 5.03478993e+03 7 -5.41436945e+03 -7.02304864e+03 4.03162226e+03 | -5.41436945e+03 -7.02304864e+03 4.03162226e+03 8 1.06945305e+03 7.66525755e+02 3.40248169e+02 | 1.06945305e+03 7.66525755e+02 3.40248169e+02 9 3.29664740e+03 -3.11701849e+03 -4.54942032e+03 | 3.29664740e+03 -3.11701849e+03 -4.54942032e+03 10 -1.94310901e+03 4.93247460e+03 3.78356035e+03 | -1.94310901e+03 4.93247460e+03 3.78356035e+03 11 -5.99747549e+03 4.03236383e+03 -5.77040568e+03 | -5.99747549e+03 4.03236383e+03 -5.77040568e+03 12 7.77934642e+03 5.30946592e+03 4.71372796e+03 | 7.77934642e+03 5.30946592e+03 4.71372796e+03 13 -4.63276079e+03 -5.59850499e+03 -6.49114190e+03 | -4.63276079e+03 -5.59850499e+03 -6.49114190e+03 14 5.61727729e+03 4.91013120e+03 -1.27075148e+03 | 5.61727729e+03 4.91013120e+03 -1.27075148e+03 15 -2.06431014e+03 -2.11109800e+03 -2.18681585e+03 | -2.06431014e+03 -2.11109800e+03 -2.18681585e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Yb (Configuration in file "config-Yb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 517.36782366243 V(r_1+c,...,r_N+c) = 517.36782366243 V(r_1,...,r_N) = 517.36782366243 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.90711655e+01 8.88540526e+01 8.22194250e+01 | 6.90711655e+01 8.88540526e+01 8.22194250e+01 1 -5.40820087e+02 5.56544428e+02 -5.53601731e+02 | -5.40820087e+02 5.56544428e+02 -5.53601731e+02 2 -3.03026254e+01 3.14281202e+01 2.58159171e+01 | -3.03026254e+01 3.14281202e+01 2.58159171e+01 3 -6.88439036e+01 3.77755404e+01 2.29338315e+01 | -6.88439036e+01 3.77755404e+01 2.29338315e+01 4 5.92870475e+02 -6.26339545e+02 6.29009008e+02 | 5.92870475e+02 -6.26339545e+02 6.29009008e+02 5 1.77262341e+02 -2.42921217e+02 1.32296226e+02 | 1.77262341e+02 -2.42921217e+02 1.32296226e+02 6 -4.21571160e+01 -8.53633068e+00 8.65277120e+01 | -4.21571160e+01 -8.53633068e+00 8.65277120e+01 7 -9.06697249e+01 -1.02236711e+02 2.74476431e+01 | -9.06697249e+01 -1.02236711e+02 2.74476431e+01 8 9.31945173e+01 1.20159295e+02 -9.45957535e+01 | 9.31945173e+01 1.20159295e+02 -9.45957535e+01 9 -5.66161854e+01 5.73088995e+01 -9.94368540e+01 | -5.66161854e+01 5.73088995e+01 -9.94368540e+01 10 9.00594787e+01 1.38290489e+02 8.13191287e+01 | 9.00594787e+01 1.38290489e+02 8.13191287e+01 11 -1.10875289e+02 -8.30003902e+01 -1.00162483e+02 | -1.10875289e+02 -8.30003902e+01 -1.00162483e+02 12 1.17341594e+02 -5.75839125e+01 4.44508300e+01 | 1.17341594e+02 -5.75839125e+01 4.44508300e+01 13 4.75308480e+01 -1.08870047e+02 -1.52993614e+02 | 4.75308480e+01 -1.08870047e+02 -1.52993614e+02 14 -2.05397930e+02 2.13827821e+02 -1.20270782e+02 | -2.05397930e+02 2.13827821e+02 -1.20270782e+02 15 -4.16475579e+01 -1.47004915e+01 -1.09585028e+01 | -4.16475579e+01 -1.47004915e+01 -1.09585028e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zn (Configuration in file "config-Zn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -6.584188944162326 V(r_1+c,...,r_N+c) = -6.584188944162326 V(r_1,...,r_N) = -6.584188944162328 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.33408055e-01 -2.50989170e-01 -2.64142359e-01 | -2.33408055e-01 -2.50989170e-01 -2.64142359e-01 1 -1.34738968e+00 -3.43491786e-01 1.26077880e+00 | -1.34738968e+00 -3.43491786e-01 1.26077880e+00 2 2.19371936e-01 -4.00488345e-01 -3.91748209e-01 | 2.19371936e-01 -4.00488345e-01 -3.91748209e-01 3 1.64300460e-01 8.99412780e-02 -1.22188149e-01 | 1.64300460e-01 8.99412780e-02 -1.22188149e-01 4 -4.16366966e-01 1.83344109e-01 -4.69451882e-01 | -4.16366966e-01 1.83344109e-01 -4.69451882e-01 5 5.98141195e-01 -5.11923006e-01 -8.01372829e-01 | 5.98141195e-01 -5.11923006e-01 -8.01372829e-01 6 -4.35793569e-01 1.13060884e+00 3.26660646e-01 | -4.35793569e-01 1.13060884e+00 3.26660646e-01 7 -1.42240485e-01 -2.26709883e-01 2.98860967e-01 | -1.42240485e-01 -2.26709883e-01 2.98860967e-01 8 7.33386907e-01 8.91617600e-01 5.35626413e-02 | 7.33386907e-01 8.91617600e-01 5.35626413e-02 9 -7.32065181e-01 -8.07023985e-01 4.84633195e-02 | -7.32065181e-01 -8.07023985e-01 4.84633195e-02 10 7.15600066e-03 -4.63888820e-01 -2.29857609e-02 | 7.15600066e-03 -4.63888820e-01 -2.29857609e-02 11 3.53584159e-01 -1.56604292e-01 4.13337130e-01 | 3.53584159e-01 -1.56604292e-01 4.13337130e-01 12 1.58170210e-01 -4.88506684e-01 -3.68580515e-01 | 1.58170210e-01 -4.88506684e-01 -3.68580515e-01 13 -1.01846706e-01 4.15530617e-01 3.19272338e-01 | -1.01846706e-01 4.15530617e-01 3.19272338e-01 14 9.63692714e-01 6.66022346e-01 -6.55710898e-01 | 9.63692714e-01 6.66022346e-01 -6.55710898e-01 15 2.11307059e-01 2.72561184e-01 3.75244763e-01 | 2.11307059e-01 2.72561184e-01 3.75244763e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zr (Configuration in file "config-Zr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 7867.01294521997 V(r_1+c,...,r_N+c) = 7867.01294521997 V(r_1,...,r_N) = 7867.01294521997 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.13936418e+03 7.33826862e+03 8.29019724e+03 | 8.13936418e+03 7.33826862e+03 8.29019724e+03 1 -6.90718657e+03 -7.19020156e+03 -8.80547065e+03 | -6.90718657e+03 -7.19020156e+03 -8.80547065e+03 2 -1.00238311e+03 1.57288841e+03 1.57675576e+03 | -1.00238311e+03 1.57288841e+03 1.57675576e+03 3 -3.60397455e+03 3.07501919e+03 5.61455224e+02 | -3.60397455e+03 3.07501919e+03 5.61455224e+02 4 1.27193820e+03 5.82113588e+02 1.78843201e+03 | 1.27193820e+03 5.82113588e+02 1.78843201e+03 5 -1.27401203e+03 -2.16744797e+03 -5.45336435e+02 | -1.27401203e+03 -2.16744797e+03 -5.45336435e+02 6 1.29879361e+03 -1.51986899e+03 2.43317605e+03 | 1.29879361e+03 -1.51986899e+03 2.43317605e+03 7 -9.65697679e+02 -1.39629480e+03 -3.93000919e+02 | -9.65697679e+02 -1.39629480e+03 -3.93000919e+02 8 1.81823527e+03 1.72987828e+03 4.28071443e+02 | 1.81823527e+03 1.72987828e+03 4.28071443e+02 9 -6.06617626e+02 8.51534606e+02 -6.16299717e+03 | -6.06617626e+02 8.51534606e+02 -6.16299717e+03 10 -1.83034526e+03 2.89654898e+03 8.92202390e+02 | -1.83034526e+03 2.89654898e+03 8.92202390e+02 11 -4.01639901e+02 1.26658124e+02 -3.84386040e+02 | -4.01639901e+02 1.26658124e+02 -3.84386040e+02 12 4.15418728e+03 -1.78556914e+03 1.90667199e+03 | 4.15418728e+03 -1.78556914e+03 1.90667199e+03 13 -2.84757421e+02 -7.89904172e+02 -7.31613394e+02 | -2.84757421e+02 -7.89904172e+02 -7.31613394e+02 14 3.92647477e+02 -3.15006106e+03 -7.24638117e+02 | 3.92647477e+02 -3.15006106e+03 -7.24638117e+02 15 -1.98551876e+02 -1.73562115e+02 -1.29519380e+02 | -1.98551876e+02 -1.73562115e+02 -1.29519380e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user01 (Configuration in file "config-user01.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.6182120768251301 V(r_1+c,...,r_N+c) = -0.6182120768251301 V(r_1,...,r_N) = -0.6182120768251301 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.71147452e-02 -2.33169351e-02 -1.77591886e-02 | -1.71147452e-02 -2.33169351e-02 -1.77591886e-02 1 -3.90292575e-02 -1.46040335e-01 -5.27032347e-02 | -3.90292575e-02 -1.46040335e-01 -5.27032347e-02 2 -1.89848485e-03 -3.22472157e-02 -4.74249969e-02 | -1.89848485e-03 -3.22472157e-02 -4.74249969e-02 3 8.52103832e-02 1.16290020e-02 -2.94195058e-02 | 8.52103832e-02 1.16290020e-02 -2.94195058e-02 4 -8.74724019e-02 3.97204763e-04 -1.04406984e-01 | -8.74724019e-02 3.97204763e-04 -1.04406984e-01 5 2.91009463e-03 1.92518271e-01 -6.33961029e-02 | 2.91009463e-03 1.92518271e-01 -6.33961029e-02 6 6.76187305e-02 1.03763980e-03 -1.14360257e-01 | 6.76187305e-02 1.03763980e-03 -1.14360257e-01 7 4.46617951e-02 3.54781231e-02 -1.32097054e-02 | 4.46617951e-02 3.54781231e-02 -1.32097054e-02 8 -5.97113743e-02 -6.85564647e-02 -1.06830975e-02 | -5.97113743e-02 -6.85564647e-02 -1.06830975e-02 9 4.50691897e-03 -2.50980733e-02 1.36727245e-01 | 4.50691897e-03 -2.50980733e-02 1.36727245e-01 10 -1.52323028e-02 -8.15292518e-02 4.85712978e-02 | -1.52323028e-02 -8.15292518e-02 4.85712978e-02 11 6.42846826e-02 -3.31290107e-02 7.40667793e-02 | 6.42846826e-02 -3.31290107e-02 7.40667793e-02 12 -1.61969552e-01 1.17996482e-02 2.69661700e-02 | -1.61969552e-01 1.17996482e-02 2.69661700e-02 13 -1.42509130e-02 7.56266414e-02 6.85747279e-02 | -1.42509130e-02 7.56266414e-02 6.85747279e-02 14 1.05778612e-01 5.41758285e-02 6.94077021e-02 | 1.05778612e-01 5.41758285e-02 6.94077021e-02 15 2.17078145e-02 2.72549276e-02 2.90491501e-02 | 2.17078145e-02 2.72549276e-02 2.90491501e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user02 (Configuration in file "config-user02.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5773379236312826 V(r_1+c,...,r_N+c) = -0.5773379236312826 V(r_1,...,r_N) = -0.5773379236312826 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.84484971e-02 -1.86206058e-02 -2.17481654e-02 | -2.84484971e-02 -1.86206058e-02 -2.17481654e-02 1 -1.68498797e-01 1.19311159e-01 8.62217865e-02 | -1.68498797e-01 1.19311159e-01 8.62217865e-02 2 1.00038349e-01 -1.53221902e-01 -2.01800392e-01 | 1.00038349e-01 -1.53221902e-01 -2.01800392e-01 3 1.35255090e-01 3.93265039e-02 -4.00813364e-02 | 1.35255090e-01 3.93265039e-02 -4.00813364e-02 4 -7.42232290e-02 -3.57269423e-02 -1.22895724e-01 | -7.42232290e-02 -3.57269423e-02 -1.22895724e-01 5 6.24013332e-02 1.48152299e-01 1.97348275e-02 | 6.24013332e-02 1.48152299e-01 1.97348275e-02 6 -1.23268049e-02 -1.33477849e-03 -8.69257628e-02 | -1.23268049e-02 -1.33477849e-03 -8.69257628e-02 7 1.30201637e-01 1.16016844e-01 -4.67236785e-02 | 1.30201637e-01 1.16016844e-01 -4.67236785e-02 8 -2.46441531e-02 -3.00141332e-02 1.04980305e-02 | -2.46441531e-02 -3.00141332e-02 1.04980305e-02 9 -2.95025847e-03 -1.69429384e-02 4.79356105e-02 | -2.95025847e-03 -1.69429384e-02 4.79356105e-02 10 -2.72169145e-02 -1.30819326e-01 8.04611275e-02 | -2.72169145e-02 -1.30819326e-01 8.04611275e-02 11 4.92068765e-02 1.24840037e-02 8.04999072e-02 | 4.92068765e-02 1.24840037e-02 8.04999072e-02 12 -1.00246339e-01 -3.32340878e-02 5.19162914e-02 | -1.00246339e-01 -3.32340878e-02 5.19162914e-02 13 -5.78119084e-03 2.76665338e-02 2.37437171e-02 | -5.78119084e-03 2.76665338e-02 2.37437171e-02 14 -5.16565852e-02 -5.89212304e-02 9.58159390e-02 | -5.16565852e-02 -5.89212304e-02 9.58159390e-02 15 1.88894840e-02 1.58786015e-02 2.33478218e-02 | 1.88894840e-02 1.58786015e-02 2.33478218e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user03 (Configuration in file "config-user03.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5049967786260657 V(r_1+c,...,r_N+c) = -0.5049967786260657 V(r_1,...,r_N) = -0.5049967786260657 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.83389972e-02 -1.88287115e-02 -2.79690149e-02 | -2.83389972e-02 -1.88287115e-02 -2.79690149e-02 1 -6.37513426e-02 4.16240669e-02 1.19517074e-02 | -6.37513426e-02 4.16240669e-02 1.19517074e-02 2 4.49287457e-02 -6.27145309e-02 -7.03802486e-02 | 4.49287457e-02 -6.27145309e-02 -7.03802486e-02 3 7.65906123e-02 -3.03384524e-02 -4.13841265e-02 | 7.65906123e-02 -3.03384524e-02 -4.13841265e-02 4 -7.98729309e-02 -4.99842510e-02 -7.83779176e-02 | -7.98729309e-02 -4.99842510e-02 -7.83779176e-02 5 1.86164692e-02 1.14903054e-01 4.16941022e-02 | 1.86164692e-02 1.14903054e-01 4.16941022e-02 6 1.19190122e-02 -1.25931191e-02 -8.96804819e-02 | 1.19190122e-02 -1.25931191e-02 -8.96804819e-02 7 1.12435527e-01 1.17796908e-01 -7.96581711e-02 | 1.12435527e-01 1.17796908e-01 -7.96581711e-02 8 -2.87951017e-02 -2.25737930e-02 1.23537178e-02 | -2.87951017e-02 -2.25737930e-02 1.23537178e-02 9 -3.93272322e-02 1.55304920e-02 7.32043899e-02 | -3.93272322e-02 1.55304920e-02 7.32043899e-02 10 3.63085409e-02 -1.03661569e-01 1.83162592e-03 | 3.63085409e-02 -1.03661569e-01 1.83162592e-03 11 5.04565465e-02 -2.25543687e-02 6.00760430e-02 | 5.04565465e-02 -2.25543687e-02 6.00760430e-02 12 -3.96471078e-02 -1.57666648e-03 2.18205717e-02 | -3.96471078e-02 -1.57666648e-03 2.18205717e-02 13 -1.46130121e-02 2.51148605e-02 3.48174105e-02 | -1.46130121e-02 2.51148605e-02 3.48174105e-02 14 -1.25995724e-01 -5.87449620e-02 4.93942820e-02 | -1.25995724e-01 -5.87449620e-02 4.93942820e-02 15 6.90859945e-02 6.86010430e-02 8.03061103e-02 | 6.90859945e-02 6.86010430e-02 8.03061103e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user04 (Configuration in file "config-user04.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.4141754384938776 V(r_1+c,...,r_N+c) = -0.4141754384938776 V(r_1,...,r_N) = -0.4141754384938779 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.47189147e-02 -1.84981746e-02 -2.59368497e-02 | -1.47189147e-02 -1.84981746e-02 -2.59368497e-02 1 -2.41962416e-02 -7.49106943e-02 -3.69097197e-02 | -2.41962416e-02 -7.49106943e-02 -3.69097197e-02 2 -3.76438046e-02 -7.38658140e-02 -5.58836806e-02 | -3.76438046e-02 -7.38658140e-02 -5.58836806e-02 3 9.08321745e-02 2.53151277e-02 2.76128994e-02 | 9.08321745e-02 2.53151277e-02 2.76128994e-02 4 -3.28909338e-02 2.00386873e-02 -3.71685529e-02 | -3.28909338e-02 2.00386873e-02 -3.71685529e-02 5 -1.54253137e-02 6.86551297e-02 -2.02981541e-02 | -1.54253137e-02 6.86551297e-02 -2.02981541e-02 6 1.58110402e-02 2.39127737e-02 -8.90769220e-02 | 1.58110402e-02 2.39127737e-02 -8.90769220e-02 7 4.35214781e-02 3.66145575e-02 -6.25816092e-03 | 4.35214781e-02 3.66145575e-02 -6.25816092e-03 8 -3.03537579e-02 -3.78020381e-02 1.50859872e-02 | -3.03537579e-02 -3.78020381e-02 1.50859872e-02 9 -4.80547938e-02 1.21359475e-02 7.81417117e-02 | -4.80547938e-02 1.21359475e-02 7.81417117e-02 10 2.51082199e-02 -7.69153581e-02 -2.06879454e-02 | 2.51082199e-02 -7.69153581e-02 -2.06879454e-02 11 5.22316294e-02 -1.89645919e-02 3.34448570e-02 | 5.22316294e-02 -1.89645919e-02 3.34448570e-02 12 -7.96181929e-02 2.79685045e-02 4.60681151e-02 | -7.96181929e-02 2.79685045e-02 4.60681151e-02 13 -1.74228615e-02 2.58034332e-02 3.74985039e-02 | -1.74228615e-02 2.58034332e-02 3.74985039e-02 14 4.63557008e-02 2.58705159e-02 3.12108091e-02 | 4.63557008e-02 2.58705159e-02 3.12108091e-02 15 2.64645715e-02 3.46419940e-02 2.31571018e-02 | 2.64645715e-02 3.46419940e-02 2.31571018e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user05 (Configuration in file "config-user05.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.48222516503391744 V(r_1+c,...,r_N+c) = -0.48222516503391744 V(r_1,...,r_N) = -0.48222516503391716 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.69562243e-02 -1.51526234e-02 -1.31555001e-02 | -1.69562243e-02 -1.51526234e-02 -1.31555001e-02 1 -7.71838043e-02 6.91345681e-03 -4.24107014e-02 | -7.71838043e-02 6.91345681e-03 -4.24107014e-02 2 1.85006063e-02 -4.04976002e-02 -5.63278440e-02 | 1.85006063e-02 -4.04976002e-02 -5.63278440e-02 3 1.11476998e-01 -3.51090755e-02 -5.38650270e-02 | 1.11476998e-01 -3.51090755e-02 -5.38650270e-02 4 -5.71926676e-02 -1.59195589e-02 -4.26084281e-02 | -5.71926676e-02 -1.59195589e-02 -4.26084281e-02 5 -3.00849786e-02 1.00676220e-01 5.69794715e-02 | -3.00849786e-02 1.00676220e-01 5.69794715e-02 6 6.76864658e-02 -3.25428396e-02 -9.05406234e-02 | 6.76864658e-02 -3.25428396e-02 -9.05406234e-02 7 2.72219607e-02 3.31462430e-02 -1.58073026e-02 | 2.72219607e-02 3.31462430e-02 -1.58073026e-02 8 -7.11386280e-02 -5.84365075e-02 -2.66592246e-02 | -7.11386280e-02 -5.84365075e-02 -2.66592246e-02 9 5.49915208e-03 3.58296618e-02 9.22605502e-02 | 5.49915208e-03 3.58296618e-02 9.22605502e-02 10 3.56951940e-02 -1.07976297e-01 1.37127138e-02 | 3.56951940e-02 -1.07976297e-01 1.37127138e-02 11 5.16761854e-02 -1.97366926e-02 7.30086171e-02 | 5.16761854e-02 -1.97366926e-02 7.30086171e-02 12 -1.13152089e-01 -3.77483553e-02 -2.85271502e-02 | -1.13152089e-01 -3.77483553e-02 -2.85271502e-02 13 4.76362279e-02 8.28391438e-02 8.22518789e-02 | 4.76362279e-02 8.28391438e-02 8.22518789e-02 14 -2.96452301e-02 7.12727498e-02 2.24313437e-02 | -2.96452301e-02 7.12727498e-02 2.24313437e-02 15 2.99608311e-02 3.24420749e-02 2.92572263e-02 | 2.99608311e-02 3.24420749e-02 2.92572263e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user06 (Configuration in file "config-user06.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.48801148762478347 V(r_1+c,...,r_N+c) = -0.48801148762478347 V(r_1,...,r_N) = -0.48801148762478347 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.14879706e-02 -2.49030160e-02 -1.67466800e-02 | -2.14879706e-02 -2.49030160e-02 -1.67466800e-02 1 -6.07167838e-02 -8.03628918e-02 -3.95650889e-02 | -6.07167838e-02 -8.03628918e-02 -3.95650889e-02 2 1.51158975e-02 -4.46678882e-02 -6.66216691e-02 | 1.51158975e-02 -4.46678882e-02 -6.66216691e-02 3 8.87058573e-02 -1.61367550e-02 -2.05609264e-02 | 8.87058573e-02 -1.61367550e-02 -2.05609264e-02 4 -4.92354546e-02 2.10853375e-02 -5.60088078e-02 | -4.92354546e-02 2.10853375e-02 -5.60088078e-02 5 -2.59294153e-03 1.31977483e-01 -4.29927587e-02 | -2.59294153e-03 1.31977483e-01 -4.29927587e-02 6 3.38099811e-02 1.75480619e-02 -8.95067363e-02 | 3.38099811e-02 1.75480619e-02 -8.95067363e-02 7 3.36121934e-02 3.40831285e-02 -2.31165795e-02 | 3.36121934e-02 3.40831285e-02 -2.31165795e-02 8 -9.52854976e-02 -7.39318202e-02 -5.68171326e-02 | -9.52854976e-02 -7.39318202e-02 -5.68171326e-02 9 6.54709738e-02 4.70077102e-02 1.02281321e-01 | 6.54709738e-02 4.70077102e-02 1.02281321e-01 10 9.61991350e-03 -6.43502931e-02 2.91236492e-02 | 9.61991350e-03 -6.43502931e-02 2.91236492e-02 11 3.48711513e-02 -1.73623003e-02 5.19271621e-02 | 3.48711513e-02 -1.73623003e-02 5.19271621e-02 12 -1.16926305e-01 -2.36603092e-02 5.38578179e-02 | -1.16926305e-01 -2.36603092e-02 5.38578179e-02 13 -3.67183672e-03 2.92196067e-02 4.68553714e-02 | -3.67183672e-03 2.92196067e-02 4.68553714e-02 14 5.00001834e-02 4.45006962e-02 8.98570093e-02 | 5.00001834e-02 4.45006962e-02 8.98570093e-02 15 1.87106388e-02 1.99532496e-02 3.80340489e-02 | 1.87106388e-02 1.99532496e-02 3.80340489e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user07 (Configuration in file "config-user07.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5701103740438429 V(r_1+c,...,r_N+c) = -0.5701103740438429 V(r_1,...,r_N) = -0.5701103740438429 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.00232622e-02 -2.43522991e-02 -1.95132009e-02 | -2.00232622e-02 -2.43522991e-02 -1.95132009e-02 1 -3.43720926e-02 -1.05002640e-01 -8.05286653e-02 | -3.43720926e-02 -1.05002640e-01 -8.05286653e-02 2 -3.79482255e-02 -9.47558117e-02 -1.02282722e-01 | -3.79482255e-02 -9.47558117e-02 -1.02282722e-01 3 1.30549312e-01 3.61113878e-02 4.03065946e-02 | 1.30549312e-01 3.61113878e-02 4.03065946e-02 4 -7.79283238e-02 1.82490337e-02 -8.17891773e-02 | -7.79283238e-02 1.82490337e-02 -8.17891773e-02 5 7.73148143e-04 1.33731646e-01 -3.06272443e-02 | 7.73148143e-04 1.33731646e-01 -3.06272443e-02 6 3.36865552e-02 2.46681955e-02 -6.95176076e-02 | 3.36865552e-02 2.46681955e-02 -6.95176076e-02 7 4.01465070e-02 3.25488417e-02 -2.40923076e-02 | 4.01465070e-02 3.25488417e-02 -2.40923076e-02 8 -5.11736803e-02 -4.63129701e-02 9.16623959e-03 | -5.11736803e-02 -4.63129701e-02 9.16623959e-03 9 -4.82127943e-02 1.74851288e-03 1.42369796e-01 | -4.82127943e-02 1.74851288e-03 1.42369796e-01 10 5.80104179e-02 -1.24529239e-01 -6.37050150e-04 | 5.80104179e-02 -1.24529239e-01 -6.37050150e-04 11 3.64515169e-02 -2.82437688e-03 2.79706818e-02 | 3.64515169e-02 -2.82437688e-03 2.79706818e-02 12 -1.54702520e-01 3.37848251e-02 8.14189993e-02 | -1.54702520e-01 3.37848251e-02 8.14189993e-02 13 -1.75272613e-02 2.23612493e-02 2.75583571e-02 | -1.75272613e-02 2.23612493e-02 2.75583571e-02 14 1.19511415e-01 7.61849485e-02 5.24726161e-02 | 1.19511415e-01 7.61849485e-02 5.24726161e-02 15 2.27592879e-02 1.83886963e-02 2.77246909e-02 | 2.27592879e-02 1.83886963e-02 2.77246909e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user08 (Configuration in file "config-user08.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.43338488111287243 V(r_1+c,...,r_N+c) = -0.43338488111287243 V(r_1,...,r_N) = -0.43338488111287243 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.10972453e-02 -3.33029646e-02 -2.79832626e-02 | -2.10972453e-02 -3.33029646e-02 -2.79832626e-02 1 5.40924576e-02 -5.93695124e-02 5.71750332e-02 | 5.40924576e-02 -5.93695124e-02 5.71750332e-02 2 -5.22506834e-03 -4.66965545e-02 -6.92972192e-02 | -5.22506834e-03 -4.66965545e-02 -6.92972192e-02 3 9.83862677e-02 5.04240546e-02 -4.19407848e-03 | 9.83862677e-02 5.04240546e-02 -4.19407848e-03 4 -1.08034878e-01 6.25563553e-02 -9.31962647e-02 | -1.08034878e-01 6.25563553e-02 -9.31962647e-02 5 -7.30079796e-03 5.82799083e-02 1.47075881e-02 | -7.30079796e-03 5.82799083e-02 1.47075881e-02 6 2.00336513e-02 -7.79123736e-03 -6.01368898e-02 | 2.00336513e-02 -7.79123736e-03 -6.01368898e-02 7 3.53985157e-02 2.65107981e-02 6.25192808e-03 | 3.53985157e-02 2.65107981e-02 6.25192808e-03 8 -3.73230538e-02 -3.51201646e-02 1.29171610e-02 | -3.73230538e-02 -3.51201646e-02 1.29171610e-02 9 -5.93696467e-02 -8.38063074e-02 1.07385771e-01 | -5.93696467e-02 -8.38063074e-02 1.07385771e-01 10 -1.71939128e-02 -8.49245241e-02 4.16572970e-02 | -1.71939128e-02 -8.49245241e-02 4.16572970e-02 11 4.27831359e-02 -2.48018629e-02 4.27984027e-02 | 4.27831359e-02 -2.48018629e-02 4.27984027e-02 12 -6.90017521e-02 1.16597950e-02 -1.53381571e-02 | -6.90017521e-02 1.16597950e-02 -1.53381571e-02 13 -2.39983616e-03 5.98671197e-02 4.10161831e-02 | -2.39983616e-03 5.98671197e-02 4.10161831e-02 14 5.96255680e-02 8.48439596e-02 -6.70166318e-02 | 5.96255680e-02 8.48439596e-02 -6.70166318e-02 15 1.66265950e-02 2.16711373e-02 1.32531390e-02 | 1.66265950e-02 2.16711373e-02 1.32531390e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user09 (Configuration in file "config-user09.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.41484667670511766 V(r_1+c,...,r_N+c) = -0.41484667670511766 V(r_1,...,r_N) = -0.41484667670511766 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.85933616e-02 -1.20569652e-02 -1.98022418e-02 | -1.85933616e-02 -1.20569652e-02 -1.98022418e-02 1 -3.98508992e-02 -1.96716881e-02 -4.45334888e-03 | -3.98508992e-02 -1.96716881e-02 -4.45334888e-03 2 1.82603328e-02 -3.83850893e-02 -5.29187003e-02 | 1.82603328e-02 -3.83850893e-02 -5.29187003e-02 3 8.55590574e-02 -1.34000998e-02 -2.94146854e-02 | 8.55590574e-02 -1.34000998e-02 -2.94146854e-02 4 -7.76936650e-02 -2.09760978e-02 -5.92500378e-02 | -7.76936650e-02 -2.09760978e-02 -5.92500378e-02 5 -6.74930415e-03 1.03927803e-01 2.73920556e-02 | -6.74930415e-03 1.03927803e-01 2.73920556e-02 6 3.60889875e-02 -7.90301805e-03 -7.64811475e-02 | 3.60889875e-02 -7.90301805e-03 -7.64811475e-02 7 7.60425124e-02 5.43400545e-02 -2.81305512e-02 | 7.60425124e-02 5.43400545e-02 -2.81305512e-02 8 -2.30242882e-02 -2.69807045e-02 1.47956608e-02 | -2.30242882e-02 -2.69807045e-02 1.47956608e-02 9 -1.06395268e-02 -1.96418262e-02 5.88593128e-02 | -1.06395268e-02 -1.96418262e-02 5.88593128e-02 10 -6.29079272e-03 -7.06230823e-02 1.34587156e-02 | -6.29079272e-03 -7.06230823e-02 1.34587156e-02 11 3.30734374e-02 -6.56332739e-03 3.54698004e-02 | 3.30734374e-02 -6.56332739e-03 3.54698004e-02 12 -6.94191403e-02 1.13667770e-02 1.52044215e-02 | -6.94191403e-02 1.13667770e-02 1.52044215e-02 13 -1.84230634e-02 3.40643988e-02 3.46870671e-02 | -1.84230634e-02 3.40643988e-02 3.46870671e-02 14 -1.69305102e-02 -2.04490236e-03 3.65334663e-02 | -1.69305102e-02 -2.04490236e-03 3.65334663e-02 15 3.85902239e-02 3.45477673e-02 3.40502128e-02 | 3.85902239e-02 3.45477673e-02 3.40502128e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user10 (Configuration in file "config-user10.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.6509532635908979 V(r_1+c,...,r_N+c) = -0.6509532635908979 V(r_1,...,r_N) = -0.6509532635908977 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.99636586e-02 -2.08818588e-02 -4.31438315e-02 | -2.99636586e-02 -2.08818588e-02 -4.31438315e-02 1 6.45829241e-02 8.26662647e-02 -1.06491783e-01 | 6.45829241e-02 8.26662647e-02 -1.06491783e-01 2 -1.40898213e-03 -5.61178593e-02 -4.39350185e-02 | -1.40898213e-03 -5.61178593e-02 -4.39350185e-02 3 1.27683190e-01 -9.71646366e-02 2.51447262e-02 | 1.27683190e-01 -9.71646366e-02 2.51447262e-02 4 -3.58810799e-02 -3.49012764e-03 -5.84922920e-02 | -3.58810799e-02 -3.49012764e-03 -5.84922920e-02 5 4.02140031e-02 1.22676915e-01 -6.86784792e-02 | 4.02140031e-02 1.22676915e-01 -6.86784792e-02 6 -1.19554958e-01 1.51382689e-02 -1.74061859e-01 | -1.19554958e-01 1.51382689e-02 -1.74061859e-01 7 1.21417598e-01 1.30833224e-01 3.81324811e-02 | 1.21417598e-01 1.30833224e-01 3.81324811e-02 8 -1.18341813e-01 -1.24270599e-01 9.82878444e-02 | -1.18341813e-01 -1.24270599e-01 9.82878444e-02 9 -3.09414021e-02 -5.22669234e-03 8.11939626e-02 | -3.09414021e-02 -5.22669234e-03 8.11939626e-02 10 -3.96601121e-02 -1.65024049e-01 -5.24650027e-02 | -3.96601121e-02 -1.65024049e-01 -5.24650027e-02 11 1.42944930e-01 5.66489330e-02 1.23568813e-01 | 1.42944930e-01 5.66489330e-02 1.23568813e-01 12 -1.30220198e-01 -5.17292913e-02 2.67785474e-02 | -1.30220198e-01 -5.17292913e-02 2.67785474e-02 13 4.99942134e-04 5.75757238e-02 9.46541595e-02 | 4.99942134e-04 5.75757238e-02 9.46541595e-02 14 -1.39180316e-02 3.18235904e-02 3.45439151e-02 | -1.39180316e-02 3.18235904e-02 3.45439151e-02 15 2.25476493e-02 2.65421944e-02 2.49638162e-02 | 2.25476493e-02 2.65421944e-02 2.49638162e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user11 (Configuration in file "config-user11.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5594866457713852 V(r_1+c,...,r_N+c) = -0.5594866457713852 V(r_1,...,r_N) = -0.5594866457713852 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.37836853e-02 -2.66181308e-02 -2.25651203e-02 | -2.37836853e-02 -2.66181308e-02 -2.25651203e-02 1 8.62580025e-02 -1.59743550e-01 7.86350628e-02 | 8.62580025e-02 -1.59743550e-01 7.86350628e-02 2 8.27795872e-03 -2.74915370e-02 -2.61935934e-02 | 8.27795872e-03 -2.74915370e-02 -2.61935934e-02 3 5.68755122e-02 -1.67368142e-02 -1.20655367e-02 | 5.68755122e-02 -1.67368142e-02 -1.20655367e-02 4 -1.70627965e-01 9.22068217e-02 -1.77400446e-01 | -1.70627965e-01 9.22068217e-02 -1.77400446e-01 5 1.31209778e-03 1.42810879e-01 3.34131432e-02 | 1.31209778e-03 1.42810879e-01 3.34131432e-02 6 4.82103788e-03 -2.03753305e-02 -1.00899829e-01 | 4.82103788e-03 -2.03753305e-02 -1.00899829e-01 7 7.45752959e-02 6.03648079e-02 1.15133205e-02 | 7.45752959e-02 6.03648079e-02 1.15133205e-02 8 -7.73055747e-02 -7.42900517e-02 -1.53360972e-02 | -7.73055747e-02 -7.42900517e-02 -1.53360972e-02 9 -1.07182863e-02 4.39755172e-02 1.19446725e-01 | -1.07182863e-02 4.39755172e-02 1.19446725e-01 10 3.98313479e-02 -1.07850893e-01 -3.62197440e-02 | 3.98313479e-02 -1.07850893e-01 -3.62197440e-02 11 4.71936300e-02 5.52165709e-04 4.59940886e-02 | 4.71936300e-02 5.52165709e-04 4.59940886e-02 12 -8.49172256e-02 2.69866388e-02 3.37804784e-02 | -8.49172256e-02 2.69866388e-02 3.37804784e-02 13 -3.52111631e-02 4.62008996e-02 4.62352599e-02 | -3.52111631e-02 4.62008996e-02 4.62352599e-02 14 2.22191364e-02 -2.21323617e-02 -1.54449664e-02 | 2.22191364e-02 -2.21323617e-02 -1.54449664e-02 15 6.11998809e-02 4.21409381e-02 3.71072542e-02 | 6.11998809e-02 4.21409381e-02 3.71072542e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user12 (Configuration in file "config-user12.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5292343691634847 V(r_1+c,...,r_N+c) = -0.5292343691634847 V(r_1,...,r_N) = -0.5292343691634847 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.00058644e-02 -4.66547556e-02 -4.94929446e-02 | -5.00058644e-02 -4.66547556e-02 -4.94929446e-02 1 -6.74080149e-03 5.85683323e-02 -6.23884712e-02 | -6.74080149e-03 5.85683323e-02 -6.23884712e-02 2 3.04888753e-02 -4.37212209e-02 -4.27856992e-02 | 3.04888753e-02 -4.37212209e-02 -4.27856992e-02 3 4.95225191e-02 -3.44657130e-02 -2.44148450e-02 | 4.95225191e-02 -3.44657130e-02 -2.44148450e-02 4 -2.77458936e-02 2.89162343e-02 -2.88227365e-02 | -2.77458936e-02 2.89162343e-02 -2.88227365e-02 5 -1.37993545e-02 5.27969862e-02 -2.49528212e-02 | -1.37993545e-02 5.27969862e-02 -2.49528212e-02 6 2.86948256e-04 7.49731724e-04 -5.35394876e-02 | 2.86948256e-04 7.49731724e-04 -5.35394876e-02 7 4.14090353e-02 5.13024222e-02 -8.59989551e-03 | 4.14090353e-02 5.13024222e-02 -8.59989551e-03 8 -5.55765306e-02 -5.40822333e-02 1.89046582e-02 | -5.55765306e-02 -5.40822333e-02 1.89046582e-02 9 -9.52368968e-02 3.20795493e-02 1.83428959e-01 | -9.52368968e-02 3.20795493e-02 1.83428959e-01 10 1.02219402e-01 -1.87209187e-01 -5.52789707e-02 | 1.02219402e-01 -1.87209187e-01 -5.52789707e-02 11 1.05696807e-01 -1.38017076e-02 8.51463098e-02 | 1.05696807e-01 -1.38017076e-02 8.51463098e-02 12 -8.33340158e-02 3.80175965e-02 6.74439767e-03 | -8.33340158e-02 3.80175965e-02 6.74439767e-03 13 -3.82773320e-02 5.59382411e-02 4.33023091e-02 | -3.82773320e-02 5.59382411e-02 4.33023091e-02 14 4.35431774e-03 2.77281718e-02 -2.29191089e-02 | 4.35431774e-03 2.77281718e-02 -2.29191089e-02 15 3.67387844e-02 3.38375516e-02 3.56683469e-02 | 3.67387844e-02 3.38375516e-02 3.56683469e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user13 (Configuration in file "config-user13.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5047306070709402 V(r_1+c,...,r_N+c) = -0.5047306070709402 V(r_1,...,r_N) = -0.5047306070709402 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.43560679e-02 -1.60802390e-02 -1.30497191e-02 | -1.43560679e-02 -1.60802390e-02 -1.30497191e-02 1 -2.78401892e-02 -4.11519705e-02 -2.07043998e-02 | -2.78401892e-02 -4.11519705e-02 -2.07043998e-02 2 8.13680909e-03 -2.14684050e-02 -1.69346610e-02 | 8.13680909e-03 -2.14684050e-02 -1.69346610e-02 3 1.40151619e-01 -1.12147723e-01 -6.24459941e-02 | 1.40151619e-01 -1.12147723e-01 -6.24459941e-02 4 -3.69080266e-02 1.31325217e-02 -4.66092196e-02 | -3.69080266e-02 1.31325217e-02 -4.66092196e-02 5 -5.16179685e-03 7.60685519e-02 -2.26298001e-02 | -5.16179685e-03 7.60685519e-02 -2.26298001e-02 6 -3.43061621e-02 -3.26355791e-02 -1.41318421e-01 | -3.43061621e-02 -3.26355791e-02 -1.41318421e-01 7 9.72281389e-02 1.20954784e-01 2.96798652e-02 | 9.72281389e-02 1.20954784e-01 2.96798652e-02 8 -6.47281289e-02 -5.83797335e-02 -1.98930861e-02 | -6.47281289e-02 -5.83797335e-02 -1.98930861e-02 9 -3.72963100e-02 4.69286214e-02 9.41458672e-02 | -3.72963100e-02 4.69286214e-02 9.41458672e-02 10 6.31127699e-02 -9.00549276e-02 -1.22170139e-02 | 6.31127699e-02 -9.00549276e-02 -1.22170139e-02 11 3.94573755e-02 -3.31911318e-02 5.19422519e-02 | 3.94573755e-02 -3.31911318e-02 5.19422519e-02 12 -7.61124830e-02 -2.12920764e-03 2.35871760e-02 | -7.61124830e-02 -2.12920764e-03 2.35871760e-02 13 -3.13585123e-02 5.27018849e-02 5.66768353e-02 | -3.13585123e-02 5.27018849e-02 5.66768353e-02 14 -5.73531110e-02 5.51309169e-02 7.32581805e-02 | -5.73531110e-02 5.51309169e-02 7.32581805e-02 15 3.73340760e-02 4.23216358e-02 2.65121388e-02 | 3.73340760e-02 4.23216358e-02 2.65121388e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user14 (Configuration in file "config-user14.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.48180364990023755 V(r_1+c,...,r_N+c) = -0.48180364990023755 V(r_1,...,r_N) = -0.48180364990023755 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.03885933e-02 -1.64181840e-02 -2.21495314e-02 | -2.03885933e-02 -1.64181840e-02 -2.21495314e-02 1 -7.80156931e-02 -4.18168473e-02 3.99694647e-02 | -7.80156931e-02 -4.18168473e-02 3.99694647e-02 2 3.18730260e-02 -5.31245734e-02 -5.88503526e-02 | 3.18730260e-02 -5.31245734e-02 -5.88503526e-02 3 1.08198351e-01 -5.77126498e-02 -3.41080083e-02 | 1.08198351e-01 -5.77126498e-02 -3.41080083e-02 4 -8.43297145e-02 -3.65740478e-02 -9.96556474e-02 | -8.43297145e-02 -3.65740478e-02 -9.96556474e-02 5 4.35607236e-02 1.31069694e-01 2.67831449e-02 | 4.35607236e-02 1.31069694e-01 2.67831449e-02 6 6.14745863e-02 6.94794769e-02 -1.19373954e-01 | 6.14745863e-02 6.94794769e-02 -1.19373954e-01 7 3.82249837e-02 6.07535957e-02 -3.03511358e-02 | 3.82249837e-02 6.07535957e-02 -3.03511358e-02 8 -5.61460294e-02 -4.35356408e-02 4.65687209e-04 | -5.61460294e-02 -4.35356408e-02 4.65687209e-04 9 9.76216699e-03 -1.73910769e-03 6.69420536e-02 | 9.76216699e-03 -1.73910769e-03 6.69420536e-02 10 1.91697815e-02 -6.56709382e-02 2.13539026e-02 | 1.91697815e-02 -6.56709382e-02 2.13539026e-02 11 1.95902811e-02 -6.97654559e-03 2.55856486e-02 | 1.95902811e-02 -6.97654559e-03 2.55856486e-02 12 -8.27377883e-02 -2.87947481e-02 1.56803735e-02 | -8.27377883e-02 -2.87947481e-02 1.56803735e-02 13 1.33673622e-02 4.54180894e-02 4.99993551e-02 | 1.33673622e-02 4.54180894e-02 4.99993551e-02 14 -5.40599668e-02 1.47320214e-02 7.26701768e-02 | -5.40599668e-02 1.47320214e-02 7.26701768e-02 15 3.04565235e-02 3.09104053e-02 4.50388225e-02 | 3.04565235e-02 3.09104053e-02 4.50388225e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user15 (Configuration in file "config-user15.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.4666248079827492 V(r_1+c,...,r_N+c) = -0.4666248079827492 V(r_1,...,r_N) = -0.4666248079827492 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.69614691e-02 -3.32054049e-02 -3.33141032e-02 | -4.69614691e-02 -3.32054049e-02 -3.33141032e-02 1 -1.38691628e-02 8.13741458e-03 -1.76986998e-02 | -1.38691628e-02 8.13741458e-03 -1.76986998e-02 2 3.54223820e-02 -4.61032902e-02 -4.93551280e-02 | 3.54223820e-02 -4.61032902e-02 -4.93551280e-02 3 8.09124496e-02 -2.79908855e-02 -2.02635572e-02 | 8.09124496e-02 -2.79908855e-02 -2.02635572e-02 4 -2.98551420e-02 1.10968415e-02 -2.18880643e-02 | -2.98551420e-02 1.10968415e-02 -2.18880643e-02 5 -2.71418649e-02 6.17623224e-02 -2.10853149e-02 | -2.71418649e-02 6.17623224e-02 -2.10853149e-02 6 2.00903782e-02 1.63796475e-02 -6.06120741e-02 | 2.00903782e-02 1.63796475e-02 -6.06120741e-02 7 8.55804481e-02 6.43273960e-02 -5.15570123e-02 | 8.55804481e-02 6.43273960e-02 -5.15570123e-02 8 -6.28836581e-02 -7.65176715e-02 1.20646726e-02 | -6.28836581e-02 -7.65176715e-02 1.20646726e-02 9 -5.43366868e-03 3.73553813e-03 1.16654034e-01 | -5.43366868e-03 3.73553813e-03 1.16654034e-01 10 3.36429397e-02 -8.98477461e-02 -5.03626514e-03 | 3.36429397e-02 -8.98477461e-02 -5.03626514e-03 11 4.11082907e-02 -9.11336964e-03 3.94300671e-02 | 4.11082907e-02 -9.11336964e-03 3.94300671e-02 12 -9.55903927e-02 5.00984263e-02 -2.21863849e-02 | -9.55903927e-02 5.00984263e-02 -2.21863849e-02 13 -3.45145132e-03 4.57855858e-02 5.08528009e-02 | -3.45145132e-03 4.57855858e-02 5.08528009e-02 14 -2.37364967e-02 9.46998890e-04 5.63457133e-02 | -2.37364967e-02 9.46998890e-04 5.63457133e-02 15 1.21664179e-02 2.05081968e-02 2.76493157e-02 | 1.21664179e-02 2.05081968e-02 2.76493157e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user16 (Configuration in file "config-user16.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.45984877857084167 V(r_1+c,...,r_N+c) = -0.45984877857084167 V(r_1,...,r_N) = -0.4598487785708422 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.28777679e-02 -2.82270556e-02 -1.67501274e-02 | -2.28777679e-02 -2.82270556e-02 -1.67501274e-02 1 -3.35804636e-02 -4.49319544e-02 -2.66306759e-02 | -3.35804636e-02 -4.49319544e-02 -2.66306759e-02 2 1.80777380e-02 -3.57841116e-02 -3.31799747e-02 | 1.80777380e-02 -3.57841116e-02 -3.31799747e-02 3 9.77419385e-02 -3.75663194e-02 -4.45245969e-02 | 9.77419385e-02 -3.75663194e-02 -4.45245969e-02 4 -3.17955016e-02 1.73465482e-02 -3.00940848e-02 | -3.17955016e-02 1.73465482e-02 -3.00940848e-02 5 -6.57316862e-02 1.25498973e-01 -2.79826983e-02 | -6.57316862e-02 1.25498973e-01 -2.79826983e-02 6 3.85538300e-02 8.50326834e-03 -1.20422305e-01 | 3.85538300e-02 8.50326834e-03 -1.20422305e-01 7 4.04197172e-02 3.83268212e-02 -2.14869872e-02 | 4.04197172e-02 3.83268212e-02 -2.14869872e-02 8 -4.46750930e-02 -4.65157053e-02 8.38041371e-03 | -4.46750930e-02 -4.65157053e-02 8.38041371e-03 9 -6.42281224e-04 -2.62798701e-03 6.81505273e-02 | -6.42281224e-04 -2.62798701e-03 6.81505273e-02 10 2.25740019e-02 -9.18131616e-02 2.56309881e-02 | 2.25740019e-02 -9.18131616e-02 2.56309881e-02 11 4.79842017e-02 -1.62936978e-02 7.05079655e-02 | 4.79842017e-02 -1.62936978e-02 7.05079655e-02 12 -8.52932474e-02 4.43822134e-02 2.95525681e-02 | -8.52932474e-02 4.43822134e-02 2.95525681e-02 13 -1.39994906e-02 2.12943981e-02 2.11416455e-02 | -1.39994906e-02 2.12943981e-02 2.11416455e-02 14 1.18521493e-02 2.90756260e-02 7.85287659e-02 | 1.18521493e-02 2.90756260e-02 7.85287659e-02 15 2.13919548e-02 1.93321441e-02 1.91785758e-02 | 2.13919548e-02 1.93321441e-02 1.91785758e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user17 (Configuration in file "config-user17.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.49706073044639904 V(r_1+c,...,r_N+c) = -0.49706073044639904 V(r_1,...,r_N) = -0.49706073044639904 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.22675610e-02 -3.81335021e-02 -3.20113541e-02 | -2.22675610e-02 -3.81335021e-02 -3.20113541e-02 1 -4.21679265e-02 -1.22610047e-01 8.24409056e-02 | -4.21679265e-02 -1.22610047e-01 8.24409056e-02 2 7.43437576e-03 -3.25673483e-02 -2.46069633e-02 | 7.43437576e-03 -3.25673483e-02 -2.46069633e-02 3 1.02903913e-01 -3.56037537e-02 -2.60982493e-02 | 1.02903913e-01 -3.56037537e-02 -2.60982493e-02 4 -8.29967786e-02 2.85792687e-02 -9.00661497e-02 | -8.29967786e-02 2.85792687e-02 -9.00661497e-02 5 1.90660924e-02 1.09521386e-01 -2.40192864e-02 | 1.90660924e-02 1.09521386e-01 -2.40192864e-02 6 8.21265893e-02 7.72843428e-02 -1.61506626e-01 | 8.21265893e-02 7.72843428e-02 -1.61506626e-01 7 3.09818426e-02 4.73397175e-02 -1.64200464e-02 | 3.09818426e-02 4.73397175e-02 -1.64200464e-02 8 -4.97041255e-02 -7.38770058e-02 -1.85336475e-02 | -4.97041255e-02 -7.38770058e-02 -1.85336475e-02 9 2.03516240e-02 1.45042862e-02 8.54254673e-02 | 2.03516240e-02 1.45042862e-02 8.54254673e-02 10 -3.36673170e-02 -7.98552199e-02 -4.44485509e-02 | -3.36673170e-02 -7.98552199e-02 -4.44485509e-02 11 5.69279866e-02 3.22338260e-02 7.68873347e-02 | 5.69279866e-02 3.22338260e-02 7.68873347e-02 12 -1.02242810e-01 -5.78708249e-03 5.15062225e-02 | -1.02242810e-01 -5.78708249e-03 5.15062225e-02 13 1.43170090e-03 3.33676953e-02 4.14294262e-02 | 1.43170090e-03 3.33676953e-02 4.14294262e-02 14 -2.81527127e-03 3.30637879e-02 8.46409596e-02 | -2.81527127e-03 3.30637879e-02 8.46409596e-02 15 1.46376649e-02 1.25396493e-02 1.53805579e-02 | 1.46376649e-02 1.25396493e-02 1.53805579e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user18 (Configuration in file "config-user18.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5331903698818916 V(r_1+c,...,r_N+c) = -0.5331903698818916 V(r_1,...,r_N) = -0.5331903698818916 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.26020622e-02 -9.25634195e-02 -6.09652353e-02 | -7.26020622e-02 -9.25634195e-02 -6.09652353e-02 1 5.38932377e-02 1.79039116e-02 3.10244166e-02 | 5.38932377e-02 1.79039116e-02 3.10244166e-02 2 -1.15771513e-02 -6.07292020e-02 -5.62076549e-02 | -1.15771513e-02 -6.07292020e-02 -5.62076549e-02 3 9.15282209e-02 7.77735646e-04 2.41029276e-02 | 9.15282209e-02 7.77735646e-04 2.41029276e-02 4 -3.09549335e-02 3.86171095e-02 -3.22747101e-02 | -3.09549335e-02 3.86171095e-02 -3.22747101e-02 5 -1.67466368e-02 6.68381186e-02 -2.75106835e-02 | -1.67466368e-02 6.68381186e-02 -2.75106835e-02 6 -9.56529691e-02 -8.11836192e-02 -1.66701239e-01 | -9.56529691e-02 -8.11836192e-02 -1.66701239e-01 7 1.33516841e-01 1.49878126e-01 8.93986474e-02 | 1.33516841e-01 1.49878126e-01 8.93986474e-02 8 -4.43613677e-02 -4.40463042e-02 9.69696898e-03 | -4.43613677e-02 -4.40463042e-02 9.69696898e-03 9 -1.69976209e-02 -3.70819119e-02 9.98787663e-02 | -1.69976209e-02 -3.70819119e-02 9.98787663e-02 10 -3.30962709e-02 -1.06980543e-01 -3.18509138e-02 | -3.30962709e-02 -1.06980543e-01 -3.18509138e-02 11 9.72758942e-02 4.49321481e-03 8.39980368e-02 | 9.72758942e-02 4.49321481e-03 8.39980368e-02 12 -9.01351707e-02 1.60482770e-02 1.48186659e-03 | -9.01351707e-02 1.60482770e-02 1.48186659e-03 13 -2.61663175e-03 4.90915449e-02 4.52918534e-02 | -2.61663175e-03 4.90915449e-02 4.52918534e-02 14 1.42295951e-02 5.38706372e-02 -2.77592592e-02 | 1.42295951e-02 5.38706372e-02 -2.77592592e-02 15 2.42970260e-02 2.50663245e-02 1.83962121e-02 | 2.42970260e-02 2.50663245e-02 1.83962121e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user19 (Configuration in file "config-user19.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.3785781226220385 V(r_1+c,...,r_N+c) = -0.3785781226220385 V(r_1,...,r_N) = -0.3785781226220385 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.88386758e-02 -4.24069196e-02 -3.52188976e-02 | -3.88386758e-02 -4.24069196e-02 -3.52188976e-02 1 -3.66922131e-02 -5.93731311e-02 2.99569014e-02 | -3.66922131e-02 -5.93731311e-02 2.99569014e-02 2 1.32939940e-02 -2.60243804e-02 -1.87990346e-02 | 1.32939940e-02 -2.60243804e-02 -1.87990346e-02 3 7.88699649e-02 -2.88986297e-02 -2.60647109e-02 | 7.88699649e-02 -2.88986297e-02 -2.60647109e-02 4 -4.73664704e-02 2.16800377e-02 -4.23731730e-02 | -4.73664704e-02 2.16800377e-02 -4.23731730e-02 5 -1.08211396e-02 6.40959422e-02 -1.86139003e-02 | -1.08211396e-02 6.40959422e-02 -1.86139003e-02 6 5.07133362e-02 3.18771141e-02 -9.95497635e-02 | 5.07133362e-02 3.18771141e-02 -9.95497635e-02 7 3.50024895e-02 3.70680546e-02 -7.83783559e-03 | 3.50024895e-02 3.70680546e-02 -7.83783559e-03 8 -3.57675016e-02 -3.46450215e-02 -2.66237045e-03 | -3.57675016e-02 -3.46450215e-02 -2.66237045e-03 9 -1.40991255e-02 1.28183242e-02 6.69009706e-02 | -1.40991255e-02 1.28183242e-02 6.69009706e-02 10 8.74862737e-03 -6.20022331e-02 -1.76170323e-02 | 8.74862737e-03 -6.20022331e-02 -1.76170323e-02 11 3.26281723e-02 8.27856931e-03 3.52577190e-02 | 3.26281723e-02 8.27856931e-03 3.52577190e-02 12 -6.02188677e-02 3.50456617e-03 1.98859317e-02 | -6.02188677e-02 3.50456617e-03 1.98859317e-02 13 -9.69960326e-03 2.87574124e-02 4.37911201e-02 | -9.69960326e-03 2.87574124e-02 4.37911201e-02 14 1.76079648e-02 3.46930948e-02 6.23663309e-02 | 1.76079648e-02 3.46930948e-02 6.23663309e-02 15 1.66390479e-02 1.05771999e-02 1.05777446e-02 | 1.66390479e-02 1.05771999e-02 1.05777446e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user20 (Configuration in file "config-user20.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -0.5695444779831386 V(r_1+c,...,r_N+c) = -0.5695444779831386 V(r_1,...,r_N) = -0.5695444779831386 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.87543191e-02 -3.37936584e-02 -2.50222225e-02 | -3.87543191e-02 -3.37936584e-02 -2.50222225e-02 1 -4.51958180e-02 -1.39804565e-01 5.40854289e-02 | -4.51958180e-02 -1.39804565e-01 5.40854289e-02 2 3.13857687e-02 -3.71734989e-02 -2.41298787e-02 | 3.13857687e-02 -3.71734989e-02 -2.41298787e-02 3 1.13907065e-01 -6.68799123e-02 -5.39446675e-02 | 1.13907065e-01 -6.68799123e-02 -5.39446675e-02 4 -1.15732430e-01 2.82345907e-02 -9.39724215e-02 | -1.15732430e-01 2.82345907e-02 -9.39724215e-02 5 -4.19298499e-02 1.30839705e-01 2.88097127e-02 | -4.19298499e-02 1.30839705e-01 2.88097127e-02 6 8.72208086e-02 2.63485489e-02 -1.84533430e-01 | 8.72208086e-02 2.63485489e-02 -1.84533430e-01 7 9.39983414e-02 1.06113660e-01 -9.76258854e-03 | 9.39983414e-02 1.06113660e-01 -9.76258854e-03 8 -4.19328143e-02 -2.99968471e-02 -3.03373285e-03 | -4.19328143e-02 -2.99968471e-02 -3.03373285e-03 9 -5.76340075e-02 4.87633149e-02 1.13574821e-01 | -5.76340075e-02 4.87633149e-02 1.13574821e-01 10 5.23324961e-02 -1.10092142e-01 -5.39557900e-02 | 5.23324961e-02 -1.10092142e-01 -5.39557900e-02 11 4.65595713e-02 -8.59032561e-03 4.30147191e-02 | 4.65595713e-02 -8.59032561e-03 4.30147191e-02 12 -5.65291845e-02 -1.30691021e-02 1.11116565e-02 | -5.65291845e-02 -1.30691021e-02 1.11116565e-02 13 5.75414864e-03 2.96885412e-02 3.19750264e-02 | 5.75414864e-03 2.96885412e-02 3.19750264e-02 14 -4.98338377e-02 3.81552959e-02 1.31438640e-01 | -4.98338377e-02 3.81552959e-02 1.31438640e-01 15 1.63840619e-02 3.12563943e-02 3.43447263e-02 | 1.63840619e-02 3.12563943e-02 3.43447263e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ERROR: Unable to perform verification check. Message = [Errno 36] File name too long: 'output/config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZruser01user02user03user04user05user06user07user08user09user10user11user12user13user14user15user16user17user18user19user20.xyz'