!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LennardJones612_UniversalShifted__MO_959249795837_002 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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 U V W Xe Y Yb Zn Zr 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 = -4.16187717e-01 -2.95000434e+00 -9.96928572e-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)) = 86657.3868855 V(r_1+c,...,r_N+c) = 86657.3868855 V(r_1,...,r_N) = 86657.3868855 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 = 4.49278172e-01 -4.41205989e-01 3.07783866e+00 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)) = 57.1047173054 V(r_1+c,...,r_N+c) = 57.1047173054 V(r_1,...,r_N) = 57.1047173054 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 = -2.45853455e+00 -1.53585859e+00 -1.21092966e+00 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)) = -79.7474372311 V(r_1+c,...,r_N+c) = -79.7474372311 V(r_1,...,r_N) = -79.7474372311 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 = -8.31943811e-01 -1.56684319e+00 2.59277387e+00 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)) = 928.835591186 V(r_1+c,...,r_N+c) = 928.835591186 V(r_1,...,r_N) = 928.835591186 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 = 2.35105783e+00 -1.56027870e+00 -1.38118132e+00 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)) = -0.26180082889 V(r_1+c,...,r_N+c) = -0.26180082889 V(r_1,...,r_N) = -0.26180082889 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 = 5.75772069e-03 -2.81335515e+00 1.39807155e+00 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)) = -112.358686883 V(r_1+c,...,r_N+c) = -112.358686883 V(r_1,...,r_N) = -112.358686883 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 = -1.33882232e+00 -5.61252311e-01 -2.78606444e+00 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)) = 197.745514295 V(r_1+c,...,r_N+c) = 197.745514295 V(r_1,...,r_N) = 197.745514295 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 = 2.77056696e+00 8.39484527e-01 -1.22017576e+00 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)) = -11.402434819 V(r_1+c,...,r_N+c) = -11.402434819 V(r_1,...,r_N) = -11.402434819 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 = 1.39007149e+00 1.34788936e+00 2.47396442e+00 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)) = -20.4213545341 V(r_1+c,...,r_N+c) = -20.4213545341 V(r_1,...,r_N) = -20.4213545341 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 = -1.47519300e-01 2.39479858e+00 -2.02799956e+00 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)) = 71261.2701709 V(r_1+c,...,r_N+c) = 71261.2701709 V(r_1,...,r_N) = 71261.2701709 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 = -1.80167006e+00 -7.27062674e-02 2.57260631e+00 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)) = -7.4388919743 V(r_1+c,...,r_N+c) = -7.4388919743 V(r_1,...,r_N) = -7.4388919743 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 = 1.78179905e+00 2.44634272e+00 8.42735920e-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)) = 151.457148077 V(r_1+c,...,r_N+c) = 151.457148077 V(r_1,...,r_N) = 151.457148077 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 = -3.00156509e+00 8.05500749e-01 -4.59760766e-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)) = 424.802538053 V(r_1+c,...,r_N+c) = 424.802538053 V(r_1,...,r_N) = 424.802538053 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 = -3.03378915e+00 6.49634201e-01 4.93663016e-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)) = 2927.03251581 V(r_1+c,...,r_N+c) = 2927.03251581 V(r_1,...,r_N) = 2927.03251581 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 = 2.91896173e+00 -6.49659413e-01 9.62917178e-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)) = -50.9626443165 V(r_1+c,...,r_N+c) = -50.9626443165 V(r_1,...,r_N) = -50.9626443165 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 = 8.50497627e-01 2.82508050e+00 -1.07943426e+00 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)) = -21.5275869904 V(r_1+c,...,r_N+c) = -21.5275869904 V(r_1,...,r_N) = -21.5275869904 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 = 2.28074554e-01 -1.57089378e+00 2.71106605e+00 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)) = 129.456711168 V(r_1+c,...,r_N+c) = 129.456711168 V(r_1,...,r_N) = 129.456711168 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 = 2.66913090e+00 -1.65575235e+00 6.18772295e-02 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)) = 3.18619528067 V(r_1+c,...,r_N+c) = 3.18619528067 V(r_1,...,r_N) = 3.18619528067 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 = -2.56133352e+00 -1.14188126e+00 1.41607986e+00 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)) = 26108.8034057 V(r_1+c,...,r_N+c) = 26108.8034057 V(r_1,...,r_N) = 26108.8034057 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 = 2.71388436e+00 -1.01640989e+00 -1.21299095e+00 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)) = 682.154417764 V(r_1+c,...,r_N+c) = 682.154417764 V(r_1,...,r_N) = 682.154417764 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 = -1.77525118e+00 1.85005873e+00 -1.81531549e+00 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)) = -80.5569553479 V(r_1+c,...,r_N+c) = -80.5569553479 V(r_1,...,r_N) = -80.5569553479 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 = -2.01490615e+00 9.55062027e-01 2.21305538e+00 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)) = 1570.37563373 V(r_1+c,...,r_N+c) = 1570.37563373 V(r_1,...,r_N) = 1570.37563373 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 = -2.05871396e+00 -1.14390758e+00 2.07912883e+00 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)) = -1.33550862047 V(r_1+c,...,r_N+c) = -1.33550862047 V(r_1,...,r_N) = -1.33550862047 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 = -1.06416339e+00 2.04265137e+00 -2.13652429e+00 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)) = -37.7524484126 V(r_1+c,...,r_N+c) = -37.7524484126 V(r_1,...,r_N) = -37.7524484126 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 = -1.91343942e+00 1.94017897e+00 1.56334883e+00 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)) = 342.030151179 V(r_1+c,...,r_N+c) = 342.030151179 V(r_1,...,r_N) = 342.030151179 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 = 1.73997193e+00 1.22006905e+00 2.31377043e+00 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)) = 42346.3438197 V(r_1+c,...,r_N+c) = 42346.3438197 V(r_1,...,r_N) = 42346.3438197 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 = 7.44884143e-01 2.59668300e+00 -1.60374231e+00 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)) = -46.138127898 V(r_1+c,...,r_N+c) = -46.138127898 V(r_1,...,r_N) = -46.138127898 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 = -1.85770927e+00 1.75266887e+00 -1.82939129e+00 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)) = 571.845787988 V(r_1+c,...,r_N+c) = 571.845787988 V(r_1,...,r_N) = 571.845787988 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 = -4.59885407e-01 2.83494927e+00 -1.27325270e+00 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)) = -101.077810789 V(r_1+c,...,r_N+c) = -101.077810789 V(r_1,...,r_N) = -101.077810789 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 = -1.13397466e+00 9.13454230e-01 -2.78375776e+00 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)) = 9011.84261011 V(r_1+c,...,r_N+c) = 9011.84261011 V(r_1,...,r_N) = 9011.84261011 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 = 1.98212276e+00 -1.69082411e+00 1.75553628e+00 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)) = 3809.21712679 V(r_1+c,...,r_N+c) = 3809.21712679 V(r_1,...,r_N) = 3809.21712679 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 = -1.41359336e+00 -1.77831053e+00 -2.17001610e+00 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)) = 462.336374007 V(r_1+c,...,r_N+c) = 462.336374007 V(r_1,...,r_N) = 462.336374007 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 = 2.88116095e+00 1.22936756e+00 -2.39105350e-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)) = 3127.88357447 V(r_1+c,...,r_N+c) = 3127.88357447 V(r_1,...,r_N) = 3127.88357447 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 = -1.22889616e+00 -2.87308987e+00 3.23686915e-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)) = -0.955917264017 V(r_1+c,...,r_N+c) = -0.955917264017 V(r_1,...,r_N) = -0.955917264017 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 = 9.63798945e-02 1.12052690e+00 -2.93338282e+00 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)) = -40.0852804869 V(r_1+c,...,r_N+c) = -40.0852804869 V(r_1,...,r_N) = -40.0852804869 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 = Fm (Configuration in file "config-Fm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.36884086e+00 -2.82175409e+00 -1.83256470e-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)) = 383.496143691 V(r_1+c,...,r_N+c) = 383.496143691 V(r_1,...,r_N) = 383.496143691 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 3.43348299e+01 2.83615010e+01 2.59063132e+01 | 3.43348299e+01 2.83615010e+01 2.59063132e+01 1 2.92457149e+02 -2.44735325e+02 -1.02017335e+02 | 2.92457149e+02 -2.44735325e+02 -1.02017335e+02 2 -1.72008681e+02 1.91890560e+02 2.64061213e+02 | -1.72008681e+02 1.91890560e+02 2.64061213e+02 3 -1.85747527e+02 -6.94932512e+01 5.25216100e+01 | -1.85747527e+02 -6.94932512e+01 5.25216100e+01 4 4.64784958e+01 4.13365431e+01 7.42404049e+01 | 4.64784958e+01 4.13365431e+01 7.42404049e+01 5 -9.17165261e+01 -1.30946557e+02 3.65928197e+01 | -9.17165261e+01 -1.30946557e+02 3.65928197e+01 6 6.68321859e+01 8.46059676e+01 1.41821565e+02 | 6.68321859e+01 8.46059676e+01 1.41821565e+02 7 -2.34112543e+02 -2.97830140e+02 7.55659949e+01 | -2.34112543e+02 -2.97830140e+02 7.55659949e+01 8 1.80149946e+02 1.42220763e+02 1.29452821e+02 | 1.80149946e+02 1.42220763e+02 1.29452821e+02 9 -1.44432599e+02 -1.44801568e+02 -1.74036860e+02 | -1.44432599e+02 -1.44801568e+02 -1.74036860e+02 10 -2.25802946e+01 2.05748213e+02 -1.73726453e+02 | -2.25802946e+01 2.05748213e+02 -1.73726453e+02 11 -1.17214217e+02 1.12359963e+02 -1.82477021e+02 | -1.17214217e+02 1.12359963e+02 -1.82477021e+02 12 1.24820648e+02 6.45123191e+01 -4.94146607e+01 | 1.24820648e+02 6.45123191e+01 -4.94146607e+01 13 4.61033610e+01 -5.20717934e+01 -7.22569823e+01 | 4.61033610e+01 -5.20717934e+01 -7.22569823e+01 14 2.25881155e+02 1.26440542e+02 -4.41263294e+00 | 2.25881155e+02 1.26440542e+02 -4.41263294e+00 15 -4.92453843e+01 -5.75977371e+01 -4.18207965e+01 | -4.92453843e+01 -5.75977371e+01 -4.18207965e+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 = -2.97909909e+00 -9.66973928e-01 2.43996830e-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)) = 82417.6145631 V(r_1+c,...,r_N+c) = 82417.6145631 V(r_1,...,r_N) = 82417.6145631 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 1.61074842e+04 1.22555792e+04 1.14444311e+04 | 1.61074842e+04 1.22555792e+04 1.14444311e+04 1 2.26115233e+04 3.25078832e+04 -4.13961606e+04 | 2.26115233e+04 3.25078832e+04 -4.13961606e+04 2 -4.21527058e+03 9.92761297e+03 7.78149331e+03 | -4.21527058e+03 9.92761297e+03 7.78149331e+03 3 -3.83437117e+04 3.00036259e+04 -1.38831548e+04 | -3.83437117e+04 3.00036259e+04 -1.38831548e+04 4 3.59134942e+04 2.36932321e+04 3.16399178e+04 | 3.59134942e+04 2.36932321e+04 3.16399178e+04 5 -2.23444512e+04 -4.34537396e+04 -3.23060283e+04 | -2.23444512e+04 -4.34537396e+04 -3.23060283e+04 6 1.95220196e+04 -2.83480568e+04 7.83695299e+04 | 1.95220196e+04 -2.83480568e+04 7.83695299e+04 7 -3.68167760e+04 -4.06758868e+04 -1.94195475e+04 | -3.68167760e+04 -4.06758868e+04 -1.94195475e+04 8 1.64051104e+04 1.87579885e+04 1.21651408e+04 | 1.64051104e+04 1.87579885e+04 1.21651408e+04 9 -6.20588485e+03 -6.82572702e+03 -2.53287014e+04 | -6.20588485e+03 -6.82572702e+03 -2.53287014e+04 10 -2.41132626e+03 7.13731789e+03 1.76850936e+03 | -2.41132626e+03 7.13731789e+03 1.76850936e+03 11 -2.01507914e+04 1.15553302e+04 -2.01471239e+04 | -2.01507914e+04 1.15553302e+04 -2.01471239e+04 12 9.54445922e+03 1.06203010e+03 -1.67172266e+03 | 9.54445922e+03 1.06203010e+03 -1.67172266e+03 13 7.49348849e+02 -5.93297537e+03 -5.13989929e+03 | 7.49348849e+02 -5.93297537e+03 -5.13989929e+03 14 1.60316820e+04 -1.07273845e+04 2.19586956e+04 | 1.60316820e+04 -1.07273845e+04 2.19586956e+04 15 -6.39690992e+03 -1.09368300e+04 -5.83537946e+03 | -6.39690992e+03 -1.09368300e+04 -5.83537946e+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 = 2.65913278e+00 -3.83871628e-01 -1.62826897e+00 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)) = -32.9157998521 V(r_1+c,...,r_N+c) = -32.9157998521 V(r_1,...,r_N) = -32.9157998521 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 -1.34043952e+00 -1.66623475e+00 -1.98529406e+00 | -1.34043952e+00 -1.66623475e+00 -1.98529406e+00 1 -2.04656733e+01 -2.17294985e+01 1.59676994e+01 | -2.04656733e+01 -2.17294985e+01 1.59676994e+01 2 2.68193797e+00 1.90376100e-01 -2.85001881e-01 | 2.68193797e+00 1.90376100e-01 -2.85001881e-01 3 2.56399031e-01 -3.19788286e+00 -2.83828108e+00 | 2.56399031e-01 -3.19788286e+00 -2.83828108e+00 4 -4.23226743e-01 -2.35948302e-01 -4.05305015e-01 | -4.23226743e-01 -2.35948302e-01 -4.05305015e-01 5 4.20731208e+00 -3.67443000e+00 6.96600447e+00 | 4.20731208e+00 -3.67443000e+00 6.96600447e+00 6 4.78037894e+00 6.93663975e+00 5.24761106e+00 | 4.78037894e+00 6.93663975e+00 5.24761106e+00 7 -1.68544034e+00 -4.30254459e+00 -9.02825646e+00 | -1.68544034e+00 -4.30254459e+00 -9.02825646e+00 8 1.61467979e+01 1.93057392e+01 -1.71793538e+01 | 1.61467979e+01 1.93057392e+01 -1.71793538e+01 9 -1.35929014e+00 -3.32494083e-01 3.10201113e+00 | -1.35929014e+00 -3.32494083e-01 3.10201113e+00 10 1.35160537e+00 -2.61347911e+00 5.87458934e-01 | 1.35160537e+00 -2.61347911e+00 5.87458934e-01 11 2.07876353e+00 -1.36764677e+00 1.93464388e+00 | 2.07876353e+00 -1.36764677e+00 1.93464388e+00 12 6.80670313e+00 7.38036614e+00 6.22005036e+00 | 6.80670313e+00 7.38036614e+00 6.22005036e+00 13 2.73590997e+00 -1.75476348e+01 -1.75596523e+01 | 2.73590997e+00 -1.75476348e+01 -1.75596523e+01 14 -1.52466374e+01 2.32108799e+01 9.41022695e+00 | -1.52466374e+01 2.32108799e+01 9.41022695e+00 15 -5.25100513e-01 -3.56207253e-01 -1.54561537e-01 | -5.25100513e-01 -3.56207253e-01 -1.54561537e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = -9.97955731e-02 2.82302939e+00 1.37482738e+00 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)) = 33638.1076968 V(r_1+c,...,r_N+c) = 33638.1076968 V(r_1,...,r_N) = 33638.1076968 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 1.06026585e+04 8.07773480e+03 7.98776718e+03 | 1.06026585e+04 8.07773480e+03 7.98776718e+03 1 -1.11297285e+04 -6.39914600e+03 -9.70997096e+03 | -1.11297285e+04 -6.39914600e+03 -9.70997096e+03 2 -7.70845984e+02 1.96772825e+03 1.89363139e+03 | -7.70845984e+02 1.96772825e+03 1.89363139e+03 3 -1.59683497e+03 2.00375578e+02 -9.62124678e+02 | -1.59683497e+03 2.00375578e+02 -9.62124678e+02 4 2.43860331e+03 -2.71377852e+03 1.97685385e+03 | 2.43860331e+03 -2.71377852e+03 1.97685385e+03 5 2.14572206e+04 -2.71318206e+04 7.45536679e+03 | 2.14572206e+04 -2.71318206e+04 7.45536679e+03 6 -5.73708431e+03 1.18319305e+04 1.71425418e+04 | -5.73708431e+03 1.18319305e+04 1.71425418e+04 7 -4.12300936e+03 -2.45885358e+03 -1.28818389e+03 | -4.12300936e+03 -2.45885358e+03 -1.28818389e+03 8 7.40257004e+02 6.07643565e+02 -9.99451711e+02 | 7.40257004e+02 6.07643565e+02 -9.99451711e+02 9 2.24154582e+03 -2.91652479e+03 -3.84679685e+03 | 2.24154582e+03 -2.91652479e+03 -3.84679685e+03 10 -2.54678047e+03 4.71674970e+03 2.68036147e+03 | -2.54678047e+03 4.71674970e+03 2.68036147e+03 11 -4.14477012e+02 -1.61843302e+02 -2.03251071e+02 | -4.14477012e+02 -1.61843302e+02 -2.03251071e+02 12 6.18248696e+04 6.24385409e+04 6.24446599e+04 | 6.18248696e+04 6.24385409e+04 6.24446599e+04 13 -5.76815524e+04 -6.49222982e+04 -6.44462756e+04 | -5.76815524e+04 -6.49222982e+04 -6.44462756e+04 14 -1.42254502e+04 1.76981388e+04 -1.90780164e+04 | -1.42254502e+04 1.76981388e+04 -1.90780164e+04 15 -1.07939162e+03 -8.34577162e+02 -1.04711118e+03 | -1.07939162e+03 -8.34577162e+02 -1.04711118e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.67805803e+00 1.31877439e-02 -1.64238719e+00 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)) = -82.828070358 V(r_1+c,...,r_N+c) = -82.828070358 V(r_1,...,r_N) = -82.828070358 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 4.26027701e+01 3.11454409e+01 4.04420106e+01 | 4.26027701e+01 3.11454409e+01 4.04420106e+01 1 -7.98445613e+00 -3.34494278e+01 -8.45781821e+01 | -7.98445613e+00 -3.34494278e+01 -8.45781821e+01 2 -2.19626828e+01 8.50760429e+00 8.20667653e+00 | -2.19626828e+01 8.50760429e+00 8.20667653e+00 3 9.52684152e+00 -1.51930744e+00 -2.00628365e+00 | 9.52684152e+00 -1.51930744e+00 -2.00628365e+00 4 -3.99491367e+00 5.13200020e+00 -4.55531079e+00 | -3.99491367e+00 5.13200020e+00 -4.55531079e+00 5 -2.46719547e+00 5.85696766e+00 -3.01145269e+00 | -2.46719547e+00 5.85696766e+00 -3.01145269e+00 6 -1.42619585e+01 -1.66194105e+01 1.88343269e+01 | -1.42619585e+01 -1.66194105e+01 1.88343269e+01 7 3.17933570e+00 2.14053948e+00 6.28558989e+00 | 3.17933570e+00 2.14053948e+00 6.28558989e+00 8 -5.14804804e+00 -5.10308842e+00 2.88289822e+00 | -5.14804804e+00 -5.10308842e+00 2.88289822e+00 9 -1.89305359e+00 -5.30197270e+00 5.89941202e+00 | -1.89305359e+00 -5.30197270e+00 5.89941202e+00 10 9.76908683e-01 -7.03227535e+00 4.20831219e+00 | 9.76908683e-01 -7.03227535e+00 4.20831219e+00 11 4.65958192e+00 -9.66501695e-01 4.32039014e+00 | 4.65958192e+00 -9.66501695e-01 4.32039014e+00 12 -8.24896068e+00 3.34180847e+00 1.80795501e+00 | -8.24896068e+00 3.34180847e+00 1.80795501e+00 13 -2.33720187e+00 5.78424313e+00 4.64826536e+00 | -2.33720187e+00 5.78424313e+00 4.64826536e+00 14 6.73103562e+00 5.54040090e+00 2.22639136e+00 | 6.73103562e+00 5.54040090e+00 2.22639136e+00 15 6.21997184e-01 2.54297890e+00 -5.61099898e+00 | 6.21997184e-01 2.54297890e+00 -5.61099898e+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 = -8.43405709e-01 -3.01660945e+00 2.41533875e-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)) = -11.0811195739 V(r_1+c,...,r_N+c) = -11.0811195739 V(r_1,...,r_N) = -11.0811195739 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 8.90722630e-01 -4.11425764e+00 -3.12295212e+00 | 8.90722630e-01 -4.11425764e+00 -3.12295212e+00 1 4.08021815e+00 4.92821802e+00 -1.04240692e+00 | 4.08021815e+00 4.92821802e+00 -1.04240692e+00 2 -7.53529229e+00 -9.73194207e+00 -1.25720694e+01 | -7.53529229e+00 -9.73194207e+00 -1.25720694e+01 3 1.01166996e+01 7.06849243e+00 1.10971832e+01 | 1.01166996e+01 7.06849243e+00 1.10971832e+01 4 -3.01695425e+00 2.90100181e+00 -1.03488094e+00 | -3.01695425e+00 2.90100181e+00 -1.03488094e+00 5 1.39156782e-01 2.00636130e+00 -2.90068398e-02 | 1.39156782e-01 2.00636130e+00 -2.90068398e-02 6 -5.75600892e-01 2.03770881e+00 -2.30480005e+00 | -5.75600892e-01 2.03770881e+00 -2.30480005e+00 7 1.33370740e+00 1.06971904e+00 -6.40345875e-01 | 1.33370740e+00 1.06971904e+00 -6.40345875e-01 8 -3.58794556e+00 -5.56677082e+00 3.97255391e+00 | -3.58794556e+00 -5.56677082e+00 3.97255391e+00 9 4.23088263e-01 -4.01905865e+00 1.14777915e+00 | 4.23088263e-01 -4.01905865e+00 1.14777915e+00 10 -2.25308610e+00 -4.01357610e+00 -7.90403745e-01 | -2.25308610e+00 -4.01357610e+00 -7.90403745e-01 11 3.81131794e+00 1.14510078e+00 3.20704882e+00 | 3.81131794e+00 1.14510078e+00 3.20704882e+00 12 -2.14830594e+00 4.41941772e-01 -5.43604245e-01 | -2.14830594e+00 4.41941772e-01 -5.43604245e-01 13 -2.19555052e+00 4.44396994e+00 1.87782902e+00 | -2.19555052e+00 4.44396994e+00 1.87782902e+00 14 3.13778136e-01 1.17866611e+00 4.81151967e-01 | 3.13778136e-01 1.17866611e+00 4.81151967e-01 15 2.04046649e-01 2.24425269e-01 2.96924054e-01 | 2.04046649e-01 2.24425269e-01 2.96924054e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = 4.44146010e-01 7.39876466e-01 3.02074851e+00 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)) = 51876.2328132 V(r_1+c,...,r_N+c) = 51876.2328132 V(r_1,...,r_N) = 51876.2328132 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 1.53358622e+02 1.17700017e+02 8.48118977e+02 | 1.53358622e+02 1.17700017e+02 8.48118977e+02 1 -2.07294485e+02 -4.48511038e+01 8.74144781e+01 | -2.07294485e+02 -4.48511038e+01 8.74144781e+01 2 2.41578456e+05 -3.51431459e+05 -1.41336958e+06 | 2.41578456e+05 -3.51431459e+05 -1.41336958e+06 3 -1.49744156e+06 1.32743683e+06 2.45937168e+06 | -1.49744156e+06 1.32743683e+06 2.45937168e+06 4 5.68160164e+01 -3.81045591e+01 -3.00651976e+01 | 5.68160164e+01 -3.81045591e+01 -3.00651976e+01 5 -8.78445085e-03 7.85963032e-03 1.07041700e-03 | -8.78445085e-03 7.85963032e-03 1.07041700e-03 6 -2.05248870e-02 -1.45744865e-01 -2.86671626e-03 | -2.05248870e-02 -1.45744865e-01 -2.86671626e-03 7 2.01954205e-02 1.49153290e-01 -1.34061127e-02 | 2.01954205e-02 1.49153290e-01 -1.34061127e-02 8 5.71094067e+03 -3.52712937e+02 -2.87201293e+02 | 5.71094067e+03 -3.52712937e+02 -2.87201293e+02 9 -5.71109143e+03 3.48340168e+02 2.89853234e+02 | -5.71109143e+03 3.48340168e+02 2.89853234e+02 10 1.49525796e-01 4.36115932e+00 -2.65852011e+00 | 1.49525796e-01 4.36115932e+00 -2.65852011e+00 11 -1.54259710e+02 -1.17482543e+02 -8.48526377e+02 | -1.54259710e+02 -1.17482543e+02 -8.48526377e+02 12 1.25580719e+06 -9.75967497e+05 -1.04597163e+06 | 1.25580719e+06 -9.75967497e+05 -1.04597163e+06 13 1.91794735e+02 5.05879790e+01 -7.15174468e+01 | 1.91794735e+02 5.05879790e+01 -7.15174468e+01 14 1.55613416e+01 -6.64834224e+00 -1.56366828e+01 | 1.55613416e+01 -6.64834224e+00 -1.56366828e+01 15 -5.20539588e-02 9.24315223e-01 -2.41548216e-01 | -5.20539588e-02 9.24315223e-01 -2.41548216e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = 2.23047333e+00 7.06385041e-01 2.09657179e+00 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)) = 20109.3267786 V(r_1+c,...,r_N+c) = 20109.3267786 V(r_1,...,r_N) = 20109.3267786 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 1.63370427e+02 2.18976210e+02 1.31040106e+02 | 1.63370427e+02 2.18976210e+02 1.31040106e+02 1 1.72465049e+04 1.61445223e+04 -1.25666078e+04 | 1.72465049e+04 1.61445223e+04 -1.25666078e+04 2 -1.06213396e+03 2.85843969e+03 3.12403727e+03 | -1.06213396e+03 2.85843969e+03 3.12403727e+03 3 -3.87562190e+04 2.82783811e+04 2.46456414e+04 | -3.87562190e+04 2.82783811e+04 2.46456414e+04 4 9.98944874e+02 -1.19843189e+02 1.43583757e+03 | 9.98944874e+02 -1.19843189e+02 1.43583757e+03 5 -1.39932977e+02 -1.06289432e+03 -2.87770644e+02 | -1.39932977e+02 -1.06289432e+03 -2.87770644e+02 6 -1.22403974e+04 -1.45031020e+04 1.65883004e+04 | -1.22403974e+04 -1.45031020e+04 1.65883004e+04 7 -2.45182374e+02 -2.98977853e+02 2.31607140e+01 | -2.45182374e+02 -2.98977853e+02 2.31607140e+01 8 1.25007773e+04 1.59860483e+04 1.44888242e+04 | 1.25007773e+04 1.59860483e+04 1.44888242e+04 9 -1.24710884e+04 -1.56197783e+04 -1.49279004e+04 | -1.24710884e+04 -1.56197783e+04 -1.49279004e+04 10 2.92380849e+03 3.36836554e+03 1.53102976e+03 | 2.92380849e+03 3.36836554e+03 1.53102976e+03 11 -2.96080829e+03 -1.72828726e+03 -4.42684218e+03 | -2.96080829e+03 -1.72828726e+03 -4.42684218e+03 12 6.74355383e+02 -2.24128145e+02 -9.03962344e+02 | 6.74355383e+02 -2.24128145e+02 -9.03962344e+02 13 2.73342124e+02 -4.64387732e+01 -8.34155857e+01 | 2.73342124e+02 -4.64387732e+01 -8.34155857e+01 14 3.34633745e+04 -3.31046851e+04 -2.86492840e+04 | 3.34633745e+04 -3.31046851e+04 -2.86492840e+04 15 -3.68715564e+02 -1.46598152e+02 -1.22088477e+02 | -3.68715564e+02 -1.46598152e+02 -1.22088477e+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 = 9.22859438e-01 -3.70148844e-01 2.98008803e+00 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)) = -0.907522815071 V(r_1+c,...,r_N+c) = -0.907522815071 V(r_1,...,r_N) = -0.907522815071 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 5.00374588e-02 1.22934064e-01 1.01337915e-01 | 5.00374588e-02 1.22934064e-01 1.01337915e-01 1 -4.32506851e-01 2.70028519e-01 -3.25199837e-01 | -4.32506851e-01 2.70028519e-01 -3.25199837e-01 2 2.22632559e-01 1.15848650e-01 8.11261714e-02 | 2.22632559e-01 1.15848650e-01 8.11261714e-02 3 -9.62277929e-01 4.51546519e-01 -1.05566838e+00 | -9.62277929e-01 4.51546519e-01 -1.05566838e+00 4 6.25037099e-01 1.60209513e-01 7.18590274e-01 | 6.25037099e-01 1.60209513e-01 7.18590274e-01 5 1.56705541e+00 -2.68806811e+00 1.64901564e+00 | 1.56705541e+00 -2.68806811e+00 1.64901564e+00 6 1.15802247e+00 -3.50183877e-01 1.28760191e+00 | 1.15802247e+00 -3.50183877e-01 1.28760191e+00 7 -5.88632812e-01 -5.48500914e-01 -1.54765980e-01 | -5.88632812e-01 -5.48500914e-01 -1.54765980e-01 8 3.02841827e-01 2.69625923e-01 4.15024629e-01 | 3.02841827e-01 2.69625923e-01 4.15024629e-01 9 -4.48078488e-01 -4.24294721e-01 -2.06843559e-01 | -4.48078488e-01 -4.24294721e-01 -2.06843559e-01 10 2.81131345e-01 1.03443547e-01 3.97482569e-02 | 2.81131345e-01 1.03443547e-01 3.97482569e-02 11 6.34676061e-04 -1.60428226e-01 -1.78577759e-02 | 6.34676061e-04 -1.60428226e-01 -1.78577759e-02 12 6.60541983e-01 5.71910604e-01 -6.82010457e-01 | 6.60541983e-01 5.71910604e-01 -6.82010457e-01 13 1.60090980e-01 -1.86273810e-02 -8.89916654e-02 | 1.60090980e-01 -1.86273810e-02 -8.89916654e-02 14 -2.39060356e+00 2.16559060e+00 -1.59616216e+00 | -2.39060356e+00 2.16559060e+00 -1.59616216e+00 15 -2.05926173e-01 -4.10347105e-02 -1.64944977e-01 | -2.05926173e-01 -4.10347105e-02 -1.64944977e-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 = -1.67988219e+00 2.65395608e+00 -6.41665609e-02 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)) = 9544.25625263 V(r_1+c,...,r_N+c) = 9544.25625263 V(r_1,...,r_N) = 9544.25625263 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 4.64370450e+02 3.73208166e+02 3.78890602e+02 | 4.64370450e+02 3.73208166e+02 3.78890602e+02 1 -9.85721152e+01 -1.80368409e+02 -3.05121298e+02 | -9.85721152e+01 -1.80368409e+02 -3.05121298e+02 2 1.00985043e+02 1.01146991e+03 9.18856939e+02 | 1.00985043e+02 1.01146991e+03 9.18856939e+02 3 -1.23138508e+03 1.26573608e+02 -8.48145029e+02 | -1.23138508e+03 1.26573608e+02 -8.48145029e+02 4 3.08285631e+02 -1.16216189e+02 3.93689552e+02 | 3.08285631e+02 -1.16216189e+02 3.93689552e+02 5 2.61358480e+03 -2.56183739e+03 2.51668782e+03 | 2.61358480e+03 -2.56183739e+03 2.51668782e+03 6 1.79301781e+03 2.18116816e+03 4.17888589e+03 | 1.79301781e+03 2.18116816e+03 4.17888589e+03 7 -2.90517965e+03 -2.95455112e+03 -2.86311594e+03 | -2.90517965e+03 -2.95455112e+03 -2.86311594e+03 8 3.83594006e+03 2.59232564e+03 2.75736140e+03 | 3.83594006e+03 2.59232564e+03 2.75736140e+03 9 -3.51025222e+03 -2.34240796e+03 -3.20555884e+03 | -3.51025222e+03 -2.34240796e+03 -3.20555884e+03 10 2.16018456e+02 1.03214179e+03 4.42776090e+02 | 2.16018456e+02 1.03214179e+03 4.42776090e+02 11 -6.60486517e+02 -5.45739212e+02 -6.92977781e+02 | -6.60486517e+02 -5.45739212e+02 -6.92977781e+02 12 1.16145407e+03 -1.07671124e+02 -1.61898764e+02 | 1.16145407e+03 -1.07671124e+02 -1.61898764e+02 13 1.84000030e+04 -1.75635270e+04 -2.25795102e+04 | 1.84000030e+04 -1.75635270e+04 -2.25795102e+04 14 -2.01520478e+04 1.92520967e+04 1.92566650e+04 | -2.01520478e+04 1.92520967e+04 1.92566650e+04 15 -3.35735950e+02 -1.96665516e+02 -1.87485371e+02 | -3.35735950e+02 -1.96665516e+02 -1.87485371e+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 = -1.23801330e+00 2.87586475e+00 2.57544991e-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)) = -145.571540359 V(r_1+c,...,r_N+c) = -145.571540359 V(r_1,...,r_N) = -145.571540359 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 -6.44542482e+00 -7.30036992e+00 -5.18746950e+00 | -6.44542482e+00 -7.30036992e+00 -5.18746950e+00 1 2.65025840e+01 -4.44471128e+01 -1.63980511e+01 | 2.65025840e+01 -4.44471128e+01 -1.63980511e+01 2 -3.06386430e+00 4.22310558e+01 3.98223486e+01 | -3.06386430e+00 4.22310558e+01 3.98223486e+01 3 -1.51049996e+01 -1.71081095e+01 -1.29788136e+01 | -1.51049996e+01 -1.71081095e+01 -1.29788136e+01 4 -9.54645254e+00 3.50386075e+00 -9.69334775e+00 | -9.54645254e+00 3.50386075e+00 -9.69334775e+00 5 2.58215646e+01 -9.81103537e+00 -2.07960385e+01 | 2.58215646e+01 -9.81103537e+00 -2.07960385e+01 6 -1.21702268e+01 2.65750394e+01 8.48129275e+00 | -1.21702268e+01 2.65750394e+01 8.48129275e+00 7 -2.18847576e+01 -2.58704808e+01 1.42572301e+01 | -2.18847576e+01 -2.58704808e+01 1.42572301e+01 8 5.04410356e+00 4.37224345e-01 -4.23733441e+00 | 5.04410356e+00 4.37224345e-01 -4.23733441e+00 9 -5.59969542e+00 -4.96176568e+00 1.10320556e+01 | -5.59969542e+00 -4.96176568e+00 1.10320556e+01 10 2.77614822e+01 2.21186340e+01 2.98383294e+01 | 2.77614822e+01 2.21186340e+01 2.98383294e+01 11 -2.54526087e+01 -2.81806806e+01 -2.59026343e+01 | -2.54526087e+01 -2.81806806e+01 -2.59026343e+01 12 -1.24325731e+01 5.55470786e+00 3.66731199e+00 | -1.24325731e+01 5.55470786e+00 3.66731199e+00 13 -2.42628587e+00 7.33130657e+00 8.58893164e+00 | -2.42628587e+00 7.33130657e+00 8.58893164e+00 14 2.37494560e+01 2.45932796e+01 -2.74653132e+01 | 2.37494560e+01 2.45932796e+01 -2.74653132e+01 15 5.24769836e+00 5.33444626e+00 6.97150218e+00 | 5.24769836e+00 5.33444626e+00 6.97150218e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = -7.24275437e-02 1.64432342e+00 -2.67592211e+00 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)) = 44.028807898 V(r_1+c,...,r_N+c) = 44.028807898 V(r_1,...,r_N) = 44.028807898 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 3.56331773e-01 -1.13508817e+00 -1.29714322e+00 | 3.56331773e-01 -1.13508817e+00 -1.29714322e+00 1 4.38752289e+01 3.84509405e+01 -1.56238165e+01 | 4.38752289e+01 3.84509405e+01 -1.56238165e+01 2 -1.72404814e+00 -2.65731265e-01 -7.60593767e-01 | -1.72404814e+00 -2.65731265e-01 -7.60593767e-01 3 -8.79999266e+00 -5.79672254e+00 1.07804085e+01 | -8.79999266e+00 -5.79672254e+00 1.07804085e+01 4 1.15706480e+02 1.12452270e+02 1.58895064e+02 | 1.15706480e+02 1.12452270e+02 1.58895064e+02 5 -9.56499240e+01 -1.68666310e+02 -1.57202132e+02 | -9.56499240e+01 -1.68666310e+02 -1.57202132e+02 6 -7.26007123e+01 -1.58306967e+01 6.26444416e+01 | -7.26007123e+01 -1.58306967e+01 6.26444416e+01 7 8.94405267e-01 1.38567695e+00 -2.32912251e+00 | 8.94405267e-01 1.38567695e+00 -2.32912251e+00 8 1.40920198e+00 1.14312555e+00 6.46657924e+00 | 1.40920198e+00 1.14312555e+00 6.46657924e+00 9 6.60248044e+01 5.15012982e+01 -6.29024527e+01 | 6.60248044e+01 5.15012982e+01 -6.29024527e+01 10 -6.20136386e+00 3.35639330e+01 -1.73288698e+01 | -6.20136386e+00 3.35639330e+01 -1.73288698e+01 11 -3.86786515e+01 2.81767344e+01 -3.28144550e+01 | -3.86786515e+01 2.81767344e+01 -3.28144550e+01 12 2.86198354e+01 2.70360422e+01 -2.39447273e+01 | 2.86198354e+01 2.70360422e+01 -2.39447273e+01 13 1.65627990e+02 -2.11236986e+02 -1.27919915e+02 | 1.65627990e+02 -2.11236986e+02 -1.27919915e+02 14 -1.99560315e+02 1.08247820e+02 2.04005853e+02 | -1.99560315e+02 1.08247820e+02 2.04005853e+02 15 7.00728956e-01 9.73693328e-01 -6.69117795e-01 | 7.00728956e-01 9.73693328e-01 -6.69117795e-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 = 2.56408365e+00 -1.71870953e+00 -5.84052188e-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)) = 12.571129532 V(r_1+c,...,r_N+c) = 12.571129532 V(r_1,...,r_N) = 12.571129532 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 -9.50413370e-01 -5.31580504e-01 -8.34414902e-01 | -9.50413370e-01 -5.31580504e-01 -8.34414902e-01 1 6.81258383e+00 -1.13096531e+01 1.50677273e+01 | 6.81258383e+00 -1.13096531e+01 1.50677273e+01 2 -2.20665242e+00 2.08568411e+00 3.94711220e+00 | -2.20665242e+00 2.08568411e+00 3.94711220e+00 3 -2.89737155e+01 3.26178121e+01 3.10923613e+01 | -2.89737155e+01 3.26178121e+01 3.10923613e+01 4 3.81246137e+00 4.77682855e+00 3.86414773e+00 | 3.81246137e+00 4.77682855e+00 3.86414773e+00 5 6.95552398e+01 -7.89975933e+01 -5.38362467e+01 | 6.95552398e+01 -7.89975933e+01 -5.38362467e+01 6 -7.00256514e+01 6.96727527e+01 8.43241285e+01 | -7.00256514e+01 6.96727527e+01 8.43241285e+01 7 -2.65034356e+01 -2.29962677e+01 -1.93361891e+00 | -2.65034356e+01 -2.29962677e+01 -1.93361891e+00 8 3.16997293e+01 3.30258734e+01 2.36550996e+01 | 3.16997293e+01 3.30258734e+01 2.36550996e+01 9 -2.83907361e+01 -3.37157953e+01 -2.60302073e+01 | -2.83907361e+01 -3.37157953e+01 -2.60302073e+01 10 -1.52117502e+01 1.49448803e+01 -1.23454118e+01 | -1.52117502e+01 1.49448803e+01 -1.23454118e+01 11 -4.47591537e+00 1.07081573e+01 -1.30375637e+01 | -4.47591537e+00 1.07081573e+01 -1.30375637e+01 12 2.31160573e+01 9.67564491e+00 -2.04597560e+01 | 2.31160573e+01 9.67564491e+00 -2.04597560e+01 13 8.52765218e+00 -8.31450347e+00 -1.04880653e+01 | 8.52765218e+00 -8.31450347e+00 -1.04880653e+01 14 4.84341623e+01 -3.89659286e+00 -8.45225322e+00 | 4.84341623e+01 -3.89659286e+00 -8.45225322e+00 15 -1.52196162e+01 -1.77456472e+01 -1.45330388e+01 | -1.52196162e+01 -1.77456472e+01 -1.45330388e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = 4.20108631e-01 -3.11321648e+00 3.15635739e-02 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)) = 151.459476179 V(r_1+c,...,r_N+c) = 151.459476179 V(r_1,...,r_N) = 151.459476179 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 4.61336895e+00 1.62977861e+00 4.24462275e+00 | 4.61336895e+00 1.62977861e+00 4.24462275e+00 1 1.87001064e+02 -8.66777706e+01 2.49756621e+02 | 1.87001064e+02 -8.66777706e+01 2.49756621e+02 2 -2.11409556e+00 2.32486560e+00 3.76107324e+00 | -2.11409556e+00 2.32486560e+00 3.76107324e+00 3 2.97416907e+00 -3.17474256e+00 -1.28619563e+00 | 2.97416907e+00 -3.17474256e+00 -1.28619563e+00 4 2.14070499e+02 2.11373084e+02 1.84655541e+02 | 2.14070499e+02 2.11373084e+02 1.84655541e+02 5 -1.12421801e+02 -3.31967255e+02 -2.51837899e+02 | -1.12421801e+02 -3.31967255e+02 -2.51837899e+02 6 -5.62003195e+01 1.54995755e+02 1.27874340e+02 | -5.62003195e+01 1.54995755e+02 1.27874340e+02 7 -6.71394547e+01 -4.35930580e+01 -3.71023407e+01 | -6.71394547e+01 -4.35930580e+01 -3.71023407e+01 8 1.94363392e+02 2.35942177e+02 1.61041672e+02 | 1.94363392e+02 2.35942177e+02 1.61041672e+02 9 -4.19954602e+01 -1.54812370e+02 -3.05224896e+02 | -4.19954602e+01 -1.54812370e+02 -3.05224896e+02 10 -1.85862316e+02 2.04965252e+02 -1.11569926e+02 | -1.85862316e+02 2.04965252e+02 -1.11569926e+02 11 -1.32535877e+02 7.23477560e+01 -1.07067317e+02 | -1.32535877e+02 7.23477560e+01 -1.07067317e+02 12 2.72288854e+01 8.66440113e+00 -2.08291521e+01 | 2.72288854e+01 8.66440113e+00 -2.08291521e+01 13 2.82509773e+02 -4.30004802e+02 -3.45414766e+02 | 2.82509773e+02 -4.30004802e+02 -3.45414766e+02 14 -3.07411928e+02 1.54031465e+02 4.44737594e+02 | -3.07411928e+02 1.54031465e+02 4.44737594e+02 15 -7.07989920e+00 3.95546464e+00 4.26102818e+00 | -7.07989920e+00 3.95546464e+00 4.26102818e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = 3.01746179e+00 -1.47443484e-01 8.61852172e-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)) = 9706.29935186 V(r_1+c,...,r_N+c) = 9706.29935186 V(r_1,...,r_N) = 9706.29935186 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 3.33482753e+02 1.28229083e+03 1.22473302e+03 | 3.33482753e+02 1.28229083e+03 1.22473302e+03 1 2.83387621e+03 4.75507305e+03 -5.37126555e+03 | 2.83387621e+03 4.75507305e+03 -5.37126555e+03 2 1.11897164e+03 2.82326328e+03 1.82004198e+03 | 1.11897164e+03 2.82326328e+03 1.82004198e+03 3 -5.77485983e+03 5.86014673e+02 -4.08451932e+03 | -5.77485983e+03 5.86014673e+02 -4.08451932e+03 4 3.25267674e+03 -7.40099918e+02 2.55873352e+03 | 3.25267674e+03 -7.40099918e+02 2.55873352e+03 5 -5.17771131e+02 -2.11707243e+03 -5.61338291e+02 | -5.17771131e+02 -2.11707243e+03 -5.61338291e+02 6 -1.17657462e+03 -6.25487705e+03 8.36548292e+03 | -1.17657462e+03 -6.25487705e+03 8.36548292e+03 7 -4.98034429e+02 -5.96923021e+02 3.19873353e+02 | -4.98034429e+02 -5.96923021e+02 3.19873353e+02 8 2.80372202e+02 5.55295025e+02 -1.17418802e+03 | 2.80372202e+02 5.55295025e+02 -1.17418802e+03 9 -1.25681735e+03 1.95929617e+03 -2.81823292e+03 | -1.25681735e+03 1.95929617e+03 -2.81823292e+03 10 1.93812583e+03 3.14963351e+03 1.98556812e+03 | 1.93812583e+03 3.14963351e+03 1.98556812e+03 11 -2.75330888e+03 -1.88006572e+03 -2.96703214e+03 | -2.75330888e+03 -1.88006572e+03 -2.96703214e+03 12 2.90515383e+03 -1.48832498e+03 2.20188717e+03 | 2.90515383e+03 -1.48832498e+03 2.20188717e+03 13 5.39017397e+03 -6.56171789e+03 -6.47727663e+03 | 5.39017397e+03 -6.56171789e+03 -6.47727663e+03 14 -4.91930686e+03 5.43934161e+03 5.88277482e+03 | -4.91930686e+03 5.43934161e+03 5.88277482e+03 15 -1.15616009e+03 -9.11127144e+02 -9.05242043e+02 | -1.15616009e+03 -9.11127144e+02 -9.05242043e+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 = 3.04329485e+00 5.84025197e-01 -5.16599861e-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)) = -0.542910067216 V(r_1+c,...,r_N+c) = -0.542910067216 V(r_1,...,r_N) = -0.542910067216 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 -2.37993018e-02 -2.84245500e-02 -3.11871613e-02 | -2.37993018e-02 -2.84245500e-02 -3.11871613e-02 1 -4.30821483e-02 1.96450777e-02 -4.01950468e-02 | -4.30821483e-02 1.96450777e-02 -4.01950468e-02 2 5.62554137e-03 -3.16274386e-02 -3.62244160e-02 | 5.62554137e-03 -3.16274386e-02 -3.62244160e-02 3 5.39813359e-02 -1.40178266e-02 -1.36541066e-02 | 5.39813359e-02 -1.40178266e-02 -1.36541066e-02 4 9.40305017e-02 9.94524457e-02 1.00245770e-01 | 9.40305017e-02 9.94524457e-02 1.00245770e-01 5 -1.15103158e-01 -5.11251186e-02 -1.20697083e-01 | -1.15103158e-01 -5.11251186e-02 -1.20697083e-01 6 1.62062885e-02 1.58565295e-02 -5.60729650e-02 | 1.62062885e-02 1.58565295e-02 -5.60729650e-02 7 3.18753554e-02 3.94732742e-02 -1.31415452e-02 | 3.18753554e-02 3.94732742e-02 -1.31415452e-02 8 -2.72472257e-02 -3.82227048e-02 2.16906156e-02 | -2.72472257e-02 -3.82227048e-02 2.16906156e-02 9 -8.42330882e-03 -1.25391716e-02 4.53741195e-02 | -8.42330882e-03 -1.25391716e-02 4.53741195e-02 10 2.42051780e-02 -3.99839044e-02 2.87706601e-02 | 2.42051780e-02 -3.99839044e-02 2.87706601e-02 11 2.88103129e-02 -2.28490742e-02 1.77151685e-02 | 2.88103129e-02 -2.28490742e-02 1.77151685e-02 12 -5.49335619e-02 7.91540280e-04 1.32894978e-02 | -5.49335619e-02 7.91540280e-04 1.32894978e-02 13 -1.57973485e-02 4.13657690e-02 3.33762917e-02 | -1.57973485e-02 4.13657690e-02 3.33762917e-02 14 1.29228096e-02 -8.08291286e-04 2.64409096e-02 | 1.29228096e-02 -8.08291286e-04 2.64409096e-02 15 2.07287297e-02 2.30134436e-02 2.42692914e-02 | 2.07287297e-02 2.30134436e-02 2.42692914e-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 = 1.85832730e+00 1.60373753e+00 1.96067590e+00 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)) = 35995.7009542 V(r_1+c,...,r_N+c) = 35995.7009542 V(r_1,...,r_N) = 35995.7009542 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 7.75171676e+02 9.40529116e+02 1.13956127e+03 | 7.75171676e+02 9.40529116e+02 1.13956127e+03 1 -1.61666434e+04 1.53601668e+04 3.01057648e+04 | -1.61666434e+04 1.53601668e+04 3.01057648e+04 2 9.25986657e+02 1.93374440e+03 2.19940346e+03 | 9.25986657e+02 1.93374440e+03 2.19940346e+03 3 -1.74437222e+04 6.80652944e+03 1.21462017e+04 | -1.74437222e+04 6.80652944e+03 1.21462017e+04 4 6.40071042e+03 4.07166156e+03 6.17575323e+03 | 6.40071042e+03 4.07166156e+03 6.17575323e+03 5 3.82970946e+03 -1.26937712e+04 -8.74270799e+03 | 3.82970946e+03 -1.26937712e+04 -8.74270799e+03 6 -1.01844880e+04 5.11792126e+03 7.30258865e+03 | -1.01844880e+04 5.11792126e+03 7.30258865e+03 7 -6.70252484e+03 -6.73089784e+03 5.96470698e+03 | -6.70252484e+03 -6.73089784e+03 5.96470698e+03 8 1.51481870e+04 1.45130863e+04 4.62919809e+03 | 1.51481870e+04 1.45130863e+04 4.62919809e+03 9 -1.19315593e+04 4.20974139e+02 -2.62645868e+04 | -1.19315593e+04 4.20974139e+02 -2.62645868e+04 10 -5.77153219e+03 1.42919341e+04 -5.35602407e+03 | -5.77153219e+03 1.42919341e+04 -5.35602407e+03 11 -4.61774024e+03 3.00854423e+03 -5.45398161e+03 | -4.61774024e+03 3.00854423e+03 -5.45398161e+03 12 2.91158134e+04 -3.06960725e+04 -7.54266320e+03 | 2.91158134e+04 -3.06960725e+04 -7.54266320e+03 13 -4.50636457e+02 -1.77168359e+03 -1.73305040e+03 | -4.50636457e+02 -1.77168359e+03 -1.73305040e+03 14 1.76673793e+04 -1.13051575e+04 -1.00392413e+04 | 1.76673793e+04 -1.13051575e+04 -1.00392413e+04 15 -5.94111256e+02 -3.26750868e+03 -4.53092284e+03 | -5.94111256e+02 -3.26750868e+03 -4.53092284e+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 = -1.54475672e+00 -9.76249166e-01 -2.55543903e+00 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)) = -31.0259412967 V(r_1+c,...,r_N+c) = -31.0259412967 V(r_1,...,r_N) = -31.0259412967 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 -1.63745206e+00 -1.68845741e+00 -1.65901168e+00 | -1.63745206e+00 -1.68845741e+00 -1.65901168e+00 1 -2.03250279e+01 -2.58031893e+01 1.99654124e+01 | -2.03250279e+01 -2.58031893e+01 1.99654124e+01 2 1.05548821e+00 -2.30143194e+00 -2.31832845e+00 | 1.05548821e+00 -2.30143194e+00 -2.31832845e+00 3 -5.67441196e+00 -1.31373875e+01 9.95077188e+00 | -5.67441196e+00 -1.31373875e+01 9.95077188e+00 4 -1.46772476e+00 5.92159450e-01 -1.59874952e+00 | -1.46772476e+00 5.92159450e-01 -1.59874952e+00 5 6.34132550e+00 -6.65916990e+00 7.95605681e+00 | 6.34132550e+00 -6.65916990e+00 7.95605681e+00 6 1.45777675e+00 6.60477504e-01 -3.11628992e+00 | 1.45777675e+00 6.60477504e-01 -3.11628992e+00 7 8.62794217e-01 1.87959118e+00 1.94599853e+01 | 8.62794217e-01 1.87959118e+00 1.94599853e+01 8 1.65136641e+01 2.47049267e+01 -1.88088637e+01 | 1.65136641e+01 2.47049267e+01 -1.88088637e+01 9 -2.11910489e+00 1.17993355e+01 -9.82958654e+00 | -2.11910489e+00 1.17993355e+01 -9.82958654e+00 10 1.39566429e+01 1.19503061e+01 -6.55341296e+00 | 1.39566429e+01 1.19503061e+01 -6.55341296e+00 11 -1.43980649e+00 -4.40764771e+00 -1.45992509e+00 | -1.43980649e+00 -4.40764771e+00 -1.45992509e+00 12 4.19776678e+00 -5.18254375e+00 6.58201450e+00 | 4.19776678e+00 -5.18254375e+00 6.58201450e+00 13 2.03138008e+00 -1.61642830e+00 -1.53493975e+00 | 2.03138008e+00 -1.61642830e+00 -1.53493975e+00 14 -1.39382253e+01 1.02003316e+01 2.37729615e+00 | -1.39382253e+01 1.02003316e+01 2.37729615e+00 15 1.84914828e-01 -9.90872278e-01 -1.94124295e+01 | 1.84914828e-01 -9.90872278e-01 -1.94124295e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = 3.01234758e+00 2.96487091e-01 8.41107539e-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)) = 438.939458864 V(r_1+c,...,r_N+c) = 438.939458864 V(r_1,...,r_N) = 438.939458864 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 2.66476789e+01 9.85061125e+01 3.55754168e+01 | 2.66476789e+01 9.85061125e+01 3.55754168e+01 1 -1.55989073e+02 2.25556158e+01 9.02107529e+01 | -1.55989073e+02 2.25556158e+01 9.02107529e+01 2 2.35758674e+02 2.49352887e+02 1.89263721e+02 | 2.35758674e+02 2.49352887e+02 1.89263721e+02 3 -5.43847892e+02 5.08379738e+01 4.29590409e+01 | -5.43847892e+02 5.08379738e+01 4.29590409e+01 4 8.77741097e+01 -1.35796985e+02 1.32344638e+02 | 8.77741097e+01 -1.35796985e+02 1.32344638e+02 5 -2.67485304e+00 -3.28377687e+01 7.89299606e+00 | -2.67485304e+00 -3.28377687e+01 7.89299606e+00 6 1.40572076e+02 5.48312842e+01 2.03873986e+02 | 1.40572076e+02 5.48312842e+01 2.03873986e+02 7 -2.43834184e+02 -3.03110171e+02 2.05341152e+01 | -2.43834184e+02 -3.03110171e+02 2.05341152e+01 8 1.30298133e+02 1.37607851e+02 -1.03442084e+02 | 1.30298133e+02 1.37607851e+02 -1.03442084e+02 9 -9.90859591e+00 4.80326865e+01 -1.94395863e+02 | -9.90859591e+00 4.80326865e+01 -1.94395863e+02 10 1.87054609e+01 1.94916392e+02 1.00648219e+02 | 1.87054609e+01 1.94916392e+02 1.00648219e+02 11 -1.33571513e+02 -1.40718937e+01 -1.15046412e+02 | -1.33571513e+02 -1.40718937e+01 -1.15046412e+02 12 3.13461755e+02 -5.31956563e+01 1.18987500e+02 | 3.13461755e+02 -5.31956563e+01 1.18987500e+02 13 -1.36789490e+02 -1.61370853e+02 -1.58280470e+02 | -1.36789490e+02 -1.61370853e+02 -1.58280470e+02 14 3.00715817e+02 -1.21417647e+02 -3.31353122e+02 | 3.00715817e+02 -1.21417647e+02 -3.31353122e+02 15 -2.73181038e+01 -3.48398272e+01 -3.97724352e+01 | -2.73181038e+01 -3.48398272e+01 -3.97724352e+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 = 1.85257859e+00 -1.73456932e+00 1.85170901e+00 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)) = 4002.10579943 V(r_1+c,...,r_N+c) = 4002.10579943 V(r_1,...,r_N) = 4002.10579943 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 9.89248938e+01 1.12556556e+02 1.95919972e+02 | 9.89248938e+01 1.12556556e+02 1.95919972e+02 1 -8.11322646e+02 1.73079777e+03 3.16945580e+03 | -8.11322646e+02 1.73079777e+03 3.16945580e+03 2 9.85285500e+01 6.67140027e+02 6.81860476e+02 | 9.85285500e+01 6.67140027e+02 6.81860476e+02 3 -3.66164190e+03 2.28426140e+03 -1.99673891e+02 | -3.66164190e+03 2.28426140e+03 -1.99673891e+02 4 6.21283242e+02 3.77142954e+02 1.00124784e+03 | 6.21283242e+02 3.77142954e+02 1.00124784e+03 5 -5.64605264e+02 -1.01591836e+03 -9.78134258e+01 | -5.64605264e+02 -1.01591836e+03 -9.78134258e+01 6 1.44969756e+03 -1.32382513e+03 2.30429156e+03 | 1.44969756e+03 -1.32382513e+03 2.30429156e+03 7 -3.51506028e+02 -4.59917988e+02 -1.60659650e+02 | -3.51506028e+02 -4.59917988e+02 -1.60659650e+02 8 9.67079804e+02 8.73601471e+02 -3.60818525e+02 | 9.67079804e+02 8.73601471e+02 -3.60818525e+02 9 4.38544155e+01 -6.60327978e+01 -8.95122480e+02 | 4.38544155e+01 -6.60327978e+01 -8.95122480e+02 10 -7.91469058e+02 1.66620787e+03 -1.07130053e+03 | -7.91469058e+02 1.66620787e+03 -1.07130053e+03 11 -5.32401670e+02 6.31126908e+02 -6.31207540e+02 | -5.32401670e+02 6.31126908e+02 -6.31207540e+02 12 2.55090919e+03 -2.31983362e+03 -1.99993024e+03 | 2.55090919e+03 -2.31983362e+03 -1.99993024e+03 13 2.21092537e+02 -2.94027863e+02 -2.82964773e+02 | 2.21092537e+02 -2.94027863e+02 -2.82964773e+02 14 9.19404622e+02 -2.34985155e+03 -1.51618905e+03 | 9.19404622e+02 -2.34985155e+03 -1.51618905e+03 15 -2.57828254e+02 -5.13427644e+02 -1.37095552e+02 | -2.57828254e+02 -5.13427644e+02 -1.37095552e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = -9.54350838e-01 2.71987578e+00 -1.24943772e+00 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)) = 935.756178049 V(r_1+c,...,r_N+c) = 935.756178049 V(r_1,...,r_N) = 935.756178049 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 1.91434818e+01 2.33005009e+01 1.89141844e+01 | 1.91434818e+01 2.33005009e+01 1.89141844e+01 1 1.25598458e+03 1.73207650e+03 1.33163407e+03 | 1.25598458e+03 1.73207650e+03 1.33163407e+03 2 7.17883783e+01 1.52781172e+02 1.76105218e+02 | 7.17883783e+01 1.52781172e+02 1.76105218e+02 3 -1.98120740e+02 -6.14311557e+01 -6.13343012e+01 | -1.98120740e+02 -6.14311557e+01 -6.13343012e+01 4 3.12558974e+02 2.78043913e+02 5.25809062e+02 | 3.12558974e+02 2.78043913e+02 5.25809062e+02 5 -2.83208622e+02 -4.70816761e+02 -4.77067765e+01 | -2.83208622e+02 -4.70816761e+02 -4.77067765e+01 6 4.42841310e+01 1.83022421e+01 1.54488135e+02 | 4.42841310e+01 1.83022421e+01 1.54488135e+02 7 -6.09504125e+01 -6.60642472e+01 -5.03997187e+01 | -6.09504125e+01 -6.60642472e+01 -5.03997187e+01 8 1.36402894e+02 1.90977425e+02 1.40863858e+02 | 1.36402894e+02 1.90977425e+02 1.40863858e+02 9 -9.21773033e+01 -1.44092993e+02 -1.95650624e+02 | -9.21773033e+01 -1.44092993e+02 -1.95650624e+02 10 2.63162268e+01 1.29588998e+02 -7.63156918e+01 | 2.63162268e+01 1.29588998e+02 -7.63156918e+01 11 -6.93433469e+01 -3.96153363e+01 -7.90211623e+01 | -6.93433469e+01 -3.96153363e+01 -7.90211623e+01 12 3.63630810e+02 6.24446420e+01 -2.42479834e+02 | 3.63630810e+02 6.24446420e+01 -2.42479834e+02 13 1.35638365e+02 -3.77793843e+02 -4.40580285e+02 | 1.35638365e+02 -3.77793843e+02 -4.40580285e+02 14 -1.65713126e+03 -1.41587340e+03 -1.14938197e+03 | -1.65713126e+03 -1.41587340e+03 -1.14938197e+03 15 -4.81615387e+00 -1.18276555e+01 -4.94416195e+00 | -4.81615387e+00 -1.18276555e+01 -4.94416195e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = 4.97568957e-01 2.58673736e+00 -1.71196360e+00 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)) = 6.82632032082 V(r_1+c,...,r_N+c) = 6.82632032082 V(r_1,...,r_N) = 6.82632032082 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 1.24460834e-01 4.54050845e-01 7.83933378e-02 | 1.24460834e-01 4.54050845e-01 7.83933378e-02 1 9.41474929e+00 -4.88450014e+00 -5.67745242e+00 | 9.41474929e+00 -4.88450014e+00 -5.67745242e+00 2 -4.98432343e+00 8.26407419e+00 9.76760409e+00 | -4.98432343e+00 8.26407419e+00 9.76760409e+00 3 -4.71125256e+00 -1.38554887e+00 -1.89946698e+00 | -4.71125256e+00 -1.38554887e+00 -1.89946698e+00 4 5.54586106e+00 -2.27887808e+00 6.29876016e+00 | 5.54586106e+00 -2.27887808e+00 6.29876016e+00 5 -4.09317804e+00 -1.55854106e+01 1.10994909e+01 | -4.09317804e+00 -1.55854106e+01 1.10994909e+01 6 1.30565190e+00 -2.50632671e+00 1.59352890e+00 | 1.30565190e+00 -2.50632671e+00 1.59352890e+00 7 -1.26756540e+00 -8.61162260e-01 1.79680992e+00 | -1.26756540e+00 -8.61162260e-01 1.79680992e+00 8 -5.52000207e-02 -9.68213681e-02 -5.13751719e-04 | -5.52000207e-02 -9.68213681e-02 -5.13751719e-04 9 3.15164133e+00 4.85779223e+00 -6.59331712e+00 | 3.15164133e+00 4.85779223e+00 -6.59331712e+00 10 -5.10847009e+00 5.83520106e+00 -6.89574355e+00 | -5.10847009e+00 5.83520106e+00 -6.89574355e+00 11 -3.80032292e-01 -4.95086762e-03 6.22403557e-02 | -3.80032292e-01 -4.95086762e-03 6.22403557e-02 12 9.04774455e+00 8.67056455e+00 -9.31833037e+00 | 9.04774455e+00 8.67056455e+00 -9.31833037e+00 13 7.65383649e-01 -1.16135873e+00 -7.60922988e-01 | 7.65383649e-01 -1.16135873e+00 -7.60922988e-01 14 -8.47069828e+00 8.22493502e-01 1.43452919e+00 | -8.47069828e+00 8.22493502e-01 1.43452919e+00 15 -2.84772493e-01 -1.39218734e-01 -9.85609664e-01 | -2.84772493e-01 -1.39218734e-01 -9.85609664e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.47585581e+00 1.35421992e+00 -1.38051830e+00 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)) = -8.06325379494 V(r_1+c,...,r_N+c) = -8.06325379494 V(r_1,...,r_N) = -8.06325379494 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 -7.70441807e-01 -1.19140292e+00 -1.17851483e+00 | -7.70441807e-01 -1.19140292e+00 -1.17851483e+00 1 1.77667435e+01 3.61760821e+01 2.07670969e+01 | 1.77667435e+01 3.61760821e+01 2.07670969e+01 2 5.29177383e-02 -1.18331419e+00 -1.48792139e+00 | 5.29177383e-02 -1.18331419e+00 -1.48792139e+00 3 -1.24675012e+01 -1.07241510e+01 1.17476887e+01 | -1.24675012e+01 -1.07241510e+01 1.17476887e+01 4 4.02154611e-01 5.18734160e-01 9.43073630e-01 | 4.02154611e-01 5.18734160e-01 9.43073630e-01 5 3.98625079e+00 -8.66749358e+00 -3.15955460e+00 | 3.98625079e+00 -8.66749358e+00 -3.15955460e+00 6 -1.12105598e+01 1.61320357e+00 1.50436629e+01 | -1.12105598e+01 1.61320357e+00 1.50436629e+01 7 -3.67398185e+00 -2.75032694e+00 -4.14422580e-01 | -3.67398185e+00 -2.75032694e+00 -4.14422580e-01 8 2.40168670e+01 1.82727087e+01 2.40306268e+01 | 2.40168670e+01 1.82727087e+01 2.40306268e+01 9 -2.45208801e+01 -1.97731791e+01 -2.35416739e+01 | -2.45208801e+01 -1.97731791e+01 -2.35416739e+01 10 2.21940145e+01 1.93785815e+01 -1.40374723e+00 | 2.21940145e+01 1.93785815e+01 -1.40374723e+00 11 -1.05379805e+01 -6.91794364e+00 -1.17008369e+01 | -1.05379805e+01 -6.91794364e+00 -1.17008369e+01 12 1.96933280e+01 -6.02291330e+00 -6.24096313e+00 | 1.96933280e+01 -6.02291330e+00 -6.24096313e+00 13 -3.88132655e+00 -4.73674685e+00 -5.97340675e+00 | -3.88132655e+00 -4.73674685e+00 -5.97340675e+00 14 -2.21050668e+01 -1.50015508e+01 -1.85768821e+01 | -2.21050668e+01 -1.50015508e+01 -1.85768821e+01 15 1.05546248e+00 1.00971223e+00 1.14577441e+00 | 1.05546248e+00 1.00971223e+00 1.14577441e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = 2.83184040e+00 -9.10355096e-01 1.01071160e+00 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)) = 669.417595683 V(r_1+c,...,r_N+c) = 669.417595683 V(r_1,...,r_N) = 669.417595683 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 1.00296326e+01 3.35410960e+00 5.15663848e+00 | 1.00296326e+01 3.35410960e+00 5.15663848e+00 1 -1.47513734e+02 3.07926875e+02 -2.90229285e+02 | -1.47513734e+02 3.07926875e+02 -2.90229285e+02 2 4.91576352e+01 8.86168387e+01 1.15206681e+02 | 4.91576352e+01 8.86168387e+01 1.15206681e+02 3 -3.77092587e+02 -3.65194862e+02 2.23634581e+02 | -3.77092587e+02 -3.65194862e+02 2.23634581e+02 4 1.07638375e+03 5.93272682e+02 8.97880828e+02 | 1.07638375e+03 5.93272682e+02 8.97880828e+02 5 -6.69920934e+02 -9.17801690e+02 -7.34310944e+02 | -6.69920934e+02 -9.17801690e+02 -7.34310944e+02 6 -2.97646773e+02 -8.87235345e+01 2.41520499e+02 | -2.97646773e+02 -8.87235345e+01 2.41520499e+02 7 -8.40969938e+01 -9.95102756e+01 9.34771802e+01 | -8.40969938e+01 -9.95102756e+01 9.34771802e+01 8 1.00807736e+02 1.36956199e+02 -3.84663889e+01 | 1.00807736e+02 1.36956199e+02 -3.84663889e+01 9 -2.60404477e+02 2.38364185e+02 -3.37789423e+02 | -2.60404477e+02 2.38364185e+02 -3.37789423e+02 10 2.81394130e+02 3.20392631e+02 -3.08794985e+02 | 2.81394130e+02 3.20392631e+02 -3.08794985e+02 11 -4.74423078e+02 4.76263795e+02 -5.45816554e+02 | -4.74423078e+02 4.76263795e+02 -5.45816554e+02 12 7.62141635e+02 3.31110144e+02 6.53622901e+02 | 7.62141635e+02 3.31110144e+02 6.53622901e+02 13 -4.41071328e+02 -6.30363183e+02 -4.27554735e+02 | -4.41071328e+02 -6.30363183e+02 -4.27554735e+02 14 6.12290330e+02 -1.50960271e+02 6.54154793e+02 | 6.12290330e+02 -1.50960271e+02 6.54154793e+02 15 -1.40034941e+02 -2.43703644e+02 -2.01691785e+02 | -1.40034941e+02 -2.43703644e+02 -2.01691785e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = 2.47293478e-01 5.80213738e-01 -3.07762934e+00 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)) = -92.5810871308 V(r_1+c,...,r_N+c) = -92.5810871308 V(r_1,...,r_N) = -92.5810871308 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 3.56853179e+01 4.15720720e+01 3.16626682e+01 | 3.56853179e+01 4.15720720e+01 3.16626682e+01 1 -1.05937951e+02 1.03671660e+01 -1.01238462e+02 | -1.05937951e+02 1.03671660e+01 -1.01238462e+02 2 2.52643935e+00 -6.61821025e+00 -6.81083909e+00 | 2.52643935e+00 -6.61821025e+00 -6.81083909e+00 3 -2.05185127e+01 -7.39535615e+00 2.67530127e+01 | -2.05185127e+01 -7.39535615e+00 2.67530127e+01 4 5.85641234e+01 -5.89331589e+01 5.71466472e+01 | 5.85641234e+01 -5.89331589e+01 5.71466472e+01 5 -4.51657734e+01 -3.31709020e+01 3.82329532e+01 | -4.51657734e+01 -3.31709020e+01 3.82329532e+01 6 6.41378900e+00 2.57513737e+00 -9.17149570e+00 | 6.41378900e+00 2.57513737e+00 -9.17149570e+00 7 6.78301247e+00 8.31203530e+00 -4.15456982e+00 | 6.78301247e+00 8.31203530e+00 -4.15456982e+00 8 -3.86952212e+00 -2.65207344e+00 8.95168532e+00 | -3.86952212e+00 -2.65207344e+00 8.95168532e+00 9 -7.69632288e+00 -8.37115659e+00 6.67981011e+00 | -7.69632288e+00 -8.37115659e+00 6.67981011e+00 10 2.28493194e+01 1.46159146e+01 -9.88604317e+00 | 2.28493194e+01 1.46159146e+01 -9.88604317e+00 11 -4.96674024e+01 4.93179266e+01 -4.88855141e+01 | -4.96674024e+01 4.93179266e+01 -4.88855141e+01 12 4.33913806e+01 5.86725817e+01 -2.46336671e+01 | 4.33913806e+01 5.86725817e+01 -2.46336671e+01 13 -1.64389051e+01 -9.01322476e+00 -1.37732455e+01 | -1.64389051e+01 -9.01322476e+00 -1.37732455e+01 14 9.78058641e+01 -2.61480963e+01 7.70154549e+01 | 9.78058641e+01 -2.61480963e+01 7.70154549e+01 15 -2.47248570e+01 -3.31306552e+01 -2.78883951e+01 | -2.47248570e+01 -3.31306552e+01 -2.78883951e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = -6.89154789e-02 -2.61368421e+00 -1.74169742e+00 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)) = -20.4837563947 V(r_1+c,...,r_N+c) = -20.4837563947 V(r_1,...,r_N) = -20.4837563947 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 -9.47891527e-01 -5.55715793e-01 -6.72856683e-01 | -9.47891527e-01 -5.55715793e-01 -6.72856683e-01 1 -2.03478299e+00 -7.91345903e-01 -1.65842469e+00 | -2.03478299e+00 -7.91345903e-01 -1.65842469e+00 2 3.08509157e-01 -1.94850213e+00 -2.36960045e+00 | 3.08509157e-01 -1.94850213e+00 -2.36960045e+00 3 4.39179992e+00 9.05829011e-01 -1.20610888e+00 | 4.39179992e+00 9.05829011e-01 -1.20610888e+00 4 -2.24706077e+00 -7.29075605e-01 -2.42339874e+00 | -2.24706077e+00 -7.29075605e-01 -2.42339874e+00 5 2.30346480e-01 3.20889840e+00 1.13621521e+00 | 2.30346480e-01 3.20889840e+00 1.13621521e+00 6 1.01051038e+00 1.16277223e+00 -2.99417863e+00 | 1.01051038e+00 1.16277223e+00 -2.99417863e+00 7 1.09584581e+00 9.60926335e-01 1.12361029e-01 | 1.09584581e+00 9.60926335e-01 1.12361029e-01 8 -2.04529191e+00 -2.84099744e+00 6.63518268e-01 | -2.04529191e+00 -2.84099744e+00 6.63518268e-01 9 -1.52978763e+00 -2.23656392e+00 4.30826117e+00 | -1.52978763e+00 -2.23656392e+00 4.30826117e+00 10 -1.95891350e-01 -4.05124904e+00 1.93207352e+00 | -1.95891350e-01 -4.05124904e+00 1.93207352e+00 11 2.74908151e+00 -9.13011815e-01 2.07714889e+00 | 2.74908151e+00 -9.13011815e-01 2.07714889e+00 12 -3.15277380e+00 1.30221209e+00 2.35283367e-01 | -3.15277380e+00 1.30221209e+00 2.35283367e-01 13 -7.93329427e-01 2.60819450e+00 2.05608283e+00 | -7.93329427e-01 2.60819450e+00 2.05608283e+00 14 2.56554740e+00 3.11073265e+00 -1.57973735e+00 | 2.56554740e+00 3.11073265e+00 -1.57973735e+00 15 5.95168736e-01 8.06896441e-01 3.83361167e-01 | 5.95168736e-01 8.06896441e-01 3.83361167e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = 1.33812400e-01 -1.78301959e+00 -2.58312597e+00 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)) = 689.88972087 V(r_1+c,...,r_N+c) = 689.88972087 V(r_1,...,r_N) = 689.88972087 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 1.57488600e+02 2.03747037e+02 2.75829201e+02 | 1.57488600e+02 2.03747037e+02 2.75829201e+02 1 -4.53754285e+02 -3.82179671e+02 5.40183228e+00 | -4.53754285e+02 -3.82179671e+02 5.40183228e+00 2 1.29825142e+01 2.57883315e+01 2.74245570e+01 | 1.29825142e+01 2.57883315e+01 2.74245570e+01 3 -1.67206794e+02 -8.75577592e+01 2.53810976e+02 | -1.67206794e+02 -8.75577592e+01 2.53810976e+02 4 1.32512609e+02 6.74663390e+01 1.22376724e+02 | 1.32512609e+02 6.74663390e+01 1.22376724e+02 5 -4.56792010e+01 -1.42708581e+02 -1.05464373e+02 | -4.56792010e+01 -1.42708581e+02 -1.05464373e+02 6 -2.20900894e+01 5.20327727e+01 7.52212077e+01 | -2.20900894e+01 5.20327727e+01 7.52212077e+01 7 -8.42646919e+01 -4.81124417e+01 -8.51619482e+00 | -8.42646919e+01 -4.81124417e+01 -8.51619482e+00 8 3.19481684e+02 2.28935865e+02 -2.37070308e+02 | 3.19481684e+02 2.28935865e+02 -2.37070308e+02 9 3.33130648e+02 3.93615151e+02 -4.52473939e+02 | 3.33130648e+02 3.93615151e+02 -4.52473939e+02 10 1.58606230e+02 3.01858872e+02 -3.00210038e+00 | 1.58606230e+02 3.01858872e+02 -3.00210038e+00 11 -8.34572321e+02 3.81045052e+02 -6.79213654e+02 | -8.34572321e+02 3.81045052e+02 -6.79213654e+02 12 3.39454298e+02 2.79228208e+02 2.24740217e+02 | 3.39454298e+02 2.79228208e+02 2.24740217e+02 13 -2.35587760e+02 -3.33840075e+02 -2.55201432e+02 | -2.35587760e+02 -3.33840075e+02 -2.55201432e+02 14 4.44936001e+02 -8.57362010e+02 8.06418180e+02 | 4.44936001e+02 -8.57362010e+02 8.06418180e+02 15 -5.54374408e+01 -8.19570900e+01 -5.02808942e+01 | -5.54374408e+01 -8.19570900e+01 -5.02808942e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = 1.63585888e+00 2.34713358e+00 1.29789604e+00 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)) = 5325.12156198 V(r_1+c,...,r_N+c) = 5325.12156198 V(r_1,...,r_N) = 5325.12156198 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 2.57370510e+02 3.87837100e+02 3.03859589e+02 | 2.57370510e+02 3.87837100e+02 3.03859589e+02 1 -4.66376773e+03 4.90094865e+03 -3.36503944e+03 | -4.66376773e+03 4.90094865e+03 -3.36503944e+03 2 1.12941596e+03 1.83913010e+03 1.68202455e+03 | 1.12941596e+03 1.83913010e+03 1.68202455e+03 3 -4.67193308e+03 2.98916834e+03 4.67005689e+02 | -4.67193308e+03 2.98916834e+03 4.67005689e+02 4 4.89776336e+03 -5.01734270e+03 4.30421804e+03 | 4.89776336e+03 -5.01734270e+03 4.30421804e+03 5 -4.19862933e+02 -1.77126443e+03 7.19578433e+02 | -4.19862933e+02 -1.77126443e+03 7.19578433e+02 6 7.50087734e+02 -2.94150304e+02 2.04774994e+03 | 7.50087734e+02 -2.94150304e+02 2.04774994e+03 7 -3.26822335e+03 -3.72102160e+03 1.66254144e+03 | -3.26822335e+03 -3.72102160e+03 1.66254144e+03 8 3.41000442e+02 4.55772177e+02 -3.09192544e+02 | 3.41000442e+02 4.55772177e+02 -3.09192544e+02 9 6.47605982e+02 -3.71609804e+02 -6.42099738e+02 | 6.47605982e+02 -3.71609804e+02 -6.42099738e+02 10 -1.78144629e+02 1.02311710e+03 3.66954317e+02 | -1.78144629e+02 1.02311710e+03 3.66954317e+02 11 -8.43931953e+02 4.65354996e+02 -6.95738671e+02 | -8.43931953e+02 4.65354996e+02 -6.95738671e+02 12 1.02161887e+03 3.64663952e+02 -9.72807776e+02 | 1.02161887e+03 3.64663952e+02 -9.72807776e+02 13 1.30377328e+03 -2.13729462e+02 -2.50193332e+02 | 1.30377328e+03 -2.13729462e+02 -2.50193332e+02 14 5.06804625e+03 -3.34219146e+02 -5.08179723e+03 | 5.06804625e+03 -3.34219146e+02 -5.08179723e+03 15 -1.37081870e+03 -7.02654972e+02 -2.37063250e+02 | -1.37081870e+03 -7.02654972e+02 -2.37063250e+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 = -2.98761927e-01 9.72006689e-01 2.97246509e+00 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)) = 8296.6078556 V(r_1+c,...,r_N+c) = 8296.6078556 V(r_1,...,r_N) = 8296.6078556 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 1.82926398e+03 1.33764371e+03 1.58358312e+03 | 1.82926398e+03 1.33764371e+03 1.58358312e+03 1 9.54927434e+02 -3.33126494e+03 -3.29927389e+03 | 9.54927434e+02 -3.33126494e+03 -3.29927389e+03 2 -2.92580505e+03 4.65949459e+03 3.55303787e+03 | -2.92580505e+03 4.65949459e+03 3.55303787e+03 3 -2.12868690e+03 4.50448661e+02 -1.47785409e+03 | -2.12868690e+03 4.50448661e+02 -1.47785409e+03 4 1.66723690e+03 -9.44020343e+02 1.04203528e+03 | 1.66723690e+03 -9.44020343e+02 1.04203528e+03 5 6.77532692e+03 -6.76082361e+03 5.61609352e+03 | 6.77532692e+03 -6.76082361e+03 5.61609352e+03 6 1.03751959e+03 -5.69453595e+02 2.20367646e+03 | 1.03751959e+03 -5.69453595e+02 2.20367646e+03 7 -1.21220080e+03 -1.44269108e+03 -1.61250053e+02 | -1.21220080e+03 -1.44269108e+03 -1.61250053e+02 8 4.43882623e+02 7.76514826e+02 -6.56408844e+02 | 4.43882623e+02 7.76514826e+02 -6.56408844e+02 9 -1.16864861e+03 1.47802139e+03 -2.91909170e+03 | -1.16864861e+03 1.47802139e+03 -2.91909170e+03 10 -1.19845305e+02 7.05844560e+02 1.45434105e+01 | -1.19845305e+02 7.05844560e+02 1.45434105e+01 11 -1.12558060e+03 1.83646734e+03 -4.63235924e+02 | -1.12558060e+03 1.83646734e+03 -4.63235924e+02 12 3.16163814e+03 -1.45904460e+03 1.23394932e+03 | 3.16163814e+03 -1.45904460e+03 1.23394932e+03 13 1.04122888e+03 -1.68029680e+03 -1.88360181e+03 | 1.04122888e+03 -1.68029680e+03 -1.88360181e+03 14 -7.17697881e+03 7.01603218e+03 -3.79609276e+03 | -7.17697881e+03 7.01603218e+03 -3.79609276e+03 15 -1.05327839e+03 -2.07287228e+03 -5.90109904e+02 | -1.05327839e+03 -2.07287228e+03 -5.90109904e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = 3.02010821e+00 4.84348544e-02 -8.63831515e-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)) = 12.6943668857 V(r_1+c,...,r_N+c) = 12.6943668857 V(r_1,...,r_N) = 12.6943668857 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 1.15146270e+01 1.37454323e+00 4.66247425e+00 | 1.15146270e+01 1.37454323e+00 4.66247425e+00 1 -1.15405412e+01 -1.39414430e+00 -4.69154312e+00 | -1.15405412e+01 -1.39414430e+00 -4.69154312e+00 2 1.25770654e+02 1.80800366e+02 1.20180751e+02 | 1.25770654e+02 1.80800366e+02 1.20180751e+02 3 -1.25783752e+02 -1.80866528e+02 -1.20097977e+02 | -1.25783752e+02 -1.80866528e+02 -1.20097977e+02 4 -1.51775415e-02 8.84064498e-03 -1.42525413e-02 | -1.51775415e-02 8.84064498e-03 -1.42525413e-02 5 -8.55955441e-03 9.96514721e-03 1.94674991e-02 | -8.55955441e-03 9.96514721e-03 1.94674991e-02 6 -2.69990147e-03 2.24439524e-02 -3.58406932e-03 | -2.69990147e-03 2.24439524e-02 -3.58406932e-03 7 1.53416571e-02 1.14144011e-02 8.48773810e-03 | 1.53416571e-02 1.14144011e-02 8.48773810e-03 8 1.23918165e-03 -2.27596678e-03 2.09356772e-02 | 1.23918165e-03 -2.27596678e-03 2.09356772e-02 9 1.93049985e-02 2.28708354e-04 -3.53993161e-02 | 1.93049985e-02 2.28708354e-04 -3.53993161e-02 10 4.99823058e-02 3.13163427e-02 -8.89551269e-02 | 4.99823058e-02 3.13163427e-02 -8.89551269e-02 11 7.50182017e-03 -8.88082166e-03 8.29310435e-03 | 7.50182017e-03 -8.88082166e-03 8.29310435e-03 12 -1.49096385e-02 5.83469657e-03 1.19732333e-02 | -1.49096385e-02 5.83469657e-03 1.19732333e-02 13 1.31401975e-02 1.22515214e-02 -3.29039840e-02 | 1.31401975e-02 1.22515214e-02 -3.29039840e-02 14 -3.58488159e-02 -1.15868028e-02 5.41563712e-02 | -3.58488159e-02 -1.15868028e-02 5.41563712e-02 15 9.69742055e-03 6.21123063e-03 -1.92415665e-03 | 9.69742055e-03 6.21123063e-03 -1.92415665e-03 ------------------------------------------------------------------------------------------------------------------------- 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 = 1.48446076e+00 2.29948868e+00 1.54218431e+00 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)) = -60.7773746512 V(r_1+c,...,r_N+c) = -60.7773746512 V(r_1,...,r_N) = -60.7773746512 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 -2.55839374e+00 -1.55833534e+00 -2.55235910e+00 | -2.55839374e+00 -1.55833534e+00 -2.55235910e+00 1 -4.23993956e+01 5.30656222e+01 -5.79317742e+01 | -4.23993956e+01 5.30656222e+01 -5.79317742e+01 2 2.07693909e+00 -4.50534769e+00 -4.92163330e+00 | 2.07693909e+00 -4.50534769e+00 -4.92163330e+00 3 7.56670570e+00 -2.58210180e+00 -1.08739834e+00 | 7.56670570e+00 -2.58210180e+00 -1.08739834e+00 4 4.94030313e+01 -3.79968715e+01 4.78932136e+01 | 4.94030313e+01 -3.79968715e+01 4.78932136e+01 5 2.22736013e+01 -2.94909308e+01 -2.68024499e+01 | 2.22736013e+01 -2.94909308e+01 -2.68024499e+01 6 -3.14225563e+01 2.49001030e+01 2.36135396e+01 | -3.14225563e+01 2.49001030e+01 2.36135396e+01 7 1.04366473e-01 7.88904253e-01 -4.90459430e+00 | 1.04366473e-01 7.88904253e-01 -4.90459430e+00 8 1.09679705e+01 1.07337153e+01 1.84682421e+01 | 1.09679705e+01 1.07337153e+01 1.84682421e+01 9 -2.90854041e+01 -5.92353108e+00 -2.53834474e+01 | -2.90854041e+01 -5.92353108e+00 -2.53834474e+01 10 -1.64214702e+00 -2.64529175e+00 4.88029512e+00 | -1.64214702e+00 -2.64529175e+00 4.88029512e+00 11 3.10606733e+00 -1.43176679e+00 3.57240176e+00 | 3.10606733e+00 -1.43176679e+00 3.57240176e+00 12 7.64281603e+00 -1.44597131e+01 1.55236407e+01 | 7.64281603e+00 -1.44597131e+01 1.55236407e+01 13 1.73327425e+01 -1.29909781e+01 -2.34786018e+01 | 1.73327425e+01 -1.29909781e+01 -2.34786018e+01 14 -1.71342139e+01 2.11003530e+01 3.03320203e+01 | -1.71342139e+01 2.11003530e+01 3.03320203e+01 15 3.76787047e+00 2.99617012e+00 2.77890503e+00 | 3.76787047e+00 2.99617012e+00 2.77890503e+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 = 2.34326914e+00 -9.95888851e-01 -1.84035310e+00 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)) = 209.953849586 V(r_1+c,...,r_N+c) = 209.953849586 V(r_1,...,r_N) = 209.953849586 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 1.48379910e+01 1.41569589e+01 3.08226235e+01 | 1.48379910e+01 1.41569589e+01 3.08226235e+01 1 -3.78368542e+01 3.39109145e+01 -4.50004818e+01 | -3.78368542e+01 3.39109145e+01 -4.50004818e+01 2 7.63730822e+01 6.94855184e+01 6.46481561e+01 | 7.63730822e+01 6.94855184e+01 6.46481561e+01 3 -1.22156418e+02 -8.99296961e+01 -1.26002256e+01 | -1.22156418e+02 -8.99296961e+01 -1.26002256e+01 4 4.67655928e+01 -3.58800022e+01 5.82224811e+01 | 4.67655928e+01 -3.58800022e+01 5.82224811e+01 5 -2.52505876e+01 -5.58464794e+01 4.49826344e+01 | -2.52505876e+01 -5.58464794e+01 4.49826344e+01 6 1.26811731e+00 8.74394750e+00 3.42607276e+01 | 1.26811731e+00 8.74394750e+00 3.42607276e+01 7 -2.22299691e+01 -2.41084360e+01 -1.55171142e+01 | -2.22299691e+01 -2.41084360e+01 -1.55171142e+01 8 1.32855289e+01 2.31642074e+01 -2.95722642e+01 | 1.32855289e+01 2.31642074e+01 -2.95722642e+01 9 -7.88117397e+01 1.03680061e+02 -9.06178421e+01 | -7.88117397e+01 1.03680061e+02 -9.06178421e+01 10 3.99019836e+01 5.56049301e+01 -3.17325916e+01 | 3.99019836e+01 5.56049301e+01 -3.17325916e+01 11 -2.06979362e+02 1.58953202e+02 -1.89083939e+02 | -2.06979362e+02 1.58953202e+02 -1.89083939e+02 12 1.44109186e+02 -5.22376132e+01 4.00198910e+01 | 1.44109186e+02 -5.22376132e+01 4.00198910e+01 13 7.05072074e+01 -3.70929212e+01 -4.27165913e+01 | 7.05072074e+01 -3.70929212e+01 -4.27165913e+01 14 1.67626649e+02 -1.34734919e+02 2.05784169e+02 | 1.67626649e+02 -1.34734919e+02 2.05784169e+02 15 -8.14104083e+01 -3.78696731e+01 -2.18996331e+01 | -8.14104083e+01 -3.78696731e+01 -2.18996331e+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 = -2.64976880e+00 1.39624015e-01 1.68191404e+00 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)) = 17658.1755281 V(r_1+c,...,r_N+c) = 17658.1755281 V(r_1,...,r_N) = 17658.1755281 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 3.00920229e+03 3.43687776e+03 3.44004839e+03 | 3.00920229e+03 3.43687776e+03 3.44004839e+03 1 -5.17900170e+03 4.08683992e+03 -6.80399304e+03 | -5.17900170e+03 4.08683992e+03 -6.80399304e+03 2 8.41324500e+02 1.64295104e+03 1.53710637e+03 | 8.41324500e+02 1.64295104e+03 1.53710637e+03 3 -6.86415372e+03 -4.63101180e+03 3.98001372e+03 | -6.86415372e+03 -4.63101180e+03 3.98001372e+03 4 1.40873694e+04 4.70240136e+03 1.19031088e+04 | 1.40873694e+04 4.70240136e+03 1.19031088e+04 5 -4.66597687e+03 -1.62216163e+04 -7.65402599e+03 | -4.66597687e+03 -1.62216163e+04 -7.65402599e+03 6 -3.97619914e+03 2.94729208e+03 6.13989017e+03 | -3.97619914e+03 2.94729208e+03 6.13989017e+03 7 -2.15428334e+03 -1.66659502e+03 -4.72756233e+02 | -2.15428334e+03 -1.66659502e+03 -4.72756233e+02 8 8.99383495e+03 6.61220963e+03 5.61583101e+03 | 8.99383495e+03 6.61220963e+03 5.61583101e+03 9 -7.09883376e+03 -5.21780661e+03 -8.63588268e+03 | -7.09883376e+03 -5.21780661e+03 -8.63588268e+03 10 5.32888791e+03 7.66894098e+03 -2.72505571e+03 | 5.32888791e+03 7.66894098e+03 -2.72505571e+03 11 -2.58922107e+03 -1.85953336e+03 -2.77649064e+03 | -2.58922107e+03 -1.85953336e+03 -2.77649064e+03 12 2.98727494e+03 -7.89589915e+02 1.78790388e+02 | 2.98727494e+03 -7.89589915e+02 1.78790388e+02 13 4.53464506e+03 -6.47425349e+03 -8.25164132e+03 | 4.53464506e+03 -6.47425349e+03 -8.25164132e+03 14 -6.23028001e+03 6.40420755e+03 5.31595319e+03 | -6.23028001e+03 6.40420755e+03 5.31595319e+03 15 -1.02458949e+03 -6.41313861e+02 -7.90896385e+02 | -1.02458949e+03 -6.41313861e+02 -7.90896385e+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 = 2.13157173e+00 2.00938299e+00 -1.13507108e+00 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)) = -7.55062159969 V(r_1+c,...,r_N+c) = -7.55062159969 V(r_1,...,r_N) = -7.55062159969 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 -2.52559385e-01 -2.04234124e-01 -3.47414585e-01 | -2.52559385e-01 -2.04234124e-01 -3.47414585e-01 1 -6.99109006e-01 -3.11067917e-01 -2.63898873e-01 | -6.99109006e-01 -3.11067917e-01 -2.63898873e-01 2 1.88310606e-01 -8.11075765e-01 -7.10455627e-01 | 1.88310606e-01 -8.11075765e-01 -7.10455627e-01 3 1.68281417e+00 3.13642608e-01 -8.49343387e-01 | 1.68281417e+00 3.13642608e-01 -8.49343387e-01 4 -4.49863701e-01 1.15143841e-01 -6.50181044e-01 | -4.49863701e-01 1.15143841e-01 -6.50181044e-01 5 -3.92152830e-01 1.50469757e+00 -8.19740452e-01 | -3.92152830e-01 1.50469757e+00 -8.19740452e-01 6 3.77734093e-01 6.22832014e-01 -1.40455180e+00 | 3.77734093e-01 6.22832014e-01 -1.40455180e+00 7 4.73874662e-01 3.41834923e-01 -1.30549072e-01 | 4.73874662e-01 3.41834923e-01 -1.30549072e-01 8 -7.62557037e-01 -6.82281574e-01 3.55549555e-01 | -7.62557037e-01 -6.82281574e-01 3.55549555e-01 9 -5.31779110e-01 1.17134868e-01 1.05977604e+00 | -5.31779110e-01 1.17134868e-01 1.05977604e+00 10 -6.20269000e-01 -2.00260862e+00 2.85987384e-01 | -6.20269000e-01 -2.00260862e+00 2.85987384e-01 11 1.23553308e+00 3.46534845e-01 1.08510473e+00 | 1.23553308e+00 3.46534845e-01 1.08510473e+00 12 -1.10781630e+00 1.76940894e-01 6.63426800e-01 | -1.10781630e+00 1.76940894e-01 6.63426800e-01 13 -5.37350731e-01 6.09335224e-01 7.98678245e-01 | -5.37350731e-01 6.09335224e-01 7.98678245e-01 14 7.10218501e-01 -5.57162719e-01 4.25975041e-01 | 7.10218501e-01 -5.57162719e-01 4.25975041e-01 15 6.84971988e-01 4.20333932e-01 5.01637036e-01 | 6.84971988e-01 4.20333932e-01 5.01637036e-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 = 2.43890552e+00 1.91838637e+00 -4.91058031e-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)) = 115.60032176 V(r_1+c,...,r_N+c) = 115.60032176 V(r_1,...,r_N) = 115.60032176 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 -6.11378338e+00 -4.63264413e+00 -3.60851538e+00 | -6.11378338e+00 -4.63264413e+00 -3.60851538e+00 1 -2.71065440e+02 3.40717714e+02 3.09300361e+02 | -2.71065440e+02 3.40717714e+02 3.09300361e+02 2 5.20212785e+01 4.41251119e+01 5.74018349e+01 | 5.20212785e+01 4.41251119e+01 5.74018349e+01 3 -2.61675610e+02 -2.43097715e+02 1.70695824e+02 | -2.61675610e+02 -2.43097715e+02 1.70695824e+02 4 2.86207198e+02 1.34978864e+02 3.42177011e+02 | 2.86207198e+02 1.34978864e+02 3.42177011e+02 5 -1.38796369e+02 -3.15432913e+02 -1.72258150e+02 | -1.38796369e+02 -3.15432913e+02 -1.72258150e+02 6 -3.30268191e+01 2.05652025e+01 2.41241031e+01 | -3.30268191e+01 2.05652025e+01 2.41241031e+01 7 -6.85833286e+01 -4.66902985e+01 5.28479228e+01 | -6.85833286e+01 -4.66902985e+01 5.28479228e+01 8 1.56825275e+02 1.99365808e+02 7.88290058e+01 | 1.56825275e+02 1.99365808e+02 7.88290058e+01 9 -7.63491053e+01 -1.00991165e+02 -1.48553680e+02 | -7.63491053e+01 -1.00991165e+02 -1.48553680e+02 10 2.41208117e+02 2.63821235e+02 -1.56604440e+02 | 2.41208117e+02 2.63821235e+02 -1.56604440e+02 11 -7.40412859e+01 -3.88874846e+01 -1.01617347e+02 | -7.40412859e+01 -3.88874846e+01 -1.01617347e+02 12 3.16623010e+02 -1.65552172e+02 -1.96472119e+02 | 3.16623010e+02 -1.65552172e+02 -1.96472119e+02 13 4.32733985e+01 -5.98350384e+01 -3.79451674e+01 | 4.32733985e+01 -5.98350384e+01 -3.79451674e+01 14 -1.59573051e+02 -2.98035155e+01 -1.97369570e+02 | -1.59573051e+02 -2.98035155e+01 -1.97369570e+02 15 -6.93348553e+00 1.34901067e+00 -2.09470751e+01 | -6.93348553e+00 1.34901067e+00 -2.09470751e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = 2.18551302e+00 -1.15814872e+00 1.93696381e+00 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)) = -99.1622312393 V(r_1+c,...,r_N+c) = -99.1622312393 V(r_1,...,r_N) = -99.1622312393 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 -5.74497918e+00 -4.35066715e+00 -6.19583687e+00 | -5.74497918e+00 -4.35066715e+00 -6.19583687e+00 1 -2.65884159e+00 -2.79115757e-01 -4.50192409e+00 | -2.65884159e+00 -2.79115757e-01 -4.50192409e+00 2 2.64334842e+00 -6.53470806e+00 -8.30441484e+00 | 2.64334842e+00 -6.53470806e+00 -8.30441484e+00 3 1.19920110e+01 -9.81643379e-01 -4.37533124e+00 | 1.19920110e+01 -9.81643379e-01 -4.37533124e+00 4 -7.68658889e+00 2.66021699e-01 -6.65213067e+00 | -7.68658889e+00 2.66021699e-01 -6.65213067e+00 5 -1.09624769e+00 1.13789233e+01 1.21238316e+00 | -1.09624769e+00 1.13789233e+01 1.21238316e+00 6 4.18954761e+00 -1.04228809e-01 -1.08822520e+01 | 4.18954761e+00 -1.04228809e-01 -1.08822520e+01 7 6.71085007e+00 5.98233636e+00 -2.17882664e+00 | 6.71085007e+00 5.98233636e+00 -2.17882664e+00 8 -6.81866128e+00 -9.58275081e+00 4.15193032e+00 | -6.81866128e+00 -9.58275081e+00 4.15193032e+00 9 -2.31466539e+00 -3.02032869e+00 1.28135454e+01 | -2.31466539e+00 -3.02032869e+00 1.28135454e+01 10 1.22728732e+00 -1.35393562e+01 3.86244079e+00 | 1.22728732e+00 -1.35393562e+01 3.86244079e+00 11 7.66004932e+00 -4.76459958e+00 9.17688564e+00 | 7.66004932e+00 -4.76459958e+00 9.17688564e+00 12 -1.15087716e+01 5.16656957e+00 1.89292974e+00 | -1.15087716e+01 5.16656957e+00 1.89292974e+00 13 -3.40172120e+00 7.47081167e+00 5.02920974e+00 | -3.40172120e+00 7.47081167e+00 5.02920974e+00 14 1.16241086e+00 5.29198806e+00 -4.70042209e-01 | 1.16241086e+00 5.29198806e+00 -4.70042209e-01 15 5.64497214e+00 7.60074773e+00 5.42143382e+00 | 5.64497214e+00 7.60074773e+00 5.42143382e+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 = -2.97769447e+00 -8.51634253e-01 -5.26933737e-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)) = 14326.0539619 V(r_1+c,...,r_N+c) = 14326.0539619 V(r_1,...,r_N) = 14326.0539619 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 6.61494788e+02 1.23537960e+03 7.70456819e+02 | 6.61494788e+02 1.23537960e+03 7.70456819e+02 1 1.61342363e+03 4.85440602e+03 1.67757892e+03 | 1.61342363e+03 4.85440602e+03 1.67757892e+03 2 1.93235657e+03 1.90036358e+03 2.51465776e+03 | 1.93235657e+03 1.90036358e+03 2.51465776e+03 3 -3.14154302e+03 -1.20868239e+03 -1.67625672e+03 | -3.14154302e+03 -1.20868239e+03 -1.67625672e+03 4 3.47399029e+03 -3.04831050e+03 3.66770779e+03 | 3.47399029e+03 -3.04831050e+03 3.66770779e+03 5 1.24985583e+04 -1.59436359e+04 8.69560199e+03 | 1.24985583e+04 -1.59436359e+04 8.69560199e+03 6 -1.18836726e+03 8.59330672e+02 3.72326911e+03 | -1.18836726e+03 8.59330672e+02 3.72326911e+03 7 -2.36470599e+03 -1.97378419e+03 2.25168051e+02 | -2.36470599e+03 -1.97378419e+03 2.25168051e+02 8 3.29132111e+03 2.82173677e+03 1.13622450e+03 | 3.29132111e+03 2.82173677e+03 1.13622450e+03 9 5.70956128e+03 -7.57018749e+03 -1.02938231e+04 | 5.70956128e+03 -7.57018749e+03 -1.02938231e+04 10 -7.57657598e+03 9.97222100e+03 5.98140175e+03 | -7.57657598e+03 9.97222100e+03 5.98140175e+03 11 -1.85773978e+03 2.15178422e+02 -1.78480048e+03 | -1.85773978e+03 2.15178422e+02 -1.78480048e+03 12 1.89499428e+03 -1.10402783e+02 7.41765416e+01 | 1.89499428e+03 -1.10402783e+02 7.41765416e+01 13 -4.15126575e+02 -7.03476604e+02 -7.77384356e+02 | -4.15126575e+02 -7.03476604e+02 -7.77384356e+02 14 -1.41562124e+04 1.00643297e+04 -1.35402394e+04 | -1.41562124e+04 1.00643297e+04 -1.35402394e+04 15 -3.75429203e+02 -1.36446584e+03 -3.93739135e+02 | -3.75429203e+02 -1.36446584e+03 -3.93739135e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = -1.46731592e+00 2.77563605e+00 -1.11502870e-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)) = 36.1603034575 V(r_1+c,...,r_N+c) = 36.1603034575 V(r_1,...,r_N) = 36.1603034575 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 2.14016216e+01 6.27476203e+01 2.25585028e+01 | 2.14016216e+01 6.27476203e+01 2.25585028e+01 1 3.13572061e+01 -2.90272070e+01 2.87498559e+01 | 3.13572061e+01 -2.90272070e+01 2.87498559e+01 2 -8.04462004e+00 1.36425772e+01 1.68399929e+01 | -8.04462004e+00 1.36425772e+01 1.68399929e+01 3 -2.34912368e+01 1.99124280e+01 -1.22857778e+01 | -2.34912368e+01 1.99124280e+01 -1.22857778e+01 4 6.41301874e+00 -5.77372131e+01 1.08194090e+01 | 6.41301874e+00 -5.77372131e+01 1.08194090e+01 5 -1.70576518e+01 -2.05791569e+01 1.26054981e+01 | -1.70576518e+01 -2.05791569e+01 1.26054981e+01 6 3.67125891e+01 4.61433799e+00 5.51280626e+01 | 3.67125891e+01 4.61433799e+00 5.51280626e+01 7 -6.53409123e+01 -7.89727827e+01 1.51169940e+01 | -6.53409123e+01 -7.89727827e+01 1.51169940e+01 8 2.96831069e+01 2.32349450e+01 -1.08261586e+01 | 2.96831069e+01 2.32349450e+01 -1.08261586e+01 9 -9.42896684e-01 -6.31249585e+00 -8.24187713e+00 | -9.42896684e-01 -6.31249585e+00 -8.24187713e+00 10 -3.49101004e+01 3.83844883e+01 -2.32602172e+01 | -3.49101004e+01 3.83844883e+01 -2.32602172e+01 11 -2.14668351e+01 1.94692572e+01 -2.62587549e+01 | -2.14668351e+01 1.94692572e+01 -2.62587549e+01 12 5.15608884e+01 4.84208861e+01 2.66518760e+01 | 5.15608884e+01 4.84208861e+01 2.66518760e+01 13 -3.66141355e+01 -3.23428890e+01 -4.64911705e+01 | -3.66141355e+01 -3.23428890e+01 -4.64911705e+01 14 3.29205126e+01 8.23933149e-01 -4.77649576e+01 | 3.29205126e+01 8.23933149e-01 -4.77649576e+01 15 -2.18055475e+00 -6.27872864e+00 -1.33412776e+01 | -2.18055475e+00 -6.27872864e+00 -1.33412776e+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 = 1.45014581e+00 -2.63822502e+00 -8.98025764e-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)) = -34.947074871 V(r_1+c,...,r_N+c) = -34.947074871 V(r_1,...,r_N) = -34.947074871 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 -7.43701101e-02 7.08061910e+00 -1.46650165e+00 | -7.43701101e-02 7.08061910e+00 -1.46650165e+00 1 1.74171410e+01 2.41074926e+01 4.01570897e+01 | 1.74171410e+01 2.41074926e+01 4.01570897e+01 2 4.69754508e+01 5.18304300e+01 4.11053352e+01 | 4.69754508e+01 5.18304300e+01 4.11053352e+01 3 -6.68947402e+01 -3.16446679e+01 -4.95786657e+01 | -6.68947402e+01 -3.16446679e+01 -4.95786657e+01 4 3.53117622e+00 -1.16575466e+01 7.12250566e+00 | 3.53117622e+00 -1.16575466e+01 7.12250566e+00 5 1.55553253e+01 -2.09006235e+01 1.04255137e+01 | 1.55553253e+01 -2.09006235e+01 1.04255137e+01 6 1.26004033e+01 -1.77487687e+01 1.60487114e+01 | 1.26004033e+01 -1.77487687e+01 1.60487114e+01 7 4.45246567e-01 -3.74495024e-01 1.04631454e+00 | 4.45246567e-01 -3.74495024e-01 1.04631454e+00 8 1.01694757e+01 1.19630867e+01 5.05475396e+00 | 1.01694757e+01 1.19630867e+01 5.05475396e+00 9 -1.07382826e+01 -1.19151748e+00 -1.38714543e+01 | -1.07382826e+01 -1.19151748e+00 -1.38714543e+01 10 -1.25275057e+01 1.77573274e+01 -1.20683649e+01 | -1.25275057e+01 1.77573274e+01 -1.20683649e+01 11 1.51758015e+00 -2.79107824e+00 1.05889350e+00 | 1.51758015e+00 -2.79107824e+00 1.05889350e+00 12 2.25481397e+01 -1.47977590e+01 -9.34402530e+00 | 2.25481397e+01 -1.47977590e+01 -9.34402530e+00 13 -6.73264621e-01 -3.44770288e+00 1.73136501e+00 | -6.73264621e-01 -3.44770288e+00 1.73136501e+00 14 -4.17953311e+01 -1.03512564e+01 -3.96326440e+01 | -4.17953311e+01 -1.03512564e+01 -3.96326440e+01 15 1.94355548e+00 2.16645988e+00 2.21117316e+00 | 1.94355548e+00 2.16645988e+00 2.21117316e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.63270021e+00 -6.47795205e-01 -1.58709023e+00 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)) = 19746.4417486 V(r_1+c,...,r_N+c) = 19746.4417486 V(r_1,...,r_N) = 19746.4417486 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 2.51258209e+03 3.11202228e+03 3.15144077e+03 | 2.51258209e+03 3.11202228e+03 3.15144077e+03 1 -1.33975299e+04 1.05596884e+04 7.26873481e+03 | -1.33975299e+04 1.05596884e+04 7.26873481e+03 2 4.19633741e+02 1.59006371e+03 1.49212837e+03 | 4.19633741e+02 1.59006371e+03 1.49212837e+03 3 -3.62256521e+03 8.29568390e+02 1.03851782e+02 | -3.62256521e+03 8.29568390e+02 1.03851782e+02 4 6.78197453e+03 -5.12548604e+02 9.51504529e+03 | 6.78197453e+03 -5.12548604e+02 9.51504529e+03 5 -2.59334665e+03 -7.25331268e+03 -1.19935095e+03 | -2.59334665e+03 -7.25331268e+03 -1.19935095e+03 6 3.75637798e+03 3.42760994e+03 6.34131494e+03 | 3.75637798e+03 3.42760994e+03 6.34131494e+03 7 -4.57788971e+03 -4.83384913e+03 -4.42030653e+03 | -4.57788971e+03 -4.83384913e+03 -4.42030653e+03 8 3.68934993e+03 4.92844045e+03 -2.92941938e+03 | 3.68934993e+03 4.92844045e+03 -2.92941938e+03 9 -1.03455052e+02 1.87928864e+03 -5.08977638e+03 | -1.03455052e+02 1.87928864e+03 -5.08977638e+03 10 1.34083490e+03 3.73794957e+03 2.19315585e+03 | 1.34083490e+03 3.73794957e+03 2.19315585e+03 11 -2.89366223e+03 -1.99207497e+03 -3.57751656e+03 | -2.89366223e+03 -1.99207497e+03 -3.57751656e+03 12 1.45426580e+04 -6.56703101e+03 -6.70964510e+03 | 1.45426580e+04 -6.56703101e+03 -6.70964510e+03 13 5.60794819e+03 -1.14726338e+04 -9.24774483e+03 | 5.60794819e+03 -1.14726338e+04 -9.24774483e+03 14 -1.00439415e+04 3.63181442e+03 4.14595691e+03 | -1.00439415e+04 3.63181442e+03 4.14595691e+03 15 -1.41896906e+03 -1.06499554e+03 -1.03786900e+03 | -1.41896906e+03 -1.06499554e+03 -1.03786900e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = -3.44369374e-01 3.12261774e+00 -1.65101283e-02 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)) = 372.818386878 V(r_1+c,...,r_N+c) = 372.818386878 V(r_1,...,r_N) = 372.818386878 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 2.02094277e+01 2.52106149e+01 2.27871434e+01 | 2.02094277e+01 2.52106149e+01 2.27871434e+01 1 -7.91598394e+02 6.54178310e+02 7.37999084e+02 | -7.91598394e+02 6.54178310e+02 7.37999084e+02 2 3.81961682e+00 -1.07812208e+00 -1.46241423e+00 | 3.81961682e+00 -1.07812208e+00 -1.46241423e+00 3 -7.00619888e+01 -4.14203210e+01 3.79919522e+01 | -7.00619888e+01 -4.14203210e+01 3.79919522e+01 4 4.26321745e+01 1.16855206e+01 5.96000135e+01 | 4.26321745e+01 1.16855206e+01 5.96000135e+01 5 -5.28684334e+01 -7.91315708e+01 -5.94749013e+00 | -5.28684334e+01 -7.91315708e+01 -5.94749013e+00 6 5.48791877e+02 3.75488645e+02 4.09012388e+02 | 5.48791877e+02 3.75488645e+02 4.09012388e+02 7 -5.29961250e+02 -4.02984970e+02 -3.89375574e+02 | -5.29961250e+02 -4.02984970e+02 -3.89375574e+02 8 2.91128534e+01 4.85340947e+01 2.36655616e+01 | 2.91128534e+01 4.85340947e+01 2.36655616e+01 9 -2.05846747e+02 1.39721992e+02 -2.98652112e+02 | -2.05846747e+02 1.39721992e+02 -2.98652112e+02 10 5.20473876e+01 7.85531418e+01 -4.90820232e+01 | 5.20473876e+01 7.85531418e+01 -4.90820232e+01 11 -1.41503143e+02 2.97300474e+02 -1.94212089e+02 | -1.41503143e+02 2.97300474e+02 -1.94212089e+02 12 9.56611870e+02 -7.99945002e+02 -5.45386914e+02 | 9.56611870e+02 -7.99945002e+02 -5.45386914e+02 13 1.54867337e-01 2.30937175e+00 1.34416701e+00 | 1.54867337e-01 2.30937175e+00 1.34416701e+00 14 1.93676568e+02 -2.23782322e+02 2.46980651e+02 | 1.93676568e+02 -2.23782322e+02 2.46980651e+02 15 -5.52166863e+01 -8.46398574e+01 -5.52623439e+01 | -5.52166863e+01 -8.46398574e+01 -5.52623439e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.64760316e+00 1.43059279e+00 9.01779440e-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)) = 20798.6796237 V(r_1+c,...,r_N+c) = 20798.6796237 V(r_1,...,r_N) = 20798.6796237 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 3.24458763e+02 4.79336604e+02 3.10607881e+02 | 3.24458763e+02 4.79336604e+02 3.10607881e+02 1 7.44345272e+03 1.34984343e+04 1.29035945e+03 | 7.44345272e+03 1.34984343e+04 1.29035945e+03 2 9.85454799e+02 1.48229677e+03 1.40935546e+03 | 9.85454799e+02 1.48229677e+03 1.40935546e+03 3 -2.39044782e+03 -7.21608210e+02 -8.16011766e+02 | -2.39044782e+03 -7.21608210e+02 -8.16011766e+02 4 3.50307411e+03 -1.57664739e+03 3.19821657e+03 | 3.50307411e+03 -1.57664739e+03 3.19821657e+03 5 1.62329254e+04 -2.11077301e+04 1.56316633e+04 | 1.62329254e+04 -2.11077301e+04 1.56316633e+04 6 -5.40637711e+03 -2.65972340e+03 7.37731087e+03 | -5.40637711e+03 -2.65972340e+03 7.37731087e+03 7 -7.22328105e+03 -6.99019037e+03 1.21283460e+04 | -7.22328105e+03 -6.99019037e+03 1.21283460e+04 8 1.57823474e+03 1.76720643e+03 3.95500427e+02 | 1.57823474e+03 1.76720643e+03 3.95500427e+02 9 -4.93264563e+02 1.86670445e+03 -4.03112743e+03 | -4.93264563e+02 1.86670445e+03 -4.03112743e+03 10 1.53965264e+03 2.76579678e+03 1.44766609e+03 | 1.53965264e+03 2.76579678e+03 1.44766609e+03 11 -2.28098205e+03 -1.79756446e+03 -2.18846853e+03 | -2.28098205e+03 -1.79756446e+03 -2.18846853e+03 12 7.08495742e+03 1.27496132e+03 1.03704596e+03 | 7.08495742e+03 1.27496132e+03 1.03704596e+03 13 8.43364080e+02 -5.80266198e+03 -7.50426128e+03 | 8.43364080e+02 -5.80266198e+03 -7.50426128e+03 14 -1.96285307e+04 1.91097162e+04 -1.97695425e+04 | -1.96285307e+04 1.91097162e+04 -1.97695425e+04 15 -2.11269141e+03 -1.58832706e+03 -9.91666049e+03 | -2.11269141e+03 -1.58832706e+03 -9.91666049e+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 = -1.25209591e+00 2.87988668e+00 9.00718745e-02 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)) = 802.972665207 V(r_1+c,...,r_N+c) = 802.972665207 V(r_1,...,r_N) = 802.972665207 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 8.61126533e-01 1.94575237e+00 2.64487921e+00 | 8.61126533e-01 1.94575237e+00 2.64487921e+00 1 -5.35313796e+02 -1.25981799e+02 3.16268309e+02 | -5.35313796e+02 -1.25981799e+02 3.16268309e+02 2 2.01369438e+01 1.67273260e+01 1.75177937e+01 | 2.01369438e+01 1.67273260e+01 1.75177937e+01 3 -7.80749079e+01 4.23984142e+01 -5.30151296e+01 | -7.80749079e+01 4.23984142e+01 -5.30151296e+01 4 2.65608518e+02 -1.65240385e+02 3.03109305e+02 | 2.65608518e+02 -1.65240385e+02 3.03109305e+02 5 -8.11555705e+01 -1.13232391e+02 -8.96318214e+01 | -8.11555705e+01 -1.13232391e+02 -8.96318214e+01 6 1.21837449e+01 -5.65644856e+01 6.19868799e+01 | 1.21837449e+01 -5.65644856e+01 6.19868799e+01 7 4.68777916e+00 4.00320797e+00 -6.77267711e+00 | 4.68777916e+00 4.00320797e+00 -6.77267711e+00 8 4.53269053e+02 5.40735333e+02 -3.95260136e+02 | 4.53269053e+02 5.40735333e+02 -3.95260136e+02 9 2.49561607e+03 1.69953988e+03 -2.62063923e+03 | 2.49561607e+03 1.69953988e+03 -2.62063923e+03 10 -5.63036971e+02 7.93005843e+02 3.40866340e+02 | -5.63036971e+02 7.93005843e+02 3.40866340e+02 11 -1.94212049e+01 -8.83584610e+00 -1.19327348e+01 | -1.94212049e+01 -8.83584610e+00 -1.19327348e+01 12 3.33107114e+02 -2.63832428e+02 1.19051086e+02 | 3.33107114e+02 -2.63832428e+02 1.19051086e+02 13 3.23766668e+01 -9.10376700e+01 -7.50343732e+01 | 3.23766668e+01 -9.10376700e+01 -7.50343732e+01 14 -2.33783301e+03 -2.27898083e+03 2.08545792e+03 | -2.33783301e+03 -2.27898083e+03 2.08545792e+03 15 -3.01155785e+00 5.35007255e+00 5.38358699e+00 | -3.01155785e+00 5.35007255e+00 5.38358699e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.57207746e+00 7.00752385e-01 -1.66221780e+00 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)) = 2130.43063326 V(r_1+c,...,r_N+c) = 2130.43063326 V(r_1,...,r_N) = 2130.43063326 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 9.18613634e+01 3.21100377e+02 6.87723813e+01 | 9.18613634e+01 3.21100377e+02 6.87723813e+01 1 3.38608302e+02 4.90734766e+02 3.43151485e+02 | 3.38608302e+02 4.90734766e+02 3.43151485e+02 2 -5.07943303e+00 1.35565874e+02 1.09426002e+02 | -5.07943303e+00 1.35565874e+02 1.09426002e+02 3 -4.23947930e+02 3.20006613e+02 1.32838814e+02 | -4.23947930e+02 3.20006613e+02 1.32838814e+02 4 2.31305475e+02 -3.71588444e+02 2.19194297e+02 | 2.31305475e+02 -3.71588444e+02 2.19194297e+02 5 6.67529196e+01 -2.20757490e+02 2.12429432e+02 | 6.67529196e+01 -2.20757490e+02 2.12429432e+02 6 6.29384181e+02 5.68101073e+02 1.37260974e+03 | 6.29384181e+02 5.68101073e+02 1.37260974e+03 7 -8.04506468e+02 -1.10019519e+03 -9.81855554e+02 | -8.04506468e+02 -1.10019519e+03 -9.81855554e+02 8 9.24302342e+01 1.70055823e+02 -2.08727182e+00 | 9.24302342e+01 1.70055823e+02 -2.08727182e+00 9 1.63391947e+03 8.74614891e+02 -2.85333876e+03 | 1.63391947e+03 8.74614891e+02 -2.85333876e+03 10 -5.73827088e+02 1.22088931e+03 4.96188247e+02 | -5.73827088e+02 1.22088931e+03 4.96188247e+02 11 -5.70618039e+02 3.36907638e+02 -4.57195011e+02 | -5.70618039e+02 3.36907638e+02 -4.57195011e+02 12 8.94772876e+02 -2.98566679e+02 4.90540068e+02 | 8.94772876e+02 -2.98566679e+02 4.90540068e+02 13 -6.08947418e+01 -2.26198545e+02 -2.62527211e+02 | -6.08947418e+01 -2.26198545e+02 -2.62527211e+02 14 -1.48196159e+03 -1.96456448e+03 1.21037119e+03 | -1.48196159e+03 -1.96456448e+03 1.21037119e+03 15 -5.81995335e+01 -2.56105532e+02 -9.85178472e+01 | -5.81995335e+01 -2.56105532e+02 -9.85178472e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = 1.68632920e+00 1.27164950e+00 2.32568394e+00 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)) = 45599.9945739 V(r_1+c,...,r_N+c) = 45599.9945739 V(r_1,...,r_N) = 45599.9945739 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 4.43018864e+03 5.55081527e+03 1.59940902e+03 | 4.43018864e+03 5.55081527e+03 1.59940902e+03 1 1.09648023e+04 -1.37751867e+04 1.11298403e+04 | 1.09648023e+04 -1.37751867e+04 1.11298403e+04 2 -3.77560195e+03 6.02817251e+03 6.60506712e+03 | -3.77560195e+03 6.02817251e+03 6.60506712e+03 3 -9.97529960e+03 6.43800824e+03 -5.88784594e+03 | -9.97529960e+03 6.43800824e+03 -5.88784594e+03 4 4.22824831e+03 -4.78121285e+03 4.21993854e+03 | 4.22824831e+03 -4.78121285e+03 4.21993854e+03 5 7.34427689e+03 -1.01640630e+04 7.51907133e+03 | 7.34427689e+03 -1.01640630e+04 7.51907133e+03 6 5.33910232e+03 -7.47991612e+03 9.99225270e+03 | 5.33910232e+03 -7.47991612e+03 9.99225270e+03 7 -4.04584304e+04 -3.81489844e+04 3.39557866e+04 | -4.04584304e+04 -3.81489844e+04 3.39557866e+04 8 7.47778903e+03 6.22864928e+03 -2.37781316e+03 | 7.47778903e+03 6.22864928e+03 -2.37781316e+03 9 6.86493538e+03 -3.41081085e+03 -1.00788084e+04 | 6.86493538e+03 -3.41081085e+03 -1.00788084e+04 10 -1.27154389e+04 2.41030010e+04 -4.26849245e+03 | -1.27154389e+04 2.41030010e+04 -4.26849245e+03 11 -1.14040171e+04 -2.46818014e+03 -6.69390052e+03 | -1.14040171e+04 -2.46818014e+03 -6.69390052e+03 12 6.28454643e+03 2.21399748e+02 1.12738086e+03 | 6.28454643e+03 2.21399748e+02 1.12738086e+03 13 7.96392052e+03 -1.39029806e+04 -1.44266856e+04 | 7.96392052e+03 -1.39029806e+04 -1.44266856e+04 14 2.31238557e+04 4.94681681e+04 -2.52461224e+04 | 2.31238557e+04 4.94681681e+04 -2.52461224e+04 15 -5.69287756e+03 -3.90687948e+03 -7.16907809e+03 | -5.69287756e+03 -3.90687948e+03 -7.16907809e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = 7.11100442e-01 7.18437943e-01 2.97452307e+00 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)) = 14288.5972052 V(r_1+c,...,r_N+c) = 14288.5972052 V(r_1,...,r_N) = 14288.5972052 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 1.09395592e+03 1.31683350e+03 1.55734251e+03 | 1.09395592e+03 1.31683350e+03 1.55734251e+03 1 6.82278773e+02 1.43367093e+03 -1.24505556e+03 | 6.82278773e+02 1.43367093e+03 -1.24505556e+03 2 7.00013245e+03 1.22921361e+04 1.27111720e+04 | 7.00013245e+03 1.22921361e+04 1.27111720e+04 3 -1.29713771e+04 -5.24463803e+03 -1.55445105e+04 | -1.29713771e+04 -5.24463803e+03 -1.55445105e+04 4 1.73351835e+03 -1.60114345e+03 5.05343092e+03 | 1.73351835e+03 -1.60114345e+03 5.05343092e+03 5 3.40574010e+03 -1.07394211e+04 5.64663414e+03 | 3.40574010e+03 -1.07394211e+04 5.64663414e+03 6 2.56762732e+03 -5.48398242e+03 6.46232703e+03 | 2.56762732e+03 -5.48398242e+03 6.46232703e+03 7 -1.78197799e+03 -1.18446777e+03 -3.12710130e+02 | -1.78197799e+03 -1.18446777e+03 -3.12710130e+02 8 8.00653814e+02 4.27701333e+02 -5.66850906e+02 | 8.00653814e+02 4.27701333e+02 -5.66850906e+02 9 2.68933654e+03 -2.76334438e+03 -3.92486401e+03 | 2.68933654e+03 -2.76334438e+03 -3.92486401e+03 10 -2.78626927e+03 3.55319753e+03 2.95459786e+03 | -2.78626927e+03 3.55319753e+03 2.95459786e+03 11 -4.27746009e+02 -2.73298662e+01 -3.12780307e+02 | -4.27746009e+02 -2.73298662e+01 -3.12780307e+02 12 3.08672669e+03 8.20020570e+02 -4.36473087e+03 | 3.08672669e+03 8.20020570e+02 -4.36473087e+03 13 2.38097708e+03 -2.99188446e+03 -4.34391023e+03 | 2.38097708e+03 -2.99188446e+03 -4.34391023e+03 14 -6.97400723e+03 1.03905922e+04 -3.53315613e+03 | -6.97400723e+03 1.03905922e+04 -3.53315613e+03 15 -4.99569473e+02 -1.97940668e+02 -2.36935865e+02 | -4.99569473e+02 -1.97940668e+02 -2.36935865e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = 1.84518456e+00 4.83309140e-01 -2.49625932e+00 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)) = 343.228194556 V(r_1+c,...,r_N+c) = 343.228194556 V(r_1,...,r_N) = 343.228194556 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 1.19186532e+01 1.41333401e+01 9.17663176e+00 | 1.19186532e+01 1.41333401e+01 9.17663176e+00 1 4.09561661e+02 -7.36140024e+02 2.19628930e+02 | 4.09561661e+02 -7.36140024e+02 2.19628930e+02 2 -2.12588211e+02 2.65856223e+02 4.81502711e+02 | -2.12588211e+02 2.65856223e+02 4.81502711e+02 3 -1.95799097e+02 -9.03050150e+01 3.26812499e+01 | -1.95799097e+02 -9.03050150e+01 3.26812499e+01 4 1.10266857e+01 3.05170777e+00 9.87967610e+00 | 1.10266857e+01 3.05170777e+00 9.87967610e+00 5 2.04347051e+02 -2.54561641e+01 1.71814934e+01 | 2.04347051e+02 -2.54561641e+01 1.71814934e+01 6 -2.71120692e+00 1.36672465e+01 6.94636530e+01 | -2.71120692e+00 1.36672465e+01 6.94636530e+01 7 -1.55112200e+02 -8.21336675e+01 7.76179627e+01 | -1.55112200e+02 -8.21336675e+01 7.76179627e+01 8 5.63087724e+02 6.33530099e+02 1.66644616e+02 | 5.63087724e+02 6.33530099e+02 1.66644616e+02 9 -2.97010386e+02 -3.70672643e+02 -4.68956138e+02 | -2.97010386e+02 -3.70672643e+02 -4.68956138e+02 10 -2.34367753e+02 4.18785342e+02 -4.35247078e+02 | -2.34367753e+02 4.18785342e+02 -4.35247078e+02 11 -2.78591889e+02 2.23602555e+02 -2.98006774e+02 | -2.78591889e+02 2.23602555e+02 -2.98006774e+02 12 7.09317455e+01 3.23240472e+01 5.21819338e+01 | 7.09317455e+01 3.23240472e+01 5.21819338e+01 13 6.95554104e+01 -2.00168063e+02 -1.68990994e+02 | 6.95554104e+01 -2.00168063e+02 -1.68990994e+02 14 9.48622697e+01 -7.76797693e+01 3.65023920e+02 | 9.48622697e+01 -7.76797693e+01 3.65023920e+02 15 -5.91104583e+01 -2.23952145e+01 -1.29781793e+02 | -5.91104583e+01 -2.23952145e+01 -1.29781793e+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 = -9.91754041e-01 -1.00120846e+00 -2.80777669e+00 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)) = 1110.78439797 V(r_1+c,...,r_N+c) = 1110.78439797 V(r_1,...,r_N) = 1110.78439797 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 2.80426425e+02 3.08973177e+02 2.21894991e+02 | 2.80426425e+02 3.08973177e+02 2.21894991e+02 1 6.86550781e+02 1.38930545e+03 -1.74111296e+03 | 6.86550781e+02 1.38930545e+03 -1.74111296e+03 2 -1.10761789e+02 2.65040299e+02 1.75325417e+02 | -1.10761789e+02 2.65040299e+02 1.75325417e+02 3 -2.50079205e+02 2.64402832e+01 -1.06946506e+01 | -2.50079205e+02 2.64402832e+01 -1.06946506e+01 4 7.67129126e+02 -4.45079991e+02 6.09317615e+02 | 7.67129126e+02 -4.45079991e+02 6.09317615e+02 5 -8.36051896e+01 -1.11268737e+03 6.74838334e+02 | -8.36051896e+01 -1.11268737e+03 6.74838334e+02 6 -1.18805470e+03 -1.06887610e+03 1.50290866e+03 | -1.18805470e+03 -1.06887610e+03 1.50290866e+03 7 -1.52199630e+02 -1.97936961e+02 7.87201382e+01 | -1.52199630e+02 -1.97936961e+02 7.87201382e+01 8 1.89735878e+02 1.37030195e+02 1.88977246e+02 | 1.89735878e+02 1.37030195e+02 1.88977246e+02 9 -1.53634660e+02 -1.31482702e+02 -2.46159711e+02 | -1.53634660e+02 -1.31482702e+02 -2.46159711e+02 10 2.06052260e+02 3.00601497e+02 1.61430739e+02 | 2.06052260e+02 3.00601497e+02 1.61430739e+02 11 -2.03696957e+02 -1.50459983e+02 -2.56518057e+02 | -2.03696957e+02 -1.50459983e+02 -2.56518057e+02 12 6.71378147e+02 4.53215704e+02 -3.32819104e+02 | 6.71378147e+02 4.53215704e+02 -3.32819104e+02 13 -2.86045319e+01 -1.53368015e+02 -2.34643031e+02 | -2.86045319e+01 -1.53368015e+02 -2.34643031e+02 14 -5.84910189e+02 4.17264022e+02 -7.46631995e+02 | -5.84910189e+02 4.17264022e+02 -7.46631995e+02 15 -4.57257702e+01 -3.79795026e+01 -4.48336347e+01 | -4.57257702e+01 -3.79795026e+01 -4.48336347e+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 = 2.10362751e+00 9.01856807e-02 2.33157076e+00 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)) = -68.942510119 V(r_1+c,...,r_N+c) = -68.942510119 V(r_1,...,r_N) = -68.942510119 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 -2.99588075e+00 -3.03588138e+00 -2.36468021e+00 | -2.99588075e+00 -3.03588138e+00 -2.36468021e+00 1 -9.40527412e-01 1.64785204e+01 -1.08871626e+01 | -9.40527412e-01 1.64785204e+01 -1.08871626e+01 2 1.06615166e+00 -4.57405769e+00 -3.66964933e+00 | 1.06615166e+00 -4.57405769e+00 -3.66964933e+00 3 5.89968214e-01 -3.77288127e+00 2.36011883e-01 | 5.89968214e-01 -3.77288127e+00 2.36011883e-01 4 9.32673309e-01 -4.94497559e+00 1.04736607e+00 | 9.32673309e-01 -4.94497559e+00 1.04736607e+00 5 -1.18003389e+00 7.81633637e+00 -2.18530126e+00 | -1.18003389e+00 7.81633637e+00 -2.18530126e+00 6 -5.77572088e+00 -8.23816777e+00 5.57941184e+00 | -5.77572088e+00 -8.23816777e+00 5.57941184e+00 7 5.08683329e+00 3.71515738e+00 -2.26125887e+00 | 5.08683329e+00 3.71515738e+00 -2.26125887e+00 8 -2.53204815e+00 -3.31891058e+00 3.23079228e+00 | -2.53204815e+00 -3.31891058e+00 3.23079228e+00 9 -3.96560423e+00 -3.22048854e+00 5.01240230e+00 | -3.96560423e+00 -3.22048854e+00 5.01240230e+00 10 8.46490841e+00 1.44190782e-02 5.66923879e-02 | 8.46490841e+00 1.44190782e-02 5.66923879e-02 11 2.08033263e+00 -4.70660459e+00 -7.69152543e-02 | 2.08033263e+00 -4.70660459e+00 -7.69152543e-02 12 -3.39414167e+00 -1.63057692e+00 -2.90126198e+00 | -3.39414167e+00 -1.63057692e+00 -2.90126198e+00 13 4.96305637e+00 -3.83947447e+00 -3.29849948e+00 | 4.96305637e+00 -3.83947447e+00 -3.29849948e+00 14 5.82227880e+00 2.08363276e+01 2.14098364e+01 | 5.82227880e+00 2.08363276e+01 2.14098364e+01 15 -8.22224572e+00 -7.57874202e+00 -8.92778420e+00 | -8.22224572e+00 -7.57874202e+00 -8.92778420e+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 = -2.45638700e-01 2.91707046e+00 1.14016051e+00 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)) = 196.754784914 V(r_1+c,...,r_N+c) = 196.754784914 V(r_1,...,r_N) = 196.754784914 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 2.78790045e+01 1.33729462e+01 1.84918165e+01 | 2.78790045e+01 1.33729462e+01 1.84918165e+01 1 1.96035466e+02 2.30262564e+02 2.93836296e+02 | 1.96035466e+02 2.30262564e+02 2.93836296e+02 2 -3.56217561e+01 4.26911846e+01 4.84001860e+01 | -3.56217561e+01 4.26911846e+01 4.84001860e+01 3 -8.71211754e+01 7.02196655e+01 -3.17832435e+01 | -8.71211754e+01 7.02196655e+01 -3.17832435e+01 4 1.88624866e+02 1.48509236e+02 2.26029371e+02 | 1.88624866e+02 1.48509236e+02 2.26029371e+02 5 -1.43615045e+02 -1.93012080e+02 -2.41128055e+02 | -1.43615045e+02 -1.93012080e+02 -2.41128055e+02 6 8.87807316e+01 1.54147051e+01 1.99567298e+02 | 8.87807316e+01 1.54147051e+01 1.99567298e+02 7 -8.10977088e+01 -8.89867898e+01 -1.05592814e+02 | -8.10977088e+01 -8.89867898e+01 -1.05592814e+02 8 1.00301892e+01 1.73785842e+01 6.83038803e+00 | 1.00301892e+01 1.73785842e+01 6.83038803e+00 9 -6.49985203e+00 2.63882985e+02 -3.68903951e+02 | -6.49985203e+00 2.63882985e+02 -3.68903951e+02 10 9.47203181e+01 1.67998596e+02 1.16688711e+02 | 9.47203181e+01 1.67998596e+02 1.16688711e+02 11 -1.03076512e+02 -1.07849716e+02 -1.49203044e+02 | -1.03076512e+02 -1.07849716e+02 -1.49203044e+02 12 2.44969373e+02 -1.71166400e+02 1.16164490e+02 | 2.44969373e+02 -1.71166400e+02 1.16164490e+02 13 7.41643286e+01 -5.90925491e+00 -1.95810428e+00 | 7.41643286e+01 -5.90925491e+00 -1.95810428e+00 14 -4.02359766e+02 -4.05273569e+02 -1.26766156e+02 | -4.02359766e+02 -4.05273569e+02 -1.26766156e+02 15 -6.58124620e+01 2.46734262e+00 -6.73189151e-01 | -6.58124620e+01 2.46734262e+00 -6.73189151e-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 = 2.38510512e-01 1.17557754e-01 3.13031904e+00 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)) = 3.54468988598 V(r_1+c,...,r_N+c) = 3.54468988598 V(r_1,...,r_N) = 3.54468988598 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 8.41172001e-01 1.29387551e+00 6.65866220e-01 | 8.41172001e-01 1.29387551e+00 6.65866220e-01 1 6.56633668e+00 -5.98922238e+00 5.65283953e+00 | 6.56633668e+00 -5.98922238e+00 5.65283953e+00 2 8.35061320e-01 2.61414335e+00 2.37613873e+00 | 8.35061320e-01 2.61414335e+00 2.37613873e+00 3 -3.12827498e+00 -8.07434198e-01 -1.23345060e+00 | -3.12827498e+00 -8.07434198e-01 -1.23345060e+00 4 1.92339768e-01 -8.54035885e-01 1.50219115e-01 | 1.92339768e-01 -8.54035885e-01 1.50219115e-01 5 -3.76948809e-01 -5.61400060e-01 2.54310553e-01 | -3.76948809e-01 -5.61400060e-01 2.54310553e-01 6 3.40277469e+00 1.68294564e+00 3.24410380e+00 | 3.40277469e+00 1.68294564e+00 3.24410380e+00 7 -3.06501412e+00 -2.38689750e+00 -2.62775998e+00 | -3.06501412e+00 -2.38689750e+00 -2.62775998e+00 8 8.49153052e-01 6.36525140e-01 -3.98640779e-01 | 8.49153052e-01 6.36525140e-01 -3.98640779e-01 9 7.54690202e-01 -4.17324759e-02 -1.35928356e+00 | 7.54690202e-01 -4.17324759e-02 -1.35928356e+00 10 -5.11608521e+00 7.19292704e+00 -4.59101131e+00 | -5.11608521e+00 7.19292704e+00 -4.59101131e+00 11 -1.00557149e+00 -3.91121325e-01 -8.03931412e-01 | -1.00557149e+00 -3.91121325e-01 -8.03931412e-01 12 6.67298499e-01 1.99298259e-01 -4.95419712e-01 | 6.67298499e-01 1.99298259e-01 -4.95419712e-01 13 6.59323547e-02 -5.83761216e-02 -1.99074769e-02 | 6.59323547e-02 -5.83761216e-02 -1.99074769e-02 14 -1.41949086e+00 -2.51561853e+00 -7.84735461e-01 | -1.41949086e+00 -2.51561853e+00 -7.84735461e-01 15 -6.33730964e-02 -1.38764662e-02 -2.93376653e-02 | -6.33730964e-02 -1.38764662e-02 -2.93376653e-02 ------------------------------------------------------------------------------------------------------------------------- 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 = -5.00506776e-01 -1.44833673e+00 -2.74252039e+00 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)) = 282.644721729 V(r_1+c,...,r_N+c) = 282.644721729 V(r_1,...,r_N) = 282.644721729 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 9.52404851e-01 1.60291956e+00 1.73779395e+00 | 9.52404851e-01 1.60291956e+00 1.73779395e+00 1 -2.52228209e+02 2.62071791e+02 3.53738935e+02 | -2.52228209e+02 2.62071791e+02 3.53738935e+02 2 4.28270594e+01 5.80435153e+01 4.26764751e+01 | 4.28270594e+01 5.80435153e+01 4.26764751e+01 3 -2.36508952e+02 1.42202850e+02 -2.29095026e+02 | -2.36508952e+02 1.42202850e+02 -2.29095026e+02 4 1.65541292e+01 -7.23465618e+00 2.25979557e+01 | 1.65541292e+01 -7.23465618e+00 2.25979557e+01 5 4.58253825e+00 -4.83463551e+01 7.32882917e+01 | 4.58253825e+00 -4.83463551e+01 7.32882917e+01 6 2.01011508e+02 -1.97380687e+02 2.08639089e+02 | 2.01011508e+02 -1.97380687e+02 2.08639089e+02 7 -1.56542253e+01 -1.77085981e+01 -9.93904600e+00 | -1.56542253e+01 -1.77085981e+01 -9.93904600e+00 8 1.52579225e+02 2.03291457e+02 1.28513736e+02 | 1.52579225e+02 2.03291457e+02 1.28513736e+02 9 -3.58140112e+02 1.61747686e+02 -4.47082072e+02 | -3.58140112e+02 1.61747686e+02 -4.47082072e+02 10 1.28792416e+01 2.39470017e+01 1.46235784e+00 | 1.28792416e+01 2.39470017e+01 1.46235784e+00 11 -3.65468923e+01 3.04355302e+01 -4.43235364e+01 | -3.65468923e+01 3.04355302e+01 -4.43235364e+01 12 5.26451431e+02 -5.29151369e+02 -1.87072147e+01 | 5.26451431e+02 -5.29151369e+02 -1.87072147e+01 13 2.12918141e+02 -2.93841200e+02 -2.71002104e+02 | 2.12918141e+02 -2.93841200e+02 -2.71002104e+02 14 -1.86013579e+02 2.98519252e+02 2.80198072e+02 | -1.86013579e+02 2.98519252e+02 2.80198072e+02 15 -8.56637076e+01 -8.81991380e+01 -9.27037068e+01 | -8.56637076e+01 -8.81991380e+01 -9.27037068e+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 = -1.57171810e-01 2.34436827e-01 3.12888811e+00 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)) = -91.5123019823 V(r_1+c,...,r_N+c) = -91.5123019823 V(r_1,...,r_N) = -91.5123019823 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 -6.08687076e+00 -4.20892590e+00 -5.68662043e+00 | -6.08687076e+00 -4.20892590e+00 -5.68662043e+00 1 -2.63496475e+00 1.08324759e+00 -2.76280581e+00 | -2.63496475e+00 1.08324759e+00 -2.76280581e+00 2 3.85715314e+00 -5.69454286e+00 -7.17747969e+00 | 3.85715314e+00 -5.69454286e+00 -7.17747969e+00 3 1.19631914e+01 -1.96694526e+00 -3.13117926e+00 | 1.19631914e+01 -1.96694526e+00 -3.13117926e+00 4 -5.91492152e+00 1.14695334e+00 -5.08745626e+00 | -5.91492152e+00 1.14695334e+00 -5.08745626e+00 5 -4.73468602e+00 1.01632381e+01 -9.93083095e-01 | -4.73468602e+00 1.01632381e+01 -9.93083095e-01 6 2.43941969e+00 -1.19139309e+00 -1.20764402e+01 | 2.43941969e+00 -1.19139309e+00 -1.20764402e+01 7 8.40257039e+00 7.84251382e+00 -6.63325626e-01 | 8.40257039e+00 7.84251382e+00 -6.63325626e-01 8 -8.09206191e+00 -8.28841517e+00 3.25572320e+00 | -8.09206191e+00 -8.28841517e+00 3.25572320e+00 9 -7.79972471e-01 -3.12476794e+00 1.23993269e+01 | -7.79972471e-01 -3.12476794e+00 1.23993269e+01 10 2.21017067e+00 -1.15469183e+01 4.07830963e+00 | 2.21017067e+00 -1.15469183e+01 4.07830963e+00 11 4.75613647e+00 -2.75888757e+00 5.69539467e+00 | 4.75613647e+00 -2.75888757e+00 5.69539467e+00 12 -1.06111040e+01 4.45556748e+00 6.99384958e-01 | -1.06111040e+01 4.45556748e+00 6.99384958e-01 13 -4.48347433e+00 8.26853329e+00 5.67073921e+00 | -4.48347433e+00 8.26853329e+00 5.67073921e+00 14 3.19481398e+00 1.59281674e+00 1.12298412e+00 | 3.19481398e+00 1.59281674e+00 1.12298412e+00 15 6.51459998e+00 4.22792575e+00 4.65652766e+00 | 6.51459998e+00 4.22792575e+00 4.65652766e+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 = -1.21341290e+00 2.64986324e+00 1.17279936e+00 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)) = 211.07307544 V(r_1+c,...,r_N+c) = 211.07307544 V(r_1,...,r_N) = 211.07307544 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 4.25614633e+02 3.82362559e+02 5.60123666e+02 | 4.25614633e+02 3.82362559e+02 5.60123666e+02 1 -4.78991843e+02 -3.53688959e+02 -5.70219413e+02 | -4.78991843e+02 -3.53688959e+02 -5.70219413e+02 2 1.37943650e+02 1.56321690e+02 1.49114329e+02 | 1.37943650e+02 1.56321690e+02 1.49114329e+02 3 -1.48010431e+02 -1.61106438e+02 -1.44399736e+02 | -1.48010431e+02 -1.61106438e+02 -1.44399736e+02 4 3.05401506e+01 -4.88432556e+01 2.96038840e+01 | 3.05401506e+01 -4.88432556e+01 2.96038840e+01 5 1.78104630e+01 -6.07077850e+01 7.91829027e+01 | 1.78104630e+01 -6.07077850e+01 7.91829027e+01 6 4.94081562e+00 -5.07877254e-01 -7.55652139e+00 | 4.94081562e+00 -5.07877254e-01 -7.55652139e+00 7 -1.46493078e+02 -1.18235944e+02 1.79638566e+02 | -1.46493078e+02 -1.18235944e+02 1.79638566e+02 8 2.64954629e+01 3.17935181e+01 -1.48778582e+00 | 2.64954629e+01 3.17935181e+01 -1.48778582e+00 9 -4.22396707e+01 -2.67876678e+00 -4.33485808e+01 | -4.22396707e+01 -2.67876678e+00 -4.33485808e+01 10 4.64103599e+01 4.19096204e+01 3.82289875e+01 | 4.64103599e+01 4.19096204e+01 3.82289875e+01 11 -4.11076062e+01 -3.44361595e+01 -4.24312677e+01 | -4.11076062e+01 -3.44361595e+01 -4.24312677e+01 12 4.92361919e+01 3.57949119e+00 5.48237427e+00 | 4.92361919e+01 3.57949119e+00 5.48237427e+00 13 1.67138333e+01 -1.56781280e+01 -5.51332479e+01 | 1.67138333e+01 -1.56781280e+01 -5.51332479e+01 14 6.44454886e+02 6.95707126e+02 4.38187543e+02 | 6.44454886e+02 6.95707126e+02 4.38187543e+02 15 -5.43317817e+02 -5.15790693e+02 -6.14985699e+02 | -5.43317817e+02 -5.15790693e+02 -6.14985699e+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 = -1.12680246e+00 -2.81333389e+00 8.27691399e-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)) = 745.742039683 V(r_1+c,...,r_N+c) = 745.742039683 V(r_1,...,r_N) = 745.742039683 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 6.76391223e+01 6.19837542e+01 1.39494777e+02 | 6.76391223e+01 6.19837542e+01 1.39494777e+02 1 -3.19049123e+02 -4.83571986e+02 2.17759639e+02 | -3.19049123e+02 -4.83571986e+02 2.17759639e+02 2 -1.57723860e+02 2.43766875e+02 2.56841558e+02 | -1.57723860e+02 2.43766875e+02 2.56841558e+02 3 -5.62434344e+02 4.77949279e+02 5.33471434e+02 | -5.62434344e+02 4.77949279e+02 5.33471434e+02 4 4.90277411e+01 -3.40036687e+01 9.27725984e+01 | 4.90277411e+01 -3.40036687e+01 9.27725984e+01 5 1.95846532e+02 -2.66538308e+02 -1.83946779e+02 | 1.95846532e+02 -2.66538308e+02 -1.83946779e+02 6 -9.31758738e+01 1.83877174e+02 3.65492888e+02 | -9.31758738e+01 1.83877174e+02 3.65492888e+02 7 -1.45308192e+02 -1.44315626e+02 1.53500082e+01 | -1.45308192e+02 -1.44315626e+02 1.53500082e+01 8 4.71143150e+02 4.26059609e+02 -4.24406445e+02 | 4.71143150e+02 4.26059609e+02 -4.24406445e+02 9 1.72654695e+01 3.66217905e+01 -1.27340532e+02 | 1.72654695e+01 3.66217905e+01 -1.27340532e+02 10 -2.86234301e+01 1.51348144e+02 -4.85363161e+01 | -2.86234301e+01 1.51348144e+02 -4.85363161e+01 11 -4.24994688e+02 3.91943671e+02 -4.56757428e+02 | -4.24994688e+02 3.91943671e+02 -4.56757428e+02 12 1.93046418e+02 -1.04099368e+02 -8.34598793e+01 | 1.93046418e+02 -1.04099368e+02 -8.34598793e+01 13 2.77979968e+01 -8.54540660e+01 -7.92675972e+01 | 2.77979968e+01 -8.54540660e+01 -7.92675972e+01 14 8.51320974e+02 -6.64138004e+02 -6.56615798e+01 | 8.51320974e+02 -6.64138004e+02 -6.56615798e+01 15 -1.41777894e+02 -1.91429271e+02 -1.51806347e+02 | -1.41777894e+02 -1.91429271e+02 -1.51806347e+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 = -1.85332740e+00 -2.37805146e+00 -8.82979735e-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)) = -90.0666850497 V(r_1+c,...,r_N+c) = -90.0666850497 V(r_1,...,r_N) = -90.0666850497 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 -5.77925033e+00 -5.51118001e+00 -6.24454117e+00 | -5.77925033e+00 -5.51118001e+00 -6.24454117e+00 1 2.84315090e+01 -2.79102304e+01 7.37683913e+00 | 2.84315090e+01 -2.79102304e+01 7.37683913e+00 2 -6.46707955e+00 2.79054143e-02 1.76090307e+00 | -6.46707955e+00 2.79054143e-02 1.76090307e+00 3 -1.63405353e+01 2.07505936e+01 2.53702381e+01 | -1.63405353e+01 2.07505936e+01 2.53702381e+01 4 -6.17519352e+00 3.70630214e+00 -6.04761924e+00 | -6.17519352e+00 3.70630214e+00 -6.04761924e+00 5 -1.54387674e+01 -1.92853727e-01 8.30076543e+00 | -1.54387674e+01 -1.92853727e-01 8.30076543e+00 6 5.14843774e+00 9.17042976e+00 -6.91410487e+00 | 5.14843774e+00 9.17042976e+00 -6.91410487e+00 7 -1.45311179e+01 -2.76021825e+01 2.11218719e+01 | -1.45311179e+01 -2.76021825e+01 2.11218719e+01 8 -7.67234616e+00 -6.60346245e+00 3.93882211e+00 | -7.67234616e+00 -6.60346245e+00 3.93882211e+00 9 3.04280019e-01 -7.91864332e+00 7.14295704e+00 | 3.04280019e-01 -7.91864332e+00 7.14295704e+00 10 -1.41910098e+01 1.83613978e+01 -1.93134215e+00 | -1.41910098e+01 1.83613978e+01 -1.93134215e+00 11 -4.38124087e-01 -8.64795368e+00 -1.64259097e+00 | -4.38124087e-01 -8.64795368e+00 -1.64259097e+00 12 1.40320865e+02 1.83221210e+02 1.42799489e+02 | 1.40320865e+02 1.83221210e+02 1.42799489e+02 13 -1.45211895e+02 -1.61888162e+02 -1.46006044e+02 | -1.45211895e+02 -1.61888162e+02 -1.46006044e+02 14 5.70703773e+01 1.61727658e+01 -4.35610589e+01 | 5.70703773e+01 1.61727658e+01 -4.35610589e+01 15 9.69849375e-01 -5.13593664e+00 -5.46458378e+00 | 9.69849375e-01 -5.13593664e+00 -5.46458378e+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 = 1.41767804e+00 -2.65593461e+00 8.97666270e-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)) = 383.36613896 V(r_1+c,...,r_N+c) = 383.36613896 V(r_1,...,r_N) = 383.36613896 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 3.07709987e+02 3.16234454e+02 3.57870387e+02 | 3.07709987e+02 3.16234454e+02 3.57870387e+02 1 -4.29708553e+02 -1.47539051e+02 -3.43115808e+02 | -4.29708553e+02 -1.47539051e+02 -3.43115808e+02 2 5.12972995e+01 6.01123899e+01 8.03164033e+01 | 5.12972995e+01 6.01123899e+01 8.03164033e+01 3 -1.01969529e+02 -2.50342034e+01 -7.18561403e+01 | -1.01969529e+02 -2.50342034e+01 -7.18561403e+01 4 2.90920183e+02 8.06614017e+01 2.44293985e+02 | 2.90920183e+02 8.06614017e+01 2.44293985e+02 5 9.38566370e+02 -1.33521823e+03 -1.02707832e+03 | 9.38566370e+02 -1.33521823e+03 -1.02707832e+03 6 -8.68258544e+02 1.22570470e+03 1.17515124e+03 | -8.68258544e+02 1.22570470e+03 1.17515124e+03 7 -2.46831862e+02 -1.87360299e+02 -1.50061656e+02 | -2.46831862e+02 -1.87360299e+02 -1.50061656e+02 8 2.79897529e+01 4.22305914e+00 4.70414786e+00 | 2.79897529e+01 4.22305914e+00 4.70414786e+00 9 1.76992240e+02 2.90347590e+00 -2.73463480e+02 | 1.76992240e+02 2.90347590e+00 -2.73463480e+02 10 -1.10089601e+02 2.06537649e+02 1.15987850e+02 | -1.10089601e+02 2.06537649e+02 1.15987850e+02 11 -7.23618813e+01 4.87282285e+01 -4.70942624e+01 | -7.23618813e+01 4.87282285e+01 -4.70942624e+01 12 1.51992583e+02 -1.33164132e+02 -4.50991685e+01 | 1.51992583e+02 -1.33164132e+02 -4.50991685e+01 13 2.82482190e+02 -3.30450502e+02 -2.58285228e+02 | 2.82482190e+02 -3.30450502e+02 -2.58285228e+02 14 -2.32488618e+02 3.33657051e+02 3.82989351e+02 | -2.32488618e+02 3.33657051e+02 3.82989351e+02 15 -1.66242018e+02 -1.19995994e+02 -1.45259301e+02 | -1.66242018e+02 -1.19995994e+02 -1.45259301e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.52523023e+00 -1.29402692e+00 1.34844763e+00 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)) = -80.3947745183 V(r_1+c,...,r_N+c) = -80.3947745183 V(r_1,...,r_N) = -80.3947745183 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 -3.16339822e+00 -3.44523917e+00 -5.29852114e+00 | -3.16339822e+00 -3.44523917e+00 -5.29852114e+00 1 -1.67632703e+00 -1.42151906e+00 -3.58594297e+00 | -1.67632703e+00 -1.42151906e+00 -3.58594297e+00 2 1.28317021e+00 -4.24560282e+00 -4.74755842e+00 | 1.28317021e+00 -4.24560282e+00 -4.74755842e+00 3 7.24381669e+00 -2.40909066e+00 -1.16912949e-01 | 7.24381669e+00 -2.40909066e+00 -1.16912949e-01 4 -4.66093568e+00 1.60123798e+00 -6.11224196e+00 | -4.66093568e+00 1.60123798e+00 -6.11224196e+00 5 -1.81010432e+00 9.18350718e+00 -2.79708807e+00 | -1.81010432e+00 9.18350718e+00 -2.79708807e+00 6 4.09129715e-01 1.63672601e+00 -8.76029550e+00 | 4.09129715e-01 1.63672601e+00 -8.76029550e+00 7 4.70836131e+00 6.43481638e+00 -1.09742532e+00 | 4.70836131e+00 6.43481638e+00 -1.09742532e+00 8 -5.76555048e+00 -6.05610213e+00 3.11637712e+00 | -5.76555048e+00 -6.05610213e+00 3.11637712e+00 9 -6.64612050e+00 2.88422981e+00 3.87937662e+00 | -6.64612050e+00 2.88422981e+00 3.87937662e+00 10 2.91308050e+00 -8.94779904e+00 1.97952984e+00 | 2.91308050e+00 -8.94779904e+00 1.97952984e+00 11 5.11604478e+00 -4.01398204e+00 6.06266723e+00 | 5.11604478e+00 -4.01398204e+00 6.06266723e+00 12 -4.97724272e+00 -3.83760524e+00 8.21119033e+00 | -4.97724272e+00 -3.83760524e+00 8.21119033e+00 13 -1.25571682e+00 6.56249956e+00 5.83437050e+00 | -1.25571682e+00 6.56249956e+00 5.83437050e+00 14 4.25205699e+00 9.27638008e-01 -3.85613957e-01 | 4.25205699e+00 9.27638008e-01 -3.85613957e-01 15 4.02973558e+00 5.14628522e+00 3.81808866e+00 | 4.02973558e+00 5.14628522e+00 3.81808866e+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 = -2.39507597e+00 -5.53644354e-01 -1.95619361e+00 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)) = 8718.11416074 V(r_1+c,...,r_N+c) = 8718.11416074 V(r_1,...,r_N) = 8718.11416074 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 1.44497067e+03 1.43296629e+03 1.70323521e+03 | 1.44497067e+03 1.43296629e+03 1.70323521e+03 1 -1.89962427e+03 -5.40995289e+03 3.17284429e+03 | -1.89962427e+03 -5.40995289e+03 3.17284429e+03 2 2.65658007e+03 2.95924720e+03 3.22239007e+03 | 2.65658007e+03 2.95924720e+03 3.22239007e+03 3 -3.78724720e+03 -2.92938991e+03 -2.34845697e+03 | -3.78724720e+03 -2.92938991e+03 -2.34845697e+03 4 1.71805927e+03 8.62881677e+02 1.69954032e+03 | 1.71805927e+03 8.62881677e+02 1.69954032e+03 5 -7.84582484e+03 -7.56275071e+03 7.16728197e+03 | -7.84582484e+03 -7.56275071e+03 7.16728197e+03 6 -5.91603217e+01 -4.03674614e+01 5.34023290e+02 | -5.91603217e+01 -4.03674614e+01 5.34023290e+02 7 -7.76282462e+02 -7.40815037e+02 8.66371233e+02 | -7.76282462e+02 -7.40815037e+02 8.66371233e+02 8 3.22854069e+03 2.92817219e+03 -3.24962135e+03 | 3.22854069e+03 2.92817219e+03 -3.24962135e+03 9 8.83554600e+01 7.85166538e+02 -7.33906630e+02 | 8.83554600e+01 7.85166538e+02 -7.33906630e+02 10 -1.52928157e+03 2.24047357e+03 -1.92605585e+03 | -1.52928157e+03 2.24047357e+03 -1.92605585e+03 11 -1.32052993e+03 8.62285986e+02 -1.08015807e+03 | -1.32052993e+03 8.62285986e+02 -1.08015807e+03 12 9.08098196e+03 7.56461637e+03 -6.51624702e+03 | 9.08098196e+03 7.56461637e+03 -6.51624702e+03 13 8.57869624e+02 -4.02606977e+03 -4.34276562e+03 | 8.57869624e+02 -4.02606977e+03 -4.34276562e+03 14 -5.22587324e+02 2.19239312e+03 3.00493760e+03 | -5.22587324e+02 2.19239312e+03 3.00493760e+03 15 -1.33481982e+03 -1.11885715e+03 -1.17341247e+03 | -1.33481982e+03 -1.11885715e+03 -1.17341247e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = 2.94510047e+00 -8.99604043e-01 -6.21852236e-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)) = 25.6043032999 V(r_1+c,...,r_N+c) = 25.6043032999 V(r_1,...,r_N) = 25.6043032999 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 7.44257455e+01 5.56198933e+01 6.05735770e+01 | 7.44257455e+01 5.56198933e+01 6.05735770e+01 1 -8.34174423e+01 -3.59035530e+01 -4.04555702e+01 | -8.34174423e+01 -3.59035530e+01 -4.04555702e+01 2 -2.74736709e+01 2.71476807e+00 2.42735639e+00 | -2.74736709e+01 2.71476807e+00 2.42735639e+00 3 -1.79279511e+01 3.92992374e+01 6.11489513e+00 | -1.79279511e+01 3.92992374e+01 6.11489513e+00 4 9.70503026e+01 1.12704539e+02 1.07786020e+02 | 9.70503026e+01 1.12704539e+02 1.07786020e+02 5 -4.62596746e+01 -1.56186416e+02 -1.28854341e+02 | -4.62596746e+01 -1.56186416e+02 -1.28854341e+02 6 -1.51959115e+01 4.91493340e+01 6.21890346e+01 | -1.51959115e+01 4.91493340e+01 6.21890346e+01 7 -3.02175906e+01 -4.94641297e+01 -1.71410511e+01 | -3.02175906e+01 -4.94641297e+01 -1.71410511e+01 8 8.45659860e+01 6.17118137e+01 6.92032113e+01 | 8.45659860e+01 6.17118137e+01 6.92032113e+01 9 -1.12542588e+01 -6.83312406e+01 -1.34660596e+02 | -1.12542588e+01 -6.83312406e+01 -1.34660596e+02 10 -5.02882237e+01 5.95786763e+01 7.34839605e+01 | -5.02882237e+01 5.95786763e+01 7.34839605e+01 11 -5.81892094e+01 2.30213764e+01 -5.99203692e+01 | -5.81892094e+01 2.30213764e+01 -5.99203692e+01 12 3.13961759e+01 -3.75211756e+01 -1.98362440e+01 | 3.13961759e+01 -3.75211756e+01 -1.98362440e+01 13 1.38814319e+01 -2.82659670e+01 -1.79193003e+01 | 1.38814319e+01 -2.82659670e+01 -1.79193003e+01 14 4.18326781e+01 -2.52096105e+01 4.44777262e+01 | 4.18326781e+01 -2.52096105e+01 4.44777262e+01 15 -2.92838712e+00 -2.91754565e+00 -7.46831018e+00 | -2.92838712e+00 -2.91754565e+00 -7.46831018e+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 = 3.08258760e+00 -3.75838753e-01 -4.75398055e-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)) = 883.400626508 V(r_1+c,...,r_N+c) = 883.400626508 V(r_1,...,r_N) = 883.400626508 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 1.05654204e+02 1.17845508e+02 1.55242461e+02 | 1.05654204e+02 1.17845508e+02 1.55242461e+02 1 -1.16646745e+02 -3.65237068e+02 2.20699516e+02 | -1.16646745e+02 -3.65237068e+02 2.20699516e+02 2 7.03997821e+01 2.40859863e+02 2.56090929e+02 | 7.03997821e+01 2.40859863e+02 2.56090929e+02 3 -2.78136035e+02 -1.02088337e+02 -1.51024576e+02 | -2.78136035e+02 -1.02088337e+02 -1.51024576e+02 4 4.16069822e+02 3.24059479e+02 4.86689378e+02 | 4.16069822e+02 3.24059479e+02 4.86689378e+02 5 -3.88586520e+02 -5.67696703e+02 -3.14765815e+02 | -3.88586520e+02 -5.67696703e+02 -3.14765815e+02 6 9.93974187e+01 7.41008821e+01 2.60360096e+02 | 9.93974187e+01 7.41008821e+01 2.60360096e+02 7 -2.24906737e+02 -2.67378322e+02 2.54250087e+01 | -2.24906737e+02 -2.67378322e+02 2.54250087e+01 8 2.80053637e+02 2.12848513e+02 -2.86255097e+02 | 2.80053637e+02 2.12848513e+02 -2.86255097e+02 9 2.51532776e+02 1.16142609e+02 -1.70329690e+02 | 2.51532776e+02 1.16142609e+02 -1.70329690e+02 10 -1.58832141e+02 2.12705446e+02 -1.76758554e+02 | -1.58832141e+02 2.12705446e+02 -1.76758554e+02 11 -3.19483037e+02 1.41038442e+02 -1.70258970e+02 | -3.19483037e+02 1.41038442e+02 -1.70258970e+02 12 2.88714815e+02 1.68798608e+02 4.86246286e-01 | 2.88714815e+02 1.68798608e+02 4.86246286e-01 13 -7.68833046e+01 -1.89136251e+02 -1.79927799e+02 | -7.68833046e+01 -1.89136251e+02 -1.79927799e+02 14 2.63455032e+02 1.04029957e+02 2.45901932e+02 | 2.63455032e+02 1.04029957e+02 2.45901932e+02 15 -2.11802968e+02 -2.20892628e+02 -2.01575066e+02 | -2.11802968e+02 -2.20892628e+02 -2.01575066e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.99559812e+00 -9.00502628e-01 -2.91704124e-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)) = 1942.45654781 V(r_1+c,...,r_N+c) = 1942.45654781 V(r_1,...,r_N) = 1942.45654781 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 2.16892738e+02 3.95708862e+02 8.26653846e+02 | 2.16892738e+02 3.95708862e+02 8.26653846e+02 1 -1.58306400e+03 9.38957841e+02 -5.17858507e+02 | -1.58306400e+03 9.38957841e+02 -5.17858507e+02 2 4.49111801e+01 1.50891426e+02 2.95095252e+02 | 4.49111801e+01 1.50891426e+02 2.95095252e+02 3 -7.76929524e+02 3.42594501e+02 -4.90254639e+02 | -7.76929524e+02 3.42594501e+02 -4.90254639e+02 4 1.13499963e+03 -1.01553673e+03 1.63982555e+03 | 1.13499963e+03 -1.01553673e+03 1.63982555e+03 5 8.99570640e+02 -1.04761804e+03 6.02909962e+02 | 8.99570640e+02 -1.04761804e+03 6.02909962e+02 6 3.11877196e+02 -4.14835352e+02 7.84823683e+02 | 3.11877196e+02 -4.14835352e+02 7.84823683e+02 7 -9.03936572e+02 -5.61896626e+02 3.03272848e+02 | -9.03936572e+02 -5.61896626e+02 3.03272848e+02 8 6.18495147e+02 5.53678788e+02 -8.21172867e+02 | 6.18495147e+02 5.53678788e+02 -8.21172867e+02 9 -4.25823610e+01 -7.14690887e+01 -2.91584410e+02 | -4.25823610e+01 -7.14690887e+01 -2.91584410e+02 10 -3.32551741e+02 4.66282102e+02 -3.59014249e+02 | -3.32551741e+02 4.66282102e+02 -3.59014249e+02 11 -3.14309878e+02 3.04697325e+02 -2.93284588e+02 | -3.14309878e+02 3.04697325e+02 -2.93284588e+02 12 1.14607427e+03 -2.29849870e+02 -3.87341461e+02 | 1.14607427e+03 -2.29849870e+02 -3.87341461e+02 13 -1.71910030e+02 -3.97765534e+02 -4.82344582e+02 | -1.71910030e+02 -3.97765534e+02 -4.82344582e+02 14 -1.09855023e+02 7.45731589e+02 -6.12180499e+02 | -1.09855023e+02 7.45731589e+02 -6.12180499e+02 15 -1.37681674e+02 -1.59571199e+02 -1.97545343e+02 | -1.37681674e+02 -1.59571199e+02 -1.97545343e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = -4.32809177e-01 -5.27044564e-01 -3.06667648e+00 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)) = 7029.28937268 V(r_1+c,...,r_N+c) = 7029.28937268 V(r_1,...,r_N) = 7029.28937268 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 8.29863095e+02 7.43815574e+02 6.36528201e+02 | 8.29863095e+02 7.43815574e+02 6.36528201e+02 1 3.92375519e+02 -4.77190696e+02 -1.56357632e+03 | 3.92375519e+02 -4.77190696e+02 -1.56357632e+03 2 -1.34219812e+03 1.99894436e+03 1.41201167e+03 | -1.34219812e+03 1.99894436e+03 1.41201167e+03 3 -1.27971450e+03 7.59678988e+02 -6.94238680e+02 | -1.27971450e+03 7.59678988e+02 -6.94238680e+02 4 1.03647918e+03 -4.22221186e+02 1.17741976e+03 | 1.03647918e+03 -4.22221186e+02 1.17741976e+03 5 4.69867790e+02 -5.20642940e+03 3.59669356e+03 | 4.69867790e+02 -5.20642940e+03 3.59669356e+03 6 3.20454040e+02 -1.14256453e+03 1.48681630e+03 | 3.20454040e+02 -1.14256453e+03 1.48681630e+03 7 -1.44393003e+03 -1.70088258e+03 1.87045601e+03 | -1.44393003e+03 -1.70088258e+03 1.87045601e+03 8 2.75573414e+03 3.14617765e+03 1.96037990e+03 | 2.75573414e+03 3.14617765e+03 1.96037990e+03 9 -2.59038510e+03 -1.24518884e+03 -4.16158410e+03 | -2.59038510e+03 -1.24518884e+03 -4.16158410e+03 10 8.46744735e+02 2.34236718e+03 1.74803268e+03 | 8.46744735e+02 2.34236718e+03 1.74803268e+03 11 -1.58257391e+03 -1.68858961e+03 -1.84107798e+03 | -1.58257391e+03 -1.68858961e+03 -1.84107798e+03 12 4.02947720e+03 7.54347686e+02 -1.10530228e+03 | 4.02947720e+03 7.54347686e+02 -1.10530228e+03 13 2.22483265e+02 -5.29223802e+02 -7.05808237e+02 | 2.22483265e+02 -5.29223802e+02 -7.05808237e+02 14 -1.03241681e+03 3.97373341e+03 -1.49845304e+03 | -1.03241681e+03 3.97373341e+03 -1.49845304e+03 15 -1.63226048e+03 -1.30677419e+03 -2.31829743e+03 | -1.63226048e+03 -1.30677419e+03 -2.31829743e+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 = 1.49364895e+00 -2.47203828e+00 1.23597896e+00 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)) = 237.564098372 V(r_1+c,...,r_N+c) = 237.564098372 V(r_1,...,r_N) = 237.564098372 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 1.28721378e+02 1.45379048e+02 9.94424852e+01 | 1.28721378e+02 1.45379048e+02 9.94424852e+01 1 1.96157219e+02 -3.99029882e+02 -3.21361821e+02 | 1.96157219e+02 -3.99029882e+02 -3.21361821e+02 2 -3.23509328e+02 2.45377203e+02 2.48472951e+02 | -3.23509328e+02 2.45377203e+02 2.48472951e+02 3 -1.13402316e+02 8.24546977e+01 -3.16011363e+01 | -1.13402316e+02 8.24546977e+01 -3.16011363e+01 4 1.52137854e+01 8.23378663e+00 1.35626493e+01 | 1.52137854e+01 8.23378663e+00 1.35626493e+01 5 8.15388835e+01 -1.38344923e+02 -6.21035063e+01 | 8.15388835e+01 -1.38344923e+02 -6.21035063e+01 6 2.23676893e+02 2.39332875e+02 3.68492187e+02 | 2.23676893e+02 2.39332875e+02 3.68492187e+02 7 -2.53540751e+02 -2.50407927e+02 -2.19181464e+02 | -2.53540751e+02 -2.50407927e+02 -2.19181464e+02 8 9.54952415e+01 8.45464091e+01 4.77234934e+01 | 9.54952415e+01 8.45464091e+01 4.77234934e+01 9 2.68119913e+02 2.12150565e+02 -5.08156761e+02 | 2.68119913e+02 2.12150565e+02 -5.08156761e+02 10 8.05750552e+01 2.58752504e+02 1.83719659e+02 | 8.05750552e+01 2.58752504e+02 1.83719659e+02 11 -1.80241035e+02 -9.80208336e+01 -1.77906235e+02 | -1.80241035e+02 -9.80208336e+01 -1.77906235e+02 12 6.54739486e+01 8.16758900e+00 2.40809936e+01 | 6.54739486e+01 8.16758900e+00 2.40809936e+01 13 6.79078707e+01 -8.64214515e+01 -9.51689806e+01 | 6.79078707e+01 -8.64214515e+01 -9.51689806e+01 14 -2.92574007e+02 -3.00678572e+02 4.28442774e+02 | -2.92574007e+02 -3.00678572e+02 4.28442774e+02 15 -5.96127515e+01 -1.14910895e+01 1.54270994e+00 | -5.96127515e+01 -1.14910895e+01 1.54270994e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.61047743e+00 -1.73384951e+00 2.20857057e-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)) = 448.389939067 V(r_1+c,...,r_N+c) = 448.389939067 V(r_1,...,r_N) = 448.389939067 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 3.26719944e+01 1.13450697e+02 6.02695712e+01 | 3.26719944e+01 1.13450697e+02 6.02695712e+01 1 -7.65376573e+01 -3.70433424e+01 -5.91568983e+01 | -7.65376573e+01 -3.70433424e+01 -5.91568983e+01 2 2.96029311e+02 2.86232078e+02 2.68513378e+02 | 2.96029311e+02 2.86232078e+02 2.68513378e+02 3 -2.94110855e+02 -2.96138120e+02 -2.76522557e+02 | -2.94110855e+02 -2.96138120e+02 -2.76522557e+02 4 5.32484010e+01 -2.69102536e+00 8.45152390e+01 | 5.32484010e+01 -2.69102536e+00 8.45152390e+01 5 -9.19591155e+02 -7.91069109e+02 9.29797166e+02 | -9.19591155e+02 -7.91069109e+02 9.29797166e+02 6 1.32872860e+02 1.05215701e+02 1.06988828e+02 | 1.32872860e+02 1.05215701e+02 1.06988828e+02 7 -1.25015695e+02 -9.53997732e+01 -1.16847506e+02 | -1.25015695e+02 -9.53997732e+01 -1.16847506e+02 8 3.30072644e+00 9.53371362e+00 -1.16108892e+01 | 3.30072644e+00 9.53371362e+00 -1.16108892e+01 9 2.66782163e+02 -9.49686892e+01 -3.26552554e+02 | 2.66782163e+02 -9.49686892e+01 -3.26552554e+02 10 -1.19852866e+02 2.23307962e+02 2.14850054e+02 | -1.19852866e+02 2.23307962e+02 2.14850054e+02 11 -7.14251196e+02 5.03293588e+02 -5.51243792e+02 | -7.14251196e+02 5.03293588e+02 -5.51243792e+02 12 8.80729863e+02 7.10180955e+02 -1.01671178e+03 | 8.80729863e+02 7.10180955e+02 -1.01671178e+03 13 8.46585029e+00 -6.37880388e+00 -4.68105799e+00 | 8.46585029e+00 -6.37880388e+00 -4.68105799e+00 14 5.76684912e+02 -6.23027726e+02 6.98566472e+02 | 5.76684912e+02 -6.23027726e+02 6.98566472e+02 15 -1.42665742e+00 -4.49810589e+00 -1.73677233e-01 | -1.42665742e+00 -4.49810589e+00 -1.73677233e-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 = 6.12421143e-01 -2.29645268e+00 2.05447069e+00 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)) = 50984.3259426 V(r_1+c,...,r_N+c) = 50984.3259426 V(r_1,...,r_N) = 50984.3259426 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 5.24213325e+03 1.37389421e+03 3.88111293e+03 | 5.24213325e+03 1.37389421e+03 3.88111293e+03 1 2.27351559e+04 -2.69606540e+03 -2.83808956e+04 | 2.27351559e+04 -2.69606540e+03 -2.83808956e+04 2 -1.06283758e+04 1.96236220e+04 1.29024382e+04 | -1.06283758e+04 1.96236220e+04 1.29024382e+04 3 -1.52291093e+04 -6.42907706e+03 1.04434478e+04 | -1.52291093e+04 -6.42907706e+03 1.04434478e+04 4 3.43609964e+03 -1.55725115e+03 2.60600028e+03 | 3.43609964e+03 -1.55725115e+03 2.60600028e+03 5 -1.32720027e+03 -5.86831476e+03 3.90302761e+03 | -1.32720027e+03 -5.86831476e+03 3.90302761e+03 6 -1.44336952e+04 -1.55082673e+04 2.39398405e+04 | -1.44336952e+04 -1.55082673e+04 2.39398405e+04 7 -1.14093704e+03 -1.75962448e+03 7.22599217e+02 | -1.14093704e+03 -1.75962448e+03 7.22599217e+02 8 1.48188292e+03 3.08323765e+03 -3.23932821e+03 | 1.48188292e+03 3.08323765e+03 -3.23932821e+03 9 -1.75451563e+04 2.23426750e+04 -3.03331037e+04 | -1.75451563e+04 2.23426750e+04 -3.03331037e+04 10 8.35742509e+03 1.63244521e+04 -6.90198691e+03 | 8.35742509e+03 1.63244521e+04 -6.90198691e+03 11 -6.03790701e+04 5.27748503e+04 -5.48327271e+04 | -6.03790701e+04 5.27748503e+04 -5.48327271e+04 12 2.70819813e+04 -1.52325878e+04 2.44993927e+04 | 2.70819813e+04 -1.52325878e+04 2.44993927e+04 13 2.32698247e+03 -9.70798420e+03 -8.56020855e+03 | 2.32698247e+03 -9.70798420e+03 -8.56020855e+03 14 5.23619294e+04 -5.37894517e+04 5.10797669e+04 | 5.23619294e+04 -5.37894517e+04 5.10797669e+04 15 -2.34004596e+03 -2.97410743e+03 -1.72937602e+03 | -2.34004596e+03 -2.97410743e+03 -1.72937602e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = 1.16562106e+00 9.05797118e-01 -2.77316850e+00 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)) = 430.462081892 V(r_1+c,...,r_N+c) = 430.462081892 V(r_1,...,r_N) = 430.462081892 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 1.88179990e+01 7.25056977e+01 1.98390009e+01 | 1.88179990e+01 7.25056977e+01 1.98390009e+01 1 1.36402701e+02 2.04662079e+02 -1.65245707e+02 | 1.36402701e+02 2.04662079e+02 -1.65245707e+02 2 1.92068112e+02 3.46634403e+02 2.38662305e+02 | 1.92068112e+02 3.46634403e+02 2.38662305e+02 3 -5.18670753e+02 7.79557750e-01 -4.83976893e+02 | -5.18670753e+02 7.79557750e-01 -4.83976893e+02 4 1.04643654e+02 -1.24674299e+02 8.52420039e+01 | 1.04643654e+02 -1.24674299e+02 8.52420039e+01 5 4.03962683e+01 -2.15581317e+02 1.71169249e+02 | 4.03962683e+01 -2.15581317e+02 1.71169249e+02 6 1.63679652e+02 -3.26069663e+02 5.11230713e+02 | 1.63679652e+02 -3.26069663e+02 5.11230713e+02 7 -1.01393024e+02 -1.05241514e+02 -5.38512624e+01 | -1.01393024e+02 -1.05241514e+02 -5.38512624e+01 8 7.38547565e+00 3.29829588e+00 1.45559384e-01 | 7.38547565e+00 3.29829588e+00 1.45559384e-01 9 1.99323579e+02 1.34793325e+02 -2.87488921e+02 | 1.99323579e+02 1.34793325e+02 -2.87488921e+02 10 7.82306347e+00 1.16461840e+02 5.54061216e+01 | 7.82306347e+00 1.16461840e+02 5.54061216e+01 11 -1.70541359e+02 5.92278391e+01 -1.07710258e+02 | -1.70541359e+02 5.92278391e+01 -1.07710258e+02 12 9.37429914e+01 4.07589879e+01 -4.35809115e+01 | 9.37429914e+01 4.07589879e+01 -4.35809115e+01 13 9.48955834e+01 -9.32357448e+01 -8.53187257e+01 | 9.48955834e+01 -9.32357448e+01 -8.53187257e+01 14 -1.83821821e+02 -5.65301053e+01 1.69336351e+02 | -1.83821821e+02 -5.65301053e+01 1.69336351e+02 15 -8.47521228e+01 -5.77893818e+01 -2.38586257e+01 | -8.47521228e+01 -5.77893818e+01 -2.38586257e+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 = 1.04333691e+00 -2.88022933e+00 6.96657368e-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)) = 37.4267360481 V(r_1+c,...,r_N+c) = 37.4267360481 V(r_1,...,r_N) = 37.4267360481 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 -9.40773944e-02 -9.12410161e-01 -6.77437770e-01 | -9.40773944e-02 -9.12410161e-01 -6.77437770e-01 1 4.30754449e+01 -7.98776735e+01 8.81364283e+01 | 4.30754449e+01 -7.98776735e+01 8.81364283e+01 2 1.51998544e+01 2.79657924e+01 1.78970176e+01 | 1.51998544e+01 2.79657924e+01 1.78970176e+01 3 -6.32158593e+01 7.65284874e+00 -4.90267919e+01 | -6.32158593e+01 7.65284874e+00 -4.90267919e+01 4 8.39847334e+00 8.13085710e+00 9.28051200e+00 | 8.39847334e+00 8.13085710e+00 9.28051200e+00 5 -1.54517260e+01 -1.82783647e+01 -1.99120684e-01 | -1.54517260e+01 -1.82783647e+01 -1.99120684e-01 6 4.18976626e+01 -3.29892763e+01 3.87489667e+01 | 4.18976626e+01 -3.29892763e+01 3.87489667e+01 7 -2.94281994e-02 -5.17249325e-01 -1.83966894e+00 | -2.94281994e-02 -5.17249325e-01 -1.83966894e+00 8 2.47657228e+01 2.60265506e+01 -1.41880123e+01 | 2.47657228e+01 2.60265506e+01 -1.41880123e+01 9 1.74942984e+01 2.28102541e+01 -3.73096263e+01 | 1.74942984e+01 2.28102541e+01 -3.73096263e+01 10 -7.79718637e+01 7.97283700e+01 -5.38512060e+01 | -7.79718637e+01 7.97283700e+01 -5.38512060e+01 11 -2.00070548e+01 1.48772395e+01 -1.34884542e+01 | -2.00070548e+01 1.48772395e+01 -1.34884542e+01 12 4.61116385e+01 1.21533396e+01 1.88517752e+01 | 4.61116385e+01 1.21533396e+01 1.88517752e+01 13 -1.48547444e+01 -3.04456091e+01 -3.09297028e+01 | -1.48547444e+01 -3.04456091e+01 -3.09297028e+01 14 1.01330774e+01 -1.83961162e+01 3.93650761e+01 | 1.01330774e+01 -1.83961162e+01 3.93650761e+01 15 -1.54514184e+01 -1.79285528e+01 -1.07697550e+01 | -1.54514184e+01 -1.79285528e+01 -1.07697550e+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 = 2.42074111e+00 -7.70221508e-01 1.84834405e+00 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)) = 1867.59139964 V(r_1+c,...,r_N+c) = 1867.59139964 V(r_1,...,r_N) = 1867.59139964 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 1.35616337e+02 1.40336160e+02 1.43991159e+02 | 1.35616337e+02 1.40336160e+02 1.43991159e+02 1 1.10484805e+03 -8.76605043e+02 8.43197159e+02 | 1.10484805e+03 -8.76605043e+02 8.43197159e+02 2 -3.31544265e+01 3.40881319e+02 3.02573367e+02 | -3.31544265e+01 3.40881319e+02 3.02573367e+02 3 -1.01313854e+03 -5.95680918e+02 2.49906824e+02 | -1.01313854e+03 -5.95680918e+02 2.49906824e+02 4 3.22814034e+01 -6.59715253e+01 9.53373012e+01 | 3.22814034e+01 -6.59715253e+01 9.53373012e+01 5 9.17742232e+02 -1.26792485e+03 1.30164140e+03 | 9.17742232e+02 -1.26792485e+03 1.30164140e+03 6 2.26859305e+02 -2.05852777e+02 4.64735963e+02 | 2.26859305e+02 -2.05852777e+02 4.64735963e+02 7 -2.89542402e+02 -2.98570223e+02 4.68185681e+00 | -2.89542402e+02 -2.98570223e+02 4.68185681e+00 8 4.10957851e+02 4.21245451e+02 1.28082288e+02 | 4.10957851e+02 4.21245451e+02 1.28082288e+02 9 -2.44570652e+02 -2.22912885e+02 -5.69545204e+02 | -2.44570652e+02 -2.22912885e+02 -5.69545204e+02 10 -6.00811736e+02 1.81176062e+03 -1.25001548e+03 | -6.00811736e+02 1.81176062e+03 -1.25001548e+03 11 -9.69519472e+01 2.33431022e+02 -1.24187927e+02 | -9.69519472e+01 2.33431022e+02 -1.24187927e+02 12 3.16305046e+02 -4.76146822e+01 -9.00994901e+01 | 3.16305046e+02 -4.76146822e+01 -9.00994901e+01 13 3.80029870e+02 -4.04142800e+02 -4.54225582e+02 | 3.80029870e+02 -4.04142800e+02 -4.54225582e+02 14 -9.17682373e+02 1.45337376e+03 -7.31676465e+02 | -9.17682373e+02 1.45337376e+03 -7.31676465e+02 15 -3.28788022e+02 -4.15752628e+02 -3.14397170e+02 | -3.28788022e+02 -4.15752628e+02 -3.14397170e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = -3.10378429e+00 3.79602375e-01 3.03363671e-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)) = 7173.24859486 V(r_1+c,...,r_N+c) = 7173.24859486 V(r_1,...,r_N) = 7173.24859486 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 7.73543209e+01 1.24264740e+02 7.91347414e+01 | 7.73543209e+01 1.24264740e+02 7.91347414e+01 1 1.16655868e+03 1.41305052e+03 -1.64186237e+03 | 1.16655868e+03 1.41305052e+03 -1.64186237e+03 2 1.27296564e+03 2.66087294e+03 2.38594849e+03 | 1.27296564e+03 2.66087294e+03 2.38594849e+03 3 -2.97088452e+03 -1.21094374e+03 -2.19910892e+03 | -2.97088452e+03 -1.21094374e+03 -2.19910892e+03 4 6.92760964e+02 -3.64833508e+02 5.74129624e+02 | 6.92760964e+02 -3.64833508e+02 5.74129624e+02 5 1.65861387e+03 -1.85192932e+03 -1.16219749e+03 | 1.65861387e+03 -1.85192932e+03 -1.16219749e+03 6 -1.56796444e+03 -8.98580220e+02 4.01525073e+03 | -1.56796444e+03 -8.98580220e+02 4.01525073e+03 7 -1.09425286e+03 -4.65187335e+02 -3.62422317e+01 | -1.09425286e+03 -4.65187335e+02 -3.62422317e+01 8 5.76333919e+03 7.46779526e+03 6.15086654e+03 | 5.76333919e+03 7.46779526e+03 6.15086654e+03 9 -5.22413798e+03 -5.83129696e+03 -7.61358450e+03 | -5.22413798e+03 -5.83129696e+03 -7.61358450e+03 10 7.10147311e+02 1.21408654e+03 1.00936612e+03 | 7.10147311e+02 1.21408654e+03 1.00936612e+03 11 -9.75578652e+02 -6.41478410e+02 -1.34317440e+03 | -9.75578652e+02 -6.41478410e+02 -1.34317440e+03 12 1.01947081e+03 -8.52525781e+02 1.97360550e+02 | 1.01947081e+03 -8.52525781e+02 1.97360550e+02 13 4.25831614e+03 -4.34518175e+03 -3.23609261e+03 | 4.25831614e+03 -4.34518175e+03 -3.23609261e+03 14 -3.44317650e+03 4.64128040e+03 3.58799249e+03 | -3.44317650e+03 4.64128040e+03 3.58799249e+03 15 -1.34353198e+03 -1.05939336e+03 -7.67786767e+02 | -1.34353198e+03 -1.05939336e+03 -7.67786767e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = -9.57981047e-01 2.53033882e+00 1.59664090e+00 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)) = 519.194423609 V(r_1+c,...,r_N+c) = 519.194423609 V(r_1,...,r_N) = 519.194423609 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 1.43453621e+01 6.51752450e+00 6.64905803e+00 | 1.43453621e+01 6.51752450e+00 6.64905803e+00 1 3.25776621e+02 -4.34131693e+02 3.37590827e+02 | 3.25776621e+02 -4.34131693e+02 3.37590827e+02 2 3.93853471e+01 2.99509061e+02 3.75492193e+02 | 3.93853471e+01 2.99509061e+02 3.75492193e+02 3 -2.99849404e+02 -1.43035534e+02 -1.22311437e+02 | -2.99849404e+02 -1.43035534e+02 -1.22311437e+02 4 5.46839046e+01 4.90785027e+01 8.06057018e+01 | 5.46839046e+01 4.90785027e+01 8.06057018e+01 5 -3.69217448e+01 -8.16918589e+01 -5.06245297e+01 | -3.69217448e+01 -8.16918589e+01 -5.06245297e+01 6 1.98051609e+02 1.63378537e+02 2.31621072e+02 | 1.98051609e+02 1.63378537e+02 2.31621072e+02 7 -2.16042458e+02 -1.82152895e+02 -2.09418144e+02 | -2.16042458e+02 -1.82152895e+02 -2.09418144e+02 8 2.61747856e+02 1.68646674e+02 -5.36623122e+01 | 2.61747856e+02 1.68646674e+02 -5.36623122e+01 9 -1.04579231e+03 7.85413210e+02 -1.09074003e+03 | -1.04579231e+03 7.85413210e+02 -1.09074003e+03 10 -3.49789401e+02 3.92588862e+02 -3.19265838e+02 | -3.49789401e+02 3.92588862e+02 -3.19265838e+02 11 -5.31674180e+01 6.84854978e+01 -6.26887992e+01 | -5.31674180e+01 6.84854978e+01 -6.26887992e+01 12 1.15041948e+03 -8.43481115e+02 9.62302769e+02 | 1.15041948e+03 -8.43481115e+02 9.62302769e+02 13 3.22274490e+01 -4.69124219e+01 -4.84836898e+01 | 3.22274490e+01 -4.69124219e+01 -4.84836898e+01 14 -5.51373014e+01 -1.58854250e+02 -2.70661806e+01 | -5.51373014e+01 -1.58854250e+02 -2.70661806e+01 15 -1.99375887e+01 -4.33581006e+01 -1.00006558e+01 | -1.99375887e+01 -4.33581006e+01 -1.00006558e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = 8.23101859e-02 1.17901736e+00 2.91079843e+00 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)) = 3944.20042147 V(r_1+c,...,r_N+c) = 3944.20042147 V(r_1,...,r_N) = 3944.20042147 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 2.13226142e+02 6.08676185e+02 2.13895891e+02 | 2.13226142e+02 6.08676185e+02 2.13895891e+02 1 -1.11512604e+02 1.15562654e+03 -1.23541078e+01 | -1.11512604e+02 1.15562654e+03 -1.23541078e+01 2 2.48950634e+01 1.48608142e+02 1.09100267e+02 | 2.48950634e+01 1.48608142e+02 1.09100267e+02 3 -3.83879521e+03 3.35783259e+03 2.44505410e+03 | -3.83879521e+03 3.35783259e+03 2.44505410e+03 4 9.51657704e+02 -7.96154858e+02 1.00998278e+03 | 9.51657704e+02 -7.96154858e+02 1.00998278e+03 5 -1.38871363e+03 -1.77074921e+03 1.50018945e+03 | -1.38871363e+03 -1.77074921e+03 1.50018945e+03 6 1.21564118e+03 5.02613895e+02 2.42907367e+03 | 1.21564118e+03 5.02613895e+02 2.42907367e+03 7 -1.68578764e+03 -2.57801541e+03 -4.28755536e+02 | -1.68578764e+03 -2.57801541e+03 -4.28755536e+02 8 8.06789080e+02 8.24612030e+02 5.38023973e+02 | 8.06789080e+02 8.24612030e+02 5.38023973e+02 9 1.08738150e+03 -2.10521582e+03 -2.24871894e+03 | 1.08738150e+03 -2.10521582e+03 -2.24871894e+03 10 -1.54069019e+03 2.26014146e+03 1.42359732e+03 | -1.54069019e+03 2.26014146e+03 1.42359732e+03 11 -9.43220980e+02 4.08976249e+02 -1.22359875e+03 | -9.43220980e+02 4.08976249e+02 -1.22359875e+03 12 2.30076656e+03 1.47862869e+03 -1.09783258e+03 | 2.30076656e+03 1.47862869e+03 -1.09783258e+03 13 -3.20977715e+02 -6.20816655e+02 -7.52549438e+02 | -3.20977715e+02 -6.20816655e+02 -7.52549438e+02 14 3.73980685e+03 -2.36851040e+03 -3.37693361e+03 | 3.73980685e+03 -2.36851040e+03 -3.37693361e+03 15 -5.10466103e+02 -5.06253423e+02 -5.28174492e+02 | -5.10466103e+02 -5.06253423e+02 -5.28174492e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = -2.02629533e+00 -1.43447001e+00 1.92510452e+00 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)) = -0.43052760328 V(r_1+c,...,r_N+c) = -0.43052760328 V(r_1,...,r_N) = -0.43052760328 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 2.29265751e-01 -3.30078943e-02 -4.71515572e-02 | 2.29265751e-01 -3.30078943e-02 -4.71515572e-02 1 6.64058727e-01 7.77647450e-01 6.75431207e-01 | 6.64058727e-01 7.77647450e-01 6.75431207e-01 2 -3.22773680e-01 9.77604872e-02 1.03979108e-01 | -3.22773680e-01 9.77604872e-02 1.03979108e-01 3 6.21913416e-03 -7.24719915e-02 2.92935037e-02 | 6.21913416e-03 -7.24719915e-02 2.92935037e-02 4 1.50647048e-01 -1.81612407e-02 1.30386272e-01 | 1.50647048e-01 -1.81612407e-02 1.30386272e-01 5 3.44558317e-01 -4.07269048e-01 -2.62916736e-01 | 3.44558317e-01 -4.07269048e-01 -2.62916736e-01 6 -3.24209116e-01 2.48366293e-01 4.34130919e-01 | -3.24209116e-01 2.48366293e-01 4.34130919e-01 7 -3.19241252e-01 -1.59408849e-01 1.95670177e-01 | -3.19241252e-01 -1.59408849e-01 1.95670177e-01 8 9.35882951e-01 6.20500546e-01 8.45156998e-01 | 9.35882951e-01 6.20500546e-01 8.45156998e-01 9 -5.59693948e-01 -7.79784163e-01 -1.08549413e+00 | -5.59693948e-01 -7.79784163e-01 -1.08549413e+00 10 -2.70549121e-01 2.54748370e-01 1.55929741e-01 | -2.70549121e-01 2.54748370e-01 1.55929741e-01 11 -3.74915844e-01 2.66913612e-01 -2.91200533e-01 | -3.74915844e-01 2.66913612e-01 -2.91200533e-01 12 3.93314940e-01 4.48628350e-01 4.10747316e-01 | 3.93314940e-01 4.48628350e-01 4.10747316e-01 13 -3.47287824e-01 -3.86577405e-01 -4.67561280e-01 | -3.47287824e-01 -3.86577405e-01 -4.67561280e-01 14 -1.70208873e-01 -7.93163039e-01 -6.62064363e-01 | -1.70208873e-01 -7.93163039e-01 -6.62064363e-01 15 -3.50672099e-02 -6.47214772e-02 -1.64336640e-01 | -3.50672099e-02 -6.47214772e-02 -1.64336640e-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 = -4.08376648e-01 -1.42258044e+00 -2.77111851e+00 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)) = 21383.3326854 V(r_1+c,...,r_N+c) = 21383.3326854 V(r_1,...,r_N) = 21383.3326854 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 8.61490710e+02 5.63978944e+02 8.89825837e+02 | 8.61490710e+02 5.63978944e+02 8.89825837e+02 1 7.91252867e+03 -1.89699920e+04 1.01140114e+04 | 7.91252867e+03 -1.89699920e+04 1.01140114e+04 2 -7.92246390e+03 8.67033188e+03 9.33335149e+03 | -7.92246390e+03 8.67033188e+03 9.33335149e+03 3 -1.57892330e+04 6.67144962e+03 1.10564964e+04 | -1.57892330e+04 6.67144962e+03 1.10564964e+04 4 7.43076818e+03 7.50727868e+03 8.14177744e+03 | 7.43076818e+03 7.50727868e+03 8.14177744e+03 5 -7.75107314e+03 -1.03681945e+04 -5.59920383e+03 | -7.75107314e+03 -1.03681945e+04 -5.59920383e+03 6 -1.66964480e+02 2.39906299e+02 2.56305281e+03 | -1.66964480e+02 2.39906299e+02 2.56305281e+03 7 -4.82575085e+03 -4.74835288e+03 3.16196991e+03 | -4.82575085e+03 -4.74835288e+03 3.16196991e+03 8 1.07598500e+04 6.61083474e+03 -7.85034043e+03 | 1.07598500e+04 6.61083474e+03 -7.85034043e+03 9 1.69666119e+03 -3.07801045e+02 -2.54729848e+03 | 1.69666119e+03 -3.07801045e+02 -2.54729848e+03 10 -4.09975628e+03 1.42076474e+04 -1.17968702e+04 | -4.09975628e+03 1.42076474e+04 -1.17968702e+04 11 -4.67930504e+03 1.32787462e+03 -5.57007940e+03 | -4.67930504e+03 1.32787462e+03 -5.57007940e+03 12 3.53697065e+03 2.40486221e+03 -1.44987476e+03 | 3.53697065e+03 2.40486221e+03 -1.44987476e+03 13 -1.06782213e+03 -1.57065223e+03 -1.49762485e+03 | -1.06782213e+03 -1.57065223e+03 -1.49762485e+03 14 1.44580786e+04 -1.14804422e+04 -7.29744804e+03 | 1.44580786e+04 -1.14804422e+04 -7.29744804e+03 15 -3.53979199e+02 -7.58729415e+02 -1.65174523e+03 | -3.53979199e+02 -7.58729415e+02 -1.65174523e+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 = 2.47422709e+00 1.64061566e+00 -1.02770860e+00 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)) = 1001.88437282 V(r_1+c,...,r_N+c) = 1001.88437282 V(r_1,...,r_N) = 1001.88437282 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 1.01333616e+03 9.22377939e+02 1.07576644e+03 | 1.01333616e+03 9.22377939e+02 1.07576644e+03 1 -8.10405492e+02 -8.26766747e+02 -1.15237944e+03 | -8.10405492e+02 -8.26766747e+02 -1.15237944e+03 2 -9.32508823e+01 9.18147111e+01 8.48864870e+01 | -9.32508823e+01 9.18147111e+01 8.48864870e+01 3 -4.12298234e+02 2.31177243e+02 -2.24873700e+02 | -4.12298234e+02 2.31177243e+02 -2.24873700e+02 4 3.73622013e+01 -8.45994379e+01 3.60699966e+01 | 3.73622013e+01 -8.45994379e+01 3.60699966e+01 5 5.81669820e+02 -7.77119773e+02 6.32618926e+02 | 5.81669820e+02 -7.77119773e+02 6.32618926e+02 6 2.75735341e+02 -2.37890062e+02 4.06702102e+02 | 2.75735341e+02 -2.37890062e+02 4.06702102e+02 7 -1.59256013e+02 -1.01884997e+02 4.41468494e+01 | -1.59256013e+02 -1.01884997e+02 4.41468494e+01 8 4.65669911e+01 3.32731975e+01 1.99987898e+00 | 4.65669911e+01 3.32731975e+01 1.99987898e+00 9 4.47853116e+02 2.51641134e+01 -1.48619261e+02 | 4.47853116e+02 2.51641134e+01 -1.48619261e+02 10 -6.88870880e+01 1.20355356e+02 3.01017936e+01 | -6.88870880e+01 1.20355356e+02 3.01017936e+01 11 -4.87528170e+02 -2.18308922e+01 -2.62801583e+01 | -4.87528170e+02 -2.18308922e+01 -2.62801583e+01 12 4.53382189e+02 4.14163472e+02 3.12512613e+02 | 4.53382189e+02 4.14163472e+02 3.12512613e+02 13 -3.17614602e+02 -4.33936422e+02 -4.31530726e+02 | -3.17614602e+02 -4.33936422e+02 -4.31530726e+02 14 -4.89253229e+02 6.84225240e+02 -6.22408971e+02 | -4.89253229e+02 6.84225240e+02 -6.22408971e+02 15 -1.74121046e+01 -3.85229414e+01 -1.87128243e+01 | -1.74121046e+01 -3.85229414e+01 -1.87128243e+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 = 2.45424406e+00 -1.27707433e+00 1.48841247e+00 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)) = -5.02281482511 V(r_1+c,...,r_N+c) = -5.02281482511 V(r_1,...,r_N) = -5.02281482511 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 -2.73442107e-01 -2.89679200e-01 -3.27230072e-01 | -2.73442107e-01 -2.89679200e-01 -3.27230072e-01 1 -3.98648065e-01 1.98308188e-01 -2.04885218e-01 | -3.98648065e-01 1.98308188e-01 -2.04885218e-01 2 1.68134955e-01 -4.62067940e-01 -3.76423151e-01 | 1.68134955e-01 -4.62067940e-01 -3.76423151e-01 3 -3.68088497e-02 -7.40615344e-01 5.16389330e-01 | -3.68088497e-02 -7.40615344e-01 5.16389330e-01 4 4.55688810e+00 4.78224369e+00 3.53785984e+00 | 4.55688810e+00 4.78224369e+00 3.53785984e+00 5 -5.15769014e+00 -4.17084573e+00 -4.03950282e+00 | -5.15769014e+00 -4.17084573e+00 -4.03950282e+00 6 2.04645779e-01 7.32300225e-02 -5.80616094e-01 | 2.04645779e-01 7.32300225e-02 -5.80616094e-01 7 -5.23489532e-01 -5.01579947e-01 8.15411162e-01 | -5.23489532e-01 -5.01579947e-01 8.15411162e-01 8 -3.13407954e-01 -3.40352528e-01 2.60816458e-01 | -3.13407954e-01 -3.40352528e-01 2.60816458e-01 9 -5.34196132e-01 -2.79472409e-01 4.23024276e-01 | -5.34196132e-01 -2.79472409e-01 4.23024276e-01 10 7.40923426e+00 5.86377419e+00 6.95722577e+00 | 7.40923426e+00 5.86377419e+00 6.95722577e+00 11 -6.15414700e+00 -6.14531824e+00 -7.03325588e+00 | -6.15414700e+00 -6.14531824e+00 -7.03325588e+00 12 -2.95704910e-01 5.80660412e-02 1.19606852e-01 | -2.95704910e-01 5.80660412e-02 1.19606852e-01 13 1.43302055e+00 -9.55928903e-01 -1.17458906e+00 | 1.43302055e+00 -9.55928903e-01 -1.17458906e+00 14 1.45961398e-02 3.06978045e+00 1.18516516e+00 | 1.45961398e-02 3.06978045e+00 1.18516516e+00 15 -9.89850930e-02 -1.59542354e-01 -7.89965574e-02 | -9.89850930e-02 -1.59542354e-01 -7.89965574e-02 ------------------------------------------------------------------------------------------------------------------------- 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 = -1.37304230e+00 1.58778699e+00 -2.33736855e+00 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)) = 6251.66406511 V(r_1+c,...,r_N+c) = 6251.66406511 V(r_1,...,r_N) = 6251.66406511 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 2.50180250e+02 2.35908193e+02 2.59135528e+02 | 2.50180250e+02 2.35908193e+02 2.59135528e+02 1 4.74547883e+03 1.92169734e+03 5.27107290e+03 | 4.74547883e+03 1.92169734e+03 5.27107290e+03 2 3.30698185e+01 2.38909519e+02 2.59184847e+02 | 3.30698185e+01 2.38909519e+02 2.59184847e+02 3 -1.29373768e+03 -4.12016508e+01 6.17492290e+02 | -1.29373768e+03 -4.12016508e+01 6.17492290e+02 4 4.31186238e+02 1.85645167e+02 4.73616380e+02 | 4.31186238e+02 1.85645167e+02 4.73616380e+02 5 -2.14573351e+03 -3.52444983e+03 2.03232231e+03 | -2.14573351e+03 -3.52444983e+03 2.03232231e+03 6 1.27169508e+03 9.27905658e+02 1.93348416e+03 | 1.27169508e+03 9.27905658e+02 1.93348416e+03 7 -1.91575288e+03 -1.33616478e+03 -8.86926947e+02 | -1.91575288e+03 -1.33616478e+03 -8.86926947e+02 8 2.24731199e+03 1.81178133e+03 1.21726359e+03 | 2.24731199e+03 1.81178133e+03 1.21726359e+03 9 2.48166475e+03 -4.14185468e+03 -6.19418835e+03 | 2.48166475e+03 -4.14185468e+03 -6.19418835e+03 10 -5.31761297e+03 5.98990678e+03 1.85781568e+03 | -5.31761297e+03 5.98990678e+03 1.85781568e+03 11 -7.48528322e+02 -6.93513597e+01 -7.30434373e+02 | -7.48528322e+02 -6.93513597e+01 -7.30434373e+02 12 3.14035365e+03 2.62140256e+03 -2.30897842e+03 | 3.14035365e+03 2.62140256e+03 -2.30897842e+03 13 7.44101539e+02 -1.13047889e+03 -1.31715581e+03 | 7.44101539e+02 -1.13047889e+03 -1.31715581e+03 14 -3.21636153e+03 -3.23643517e+03 -2.06982530e+03 | -3.21636153e+03 -3.23643517e+03 -2.06982530e+03 15 -7.07315252e+02 -4.53220200e+02 -4.13878483e+02 | -7.07315252e+02 -4.53220200e+02 -4.13878483e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- 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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 U V W Xe Y Yb Zn Zr (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.09989538e+00 1.27842801e+00 -1.95593089e+00 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)) = 26252.510729 V(r_1+c,...,r_N+c) = 26252.510729 V(r_1,...,r_N) = 26252.510729 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 -3.41391767e-01 -1.03021059e-01 -3.24754635e-01 | -3.41391767e-01 -1.03021059e-01 -3.24754635e-01 1 1.08407831e+03 -7.50917388e+02 4.97832227e+02 | 1.08407831e+03 -7.50917388e+02 4.97832227e+02 2 -9.83518205e+01 2.60522032e+02 2.65779109e+02 | -9.83518205e+01 2.60522032e+02 2.65779109e+02 3 -1.02823712e+04 -9.78355504e+03 1.15504617e+04 | -1.02823712e+04 -9.78355504e+03 1.15504617e+04 4 -3.14332114e+00 1.39278808e+01 1.57821810e+01 | -3.14332114e+00 1.39278808e+01 1.57821810e+01 5 -1.37382803e+03 1.86012070e+03 -1.61529856e+03 | -1.37382803e+03 1.86012070e+03 -1.61529856e+03 6 -7.56083872e+02 2.94387051e+03 2.63305089e+03 | -7.56083872e+02 2.94387051e+03 2.63305089e+03 7 -1.93233996e+03 -4.09035397e+02 3.21471206e+02 | -1.93233996e+03 -4.09035397e+02 3.21471206e+02 8 -5.21438906e-01 -2.38308434e-02 -8.52896381e-01 | -5.21438906e-01 -2.38308434e-02 -8.52896381e-01 9 1.96180580e+02 2.81298112e+01 7.65379217e+00 | 1.96180580e+02 2.81298112e+01 7.65379217e+00 10 -6.51330560e+01 -6.77457131e+01 2.70652570e+02 | -6.51330560e+01 -6.77457131e+01 2.70652570e+02 11 -5.71558239e+01 -3.55249596e+00 4.26490333e+00 | -5.71558239e+01 -3.55249596e+00 4.26490333e+00 12 4.29578789e+03 -3.47439860e+03 4.15193054e+03 | 4.29578789e+03 -3.47439860e+03 4.15193054e+03 13 6.62310258e+01 -5.63678510e+02 -3.05565427e+02 | 6.62310258e+01 -5.63678510e+02 -3.05565427e+02 14 -4.88938698e+02 -1.11665826e+01 7.18378772e+02 | -4.88938698e+02 -1.11665826e+01 7.18378772e+02 15 -1.11082773e+02 -3.86562345e+01 9.75541542e+01 | -1.11082773e+02 -3.86562345e+01 9.75541542e+01 16 6.73533679e-01 5.54734544e+00 4.18460225e+00 | 6.73533679e-01 5.54734544e+00 4.18460225e+00 17 -2.71070855e+03 3.45291728e+03 1.55922426e+03 | -2.71070855e+03 3.45291728e+03 1.55922426e+03 18 -5.73556683e+00 3.93069461e+01 -2.46990598e+00 | -5.73556683e+00 3.93069461e+01 -2.46990598e+00 19 -4.15841497e+01 3.94861142e+01 1.94557518e+01 | -4.15841497e+01 3.94861142e+01 1.94557518e+01 20 1.54096262e+01 1.50422644e+01 1.57596248e+01 | 1.54096262e+01 1.50422644e+01 1.57596248e+01 21 1.50217535e+03 -1.78087264e+03 1.40582329e+03 | 1.50217535e+03 -1.78087264e+03 1.40582329e+03 22 6.01095677e+00 9.74273676e+00 5.42624930e+01 | 6.01095677e+00 9.74273676e+00 5.42624930e+01 23 -1.93553059e+03 1.57897021e+03 2.22648403e+03 | -1.93553059e+03 1.57897021e+03 2.22648403e+03 24 2.81907352e+02 -4.64436800e+01 1.23006082e+03 | 2.81907352e+02 -4.64436800e+01 1.23006082e+03 25 -2.53438655e+02 -4.29575525e+02 1.42576679e+02 | -2.53438655e+02 -4.29575525e+02 1.42576679e+02 26 -1.92001704e+02 -3.52101765e+01 3.68299176e+02 | -1.92001704e+02 -3.52101765e+01 3.68299176e+02 27 -6.23255751e+01 -7.48818687e+01 9.07838886e+01 | -6.23255751e+01 -7.48818687e+01 9.07838886e+01 28 6.10568506e+02 3.24240813e+02 5.02734343e+02 | 6.10568506e+02 3.24240813e+02 5.02734343e+02 29 3.93631419e+03 -5.43186130e+03 -5.51013091e+03 | 3.93631419e+03 -5.43186130e+03 -5.51013091e+03 30 -4.23971462e+03 4.65982361e+03 5.47001906e+03 | -4.23971462e+03 4.65982361e+03 5.47001906e+03 31 -1.55169529e+02 -2.40028077e+02 1.50789413e+02 | -1.55169529e+02 -2.40028077e+02 1.50789413e+02 32 1.17890859e+02 1.00795243e+02 7.43745798e+01 | 1.17890859e+02 1.00795243e+02 7.43745798e+01 33 2.26655363e+03 -1.67598336e+03 -1.81170960e+03 | 2.26655363e+03 -1.67598336e+03 -1.81170960e+03 34 7.29960083e+03 1.21604469e+04 -1.04912154e+04 | 7.29960083e+03 1.21604469e+04 -1.04912154e+04 35 -1.75890433e+02 -1.55968683e+02 -1.89450873e+02 | -1.75890433e+02 -1.55968683e+02 -1.89450873e+02 36 1.04695755e+02 2.43026162e+02 -1.59515060e+02 | 1.04695755e+02 2.43026162e+02 -1.59515060e+02 37 3.13958625e+02 -2.22719211e+02 -2.79651584e+02 | 3.13958625e+02 -2.22719211e+02 -2.79651584e+02 38 -8.90824850e+02 4.16920418e+03 -1.71443515e+03 | -8.90824850e+02 4.16920418e+03 -1.71443515e+03 39 -1.17009599e+03 -1.20246987e+03 -6.34382282e+02 | -1.17009599e+03 -1.20246987e+03 -6.34382282e+02 40 4.33083571e+01 -1.06245835e+00 4.15346749e+01 | 4.33083571e+01 -1.06245835e+00 4.15346749e+01 41 -6.62048825e+02 5.48253667e+02 6.64686860e+02 | -6.62048825e+02 5.48253667e+02 6.64686860e+02 42 -3.48237950e-01 1.59982590e+01 -4.86369622e+00 | -3.48237950e-01 1.59982590e+01 -4.86369622e+00 43 7.55053427e-01 1.48729740e+00 2.12661894e+00 | 7.55053427e-01 1.48729740e+00 2.12661894e+00 44 2.57671752e+03 -1.97921206e+03 -2.26035812e+03 | 2.57671752e+03 -1.97921206e+03 -2.26035812e+03 45 -4.52457876e+01 5.77796028e+01 3.10276056e+02 | -4.52457876e+01 5.77796028e+01 3.10276056e+02 46 -8.97050145e+02 -1.20543694e+03 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-2.19210684e+03 -3.59839232e+02 -7.19836612e+01 | -2.19210684e+03 -3.59839232e+02 -7.19836612e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to translation and have inversion symmetry about the origin for all configurations it was able to compute. Grade: P Comment: Model energy has inversion symmetry for all configurations the model was able to compute.