Model Extended KIM ID = === Verification check vc-inversion-symmetry start (2018-12-15 06:04:37) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-inversion-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to the inversion operation where each atom is moved along a straight line through the inversion center to a point of equal distance on the other side. This is satisfied for all inversion centers if the model is invariant to rigid-body translation, and has inversion symmetry about the origin. Invariance symmetry is expected from the properties of the quantum mechanics Hamiltonian operator. It should be true for any model that does not depend on an external field. The check is performed for a randomly distorted non-periodic body- centered cubic (BCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration are compared with those of the same configuration translated in a random direction by an irrational distance and then inverted through the origin. The energies must be the same and the forces must change sign. The verification check will pass if the energy of all configurations that the model is able to compute pass both tests. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr 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 = Fl (Configuration in file "config-Fl.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 8.92148370e-01 -2.90878106e+00 7.82731400e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -1.75615223957 V(r_1+c,...,r_N+c) = -1.75615223957 V(r_1,...,r_N) = -1.75615223957 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.62626340e+00 1.72792910e+00 1.59996111e+00 | 2.62626340e+00 1.72792910e+00 1.59996111e+00 1 3.15128325e+01 -2.74714665e+01 -3.40219939e+01 | 3.15128325e+01 -2.74714665e+01 -3.40219939e+01 2 -2.65091230e+01 2.60299221e+01 3.66722715e+01 | -2.65091230e+01 2.60299221e+01 3.66722715e+01 3 -1.31423432e+01 -7.30535625e+00 3.09270584e+00 | -1.31423432e+01 -7.30535625e+00 3.09270584e+00 4 3.21248494e+00 4.81197664e+00 4.55201837e+00 | 3.21248494e+00 4.81197664e+00 4.55201837e+00 5 -1.26745586e+01 -1.34773289e+01 5.75206629e+00 | -1.26745586e+01 -1.34773289e+01 5.75206629e+00 6 3.52555941e+00 5.98103034e+00 6.31135246e+00 | 3.52555941e+00 5.98103034e+00 6.31135246e+00 7 -2.76543092e+01 -3.33526193e+01 2.21962754e+01 | -2.76543092e+01 -3.33526193e+01 2.21962754e+01 8 2.46474286e+01 1.91809013e+01 2.11853462e+01 | 2.46474286e+01 1.91809013e+01 2.11853462e+01 9 -2.22005586e+01 -2.46584211e+01 -2.18737447e+01 | -2.22005586e+01 -2.46584211e+01 -2.18737447e+01 10 1.96042453e+01 3.59334955e+01 1.82431289e+01 | 1.96042453e+01 3.59334955e+01 1.82431289e+01 11 -2.38045705e+01 -2.07986629e+01 -3.11038508e+01 | -2.38045705e+01 -2.07986629e+01 -3.11038508e+01 12 1.14991876e+01 9.55298994e+00 -8.54874449e+00 | 1.14991876e+01 9.55298994e+00 -8.54874449e+00 13 1.62230595e+01 -8.08112524e+00 -1.10673625e+01 | 1.62230595e+01 -8.08112524e+00 -1.10673625e+01 14 2.10756686e+01 3.53376650e+01 -9.60842372e+00 | 2.10756686e+01 3.53376650e+01 -9.60842372e+00 15 -7.94126665e+00 -3.41092971e+00 -3.38100607e+00 | -7.94126665e+00 -3.41092971e+00 -3.38100607e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fm (Configuration in file "config-Fm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.25959138e+00 2.74568641e+00 -8.62693504e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 907.277402933 V(r_1+c,...,r_N+c) = 907.277402933 V(r_1,...,r_N) = 907.277402933 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.06891401e+01 3.26343711e+01 2.36240618e+01 | 3.06891401e+01 3.26343711e+01 2.36240618e+01 1 3.66361510e+02 -1.24740882e+02 -4.20406939e+02 | 3.66361510e+02 -1.24740882e+02 -4.20406939e+02 2 -2.81718713e+02 3.48432112e+02 3.74667046e+02 | -2.81718713e+02 3.48432112e+02 3.74667046e+02 3 -3.18101277e+02 3.22282186e+02 6.08772484e+01 | -3.18101277e+02 3.22282186e+02 6.08772484e+01 4 2.99297774e+01 -1.10990833e+01 5.56605410e+01 | 2.99297774e+01 -1.10990833e+01 5.56605410e+01 5 6.10953970e+00 -4.04124777e+02 3.35792583e+02 | 6.10953970e+00 -4.04124777e+02 3.35792583e+02 6 1.80271368e+01 -2.80326677e+02 2.17101103e+02 | 1.80271368e+01 -2.80326677e+02 2.17101103e+02 7 -3.29620518e+02 -3.58620914e+02 2.57452944e+02 | -3.29620518e+02 -3.58620914e+02 2.57452944e+02 8 4.60295568e+01 3.77480677e+01 2.84651349e+01 | 4.60295568e+01 3.77480677e+01 2.84651349e+01 9 1.07959278e+02 -7.57651787e+01 -1.47779997e+02 | 1.07959278e+02 -7.57651787e+01 -1.47779997e+02 10 1.08073616e+03 1.29975476e+03 1.18569210e+03 | 1.08073616e+03 1.29975476e+03 1.18569210e+03 11 -1.24149255e+03 -1.12731533e+03 -1.19045560e+03 | -1.24149255e+03 -1.12731533e+03 -1.19045560e+03 12 2.45568514e+02 2.07963226e+02 -1.98953905e+02 | 2.45568514e+02 2.07963226e+02 -1.98953905e+02 13 1.64137645e+02 -1.39258198e+02 -2.62787997e+02 | 1.64137645e+02 -1.39258198e+02 -2.62787997e+02 14 1.70786470e+02 3.31024196e+02 -2.35773497e+02 | 1.70786470e+02 3.31024196e+02 -2.35773497e+02 15 -9.54016770e+01 -5.85878851e+01 -8.31748240e+01 | -9.54016770e+01 -5.85878851e+01 -8.31748240e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fr (Configuration in file "config-Fr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.94190740e-01 -2.23898326e+00 2.14763448e+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)) = 104949.402605 V(r_1+c,...,r_N+c) = 104949.402605 V(r_1,...,r_N) = 104949.402605 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.27992433e+03 3.72826267e+03 5.69052252e+03 | 3.27992433e+03 3.72826267e+03 5.69052252e+03 1 9.02323324e+04 9.24440231e+04 -8.88476220e+04 | 9.02323324e+04 9.24440231e+04 -8.88476220e+04 2 1.74497169e+04 4.88400408e+04 3.98700346e+04 | 1.74497169e+04 4.88400408e+04 3.98700346e+04 3 -5.63745729e+04 -2.27379395e+04 -3.14052084e+04 | -5.63745729e+04 -2.27379395e+04 -3.14052084e+04 4 1.83211289e+04 -6.86934009e+03 1.24926121e+04 | 1.83211289e+04 -6.86934009e+03 1.24926121e+04 5 -1.54017253e+03 -2.32900045e+04 1.11534770e+04 | -1.54017253e+03 -2.32900045e+04 1.11534770e+04 6 -6.53862816e+04 -9.72062889e+04 1.13308017e+05 | -6.53862816e+04 -9.72062889e+04 1.13308017e+05 7 -8.83646361e+03 -7.23396852e+03 5.78380081e+03 | -8.83646361e+03 -7.23396852e+03 5.78380081e+03 8 2.26682048e+03 1.31801227e+03 -4.31111010e+03 | 2.26682048e+03 1.31801227e+03 -4.31111010e+03 9 1.65410597e+04 1.80767548e+04 -2.41893176e+04 | 1.65410597e+04 1.80767548e+04 -2.41893176e+04 10 1.20206087e+03 2.41003163e+04 -2.58550217e+02 | 1.20206087e+03 2.41003163e+04 -2.58550217e+02 11 -1.74990497e+04 -2.39880424e+03 -1.15098162e+04 | -1.74990497e+04 -2.39880424e+03 -1.15098162e+04 12 4.18182643e+04 2.02239342e+04 1.45394580e+04 | 4.18182643e+04 2.02239342e+04 1.45394580e+04 13 -8.71078978e+03 -2.99743675e+04 -3.32618713e+04 | -8.71078978e+03 -2.99743675e+04 -3.32618713e+04 14 -2.40751273e+04 -1.05886094e+04 7.82441441e+02 | -2.40751273e+04 -1.05886094e+04 7.82441441e+02 15 -8.68885053e+03 -8.43202153e+03 -9.83686721e+03 | -8.68885053e+03 -8.43202153e+03 -9.83686721e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ga (Configuration in file "config-Ga.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.79347213e+00 -2.56316613e+00 -2.88516058e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -33.453241234 V(r_1+c,...,r_N+c) = -33.453241234 V(r_1,...,r_N) = -33.453241234 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.25850772e+00 -1.34578965e+00 -1.31843239e+00 | -1.25850772e+00 -1.34578965e+00 -1.31843239e+00 1 -1.36166912e+00 -1.09791808e+00 -4.21280766e-01 | -1.36166912e+00 -1.09791808e+00 -4.21280766e-01 2 1.48661475e+00 -1.47257746e+00 -1.29666959e+00 | 1.48661475e+00 -1.47257746e+00 -1.29666959e+00 3 1.55438475e+00 -2.06070599e+00 -3.83339740e-01 | 1.55438475e+00 -2.06070599e+00 -3.83339740e-01 4 -6.89240394e-01 2.60645345e+00 -9.16069949e-01 | -6.89240394e-01 2.60645345e+00 -9.16069949e-01 5 -2.67681184e+00 1.50699677e+00 -2.20056605e+00 | -2.67681184e+00 1.50699677e+00 -2.20056605e+00 6 1.18750720e+00 1.17673580e+00 -3.58147382e+00 | 1.18750720e+00 1.17673580e+00 -3.58147382e+00 7 -6.35363744e-01 -7.73137760e-01 1.31055109e+00 | -6.35363744e-01 -7.73137760e-01 1.31055109e+00 8 -1.07956046e+00 -1.38236650e+00 1.12587149e+00 | -1.07956046e+00 -1.38236650e+00 1.12587149e+00 9 -1.09728262e+00 -1.01944318e+00 2.65306103e+00 | -1.09728262e+00 -1.01944318e+00 2.65306103e+00 10 1.70608823e+00 -2.68066353e+00 1.71104498e-01 | 1.70608823e+00 -2.68066353e+00 1.71104498e-01 11 1.70407566e+00 -7.78025311e-01 2.07037127e+00 | 1.70407566e+00 -7.78025311e-01 2.07037127e+00 12 -3.30262959e+00 7.66062367e-01 1.11240308e+00 | -3.30262959e+00 7.66062367e-01 1.11240308e+00 13 -5.40110919e-01 1.56788058e+00 1.65414780e+00 | -5.40110919e-01 1.56788058e+00 1.65414780e+00 14 3.73129267e+00 3.19709259e+00 -1.52368478e+00 | 3.73129267e+00 3.19709259e+00 -1.52368478e+00 15 1.27121315e+00 1.78940590e+00 1.54400681e+00 | 1.27121315e+00 1.78940590e+00 1.54400681e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Gd (Configuration in file "config-Gd.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.20367748e+00 2.42536427e+00 -1.59322726e+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)) = 20468.3048611 V(r_1+c,...,r_N+c) = 20468.3048611 V(r_1,...,r_N) = 20468.3048611 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.01352700e+03 3.40011533e+03 1.29797846e+03 | 1.01352700e+03 3.40011533e+03 1.29797846e+03 1 -4.96408732e+03 4.34117713e+03 -3.70555883e+03 | -4.96408732e+03 4.34117713e+03 -3.70555883e+03 2 1.55371950e+03 1.72288037e+03 2.40144590e+03 | 1.55371950e+03 1.72288037e+03 2.40144590e+03 3 -1.10708410e+04 -9.68276888e+03 8.42566771e+03 | -1.10708410e+04 -9.68276888e+03 8.42566771e+03 4 4.43247673e+03 -5.50622199e+03 5.04972436e+03 | 4.43247673e+03 -5.50622199e+03 5.04972436e+03 5 1.95176961e+04 -1.79880915e+04 -1.29360346e+04 | 1.95176961e+04 -1.79880915e+04 -1.29360346e+04 6 -1.65170881e+04 1.49210705e+04 1.92048899e+04 | -1.65170881e+04 1.49210705e+04 1.92048899e+04 7 -3.90174088e+03 -2.94530333e+03 9.33534451e+03 | -3.90174088e+03 -2.94530333e+03 9.33534451e+03 8 2.04122755e+03 2.21959816e+03 9.98043020e+02 | 2.04122755e+03 2.21959816e+03 9.98043020e+02 9 -1.00872024e+03 -1.06997025e+03 -2.63367860e+03 | -1.00872024e+03 -1.06997025e+03 -2.63367860e+03 10 1.10159988e+04 1.15498268e+04 -7.44088351e+03 | 1.10159988e+04 1.15498268e+04 -7.44088351e+03 11 -2.96742149e+03 -2.13622147e+03 -3.42106924e+03 | -2.96742149e+03 -2.13622147e+03 -3.42106924e+03 12 2.49838687e+03 -9.52918308e+02 -1.29156413e+03 | 2.49838687e+03 -9.52918308e+02 -1.29156413e+03 13 2.38109336e+03 -3.18668847e+03 -3.40893070e+03 | 2.38109336e+03 -3.18668847e+03 -3.40893070e+03 14 3.94859251e+03 1.05228885e+04 1.57157367e+03 | 3.94859251e+03 1.05228885e+04 1.57157367e+03 15 -7.97281948e+03 -5.20937268e+03 -1.34469480e+04 | -7.97281948e+03 -5.20937268e+03 -1.34469480e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ge (Configuration in file "config-Ge.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 5.71472032e-01 -2.10567752e-01 3.08199373e+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)) = -91.723062575 V(r_1+c,...,r_N+c) = -91.723062575 V(r_1,...,r_N) = -91.723062575 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.88232054e+00 3.45341090e+00 2.90864314e+00 | 3.88232054e+00 3.45341090e+00 2.90864314e+00 1 -9.04230458e+00 -7.88231411e+00 -8.70370857e+00 | -9.04230458e+00 -7.88231411e+00 -8.70370857e+00 2 4.94287339e+00 -2.48448939e+00 -1.81837630e+00 | 4.94287339e+00 -2.48448939e+00 -1.81837630e+00 3 -3.03792837e+01 2.37608830e+01 1.91824032e+01 | -3.03792837e+01 2.37608830e+01 1.91824032e+01 4 -5.16665269e+00 1.51925967e+00 -6.09341472e+00 | -5.16665269e+00 1.51925967e+00 -6.09341472e+00 5 -2.71574509e+00 7.21297766e+00 -1.49830785e+00 | -2.71574509e+00 7.21297766e+00 -1.49830785e+00 6 3.59246193e+00 3.75237420e+00 -6.99988863e+00 | 3.59246193e+00 3.75237420e+00 -6.99988863e+00 7 4.19879451e+00 5.33739789e+00 -2.33296290e+00 | 4.19879451e+00 5.33739789e+00 -2.33296290e+00 8 -2.81671952e+00 -2.28352716e+00 5.79924916e+00 | -2.81671952e+00 -2.28352716e+00 5.79924916e+00 9 -4.23513812e+00 -4.27500610e+00 5.51201535e+00 | -4.23513812e+00 -4.27500610e+00 5.51201535e+00 10 3.88098494e+00 -9.57340172e+00 2.19209761e+00 | 3.88098494e+00 -9.57340172e+00 2.19209761e+00 11 6.06999992e+00 -1.18842717e+00 6.03916508e+00 | 6.06999992e+00 -1.18842717e+00 6.03916508e+00 12 -7.26059767e+00 4.54921833e+00 1.92989714e+00 | -7.26059767e+00 4.54921833e+00 1.92989714e+00 13 -2.63661519e+00 4.96561643e+00 5.69556154e+00 | -2.63661519e+00 4.96561643e+00 5.69556154e+00 14 3.43091086e+01 -2.97717747e+01 -2.42988330e+01 | 3.43091086e+01 -2.97717747e+01 -2.42988330e+01 15 3.37651269e+00 2.90780220e+00 2.48645975e+00 | 3.37651269e+00 2.90780220e+00 2.48645975e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 9.74959809e-01 -1.70321054e+00 -2.45318805e+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)) = -5.84521220217 V(r_1+c,...,r_N+c) = -5.84521220217 V(r_1,...,r_N) = -5.84521220217 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.79653159e-01 -6.17817421e-01 -1.87099095e-01 | -1.79653159e-01 -6.17817421e-01 -1.87099095e-01 1 -3.33311538e-01 -2.53030548e+00 1.56114978e+00 | -3.33311538e-01 -2.53030548e+00 1.56114978e+00 2 -5.62149524e-01 -1.31951967e+00 -1.39586306e+00 | -5.62149524e-01 -1.31951967e+00 -1.39586306e+00 3 2.30045798e+00 1.63191155e+00 -6.85559392e-01 | 2.30045798e+00 1.63191155e+00 -6.85559392e-01 4 -7.04563857e-01 6.39813883e-01 -1.25269320e+00 | -7.04563857e-01 6.39813883e-01 -1.25269320e+00 5 9.84218178e-01 3.64374075e+00 -3.07319467e-01 | 9.84218178e-01 3.64374075e+00 -3.07319467e-01 6 1.37657362e+00 1.37049278e+00 -2.93516599e+00 | 1.37657362e+00 1.37049278e+00 -2.93516599e+00 7 4.17639115e-01 4.67265734e-01 -6.58101889e-01 | 4.17639115e-01 4.67265734e-01 -6.58101889e-01 8 -1.28997444e+00 -1.80241264e+00 -1.86942565e+00 | -1.28997444e+00 -1.80241264e+00 -1.86942565e+00 9 8.60342533e-01 1.30125471e+00 2.37422351e+00 | 8.60342533e-01 1.30125471e+00 2.37422351e+00 10 -7.27572147e-01 -1.76200085e+00 1.70860694e+00 | -7.27572147e-01 -1.76200085e+00 1.70860694e+00 11 5.09409249e-01 -1.54930221e-01 6.66669571e-01 | 5.09409249e-01 -1.54930221e-01 6.66669571e-01 12 -3.70518330e+00 -1.41382332e+00 8.64454190e-01 | -3.70518330e+00 -1.41382332e+00 8.64454190e-01 13 -8.87364462e-01 6.49076866e-01 2.05508961e+00 | -8.87364462e-01 6.49076866e-01 2.05508961e+00 14 -6.32780738e-01 -2.06202508e+00 -2.13576060e+00 | -6.32780738e-01 -2.06202508e+00 -2.13576060e+00 15 2.57391249e+00 1.95927841e+00 2.19679474e+00 | 2.57391249e+00 1.95927841e+00 2.19679474e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.81274198e+00 -1.18594272e+00 7.42715846e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 3.66375581362 V(r_1+c,...,r_N+c) = 3.66375581362 V(r_1,...,r_N) = 3.66375581362 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.37977717e+00 -3.94699988e-01 1.71978207e+00 | 2.37977717e+00 -3.94699988e-01 1.71978207e+00 1 -1.53190979e-02 2.94752346e-02 9.53198980e-03 | -1.53190979e-02 2.94752346e-02 9.53198980e-03 2 6.36660737e-01 1.11189785e+01 1.28986410e+00 | 6.36660737e-01 1.11189785e+01 1.28986410e+00 3 -5.79950470e+01 1.54493776e+01 5.31469617e+01 | -5.79950470e+01 1.54493776e+01 5.31469617e+01 4 9.34376538e-03 -2.68806257e-02 -2.19098879e-02 | 9.34376538e-03 -2.68806257e-02 -2.19098879e-02 5 8.41241919e-02 -1.78757665e-01 1.34457647e-01 | 8.41241919e-02 -1.78757665e-01 1.34457647e-01 6 2.59283991e-03 3.65565090e-03 -5.41804616e-03 | 2.59283991e-03 3.65565090e-03 -5.41804616e-03 7 2.82184238e-03 1.01326398e-02 -6.29765995e-03 | 2.82184238e-03 1.01326398e-02 -6.29765995e-03 8 -2.38630968e+00 3.87806840e-01 -1.72007401e+00 | -2.38630968e+00 3.87806840e-01 -1.72007401e+00 9 2.05945133e+00 -1.91442947e+00 -4.46000208e+00 | 2.05945133e+00 -1.91442947e+00 -4.46000208e+00 10 8.81431975e+00 3.23276241e+01 -1.00530061e+01 | 8.81431975e+00 3.23276241e+01 -1.00530061e+01 11 2.09404028e+00 -4.25343046e+00 -2.08508693e+00 | 2.09404028e+00 -4.25343046e+00 -2.08508693e+00 12 -4.39029465e-03 -1.42299534e-03 1.60661587e-03 | -4.39029465e-03 -1.42299534e-03 1.60661587e-03 13 -4.17210472e-03 3.27771288e-03 4.33281064e-03 | -4.17210472e-03 3.27771288e-03 4.33281064e-03 14 4.75271763e+01 -5.11492706e+01 -3.55682389e+01 | 4.75271763e+01 -5.11492706e+01 -3.55682389e+01 15 -3.20506996e+00 -1.41143655e+00 -2.38650327e+00 | -3.20506996e+00 -1.41143655e+00 -2.38650327e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hf (Configuration in file "config-Hf.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 8.81815992e-01 9.17759362e-01 2.87223305e+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)) = 9255.40324884 V(r_1+c,...,r_N+c) = 9255.40324884 V(r_1,...,r_N) = 9255.40324884 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.76755333e+02 1.36408565e+02 1.86491387e+02 | 1.76755333e+02 1.36408565e+02 1.86491387e+02 1 4.43590366e+03 1.17480244e+03 1.80949719e+03 | 4.43590366e+03 1.17480244e+03 1.80949719e+03 2 9.07507991e+03 1.14277860e+04 8.23835047e+03 | 9.07507991e+03 1.14277860e+04 8.23835047e+03 3 -1.12262295e+04 -9.45624335e+03 -6.27985957e+03 | -1.12262295e+04 -9.45624335e+03 -6.27985957e+03 4 1.78048633e+03 2.31605887e+02 6.78540793e+02 | 1.78048633e+03 2.31605887e+02 6.78540793e+02 5 -1.53183539e+03 -2.19239573e+03 9.66984901e+02 | -1.53183539e+03 -2.19239573e+03 9.66984901e+02 6 -1.79707160e+03 -6.01305001e+02 1.79079757e+03 | -1.79707160e+03 -6.01305001e+02 1.79079757e+03 7 -4.66508172e+02 -6.82016313e+02 5.00681936e+02 | -4.66508172e+02 -6.82016313e+02 5.00681936e+02 8 4.83445321e+02 2.56459001e+02 -7.33859296e+01 | 4.83445321e+02 2.56459001e+02 -7.33859296e+01 9 4.50255531e+03 -6.10005015e+03 -5.80626184e+03 | 4.50255531e+03 -6.10005015e+03 -5.80626184e+03 10 -3.44756360e+03 8.92549855e+03 4.18201926e+03 | -3.44756360e+03 8.92549855e+03 4.18201926e+03 11 -1.79453706e+03 -4.75721148e+02 -1.34840527e+03 | -1.79453706e+03 -4.75721148e+02 -1.34840527e+03 12 5.31308466e+03 4.62857014e+03 2.11628185e+03 | 5.31308466e+03 4.62857014e+03 2.11628185e+03 13 -3.51618589e+03 -3.86942688e+03 -3.98585688e+03 | -3.51618589e+03 -3.86942688e+03 -3.98585688e+03 14 -1.90720906e+03 -3.34287212e+03 -2.68973742e+03 | -1.90720906e+03 -3.34287212e+03 -2.68973742e+03 15 -8.01702383e+01 -6.10998852e+01 -2.86138445e+02 | -8.01702383e+01 -6.10998852e+01 -2.86138445e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hg (Configuration in file "config-Hg.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 3.96202743e-01 1.90008406e+00 -2.47028507e+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)) = -1.44614840072 V(r_1+c,...,r_N+c) = -1.44614840072 V(r_1,...,r_N) = -1.44614840072 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.10269911e-01 2.73155354e-01 1.26861746e-01 | 2.10269911e-01 2.73155354e-01 1.26861746e-01 1 -8.00965815e-01 1.94954278e-02 -6.88470535e-01 | -8.00965815e-01 1.94954278e-02 -6.88470535e-01 2 1.96629836e-01 2.36082860e-01 2.54389467e-01 | 1.96629836e-01 2.36082860e-01 2.54389467e-01 3 -7.65650054e-01 -8.59940365e-01 4.74078380e-01 | -7.65650054e-01 -8.59940365e-01 4.74078380e-01 4 3.38921672e-01 -3.17074320e-01 3.33222276e-01 | 3.38921672e-01 -3.17074320e-01 3.33222276e-01 5 4.50891642e-01 -2.84311479e-01 -2.37735256e-01 | 4.50891642e-01 -2.84311479e-01 -2.37735256e-01 6 -2.93261269e-01 3.30369497e-01 2.25420605e-01 | -2.93261269e-01 3.30369497e-01 2.25420605e-01 7 -4.39791126e-01 -5.48576104e-01 7.60216667e-01 | -4.39791126e-01 -5.48576104e-01 7.60216667e-01 8 -8.88377473e-02 -8.85976735e-02 7.59618474e-02 | -8.88377473e-02 -8.85976735e-02 7.59618474e-02 9 8.83430220e-02 -1.20983525e-01 3.22255115e-02 | 8.83430220e-02 -1.20983525e-01 3.22255115e-02 10 6.53785785e-01 6.69971763e-01 -4.37083492e-01 | 6.53785785e-01 6.69971763e-01 -4.37083492e-01 11 -3.85570939e-01 2.60534113e-01 -3.79915977e-01 | -3.85570939e-01 2.60534113e-01 -3.79915977e-01 12 -1.30378341e-02 -6.10444431e-02 -8.05981208e-02 | -1.30378341e-02 -6.10444431e-02 -8.05981208e-02 13 4.59723765e-01 -3.32975654e-01 -4.14180309e-01 | 4.59723765e-01 -3.32975654e-01 -4.14180309e-01 14 5.13981663e-01 9.23810913e-01 3.48339454e-01 | 5.13981663e-01 9.23810913e-01 3.48339454e-01 15 -1.25432509e-01 -9.99163634e-02 -3.92732263e-01 | -1.25432509e-01 -9.99163634e-02 -3.92732263e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ho (Configuration in file "config-Ho.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.86301961e+00 1.99899245e+00 -1.55009404e+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)) = 3144.90623756 V(r_1+c,...,r_N+c) = 3144.90623756 V(r_1,...,r_N) = 3144.90623756 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.54044792e+02 2.97762327e+02 7.23022286e+02 | 7.54044792e+02 2.97762327e+02 7.23022286e+02 1 -2.32360398e+03 -1.28240979e+03 1.31686431e+03 | -2.32360398e+03 -1.28240979e+03 1.31686431e+03 2 -5.06760806e+02 3.39768522e+02 3.16319846e+02 | -5.06760806e+02 3.39768522e+02 3.16319846e+02 3 -2.97057751e+02 -5.93342298e+01 2.53243516e+02 | -2.97057751e+02 -5.93342298e+01 2.53243516e+02 4 4.98238449e+02 -6.83583488e+01 3.37786110e+02 | 4.98238449e+02 -6.83583488e+01 3.37786110e+02 5 -1.07818346e+03 -2.07002346e+03 7.35638412e+02 | -1.07818346e+03 -2.07002346e+03 7.35638412e+02 6 -4.54554246e+02 1.06799609e+02 3.34218171e+02 | -4.54554246e+02 1.06799609e+02 3.34218171e+02 7 -6.22433560e+02 -6.38487517e+02 6.06239564e+02 | -6.22433560e+02 -6.38487517e+02 6.06239564e+02 8 1.93448888e+03 1.83754661e+03 -1.23537645e+03 | 1.93448888e+03 1.83754661e+03 -1.23537645e+03 9 1.34481046e+02 5.76087756e+01 -7.32135922e+02 | 1.34481046e+02 5.76087756e+01 -7.32135922e+02 10 9.24115656e+02 1.83310105e+03 9.62975187e+02 | 9.24115656e+02 1.83310105e+03 9.62975187e+02 11 -1.53826263e+03 -1.04367222e+03 -1.56401082e+03 | -1.53826263e+03 -1.04367222e+03 -1.56401082e+03 12 2.45284736e+03 4.93801286e+02 -1.04395631e+03 | 2.45284736e+03 4.93801286e+02 -1.04395631e+03 13 2.28296186e+01 -2.67428286e+02 -1.47634075e+02 | 2.28296186e+01 -2.67428286e+02 -1.47634075e+02 14 5.07523286e+02 7.54844486e+02 -4.43518607e+02 | 5.07523286e+02 7.54844486e+02 -4.43518607e+02 15 -4.07712674e+02 -2.91518816e+02 -4.19675226e+02 | -4.07712674e+02 -2.91518816e+02 -4.19675226e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hs (Configuration in file "config-Hs.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.82788496e+00 2.34887997e+00 -1.00558633e+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)) = -29.8911611946 V(r_1+c,...,r_N+c) = -29.8911611946 V(r_1,...,r_N) = -29.8911611946 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.50213025e+01 2.50041028e+01 4.61576842e+01 | 4.50213025e+01 2.50041028e+01 4.61576842e+01 1 5.09299684e+01 -1.18362348e+02 -1.50494792e+02 | 5.09299684e+01 -1.18362348e+02 -1.50494792e+02 2 -8.17403416e+01 8.42355098e+01 9.70592465e+01 | -8.17403416e+01 8.42355098e+01 9.70592465e+01 3 -4.67168184e+01 -4.41351933e+01 2.29861549e+01 | -4.67168184e+01 -4.41351933e+01 2.29861549e+01 4 1.34194283e+02 1.81537438e+02 1.61386997e+02 | 1.34194283e+02 1.81537438e+02 1.61386997e+02 5 -1.39293073e+02 -1.77692548e+02 -1.68893176e+02 | -1.39293073e+02 -1.77692548e+02 -1.68893176e+02 6 2.99999042e+01 3.17959045e+01 3.08216611e+01 | 2.99999042e+01 3.17959045e+01 3.08216611e+01 7 -2.39299178e+01 -3.31756744e+01 -2.69525449e+01 | -2.39299178e+01 -3.31756744e+01 -2.69525449e+01 8 -7.58165542e+00 2.43122182e+00 4.71599248e+00 | -7.58165542e+00 2.43122182e+00 4.71599248e+00 9 5.17190196e+01 9.53471386e+01 -1.02408756e+02 | 5.17190196e+01 9.53471386e+01 -1.02408756e+02 10 3.85006929e+01 4.46892372e+01 -3.14033264e+01 | 3.85006929e+01 4.46892372e+01 -3.14033264e+01 11 -2.20668106e-01 -1.28786262e+01 -2.45657959e+00 | -2.20668106e-01 -1.28786262e+01 -2.45657959e+00 12 2.02137057e+01 -1.97473645e+01 3.42847958e+01 | 2.02137057e+01 -1.97473645e+01 3.42847958e+01 13 2.48467331e+02 -2.02955898e+02 -1.09593571e+02 | 2.48467331e+02 -2.02955898e+02 -1.09593571e+02 14 -2.33021415e+02 1.78294220e+02 2.35375957e+02 | -2.33021415e+02 1.78294220e+02 2.35375957e+02 15 -8.65423187e+01 -3.43871209e+01 -4.05857428e+01 | -8.65423187e+01 -3.43871209e+01 -4.05857428e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = I (Configuration in file "config-I.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.31955632e+00 7.14114717e-01 2.76014777e+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)) = -32.1091480504 V(r_1+c,...,r_N+c) = -32.1091480504 V(r_1,...,r_N) = -32.1091480504 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.75263798e-02 3.65764687e-01 -2.81693535e-01 | 1.75263798e-02 3.65764687e-01 -2.81693535e-01 1 -7.99022864e+00 3.69149740e+01 1.65829659e+01 | -7.99022864e+00 3.69149740e+01 1.65829659e+01 2 4.26863051e+01 3.65284664e+01 2.19941824e+01 | 4.26863051e+01 3.65284664e+01 2.19941824e+01 3 -4.02539004e+01 -4.06713020e+01 -2.65623378e+01 | -4.02539004e+01 -4.06713020e+01 -2.65623378e+01 4 1.70607517e+01 4.85988926e+00 1.84370159e+01 | 1.70607517e+01 4.85988926e+00 1.84370159e+01 5 -6.47364837e+00 -5.16356430e+01 1.48951243e+01 | -6.47364837e+00 -5.16356430e+01 1.48951243e+01 6 -1.15413562e+01 -9.43967485e+00 1.23556165e+01 | -1.15413562e+01 -9.43967485e+00 1.23556165e+01 7 1.62172013e+00 1.65819632e+00 7.12960136e+00 | 1.62172013e+00 1.65819632e+00 7.12960136e+00 8 3.94340283e+00 1.82441075e+01 -4.16247999e+00 | 3.94340283e+00 1.82441075e+01 -4.16247999e+00 9 1.81498438e+01 -1.25512874e+01 -2.14884955e+01 | 1.81498438e+01 -1.25512874e+01 -2.14884955e+01 10 2.02227105e+00 2.83439894e+01 3.40877163e+01 | 2.02227105e+00 2.83439894e+01 3.40877163e+01 11 -1.57285501e+01 -1.27732096e+01 -1.44843151e+01 | -1.57285501e+01 -1.27732096e+01 -1.44843151e+01 12 3.05837867e+01 -1.30485472e+01 -3.12539596e+01 | 3.05837867e+01 -1.30485472e+01 -3.12539596e+01 13 3.12751911e+01 -3.03896037e+01 -3.59328705e+01 | 3.12751911e+01 -3.03896037e+01 -3.59328705e+01 14 -4.69891333e+01 5.55050842e+01 2.87420767e+01 | -4.69891333e+01 5.55050842e+01 2.87420767e+01 15 -1.83839818e+01 -1.19112039e+01 -2.00581475e+01 | -1.83839818e+01 -1.19112039e+01 -2.00581475e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = In (Configuration in file "config-In.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.97762464e+00 1.91326591e-01 9.83234473e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 84.7531466536 V(r_1+c,...,r_N+c) = 84.7531466536 V(r_1,...,r_N) = 84.7531466536 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.33139031e+01 3.00126495e+01 2.60861428e+01 | 2.33139031e+01 3.00126495e+01 2.60861428e+01 1 -7.67041517e+01 2.14157374e+01 -3.41558455e+01 | -7.67041517e+01 2.14157374e+01 -3.41558455e+01 2 4.99716545e+00 3.93423863e+00 3.45595334e+00 | 4.99716545e+00 3.93423863e+00 3.45595334e+00 3 -4.62659997e+01 -5.88119900e+01 5.99783319e+01 | -4.62659997e+01 -5.88119900e+01 5.99783319e+01 4 1.03139376e+02 6.81336632e+01 9.80180807e+01 | 1.03139376e+02 6.81336632e+01 9.80180807e+01 5 -6.75315645e+01 -1.08080603e+02 -6.73607980e+01 | -6.75315645e+01 -1.08080603e+02 -6.73607980e+01 6 1.95694803e-02 6.45346224e+00 1.43124793e+01 | 1.95694803e-02 6.45346224e+00 1.43124793e+01 7 -1.15389491e+01 -1.03519987e+01 -5.45609030e+00 | -1.15389491e+01 -1.03519987e+01 -5.45609030e+00 8 1.58256984e-01 6.78349386e-01 1.28352387e-01 | 1.58256984e-01 6.78349386e-01 1.28352387e-01 9 2.18094591e+02 2.37938031e+02 -2.01994438e+02 | 2.18094591e+02 2.37938031e+02 -2.01994438e+02 10 6.82590006e+01 1.02648961e+02 -6.03598750e+00 | 6.82590006e+01 1.02648961e+02 -6.03598750e+00 11 -3.99876721e+01 -3.30659850e+01 -5.74925108e+01 | -3.99876721e+01 -3.30659850e+01 -5.74925108e+01 12 2.09881084e+01 -1.32214371e+01 -3.10202135e+01 | 2.09881084e+01 -1.32214371e+01 -3.10202135e+01 13 1.74735012e+00 -1.86324482e+00 -3.19233688e-01 | 1.74735012e+00 -1.86324482e+00 -3.19233688e-01 14 -1.99805787e+02 -2.46968393e+02 2.01875528e+02 | -1.99805787e+02 -2.46968393e+02 2.01875528e+02 15 1.11680215e+00 1.14855859e+00 -1.97516458e-02 | 1.11680215e+00 1.14855859e+00 -1.97516458e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ir (Configuration in file "config-Ir.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 3.06688995e+00 4.51458591e-01 -5.09878021e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 46.258172227 V(r_1+c,...,r_N+c) = 46.258172227 V(r_1,...,r_N) = 46.258172227 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.06130937e+00 6.52535476e+00 -6.38565738e+00 | -6.06130937e+00 6.52535476e+00 -6.38565738e+00 1 1.87397547e+01 8.58384312e+01 1.76905091e+02 | 1.87397547e+01 8.58384312e+01 1.76905091e+02 2 1.72269676e+02 1.40693128e+02 1.41316381e+02 | 1.72269676e+02 1.40693128e+02 1.41316381e+02 3 -2.06734349e+02 -1.27058088e+02 -1.42595953e+02 | -2.06734349e+02 -1.27058088e+02 -1.42595953e+02 4 1.67138568e+01 -2.51278715e+01 2.26563849e+01 | 1.67138568e+01 -2.51278715e+01 2.26563849e+01 5 5.08750421e+01 -7.69441269e+01 8.41604978e+01 | 5.08750421e+01 -7.69441269e+01 8.41604978e+01 6 2.20793558e+01 -1.51936041e+01 3.04219833e+01 | 2.20793558e+01 -1.51936041e+01 3.04219833e+01 7 2.18557878e+00 3.23351801e+00 -5.20187048e+00 | 2.18557878e+00 3.23351801e+00 -5.20187048e+00 8 2.52721785e+01 3.43160987e+01 -9.85391200e+00 | 2.52721785e+01 3.43160987e+01 -9.85391200e+00 9 -1.53345548e+02 2.41679435e+02 -3.19637345e+02 | -1.53345548e+02 2.41679435e+02 -3.19637345e+02 10 7.89476443e+01 1.85656499e+02 6.00922895e+01 | 7.89476443e+01 1.85656499e+02 6.00922895e+01 11 -1.74692957e+02 -8.11876663e+01 -1.62359202e+02 | -1.74692957e+02 -8.11876663e+01 -1.62359202e+02 12 3.15539256e+02 -2.17867950e+02 2.02039557e+02 | 3.15539256e+02 -2.17867950e+02 2.02039557e+02 13 3.18398512e+01 -7.32057010e+01 -5.11308539e+01 | 3.18398512e+01 -7.32057010e+01 -5.11308539e+01 14 -2.00322012e+02 -8.68556475e+01 -2.03464164e+01 | -2.00322012e+02 -8.68556475e+01 -2.03464164e+01 15 6.69397990e+00 5.49819019e+00 -8.09750762e-02 | 6.69397990e+00 5.49819019e+00 -8.09750762e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = K (Configuration in file "config-K.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -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)) = 3796.49201088 V(r_1+c,...,r_N+c) = 3796.49201088 V(r_1,...,r_N) = 3796.49201088 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.03694825e+03 7.02310434e+02 9.90080854e+02 | 1.03694825e+03 7.02310434e+02 9.90080854e+02 1 6.36604436e+02 -1.76107976e+03 -8.44308859e+02 | 6.36604436e+02 -1.76107976e+03 -8.44308859e+02 2 -5.38987913e+02 1.07158720e+03 1.25774923e+03 | -5.38987913e+02 1.07158720e+03 1.25774923e+03 3 -9.15497632e+02 -2.58377675e+02 1.85736373e+02 | -9.15497632e+02 -2.58377675e+02 1.85736373e+02 4 5.89132754e+02 -4.88431071e+01 2.23846966e+02 | 5.89132754e+02 -4.88431071e+01 2.23846966e+02 5 9.12347662e+02 -1.82072554e+03 2.97146600e+02 | 9.12347662e+02 -1.82072554e+03 2.97146600e+02 6 -9.56204401e+02 1.65371432e+02 1.38284043e+03 | -9.56204401e+02 1.65371432e+02 1.38284043e+03 7 -4.81921840e+02 -3.93897063e+02 3.14338726e+02 | -4.81921840e+02 -3.93897063e+02 3.14338726e+02 8 5.72900762e+02 5.50738915e+02 -4.69693845e+02 | 5.72900762e+02 5.50738915e+02 -4.69693845e+02 9 5.08223768e+02 3.64071395e+02 -1.10921098e+03 | 5.08223768e+02 3.64071395e+02 -1.10921098e+03 10 -8.29623892e+02 1.52141844e+03 -9.09622253e+02 | -8.29623892e+02 1.52141844e+03 -9.09622253e+02 11 -4.37668726e+02 9.51783457e+01 -2.21880192e+02 | -4.37668726e+02 9.51783457e+01 -2.21880192e+02 12 2.61436403e+03 1.90567464e+03 1.94390740e+03 | 2.61436403e+03 1.90567464e+03 1.94390740e+03 13 -1.66961092e+03 -2.34775960e+03 -2.30216859e+03 | -1.66961092e+03 -2.34775960e+03 -2.30216859e+03 14 -8.64881804e+02 4.45298206e+02 -5.77242398e+02 | -8.64881804e+02 4.45298206e+02 -5.77242398e+02 15 -1.76124535e+02 -1.90966263e+02 -1.61519465e+02 | -1.76124535e+02 -1.90966263e+02 -1.61519465e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Kr (Configuration in file "config-Kr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.18543267e+00 1.72317167e+00 -1.45745253e+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)) = -0.554379074049 V(r_1+c,...,r_N+c) = -0.554379074049 V(r_1,...,r_N) = -0.554379074049 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.47060192e-02 -2.27101492e-02 -2.25932563e-02 | -2.47060192e-02 -2.27101492e-02 -2.25932563e-02 1 -1.40351039e-02 -1.79347739e-02 -8.09028111e-03 | -1.40351039e-02 -1.79347739e-02 -8.09028111e-03 2 1.61993336e-02 -3.09270444e-02 -4.07423504e-02 | 1.61993336e-02 -3.09270444e-02 -4.07423504e-02 3 5.93016278e-02 -1.84384961e-02 -1.49473435e-02 | 5.93016278e-02 -1.84384961e-02 -1.49473435e-02 4 -3.43581504e-02 6.28124802e-03 -4.05236760e-02 | -3.43581504e-02 6.28124802e-03 -4.05236760e-02 5 5.58357938e-02 -3.99181521e-02 -5.92244084e-02 | 5.58357938e-02 -3.99181521e-02 -5.92244084e-02 6 -7.84031421e-02 8.18608725e-02 2.05012638e-02 | -7.84031421e-02 8.18608725e-02 2.05012638e-02 7 3.06994520e-02 3.55304383e-02 -1.93003519e-02 | 3.06994520e-02 3.55304383e-02 -1.93003519e-02 8 -4.02942137e-02 -3.34197907e-02 2.04370515e-02 | -4.02942137e-02 -3.34197907e-02 2.04370515e-02 9 -1.82748645e-02 -1.25568802e-02 5.99745221e-02 | -1.82748645e-02 -1.25568802e-02 5.99745221e-02 10 1.89999258e-02 -4.76965751e-02 1.37413299e-02 | 1.89999258e-02 -4.76965751e-02 1.37413299e-02 11 3.32752328e-02 -1.56190420e-02 3.71323260e-02 | 3.32752328e-02 -1.56190420e-02 3.71323260e-02 12 -2.57596656e-02 3.53616779e-02 -1.90007289e-02 | -2.57596656e-02 3.53616779e-02 -1.90007289e-02 13 -1.36223142e-02 3.67085617e-02 3.43912027e-02 | -1.36223142e-02 3.67085617e-02 3.43912027e-02 14 1.37735476e-02 1.79737839e-02 1.77285257e-02 | 1.37735476e-02 1.79737839e-02 1.77285257e-02 15 2.13685601e-02 2.55043211e-02 2.05161748e-02 | 2.13685601e-02 2.55043211e-02 2.05161748e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = La (Configuration in file "config-La.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 9.35181663e-01 2.66937185e+00 -1.36729425e+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)) = 30532.1649941 V(r_1+c,...,r_N+c) = 30532.1649941 V(r_1,...,r_N) = 30532.1649941 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.73609566e+03 7.78007289e+03 5.12550279e+03 | 7.73609566e+03 7.78007289e+03 5.12550279e+03 1 -8.01037176e+03 -2.38449647e+03 -9.56523500e+03 | -8.01037176e+03 -2.38449647e+03 -9.56523500e+03 2 -3.42587503e+03 3.80165996e+03 3.70056950e+03 | -3.42587503e+03 3.80165996e+03 3.70056950e+03 3 -2.51242795e+03 -1.08164491e+03 -3.02277940e+02 | -2.51242795e+03 -1.08164491e+03 -3.02277940e+02 4 7.32994103e+03 -5.59383140e+03 7.82103296e+03 | 7.32994103e+03 -5.59383140e+03 7.82103296e+03 5 -1.03729071e+04 -1.77592970e+04 1.44144778e+04 | -1.03729071e+04 -1.77592970e+04 1.44144778e+04 6 -8.34683964e+02 6.53327738e+02 3.36215506e+03 | -8.34683964e+02 6.53327738e+02 3.36215506e+03 7 -3.19727768e+03 -3.11007985e+03 8.71397156e+02 | -3.19727768e+03 -3.11007985e+03 8.71397156e+02 8 1.28342618e+04 1.25379024e+04 6.76469840e+03 | 1.28342618e+04 1.25379024e+04 6.76469840e+03 9 8.97690728e+03 -2.42581147e+04 -2.51915574e+04 | 8.97690728e+03 -2.42581147e+04 -2.51915574e+04 10 -1.71615899e+04 2.03738405e+04 1.65523752e+04 | -1.71615899e+04 2.03738405e+04 1.65523752e+04 11 -4.75214708e+03 -2.31934457e+03 -4.56677417e+03 | -4.75214708e+03 -2.31934457e+03 -4.56677417e+03 12 1.80057756e+04 1.67763715e+04 -1.12118661e+04 | 1.80057756e+04 1.67763715e+04 -1.12118661e+04 13 -2.08915419e+03 -5.64612243e+03 -6.60118346e+03 | -2.08915419e+03 -5.64612243e+03 -6.60118346e+03 14 3.82687176e+03 7.67241769e+03 7.38329113e+03 | 3.82687176e+03 7.67241769e+03 7.38329113e+03 15 -6.35341835e+03 -7.44266147e+03 -8.55660593e+03 | -6.35341835e+03 -7.44266147e+03 -8.55660593e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Li (Configuration in file "config-Li.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 6.46357717e-01 -2.36823378e+00 1.96043232e+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)) = -28.4571663573 V(r_1+c,...,r_N+c) = -28.4571663573 V(r_1,...,r_N) = -28.4571663573 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.90410492e+00 3.18994349e+00 2.11936916e+00 | 2.90410492e+00 3.18994349e+00 2.11936916e+00 1 1.12367206e+01 -2.28020001e+01 -1.06059853e+01 | 1.12367206e+01 -2.28020001e+01 -1.06059853e+01 2 2.16013538e+01 4.92824763e+01 3.36082856e+01 | 2.16013538e+01 4.92824763e+01 3.36082856e+01 3 -3.52114369e+01 -3.26947892e+01 -3.24276810e+01 | -3.52114369e+01 -3.26947892e+01 -3.24276810e+01 4 -6.66234756e-01 2.89067283e+00 -4.88410880e-01 | -6.66234756e-01 2.89067283e+00 -4.88410880e-01 5 -3.35216625e+00 1.52927422e+00 -2.36008189e+00 | -3.35216625e+00 1.52927422e+00 -2.36008189e+00 6 4.84799106e+00 -6.32399959e+00 3.15575510e+00 | 4.84799106e+00 -6.32399959e+00 3.15575510e+00 7 2.23170132e+00 2.15947503e+00 -6.26349355e-01 | 2.23170132e+00 2.15947503e+00 -6.26349355e-01 8 3.83427129e+01 -2.92505170e+00 -2.78084573e+00 | 3.83427129e+01 -2.92505170e+00 -2.78084573e+00 9 4.25689213e+00 5.91878409e+00 -6.09671896e+00 | 4.25689213e+00 5.91878409e+00 -6.09671896e+00 10 -4.12610341e+01 9.10248278e-01 2.33787840e-01 | -4.12610341e+01 9.10248278e-01 2.33787840e-01 11 2.47435597e+00 -1.07384580e+00 1.83546803e+00 | 2.47435597e+00 -1.07384580e+00 1.83546803e+00 12 -1.18824678e+00 1.35345501e+00 1.83007345e+00 | -1.18824678e+00 1.35345501e+00 1.83007345e+00 13 -1.01634265e+00 1.57556200e+00 1.23043139e+00 | -1.01634265e+00 1.57556200e+00 1.23043139e+00 14 -6.98799313e+00 -4.74557370e+00 1.00075526e+01 | -6.98799313e+00 -4.74557370e+00 1.00075526e+01 15 1.78762180e+00 1.75536886e+00 1.36534992e+00 | 1.78762180e+00 1.75536886e+00 1.36534992e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lr (Configuration in file "config-Lr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.88422748e+00 -1.96593153e+00 -1.56665390e+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)) = 901.468915335 V(r_1+c,...,r_N+c) = 901.468915335 V(r_1,...,r_N) = 901.468915335 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.76237093e+01 9.98830053e+01 9.40478437e+01 | 8.76237093e+01 9.98830053e+01 9.40478437e+01 1 -1.85014390e+02 2.42976308e+02 -6.26781481e+02 | -1.85014390e+02 2.42976308e+02 -6.26781481e+02 2 -1.68097506e+02 2.24844738e+02 2.63136665e+02 | -1.68097506e+02 2.24844738e+02 2.63136665e+02 3 -4.60934926e+02 2.71958254e+02 3.20140246e+02 | -4.60934926e+02 2.71958254e+02 3.20140246e+02 4 5.13534624e+02 -4.00431692e+02 5.19458759e+02 | 5.13534624e+02 -4.00431692e+02 5.19458759e+02 5 -1.54733695e+02 -3.76707816e+02 8.18637557e+01 | -1.54733695e+02 -3.76707816e+02 8.18637557e+01 6 -1.09329217e+02 7.66039900e+01 1.83421855e+02 | -1.09329217e+02 7.66039900e+01 1.83421855e+02 7 -1.39738311e+02 -1.95381250e+02 4.40508345e+01 | -1.39738311e+02 -1.95381250e+02 4.40508345e+01 8 1.12300675e+03 5.79524925e+02 7.11775948e+02 | 1.12300675e+03 5.79524925e+02 7.11775948e+02 9 -1.04500453e+03 -5.93266488e+02 -8.18940822e+02 | -1.04500453e+03 -5.93266488e+02 -8.18940822e+02 10 -6.08315503e+01 1.26867741e+02 5.84168875e+00 | -6.08315503e+01 1.26867741e+02 5.84168875e+00 11 -1.28627031e+02 1.06895348e+02 -1.58364299e+02 | -1.28627031e+02 1.06895348e+02 -1.58364299e+02 12 6.59605268e+02 7.29743895e+02 2.52763394e+02 | 6.59605268e+02 7.29743895e+02 2.52763394e+02 13 -4.57784312e+02 -5.72241358e+02 -5.21901249e+02 | -4.57784312e+02 -5.72241358e+02 -5.21901249e+02 14 5.40134860e+02 -2.77760523e+02 -3.19703655e+02 | 5.40134860e+02 -2.77760523e+02 -3.19703655e+02 15 -1.38097440e+01 -4.35090772e+01 -3.08094843e+01 | -1.38097440e+01 -4.35090772e+01 -3.08094843e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lu (Configuration in file "config-Lu.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.36166663e+00 6.05163246e-01 1.98139157e+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)) = 4456.15822356 V(r_1+c,...,r_N+c) = 4456.15822356 V(r_1,...,r_N) = 4456.15822356 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.80746763e+01 1.23404378e+03 2.22305732e+02 | 5.80746763e+01 1.23404378e+03 2.22305732e+02 1 2.61062955e+02 -2.69872222e+03 2.78782852e+03 | 2.61062955e+02 -2.69872222e+03 2.78782852e+03 2 1.48736788e+02 7.37938163e+02 8.92183595e+02 | 1.48736788e+02 7.37938163e+02 8.92183595e+02 3 -1.06912077e+03 1.62722527e+02 -5.71578772e+02 | -1.06912077e+03 1.62722527e+02 -5.71578772e+02 4 1.52233506e+02 -1.20414636e+03 1.95764361e+02 | 1.52233506e+02 -1.20414636e+03 1.95764361e+02 5 2.30782822e+03 -3.10415010e+03 3.20699454e+03 | 2.30782822e+03 -3.10415010e+03 3.20699454e+03 6 5.85585655e+02 3.49807345e+01 1.32855231e+03 | 5.85585655e+02 3.49807345e+01 1.32855231e+03 7 -1.20890822e+03 -1.01255811e+03 -5.71462996e+01 | -1.20890822e+03 -1.01255811e+03 -5.71462996e+01 8 2.13681662e+03 2.20187262e+03 -3.66403362e+02 | 2.13681662e+03 2.20187262e+03 -3.66403362e+02 9 -2.42558249e+02 -1.33622910e+02 -1.53725855e+03 | -2.42558249e+02 -1.33622910e+02 -1.53725855e+03 10 -1.65174456e+03 2.07362278e+03 -1.56141006e+03 | -1.65174456e+03 2.07362278e+03 -1.56141006e+03 11 -2.49565896e+02 -2.79385600e+01 -2.29669677e+02 | -2.49565896e+02 -2.79385600e+01 -2.29669677e+02 12 1.61675640e+03 2.59274309e+02 2.02607540e+02 | 1.61675640e+03 2.59274309e+02 2.02607540e+02 13 4.90013533e+02 -1.13144058e+03 -1.49240549e+03 | 4.90013533e+02 -1.13144058e+03 -1.49240549e+03 14 -3.07500669e+03 2.88762662e+03 -2.68649652e+03 | -3.07500669e+03 2.88762662e+03 -2.68649652e+03 15 -2.60203971e+02 -2.79502703e+02 -3.33867859e+02 | -2.60203971e+02 -2.79502703e+02 -3.33867859e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lv (Configuration in file "config-Lv.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.53595068e+00 -2.72226091e+00 3.15840886e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 4544.87114848 V(r_1+c,...,r_N+c) = 4544.87114848 V(r_1,...,r_N) = 4544.87114848 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.00818875e+02 4.39962992e+02 4.65780527e+02 | 7.00818875e+02 4.39962992e+02 4.65780527e+02 1 1.09843930e+03 -1.73412910e+03 -2.17917809e+03 | 1.09843930e+03 -1.73412910e+03 -2.17917809e+03 2 -1.32031805e+03 1.84381586e+03 2.34621570e+03 | -1.32031805e+03 1.84381586e+03 2.34621570e+03 3 -1.07639838e+03 -5.84126212e+02 5.45005372e+02 | -1.07639838e+03 -5.84126212e+02 5.45005372e+02 4 1.43980321e+03 8.78480265e+02 1.19662211e+03 | 1.43980321e+03 8.78480265e+02 1.19662211e+03 5 5.52398750e+02 -2.61105034e+03 -2.17945012e+03 | 5.52398750e+02 -2.61105034e+03 -2.17945012e+03 6 -1.58350045e+03 1.11812189e+03 1.71297945e+03 | -1.58350045e+03 1.11812189e+03 1.71297945e+03 7 -3.02168526e+02 -2.56933652e+02 1.40961270e+02 | -3.02168526e+02 -2.56933652e+02 1.40961270e+02 8 3.88348582e+03 2.98505180e+03 3.03104797e+03 | 3.88348582e+03 2.98505180e+03 3.03104797e+03 9 -2.61519843e+03 -2.56118481e+03 -4.60860167e+03 | -2.61519843e+03 -2.56118481e+03 -4.60860167e+03 10 1.16295948e+03 3.36219961e+03 1.93723012e+03 | 1.16295948e+03 3.36219961e+03 1.93723012e+03 11 -2.16874078e+03 -1.90537853e+03 -2.17279215e+03 | -2.16874078e+03 -1.90537853e+03 -2.17279215e+03 12 1.40562645e+03 1.37263242e+02 9.69502809e+02 | 1.40562645e+03 1.37263242e+02 9.69502809e+02 13 -5.83030988e+02 -9.24866149e+02 -8.10276137e+02 | -5.83030988e+02 -9.24866149e+02 -8.10276137e+02 14 -5.01614905e+02 -1.07108788e+02 -1.80936069e+02 | -5.01614905e+02 -1.07108788e+02 -1.80936069e+02 15 -9.25613715e+01 -8.01180788e+01 -2.14111085e+02 | -9.25613715e+01 -8.01180788e+01 -2.14111085e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mc (Configuration in file "config-Mc.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.35646999e+00 2.08863516e+00 1.91499262e+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)) = 961.68237288 V(r_1+c,...,r_N+c) = 961.68237288 V(r_1,...,r_N) = 961.68237288 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.27582483e+01 3.79849919e+01 9.39252176e+01 | 5.27582483e+01 3.79849919e+01 9.39252176e+01 1 9.12205783e+02 -1.15804787e+03 -7.63979713e+02 | 9.12205783e+02 -1.15804787e+03 -7.63979713e+02 2 -7.48121663e+02 9.97994982e+02 1.17367552e+03 | -7.48121663e+02 9.97994982e+02 1.17367552e+03 3 -6.34954888e+02 5.72816458e+02 -1.98182665e+02 | -6.34954888e+02 5.72816458e+02 -1.98182665e+02 4 4.01277226e+01 2.48765422e+01 5.25296135e+01 | 4.01277226e+01 2.48765422e+01 5.25296135e+01 5 -1.50636185e+02 -2.10891791e+02 1.39276948e+02 | -1.50636185e+02 -2.10891791e+02 1.39276948e+02 6 4.99550401e+02 -2.52804555e+02 6.38514909e+02 | 4.99550401e+02 -2.52804555e+02 6.38514909e+02 7 -2.16678447e+02 -3.05031900e+02 -1.18383141e+02 | -2.16678447e+02 -3.05031900e+02 -1.18383141e+02 8 1.87327421e+02 8.43165857e+01 -1.43161690e+02 | 1.87327421e+02 8.43165857e+01 -1.43161690e+02 9 2.36732850e+02 5.05958026e+01 -3.71126447e+02 | 2.36732850e+02 5.05958026e+01 -3.71126447e+02 10 -2.68640574e+02 4.37626798e+02 -1.74266245e+02 | -2.68640574e+02 4.37626798e+02 -1.74266245e+02 11 -5.39429177e+02 4.33621946e+02 -5.18908442e+02 | -5.39429177e+02 4.33621946e+02 -5.18908442e+02 12 3.82212818e+02 2.94869075e+02 1.13122579e+02 | 3.82212818e+02 2.94869075e+02 1.13122579e+02 13 -1.85702706e+02 -2.07071133e+02 -2.55883587e+02 | -1.85702706e+02 -2.07071133e+02 -2.55883587e+02 14 4.53669297e+02 -7.43521934e+02 3.57592145e+02 | 4.53669297e+02 -7.43521934e+02 3.57592145e+02 15 -2.04209004e+01 -5.73340030e+01 -2.47450040e+01 | -2.04209004e+01 -5.73340030e+01 -2.47450040e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Md (Configuration in file "config-Md.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.20452560e+00 -1.12171065e+00 2.67590876e+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)) = 596.077602233 V(r_1+c,...,r_N+c) = 596.077602233 V(r_1,...,r_N) = 596.077602233 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.32164495e+01 2.23565591e+01 2.46461124e+01 | 1.32164495e+01 2.23565591e+01 2.46461124e+01 1 -6.25761568e+01 2.57103292e+02 -1.55157504e+02 | -6.25761568e+01 2.57103292e+02 -1.55157504e+02 2 1.58965127e+01 1.30188202e+02 1.14856810e+02 | 1.58965127e+01 1.30188202e+02 1.14856810e+02 3 -1.25104781e+02 -3.83980083e+01 -5.40714337e+01 | -1.25104781e+02 -3.83980083e+01 -5.40714337e+01 4 3.06658459e+02 -9.30587221e+01 2.13475021e+02 | 3.06658459e+02 -9.30587221e+01 2.13475021e+02 5 -3.13941550e+01 -1.43738166e+02 -4.38454432e+01 | -3.13941550e+01 -1.43738166e+02 -4.38454432e+01 6 5.14394206e+02 4.85610164e+02 7.51283432e+02 | 5.14394206e+02 4.85610164e+02 7.51283432e+02 7 -6.70196322e+02 -6.42478400e+02 -5.53432173e+02 | -6.70196322e+02 -6.42478400e+02 -5.53432173e+02 8 3.21889120e+01 2.42313117e+01 -1.41239762e+01 | 3.21889120e+01 2.42313117e+01 -1.41239762e+01 9 2.39393868e+02 -1.61287350e+02 -2.52085192e+02 | 2.39393868e+02 -1.61287350e+02 -2.52085192e+02 10 -2.07215298e+02 2.68302146e+02 1.80558519e+02 | -2.07215298e+02 2.68302146e+02 1.80558519e+02 11 -5.46677341e+01 -6.66221842e+00 -4.15502142e+01 | -5.46677341e+01 -6.66221842e+00 -4.15502142e+01 12 2.28422345e+02 1.25313330e+02 1.04062398e+02 | 2.28422345e+02 1.25313330e+02 1.04062398e+02 13 -2.09532921e+01 -3.38632123e+02 -3.24954477e+02 | -2.09532921e+01 -3.38632123e+02 -3.24954477e+02 14 -1.63180660e+02 1.43474379e+02 7.21460365e+01 | -1.63180660e+02 1.43474379e+02 7.21460365e+01 15 -1.48823520e+01 -3.23243958e+01 -2.18079167e+01 | -1.48823520e+01 -3.23243958e+01 -2.18079167e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mg (Configuration in file "config-Mg.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.66408472e+00 -1.10639352e+00 1.24424691e+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)) = 2.6026411686 V(r_1+c,...,r_N+c) = 2.6026411686 V(r_1,...,r_N) = 2.6026411686 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.42646413e-01 2.50756716e-01 1.89582871e-01 | 2.42646413e-01 2.50756716e-01 1.89582871e-01 1 2.01624099e+00 5.31079942e-02 -1.54624104e+00 | 2.01624099e+00 5.31079942e-02 -1.54624104e+00 2 -3.14818924e-01 8.68872903e-01 8.36521819e-01 | -3.14818924e-01 8.68872903e-01 8.36521819e-01 3 -1.32789199e+00 1.11237660e+00 -3.56807974e-01 | -1.32789199e+00 1.11237660e+00 -3.56807974e-01 4 -1.10941275e-01 2.13526082e-02 -1.15288706e-01 | -1.10941275e-01 2.13526082e-02 -1.15288706e-01 5 -4.20873644e+00 -4.69782221e+00 3.72048871e+00 | -4.20873644e+00 -4.69782221e+00 3.72048871e+00 6 6.43830657e+00 4.90516561e+00 9.31765706e+00 | 6.43830657e+00 4.90516561e+00 9.31765706e+00 7 -7.61198608e+00 -7.96194708e+00 -6.64582662e+00 | -7.61198608e+00 -7.96194708e+00 -6.64582662e+00 8 4.23985467e+00 -4.00641177e-02 -7.90498723e-02 | 4.23985467e+00 -4.00641177e-02 -7.90498723e-02 9 1.37527215e-01 5.59670715e-01 -5.55301197e-01 | 1.37527215e-01 5.59670715e-01 -5.55301197e-01 10 -4.43446660e+00 1.04810478e+00 -5.37100353e-01 | -4.43446660e+00 1.04810478e+00 -5.37100353e-01 11 -3.87497302e+00 5.88487632e+00 -4.35767567e+00 | -3.87497302e+00 5.88487632e+00 -4.35767567e+00 12 4.61311745e+00 4.58518944e+00 -2.31136831e+00 | 4.61311745e+00 4.58518944e+00 -2.31136831e+00 13 -9.94701561e-02 -3.20028060e-01 -1.23321068e+00 | -9.94701561e-02 -3.20028060e-01 -1.23321068e+00 14 8.41708840e+00 -2.07537372e+00 6.36374426e+00 | 8.41708840e+00 -2.07537372e+00 6.36374426e+00 15 -4.12149723e+00 -4.19423850e+00 -2.69012430e+00 | -4.12149723e+00 -4.19423850e+00 -2.69012430e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mn (Configuration in file "config-Mn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -7.86043362e-01 5.85036900e-01 2.98487388e+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)) = 39.0724354844 V(r_1+c,...,r_N+c) = 39.0724354844 V(r_1,...,r_N) = 39.0724354844 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.03671434e+00 1.53849203e+00 1.43839855e+00 | 2.03671434e+00 1.53849203e+00 1.43839855e+00 1 1.30639902e+01 -1.40906781e+01 -1.72801710e+01 | 1.30639902e+01 -1.40906781e+01 -1.72801710e+01 2 -1.02099274e+01 1.90809740e+01 1.33393227e+01 | -1.02099274e+01 1.90809740e+01 1.33393227e+01 3 -1.73756722e+02 1.40890698e+02 -1.71909944e+02 | -1.73756722e+02 1.40890698e+02 -1.71909944e+02 4 2.28630102e+00 2.94027458e+00 4.14274748e+00 | 2.28630102e+00 2.94027458e+00 4.14274748e+00 5 -3.24654113e+01 -2.94617534e+01 2.97150867e+01 | -3.24654113e+01 -2.94617534e+01 2.97150867e+01 6 1.68716163e+02 -1.42990424e+02 1.77301519e+02 | 1.68716163e+02 -1.42990424e+02 1.77301519e+02 7 -5.23467218e+01 -6.06257615e+01 4.92835642e+01 | -5.23467218e+01 -6.06257615e+01 4.92835642e+01 8 -4.78099479e-01 -2.80527364e-01 5.61359714e-01 | -4.78099479e-01 -2.80527364e-01 5.61359714e-01 9 -4.61780545e+00 3.96506886e+00 -3.86642320e+00 | -4.61780545e+00 3.96506886e+00 -3.86642320e+00 10 1.58251982e+00 -6.48165714e-01 1.70049894e+00 | 1.58251982e+00 -6.48165714e-01 1.70049894e+00 11 -7.78831845e-01 2.49538133e+00 -1.55823702e+00 | -7.78831845e-01 2.49538133e+00 -1.55823702e+00 12 4.00850095e+01 2.93697643e+01 -1.36806344e+01 | 4.00850095e+01 2.93697643e+01 -1.36806344e+01 13 -7.01685074e+00 -6.47181844e+00 -1.37717053e+01 | -7.01685074e+00 -6.47181844e+00 -1.37717053e+01 14 5.35657800e+01 5.68609759e+01 -5.59350794e+01 | 5.35657800e+01 5.68609759e+01 -5.59350794e+01 15 3.33892235e-01 -2.57250059e+00 5.19697167e-01 | 3.33892235e-01 -2.57250059e+00 5.19697167e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.25076564e+00 -1.15350459e+00 -2.64095000e+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)) = 1106.53348592 V(r_1+c,...,r_N+c) = 1106.53348592 V(r_1,...,r_N) = 1106.53348592 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.66965401e+02 1.06912870e+02 7.48887652e+01 | 1.66965401e+02 1.06912870e+02 7.48887652e+01 1 -7.88383105e+02 1.03992735e+03 -9.07442498e+02 | -7.88383105e+02 1.03992735e+03 -9.07442498e+02 2 -1.30634928e+02 3.75081763e+01 2.30407780e+01 | -1.30634928e+02 3.75081763e+01 2.30407780e+01 3 -1.09930723e+03 9.50743175e+02 8.75175252e+02 | -1.09930723e+03 9.50743175e+02 8.75175252e+02 4 9.07989242e+02 -7.14274992e+02 9.38631725e+02 | 9.07989242e+02 -7.14274992e+02 9.38631725e+02 5 6.81607850e+02 -9.16163537e+02 -4.73904822e+02 | 6.81607850e+02 -9.16163537e+02 -4.73904822e+02 6 -4.38198001e+02 5.04025212e+02 1.12349998e+03 | -4.38198001e+02 5.04025212e+02 1.12349998e+03 7 -5.53077318e+02 -5.65787053e+02 4.90286817e+01 | -5.53077318e+02 -5.65787053e+02 4.90286817e+01 8 6.40305349e+02 6.50849737e+02 5.96579189e+02 | 6.40305349e+02 6.50849737e+02 5.96579189e+02 9 -5.31648040e+02 -5.89735036e+02 -7.65811833e+02 | -5.31648040e+02 -5.89735036e+02 -7.65811833e+02 10 -3.57053881e+01 1.93215270e+02 1.36083607e+02 | -3.57053881e+01 1.93215270e+02 1.36083607e+02 11 -2.51546687e+02 7.96799571e+01 -3.19247296e+02 | -2.51546687e+02 7.96799571e+01 -3.19247296e+02 12 3.04409781e+02 -1.77549066e+02 -1.38726553e+02 | 3.04409781e+02 -1.77549066e+02 -1.38726553e+02 13 6.82544562e+01 -2.53474551e+01 -1.34863994e+01 | 6.82544562e+01 -2.53474551e+01 -1.34863994e+01 14 1.16986719e+03 -5.25006418e+02 -1.13893525e+03 | 1.16986719e+03 -5.25006418e+02 -1.13893525e+03 15 -1.10898574e+02 -4.89981929e+01 -5.93733217e+01 | -1.10898574e+02 -4.89981929e+01 -5.93733217e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mt (Configuration in file "config-Mt.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.54669874e+00 1.79173999e+00 -4.16650618e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -31.3043847034 V(r_1+c,...,r_N+c) = -31.3043847034 V(r_1,...,r_N) = -31.3043847034 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.70156231e+00 -4.03898938e+00 -2.76088172e+00 | -2.70156231e+00 -4.03898938e+00 -2.76088172e+00 1 4.70297916e+01 -3.43027367e+01 -2.16236299e+00 | 4.70297916e+01 -3.43027367e+01 -2.16236299e+00 2 2.91372020e+01 6.93397982e+01 8.52225275e+01 | 2.91372020e+01 6.93397982e+01 8.52225275e+01 3 -5.47602596e+01 -4.67023419e+01 -7.41243764e+01 | -5.47602596e+01 -4.67023419e+01 -7.41243764e+01 4 -7.66610023e+00 5.14087351e+00 -3.75981933e+00 | -7.66610023e+00 5.14087351e+00 -3.75981933e+00 5 1.16791569e+02 -1.50961846e+02 5.92609612e+01 | 1.16791569e+02 -1.50961846e+02 5.92609612e+01 6 1.68647963e+02 2.82722297e+02 2.41525055e+02 | 1.68647963e+02 2.82722297e+02 2.41525055e+02 7 -2.24497152e+02 -2.41784970e+02 -2.03005543e+02 | -2.24497152e+02 -2.41784970e+02 -2.03005543e+02 8 1.73172758e+01 1.05889442e+01 2.55645043e+01 | 1.73172758e+01 1.05889442e+01 2.55645043e+01 9 2.54868474e+01 -7.06755810e+01 -7.46354264e+01 | 2.54868474e+01 -7.06755810e+01 -7.46354264e+01 10 -5.68881397e+01 6.05489017e+01 4.64183740e+01 | -5.68881397e+01 6.05489017e+01 4.64183740e+01 11 -1.09318543e+00 -1.10165651e+01 2.04138377e-01 | -1.09318543e+00 -1.10165651e+01 2.04138377e-01 12 6.68447656e+00 7.02234873e+00 1.78591561e+00 | 6.68447656e+00 7.02234873e+00 1.78591561e+00 13 -1.40555123e+00 -1.36779320e+00 -1.49036135e+00 | -1.40555123e+00 -1.36779320e+00 -1.49036135e+00 14 -6.82829613e+01 1.20092019e+02 -1.03205732e+02 | -6.82829613e+01 1.20092019e+02 -1.03205732e+02 15 6.19978638e+00 5.39564111e+00 5.16302704e+00 | 6.19978638e+00 5.39564111e+00 5.16302704e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = N (Configuration in file "config-N.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.39378516e+00 2.70067852e+00 7.95803277e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -17.858381094 V(r_1+c,...,r_N+c) = -17.858381094 V(r_1,...,r_N) = -17.858381094 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.91395788e+00 -1.75143583e+00 -1.89036632e+00 | -1.91395788e+00 -1.75143583e+00 -1.89036632e+00 1 1.67909110e+00 1.12432014e+00 -9.58787869e-01 | 1.67909110e+00 1.12432014e+00 -9.58787869e-01 2 4.05748932e-01 -1.27611474e+00 -1.14459120e+00 | 4.05748932e-01 -1.27611474e+00 -1.14459120e+00 3 1.67051708e+00 1.41919405e-01 -4.64004015e-01 | 1.67051708e+00 1.41919405e-01 -4.64004015e-01 4 -1.28560956e+00 7.42315676e-01 -1.04523258e+00 | -1.28560956e+00 7.42315676e-01 -1.04523258e+00 5 -4.87211347e-01 1.84339694e+00 -8.91502672e-01 | -4.87211347e-01 1.84339694e+00 -8.91502672e-01 6 6.57622179e-01 7.56199817e-01 -1.78600680e+00 | 6.57622179e-01 7.56199817e-01 -1.78600680e+00 7 9.12304360e-01 8.39500821e-01 -4.41522640e-01 | 9.12304360e-01 8.39500821e-01 -4.41522640e-01 8 -3.12975831e+00 -3.30777309e+00 1.21877171e+00 | -3.12975831e+00 -3.30777309e+00 1.21877171e+00 9 5.53005378e-01 -1.33082093e+00 4.25840792e+00 | 5.53005378e-01 -1.33082093e+00 4.25840792e+00 10 6.96129450e-01 -2.17466027e+00 4.93278121e-01 | 6.96129450e-01 -2.17466027e+00 4.93278121e-01 11 1.15195820e+00 -3.40455549e-01 1.13619359e+00 | 1.15195820e+00 -3.40455549e-01 1.13619359e+00 12 -3.73689982e+00 8.03549558e-01 -7.57968836e-01 | -3.73689982e+00 8.03549558e-01 -7.57968836e-01 13 -1.08759834e+00 3.38948007e+00 3.04833833e+00 | -1.08759834e+00 3.38948007e+00 3.04833833e+00 14 2.07264979e+00 -9.70611131e-01 -2.18333815e+00 | 2.07264979e+00 -9.70611131e-01 -2.18333815e+00 15 1.84200880e+00 1.51118912e+00 1.40833143e+00 | 1.84200880e+00 1.51118912e+00 1.40833143e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Na (Configuration in file "config-Na.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -4.79731540e-02 -2.21399920e+00 -2.22834255e+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)) = 429.934941645 V(r_1+c,...,r_N+c) = 429.934941645 V(r_1,...,r_N) = 429.934941645 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.29218372e+01 6.85404725e+01 5.84029273e+01 | 8.29218372e+01 6.85404725e+01 5.84029273e+01 1 2.16966869e+02 -1.14544946e+02 -3.40559821e+02 | 2.16966869e+02 -1.14544946e+02 -3.40559821e+02 2 -1.89512744e+02 2.36455875e+02 1.86020564e+02 | -1.89512744e+02 2.36455875e+02 1.86020564e+02 3 -9.24105798e+01 3.38189752e+01 -3.56455476e+01 | -9.24105798e+01 3.38189752e+01 -3.56455476e+01 4 6.54438821e+01 -6.06809633e+01 5.50011409e+01 | 6.54438821e+01 -6.06809633e+01 5.50011409e+01 5 4.22749664e+01 -9.63525654e+01 7.83325316e+01 | 4.22749664e+01 -9.63525654e+01 7.83325316e+01 6 -4.77111565e+01 -1.36180701e+02 1.85830178e+02 | -4.77111565e+01 -1.36180701e+02 1.85830178e+02 7 -5.15573493e+01 -5.14640594e+01 -1.76570801e+01 | -5.15573493e+01 -5.14640594e+01 -1.76570801e+01 8 4.46277995e+02 3.60549549e+02 3.20716131e+02 | 4.46277995e+02 3.60549549e+02 3.20716131e+02 9 -3.78528097e+02 -3.34731878e+02 -3.88398682e+02 | -3.78528097e+02 -3.34731878e+02 -3.88398682e+02 10 1.08243544e+02 2.25940119e+02 1.99981047e+02 | 1.08243544e+02 2.25940119e+02 1.99981047e+02 11 -1.96813131e+02 -1.28747820e+02 -2.55146574e+02 | -1.96813131e+02 -1.28747820e+02 -2.55146574e+02 12 1.05130319e+02 6.25241420e+01 6.48837776e+01 | 1.05130319e+02 6.25241420e+01 6.48837776e+01 13 -4.07189137e+01 -8.35194843e+01 -1.04221353e+02 | -4.07189137e+01 -8.35194843e+01 -1.04221353e+02 14 1.02613678e+02 1.86235451e+02 1.19911801e+02 | 1.02613678e+02 1.86235451e+02 1.19911801e+02 15 -1.72621120e+02 -1.67842166e+02 -1.27451040e+02 | -1.72621120e+02 -1.67842166e+02 -1.27451040e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nb (Configuration in file "config-Nb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.20929112e+00 -8.64214659e-01 -2.76773417e+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)) = 1435.1421276 V(r_1+c,...,r_N+c) = 1435.1421276 V(r_1,...,r_N) = 1435.1421276 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.54011322e+02 4.85833334e+02 5.15898546e+02 | 4.54011322e+02 4.85833334e+02 5.15898546e+02 1 -1.05865311e+03 -5.12244902e+02 -1.26191278e+02 | -1.05865311e+03 -5.12244902e+02 -1.26191278e+02 2 8.24024324e+01 3.78426496e+02 3.98225993e+02 | 8.24024324e+01 3.78426496e+02 3.98225993e+02 3 -8.66217990e+02 3.47293021e+02 5.05044502e+01 | -8.66217990e+02 3.47293021e+02 5.05044502e+01 4 9.94310310e+02 1.33074056e+02 9.94346592e+02 | 9.94310310e+02 1.33074056e+02 9.94346592e+02 5 9.17659622e+01 -1.39576833e+03 -4.37528627e+02 | 9.17659622e+01 -1.39576833e+03 -4.37528627e+02 6 -1.74562600e+02 9.43589939e+01 8.02534536e+02 | -1.74562600e+02 9.43589939e+01 8.02534536e+02 7 -2.87809225e+02 -2.88963610e+02 1.52735242e+02 | -2.87809225e+02 -2.88963610e+02 1.52735242e+02 8 7.48080922e+02 6.21394126e+02 -6.81748219e+02 | 7.48080922e+02 6.21394126e+02 -6.81748219e+02 9 2.18681196e+02 2.18039700e+02 -5.06049941e+02 | 2.18681196e+02 2.18039700e+02 -5.06049941e+02 10 4.12847278e+01 2.28812413e+02 3.71185166e+01 | 4.12847278e+01 2.28812413e+02 3.71185166e+01 11 -1.97831009e+02 3.44374553e+01 -1.73150456e+02 | -1.97831009e+02 3.44374553e+01 -1.73150456e+02 12 6.14380757e+02 3.56697075e+02 2.98367580e+02 | 6.14380757e+02 3.56697075e+02 2.98367580e+02 13 -3.11079606e+02 -6.03330141e+02 -5.44955809e+02 | -3.11079606e+02 -6.03330141e+02 -5.44955809e+02 14 -1.70072879e+02 1.26651226e+02 -4.72772277e+02 | -1.70072879e+02 1.26651226e+02 -4.72772277e+02 15 -1.78691214e+02 -2.24710912e+02 -3.07334850e+02 | -1.78691214e+02 -2.24710912e+02 -3.07334850e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nd (Configuration in file "config-Nd.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.36963819e+00 -1.67746886e+00 -1.20021560e+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)) = 10118.4446213 V(r_1+c,...,r_N+c) = 10118.4446213 V(r_1,...,r_N) = 10118.4446213 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.76724974e+02 3.58702879e+02 2.69848632e+02 | 2.76724974e+02 3.58702879e+02 2.69848632e+02 1 3.06108675e+03 8.53661177e+03 -7.73933750e+03 | 3.06108675e+03 8.53661177e+03 -7.73933750e+03 2 -1.02309963e+03 1.39581689e+03 9.78647672e+02 | -1.02309963e+03 1.39581689e+03 9.78647672e+02 3 -1.40973662e+03 2.38718737e+03 7.39974865e+02 | -1.40973662e+03 2.38718737e+03 7.39974865e+02 4 4.85358773e+03 -1.33339902e+03 2.83916642e+03 | 4.85358773e+03 -1.33339902e+03 2.83916642e+03 5 2.70389095e+03 -5.44851342e+03 -2.62880955e+03 | 2.70389095e+03 -5.44851342e+03 -2.62880955e+03 6 -8.74216874e+03 -4.04119257e+03 9.21342422e+03 | -8.74216874e+03 -4.04119257e+03 9.21342422e+03 7 -2.36052326e+03 -3.51055653e+03 1.87119262e+03 | -2.36052326e+03 -3.51055653e+03 1.87119262e+03 8 6.83843353e+02 1.19274161e+03 3.68370743e+02 | 6.83843353e+02 1.19274161e+03 3.68370743e+02 9 -1.28245589e+03 1.29561088e+03 -2.34010761e+03 | -1.28245589e+03 1.29561088e+03 -2.34010761e+03 10 1.07502017e+03 1.82894751e+03 1.18272225e+03 | 1.07502017e+03 1.82894751e+03 1.18272225e+03 11 -1.27916974e+03 -7.14746649e+02 -1.70942319e+03 | -1.27916974e+03 -7.14746649e+02 -1.70942319e+03 12 4.56598115e+03 1.26873135e+03 3.28218279e+03 | 4.56598115e+03 1.26873135e+03 3.28218279e+03 13 -8.83155733e+02 -4.84239394e+03 -4.50104494e+03 | -8.83155733e+02 -4.84239394e+03 -4.50104494e+03 14 9.38440161e+02 2.75971395e+03 -1.41499637e+02 | 9.38440161e+02 2.75971395e+03 -1.41499637e+02 15 -1.17826562e+03 -1.13326208e+03 -1.68530778e+03 | -1.17826562e+03 -1.13326208e+03 -1.68530778e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ne (Configuration in file "config-Ne.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.73557810e+00 2.10654886e+00 1.55557866e+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)) = 0.384394969982 V(r_1+c,...,r_N+c) = 0.384394969982 V(r_1,...,r_N) = 0.384394969982 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.60754673e-01 1.69334337e-01 -9.11550428e-02 | 7.60754673e-01 1.69334337e-01 -9.11550428e-02 1 -5.66332599e-01 5.65004613e-01 -4.90461256e-01 | -5.66332599e-01 5.65004613e-01 -4.90461256e-01 2 -7.65991211e-01 -1.94160473e-01 6.89395462e-02 | -7.65991211e-01 -1.94160473e-01 6.89395462e-02 3 -5.14591029e-01 -3.30283017e-01 6.56217889e-01 | -5.14591029e-01 -3.30283017e-01 6.56217889e-01 4 5.72741415e-01 -3.09473967e-01 5.33825609e-01 | 5.72741415e-01 -3.09473967e-01 5.33825609e-01 5 2.88968040e-02 -2.62430972e-01 5.65791426e-03 | 2.88968040e-02 -2.62430972e-01 5.65791426e-03 6 1.46552188e-02 3.62477705e-03 -1.78818435e-02 | 1.46552188e-02 3.62477705e-03 -1.78818435e-02 7 -1.20654834e-02 -4.56214808e-03 6.80194499e-02 | -1.20654834e-02 -4.56214808e-03 6.80194499e-02 8 -1.81385400e-02 -1.30077318e-02 4.31663322e-03 | -1.81385400e-02 -1.30077318e-02 4.31663322e-03 9 2.07369799e+00 -4.19490212e+00 -2.45918032e+00 | 2.07369799e+00 -4.19490212e+00 -2.45918032e+00 10 -1.52852763e+00 4.50979458e+00 1.85249357e+00 | -1.52852763e+00 4.50979458e+00 1.85249357e+00 11 6.57851364e-03 -1.55225700e-02 -1.37382500e-02 | 6.57851364e-03 -1.55225700e-02 -1.37382500e-02 12 2.09375751e-01 5.40976734e-01 2.94201500e-01 | 2.09375751e-01 5.40976734e-01 2.94201500e-01 13 -2.31430653e-01 -5.11023231e-01 -2.84361613e-01 | -2.31430653e-01 -5.11023231e-01 -2.84361613e-01 14 -4.76811840e-02 3.38228214e-02 -6.42531285e-02 | -4.76811840e-02 3.38228214e-02 -6.42531285e-02 15 1.80579620e-02 1.28083687e-02 -6.26406577e-02 | 1.80579620e-02 1.28083687e-02 -6.26406577e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nh (Configuration in file "config-Nh.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.44521796e+00 6.87508199e-01 1.84874174e+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)) = -7.81177769276 V(r_1+c,...,r_N+c) = -7.81177769276 V(r_1,...,r_N) = -7.81177769276 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.80126720e-01 1.46145540e-01 -1.93741504e-01 | -6.80126720e-01 1.46145540e-01 -1.93741504e-01 1 -1.34061690e+01 1.24026727e+01 -3.81661863e+00 | -1.34061690e+01 1.24026727e+01 -3.81661863e+00 2 1.12507793e+00 -8.02363430e-01 -3.81983317e-01 | 1.12507793e+00 -8.02363430e-01 -3.81983317e-01 3 -8.59879108e+00 -7.04460207e+00 8.59321895e+00 | -8.59879108e+00 -7.04460207e+00 8.59321895e+00 4 8.86835800e+00 -6.98271415e+00 1.04132440e+01 | 8.86835800e+00 -6.98271415e+00 1.04132440e+01 5 3.57514917e+00 -2.68287744e+00 -4.23289435e+00 | 3.57514917e+00 -2.68287744e+00 -4.23289435e+00 6 5.78094646e-01 6.55722249e+00 6.52852877e+00 | 5.78094646e-01 6.55722249e+00 6.52852877e+00 7 -3.53672354e+00 -2.58952741e+00 -3.14290661e+00 | -3.53672354e+00 -2.58952741e+00 -3.14290661e+00 8 -1.06473078e+00 -1.32267283e+00 4.40880754e-03 | -1.06473078e+00 -1.32267283e+00 4.40880754e-03 9 -2.82688807e+01 2.57602028e+01 -2.73028146e+01 | -2.82688807e+01 2.57602028e+01 -2.73028146e+01 10 7.60328807e+00 7.41011114e+00 -6.99279754e+00 | 7.60328807e+00 7.41011114e+00 -6.99279754e+00 11 -1.47232343e+01 1.55836365e+01 -1.18376488e+01 | -1.47232343e+01 1.55836365e+01 -1.18376488e+01 12 3.71310028e+01 -2.18940147e+01 2.69401298e+01 | 3.71310028e+01 -2.18940147e+01 2.69401298e+01 13 -5.37761531e+00 -5.69276855e+00 -3.91812106e+00 | -5.37761531e+00 -5.69276855e+00 -3.91812106e+00 14 1.76929771e+01 -1.33010722e+01 1.07697718e+01 | 1.76929771e+01 -1.33010722e+01 1.07697718e+01 15 -9.17676400e-01 -5.54737840e+00 -1.42977571e+00 | -9.17676400e-01 -5.54737840e+00 -1.42977571e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.26469947e+00 6.67259421e-01 -2.07256015e+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)) = -76.527035644 V(r_1+c,...,r_N+c) = -76.527035644 V(r_1,...,r_N) = -76.527035644 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.36588641e+00 -3.51854125e+00 -2.39132836e+00 | -2.36588641e+00 -3.51854125e+00 -2.39132836e+00 1 6.75511012e+00 3.35179246e+00 -3.24604313e+00 | 6.75511012e+00 3.35179246e+00 -3.24604313e+00 2 1.75075123e+00 -4.46848375e+00 -4.73826672e+00 | 1.75075123e+00 -4.46848375e+00 -4.73826672e+00 3 4.68112162e+00 -4.09041417e+00 -2.73453367e-01 | 4.68112162e+00 -4.09041417e+00 -2.73453367e-01 4 -4.28109303e+00 1.91365449e+00 -3.89218100e+00 | -4.28109303e+00 1.91365449e+00 -3.89218100e+00 5 -2.01031424e+00 6.99263027e+00 -2.04353381e+00 | -2.01031424e+00 6.99263027e+00 -2.04353381e+00 6 -3.36133899e+00 -3.25777462e+00 -1.48291671e+00 | -3.36133899e+00 -3.25777462e+00 -1.48291671e+00 7 4.65172746e+00 4.31922818e+00 -2.87438607e+00 | 4.65172746e+00 4.31922818e+00 -2.87438607e+00 8 -2.49595475e+00 -2.32104337e+00 4.39585959e+00 | -2.49595475e+00 -2.32104337e+00 4.39585959e+00 9 -3.97358327e+00 -4.27809913e+00 3.98181631e+00 | -3.97358327e+00 -4.27809913e+00 3.98181631e+00 10 2.38216519e+00 -2.95051300e+00 -2.09158311e+00 | 2.38216519e+00 -2.95051300e+00 -2.09158311e+00 11 3.99193887e+00 -2.12170436e+00 4.60385758e+00 | 3.99193887e+00 -2.12170436e+00 4.60385758e+00 12 -4.19073512e+00 4.53983713e+00 3.52820874e+00 | -4.19073512e+00 4.53983713e+00 3.52820874e+00 13 -1.54307444e+00 2.70755615e-01 5.20118751e-01 | -1.54307444e+00 2.70755615e-01 5.20118751e-01 14 -3.04561666e+00 1.76888405e+00 2.83410827e+00 | -3.04561666e+00 1.76888405e+00 2.83410827e+00 15 3.05478241e+00 3.84979146e+00 3.16972304e+00 | 3.05478241e+00 3.84979146e+00 3.16972304e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = No (Configuration in file "config-No.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.72908017e+00 1.42196620e+00 -6.32248321e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 405.334953622 V(r_1+c,...,r_N+c) = 405.334953622 V(r_1,...,r_N) = 405.334953622 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.25565802e+01 4.21711866e+01 1.61747087e+01 | 1.25565802e+01 4.21711866e+01 1.61747087e+01 1 -1.26996804e+02 1.45208119e+02 -1.91107089e+02 | -1.26996804e+02 1.45208119e+02 -1.91107089e+02 2 2.24983853e+02 3.39708591e+02 3.96123279e+02 | 2.24983853e+02 3.39708591e+02 3.96123279e+02 3 -5.40875288e+02 -4.51126395e+02 -8.83558285e+01 | -5.40875288e+02 -4.51126395e+02 -8.83558285e+01 4 2.33186677e+02 -1.07525147e+02 1.83304575e+02 | 2.33186677e+02 -1.07525147e+02 1.83304575e+02 5 1.77424699e+01 -5.09992656e+01 2.16384543e+01 | 1.77424699e+01 -5.09992656e+01 2.16384543e+01 6 -8.94017499e+01 -9.25855623e+01 1.28293993e+02 | -8.94017499e+01 -9.25855623e+01 1.28293993e+02 7 -8.10990965e+01 -8.13363152e+01 7.56834879e+01 | -8.10990965e+01 -8.13363152e+01 7.56834879e+01 8 1.26045423e+02 1.71474814e+02 1.66653011e+02 | 1.26045423e+02 1.71474814e+02 1.66653011e+02 9 -1.27950217e+02 -1.50784758e+02 -1.93759460e+02 | -1.27950217e+02 -1.50784758e+02 -1.93759460e+02 10 2.17245897e+02 2.58995064e+02 -2.43355890e+02 | 2.17245897e+02 2.58995064e+02 -2.43355890e+02 11 -1.64007168e+01 -1.28600196e+01 -2.32934869e+01 | -1.64007168e+01 -1.28600196e+01 -2.32934869e+01 12 1.04914611e+02 -6.74117345e+01 -1.21920944e+02 | 1.04914611e+02 -6.74117345e+01 -1.21920944e+02 13 1.30110599e+00 -5.29591288e+00 -6.35469020e+00 | 1.30110599e+00 -5.29591288e+00 -6.35469020e+00 14 6.49693576e+01 8.15063822e+01 -9.34419693e+01 | 6.49693576e+01 8.15063822e+01 -9.34419693e+01 15 -2.02221025e+01 -1.91390466e+01 -2.62821508e+01 | -2.02221025e+01 -1.91390466e+01 -2.62821508e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Np (Configuration in file "config-Np.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.65041403e-01 -1.81315985e+00 2.55182461e+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)) = 14178.4398225 V(r_1+c,...,r_N+c) = 14178.4398225 V(r_1,...,r_N) = 14178.4398225 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.46370752e+03 1.07891641e+03 1.25365640e+03 | 2.46370752e+03 1.07891641e+03 1.25365640e+03 1 4.00175840e+03 -5.99599417e+02 -1.91398100e+03 | 4.00175840e+03 -5.99599417e+02 -1.91398100e+03 2 -3.09815550e+03 3.56120725e+03 4.06017934e+03 | -3.09815550e+03 3.56120725e+03 4.06017934e+03 3 -1.00921381e+04 -6.44074954e+02 8.72384464e+03 | -1.00921381e+04 -6.44074954e+02 8.72384464e+03 4 5.47594899e+03 3.25454132e+03 6.07248704e+03 | 5.47594899e+03 3.25454132e+03 6.07248704e+03 5 -2.02475725e+03 -7.42943891e+03 -3.94565092e+03 | -2.02475725e+03 -7.42943891e+03 -3.94565092e+03 6 6.62178332e+02 1.36262326e+03 4.43782658e+03 | 6.62178332e+02 1.36262326e+03 4.43782658e+03 7 -2.01262896e+03 -2.31115225e+03 -1.36348147e+03 | -2.01262896e+03 -2.31115225e+03 -1.36348147e+03 8 2.30050445e+02 2.76094642e+02 -1.41406370e+02 | 2.30050445e+02 2.76094642e+02 -1.41406370e+02 9 2.79784126e+03 4.76568888e+03 -7.24702385e+03 | 2.79784126e+03 4.76568888e+03 -7.24702385e+03 10 2.00926307e+03 7.25970862e+03 -4.17150971e+03 | 2.00926307e+03 7.25970862e+03 -4.17150971e+03 11 -3.00374783e+03 1.04132176e+03 -3.21022954e+03 | -3.00374783e+03 1.04132176e+03 -3.21022954e+03 12 4.61393367e+03 3.25670288e+03 2.25479926e+03 | 4.61393367e+03 3.25670288e+03 2.25479926e+03 13 -2.22619908e+03 -3.98845698e+03 -2.65581599e+03 | -2.22619908e+03 -3.98845698e+03 -2.65581599e+03 14 8.88786546e+02 -9.81261573e+03 -1.48461684e+03 | 8.88786546e+02 -9.81261573e+03 -1.48461684e+03 15 -6.85841481e+02 -1.07146681e+03 -6.69077562e+02 | -6.85841481e+02 -1.07146681e+03 -6.69077562e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.77564326e-01 -1.30628881e+00 -2.81693917e+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)) = -8.12273789553 V(r_1+c,...,r_N+c) = -8.12273789553 V(r_1,...,r_N) = -8.12273789553 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.32465543e-01 -6.09377813e-01 -8.44998145e-01 | -5.32465543e-01 -6.09377813e-01 -8.44998145e-01 1 8.31934482e-01 7.89343758e-01 -3.36738554e-01 | 8.31934482e-01 7.89343758e-01 -3.36738554e-01 2 1.25238013e-01 -3.04675394e-01 -2.31857543e-01 | 1.25238013e-01 -3.04675394e-01 -2.31857543e-01 3 1.45519159e+00 -7.76788420e-01 -7.83902943e-01 | 1.45519159e+00 -7.76788420e-01 -7.83902943e-01 4 -2.95263602e-01 2.28128954e-01 -3.89401021e-01 | -2.95263602e-01 2.28128954e-01 -3.89401021e-01 5 -1.73533491e-02 5.98846176e-01 -2.83220448e-01 | -1.73533491e-02 5.98846176e-01 -2.83220448e-01 6 -8.92785973e-01 -6.86774512e-01 -1.27933080e+00 | -8.92785973e-01 -6.86774512e-01 -1.27933080e+00 7 1.13928995e+00 1.55101222e+00 3.18984309e-01 | 1.13928995e+00 1.55101222e+00 3.18984309e-01 8 -9.30016878e-01 -1.02250594e+00 8.10531992e-01 | -9.30016878e-01 -1.02250594e+00 8.10531992e-01 9 -1.43993230e+00 3.30738405e-01 1.58696690e+00 | -1.43993230e+00 3.30738405e-01 1.58696690e+00 10 -6.16884250e-01 -3.17521023e+00 -1.75677009e+00 | -6.16884250e-01 -3.17521023e+00 -1.75677009e+00 11 2.69790006e+00 6.84598461e-01 2.50985493e+00 | 2.69790006e+00 6.84598461e-01 2.50985493e+00 12 -1.30322297e+00 -5.10497488e-01 -3.39521652e-01 | -1.30322297e+00 -5.10497488e-01 -3.39521652e-01 13 5.16868060e-01 1.01610360e+00 1.03850838e+00 | 5.16868060e-01 1.01610360e+00 1.03850838e+00 14 -1.04644369e+00 1.47387099e+00 -3.26559223e-01 | -1.04644369e+00 1.47387099e+00 -3.26559223e-01 15 3.07946397e-01 4.13187235e-01 3.07453918e-01 | 3.07946397e-01 4.13187235e-01 3.07453918e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Og (Configuration in file "config-Og.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.56499686e+00 -1.67027477e+00 -2.15187626e+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)) = 2.99403999424 V(r_1+c,...,r_N+c) = 2.99403999424 V(r_1,...,r_N) = 2.99403999424 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.30495796e+00 1.19741028e+00 2.12949190e+00 | 1.30495796e+00 1.19741028e+00 2.12949190e+00 1 -4.90442234e-01 -1.76266108e+00 1.85487058e+00 | -4.90442234e-01 -1.76266108e+00 1.85487058e+00 2 -8.27846039e-01 8.75758789e-01 9.22759528e-01 | -8.27846039e-01 8.75758789e-01 9.22759528e-01 3 -3.24290645e+00 2.33139868e+00 -4.60673131e-01 | -3.24290645e+00 2.33139868e+00 -4.60673131e-01 4 1.21564818e+00 8.51928808e-01 1.56881654e+00 | 1.21564818e+00 8.51928808e-01 1.56881654e+00 5 -1.39512243e+00 -2.10315642e+00 -1.97161399e-01 | -1.39512243e+00 -2.10315642e+00 -1.97161399e-01 6 1.60338480e+00 -1.17281401e+00 2.44546532e+00 | 1.60338480e+00 -1.17281401e+00 2.44546532e+00 7 -5.32478607e-01 -7.94791787e-01 -6.82964157e-02 | -5.32478607e-01 -7.94791787e-01 -6.82964157e-02 8 1.68441042e+00 1.93932769e+00 -2.45263983e+00 | 1.68441042e+00 1.93932769e+00 -2.45263983e+00 9 6.87984807e-01 4.56186260e-01 -1.37922944e+00 | 6.87984807e-01 4.56186260e-01 -1.37922944e+00 10 -4.71606135e-01 9.06133941e-01 -2.49963183e-01 | -4.71606135e-01 9.06133941e-01 -2.49963183e-01 11 -5.73814526e-01 2.81755980e-01 -5.60478085e-01 | -5.73814526e-01 2.81755980e-01 -5.60478085e-01 12 1.76413587e+00 2.28806035e-01 -9.62098007e-01 | 1.76413587e+00 2.28806035e-01 -9.62098007e-01 13 -1.53710460e-01 -5.34137226e-01 -6.35544167e-01 | -1.53710460e-01 -5.34137226e-01 -6.35544167e-01 14 -5.17417060e-01 -2.54835048e+00 -1.70865551e+00 | -5.17417060e-01 -2.54835048e+00 -1.70865551e+00 15 -5.51780960e-02 -1.52795472e-01 -2.46664694e-01 | -5.51780960e-02 -1.52795472e-01 -2.46664694e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Os (Configuration in file "config-Os.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.45328756e+00 -2.18289809e+00 -1.72988889e+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)) = 261.962331029 V(r_1+c,...,r_N+c) = 261.962331029 V(r_1,...,r_N) = 261.962331029 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.90813276e+00 2.64222945e+01 1.78458306e+00 | 4.90813276e+00 2.64222945e+01 1.78458306e+00 1 2.43993916e+02 5.50722147e+02 -3.00609828e+02 | 2.43993916e+02 5.50722147e+02 -3.00609828e+02 2 1.76144682e+02 2.58902019e+02 2.92152265e+02 | 1.76144682e+02 2.58902019e+02 2.92152265e+02 3 -2.53872637e+02 -2.60145776e+02 -1.68680969e+02 | -2.53872637e+02 -2.60145776e+02 -1.68680969e+02 4 2.13883669e+02 -1.07832285e+02 1.92602144e+02 | 2.13883669e+02 -1.07832285e+02 1.92602144e+02 5 -4.00187269e+02 -5.56846216e+02 5.88191342e+02 | -4.00187269e+02 -5.56846216e+02 5.88191342e+02 6 -2.90727733e+02 -2.59517815e+02 3.52601952e+02 | -2.90727733e+02 -2.59517815e+02 3.52601952e+02 7 -1.62111567e+02 -1.19094730e+02 1.01969310e+02 | -1.62111567e+02 -1.19094730e+02 1.01969310e+02 8 1.88013927e+02 1.95850736e+02 1.97957325e+02 | 1.88013927e+02 1.95850736e+02 1.97957325e+02 9 -1.88406931e+02 -1.84053061e+02 -2.18060264e+02 | -1.88406931e+02 -1.84053061e+02 -2.18060264e+02 10 4.10646738e+01 4.59369624e+01 -9.62877335e+01 | 4.10646738e+01 4.59369624e+01 -9.62877335e+01 11 5.09603145e+00 -6.50951616e+00 1.29344262e+00 | 5.09603145e+00 -6.50951616e+00 1.29344262e+00 12 4.81981231e+02 4.64529087e+02 -5.52033490e+02 | 4.81981231e+02 4.64529087e+02 -5.52033490e+02 13 2.71651862e+01 -8.95592951e+01 -8.69892426e+01 | 2.71651862e+01 -8.95592951e+01 -8.69892426e+01 14 -8.22316842e+01 3.60293779e+01 -2.98946125e+02 | -8.22316842e+01 3.60293779e+01 -2.98946125e+02 15 -4.71362769e+00 5.16607105e+00 -6.94471262e+00 | -4.71362769e+00 5.16607105e+00 -6.94471262e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = P (Configuration in file "config-P.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.59408794e+00 -1.16438520e+00 1.33585900e+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)) = -105.73295526 V(r_1+c,...,r_N+c) = -105.73295526 V(r_1,...,r_N) = -105.73295526 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.26545849e+00 -4.98423815e+00 -6.13030796e+00 | -5.26545849e+00 -4.98423815e+00 -6.13030796e+00 1 -5.38046001e+00 -1.75472184e+00 -2.25099754e+00 | -5.38046001e+00 -1.75472184e+00 -2.25099754e+00 2 5.13410639e+00 -9.20300982e+00 -1.05943809e+01 | 5.13410639e+00 -9.20300982e+00 -1.05943809e+01 3 1.41680668e+01 -2.13605344e+00 -1.85343951e+00 | 1.41680668e+01 -2.13605344e+00 -1.85343951e+00 4 -6.24296946e+00 2.12303221e+00 -6.59692350e+00 | -6.24296946e+00 2.12303221e+00 -6.59692350e+00 5 -3.70702599e+00 1.25222023e+01 -2.90404089e+00 | -3.70702599e+00 1.25222023e+01 -2.90404089e+00 6 1.28327948e+00 4.92006021e+00 -1.37169177e+01 | 1.28327948e+00 4.92006021e+00 -1.37169177e+01 7 8.18041596e+00 9.87268784e+00 -3.59592089e+00 | 8.18041596e+00 9.87268784e+00 -3.59592089e+00 8 -6.70345847e+00 -7.56958401e+00 5.28720469e+00 | -6.70345847e+00 -7.56958401e+00 5.28720469e+00 9 -2.95221036e+00 -7.18801181e+00 1.20108217e+01 | -2.95221036e+00 -7.18801181e+00 1.20108217e+01 10 2.15025005e+00 -1.30849499e+01 4.34239044e+00 | 2.15025005e+00 -1.30849499e+01 4.34239044e+00 11 7.25010481e+00 -2.42753048e+00 8.05490093e+00 | 7.25010481e+00 -2.42753048e+00 8.05490093e+00 12 -1.32965562e+01 3.14481554e+00 1.55267658e+00 | -1.32965562e+01 3.14481554e+00 1.55267658e+00 13 -3.27433077e+00 8.85079248e+00 9.16418238e+00 | -3.27433077e+00 8.85079248e+00 9.16418238e+00 14 2.72233914e+00 1.78878037e+00 2.08941857e+00 | 2.72233914e+00 1.78878037e+00 2.08941857e+00 15 5.93390711e+00 5.12572852e+00 5.14133368e+00 | 5.93390711e+00 5.12572852e+00 5.14133368e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pa (Configuration in file "config-Pa.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.59738910e+00 -1.31309008e+00 -1.18278006e+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)) = 9496.29578964 V(r_1+c,...,r_N+c) = 9496.29578964 V(r_1,...,r_N) = 9496.29578964 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.02849115e+02 7.58309239e+02 7.22699339e+02 | 6.02849115e+02 7.58309239e+02 7.22699339e+02 1 -5.60417049e+00 -2.84517850e+03 9.91582218e+02 | -5.60417049e+00 -2.84517850e+03 9.91582218e+02 2 1.56199220e+03 4.78681899e+03 5.03008351e+03 | 1.56199220e+03 4.78681899e+03 5.03008351e+03 3 -4.56074582e+03 -3.26598228e+03 -2.25433545e+03 | -4.56074582e+03 -3.26598228e+03 -2.25433545e+03 4 1.01967852e+03 -1.19651197e+02 1.11495202e+03 | 1.01967852e+03 -1.19651197e+02 1.11495202e+03 5 -2.79079976e+03 -5.97383925e+03 2.15943016e+03 | -2.79079976e+03 -5.97383925e+03 2.15943016e+03 6 -1.48037803e+03 4.55338956e+02 2.43114052e+03 | -1.48037803e+03 4.55338956e+02 2.43114052e+03 7 -1.05346310e+03 -8.87286315e+02 8.34632793e+02 | -1.05346310e+03 -8.87286315e+02 8.34632793e+02 8 4.79613989e+03 4.51067512e+03 7.27151061e+02 | 4.79613989e+03 4.51067512e+03 7.27151061e+02 9 -1.40894074e+03 -1.72322808e+03 -3.83520360e+03 | -1.40894074e+03 -1.72322808e+03 -3.83520360e+03 10 8.98699391e+02 3.28662494e+03 6.31159577e+02 | 8.98699391e+02 3.28662494e+03 6.31159577e+02 11 -2.23690525e+03 -8.45071457e+02 -2.40267171e+03 | -2.23690525e+03 -8.45071457e+02 -2.40267171e+03 12 5.00990216e+03 3.57258630e+03 -3.77266985e+03 | 5.00990216e+03 3.57258630e+03 -3.77266985e+03 13 1.43940734e+02 -4.93780928e+02 -6.87264442e+02 | 1.43940734e+02 -4.93780928e+02 -6.87264442e+02 14 2.36455192e+03 1.28070867e+03 1.49876897e+03 | 2.36455192e+03 1.28070867e+03 1.49876897e+03 15 -2.86091706e+03 -2.49704422e+03 -3.18945510e+03 | -2.86091706e+03 -2.49704422e+03 -3.18945510e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pb (Configuration in file "config-Pb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.33394955e+00 1.66787797e+00 -1.28080715e+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)) = 153.84275329 V(r_1+c,...,r_N+c) = 153.84275329 V(r_1,...,r_N) = 153.84275329 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.58883512e+00 7.17380554e+00 8.01294416e+00 | 6.58883512e+00 7.17380554e+00 8.01294416e+00 1 -6.82314057e+01 6.71258392e+01 -4.47644116e+01 | -6.82314057e+01 6.71258392e+01 -4.47644116e+01 2 -8.22561795e+00 1.98194429e+01 2.59053998e+01 | -8.22561795e+00 1.98194429e+01 2.59053998e+01 3 -2.12877948e+02 -2.24624625e+02 1.56291658e+02 | -2.12877948e+02 -2.24624625e+02 1.56291658e+02 4 9.01838292e+01 -8.71056648e+00 1.36044891e+02 | 9.01838292e+01 -8.71056648e+00 1.36044891e+02 5 -9.57434204e+01 -1.48792580e+02 -8.45326111e+00 | -9.57434204e+01 -1.48792580e+02 -8.45326111e+00 6 8.59224679e+01 9.06959583e+01 1.34720786e+02 | 8.59224679e+01 9.06959583e+01 1.34720786e+02 7 -9.69699927e+01 -1.03693246e+02 -1.18350981e+02 | -9.69699927e+01 -1.03693246e+02 -1.18350981e+02 8 2.28015013e+00 5.04248866e+00 -4.00679731e+00 | 2.28015013e+00 5.04248866e+00 -4.00679731e+00 9 -2.45105323e+01 4.71506902e+01 -4.68309211e+01 | -2.45105323e+01 4.71506902e+01 -4.68309211e+01 10 2.07668936e+02 2.22318432e+02 -1.59246243e+02 | 2.07668936e+02 2.22318432e+02 -1.59246243e+02 11 -4.38653492e+01 4.66555634e+01 -4.51760665e+01 | -4.38653492e+01 4.66555634e+01 -4.51760665e+01 12 1.31582703e+02 6.10373025e+01 -3.21711303e+01 | 1.31582703e+02 6.10373025e+01 -3.21711303e+01 13 -7.09373775e+00 -4.42533644e+01 -3.81715594e+01 | -7.09373775e+00 -4.42533644e+01 -3.81715594e+01 14 1.26596382e+02 6.17209172e+01 1.20156468e+02 | 1.26596382e+02 6.17209172e+01 1.20156468e+02 15 -9.33052988e+01 -9.86660585e+01 -8.39607753e+01 | -9.33052988e+01 -9.86660585e+01 -8.39607753e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -4.49918107e-01 -6.88530661e-01 -3.03201313e+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)) = 43.7469204349 V(r_1+c,...,r_N+c) = 43.7469204349 V(r_1,...,r_N) = 43.7469204349 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.03908825e-01 -3.57642149e-01 -1.27810209e-01 | -1.03908825e-01 -3.57642149e-01 -1.27810209e-01 1 3.84775634e+01 -3.87339276e+01 -2.96974888e+01 | 3.84775634e+01 -3.87339276e+01 -2.96974888e+01 2 5.30727675e+01 1.23492255e+02 1.10917011e+02 | 5.30727675e+01 1.23492255e+02 1.10917011e+02 3 -1.45348007e+02 -9.16632354e+01 -5.74052585e+01 | -1.45348007e+02 -9.16632354e+01 -5.74052585e+01 4 5.76665602e+01 6.43572563e+01 8.35664949e+01 | 5.76665602e+01 6.43572563e+01 8.35664949e+01 5 -6.44969792e+01 -6.71253260e+01 -8.47250375e+01 | -6.44969792e+01 -6.71253260e+01 -8.47250375e+01 6 2.96080737e+01 -3.04110058e+01 3.59270582e+01 | 2.96080737e+01 -3.04110058e+01 3.59270582e+01 7 -4.18376218e+00 -4.98331598e+00 -6.19127933e+00 | -4.18376218e+00 -4.98331598e+00 -6.19127933e+00 8 5.16751504e+00 8.70837231e+00 6.73891540e+00 | 5.16751504e+00 8.70837231e+00 6.73891540e+00 9 -1.98144692e+01 -2.09534263e+00 -1.58225422e+01 | -1.98144692e+01 -2.09534263e+00 -1.58225422e+01 10 9.63494389e+01 1.19726022e+02 5.26781305e+01 | 9.63494389e+01 1.19726022e+02 5.26781305e+01 11 -7.38089505e+01 -7.49751421e+01 -1.08745687e+02 | -7.38089505e+01 -7.49751421e+01 -1.08745687e+02 12 2.22391916e+01 -8.27568533e+00 2.60883783e+00 | 2.22391916e+01 -8.27568533e+00 2.60883783e+00 13 4.16619493e+01 -3.48286551e+01 -3.74628588e+01 | 4.16619493e+01 -3.48286551e+01 -3.74628588e+01 14 1.77118535e+01 7.66429746e+01 9.79954291e+01 | 1.77118535e+01 7.66429746e+01 9.79954291e+01 15 -5.41988367e+01 -3.94776018e+01 -5.02539143e+01 | -5.41988367e+01 -3.94776018e+01 -5.02539143e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pm (Configuration in file "config-Pm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.78145739e+00 -1.45963491e+00 -5.06470042e-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)) = 12457.7036326 V(r_1+c,...,r_N+c) = 12457.7036326 V(r_1,...,r_N) = 12457.7036326 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.11328251e+02 9.68726544e+02 3.97333171e+02 | 6.11328251e+02 9.68726544e+02 3.97333171e+02 1 2.68811772e+03 1.62571143e+03 1.78154833e+03 | 2.68811772e+03 1.62571143e+03 1.78154833e+03 2 -3.13003106e+02 8.29279648e+02 1.14055326e+03 | -3.13003106e+02 8.29279648e+02 1.14055326e+03 3 -6.54210294e+03 1.23652354e+03 4.93186371e+03 | -6.54210294e+03 1.23652354e+03 4.93186371e+03 4 1.77517144e+03 -9.96481872e+02 1.38205643e+03 | 1.77517144e+03 -9.96481872e+02 1.38205643e+03 5 3.16043709e+03 -6.53550974e+03 5.79845469e+01 | 3.16043709e+03 -6.53550974e+03 5.79845469e+01 6 -2.40368254e+03 1.93006643e+03 5.40938953e+03 | -2.40368254e+03 1.93006643e+03 5.40938953e+03 7 -2.00801829e+03 -1.70147772e+03 5.08615518e+02 | -2.00801829e+03 -1.70147772e+03 5.08615518e+02 8 2.52956756e+03 2.35565112e+03 7.72729407e+02 | 2.52956756e+03 2.35565112e+03 7.72729407e+02 9 -1.29247026e+03 9.43950842e+02 -5.58210212e+03 | -1.29247026e+03 9.43950842e+02 -5.58210212e+03 10 3.49457083e+02 5.51713263e+03 -2.25771760e+03 | 3.49457083e+02 5.51713263e+03 -2.25771760e+03 11 -3.26628893e+03 2.68344300e+03 -4.12310279e+03 | -3.26628893e+03 2.68344300e+03 -4.12310279e+03 12 6.00100234e+03 6.66096263e+02 1.36572116e+03 | 6.00100234e+03 6.66096263e+02 1.36572116e+03 13 -1.60064455e+03 -2.60658673e+03 -2.68784315e+03 | -1.60064455e+03 -2.60658673e+03 -2.68784315e+03 14 1.01113743e+03 -5.84967775e+03 -2.40582606e+03 | 1.01113743e+03 -5.84967775e+03 -2.40582606e+03 15 -7.00008300e+02 -1.06684765e+03 -6.91203346e+02 | -7.00008300e+02 -1.06684765e+03 -6.91203346e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Po (Configuration in file "config-Po.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.77692623e+00 -4.15246259e-01 1.40920391e+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)) = 91.1945227172 V(r_1+c,...,r_N+c) = 91.1945227172 V(r_1,...,r_N) = 91.1945227172 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.00106743e+00 -1.97539575e+00 -2.23687681e+00 | -2.00106743e+00 -1.97539575e+00 -2.23687681e+00 1 2.24423402e+02 -1.42666007e+01 -3.14111044e+01 | 2.24423402e+02 -1.42666007e+01 -3.14111044e+01 2 -9.69045448e+01 1.00803683e+02 1.81406665e+02 | -9.69045448e+01 1.00803683e+02 1.81406665e+02 3 -8.68933258e+01 -3.70369464e+01 3.93505685e+01 | -8.68933258e+01 -3.70369464e+01 3.93505685e+01 4 -4.09201541e+00 2.10316119e+00 -2.82545014e+00 | -4.09201541e+00 2.10316119e+00 -2.82545014e+00 5 2.99534220e+01 -4.50669793e+01 3.57214352e+01 | 2.99534220e+01 -4.50669793e+01 3.57214352e+01 6 -3.61688053e-01 5.90942347e+00 4.52646146e+00 | -3.61688053e-01 5.90942347e+00 4.52646146e+00 7 5.05309791e-01 1.14514710e+00 -2.96031518e+00 | 5.05309791e-01 1.14514710e+00 -2.96031518e+00 8 3.27509811e+02 3.85078098e+02 3.40283716e+02 | 3.27509811e+02 3.85078098e+02 3.40283716e+02 9 -3.58930426e+02 -3.32021671e+02 -3.80943975e+02 | -3.58930426e+02 -3.32021671e+02 -3.80943975e+02 10 4.07145563e+01 9.43259689e+01 -3.67979713e+01 | 4.07145563e+01 9.43259689e+01 -3.67979713e+01 11 -2.84971572e+01 -2.54551036e+01 -4.68584386e+01 | -2.84971572e+01 -2.54551036e+01 -4.68584386e+01 12 5.02871874e+01 -2.82603445e+01 4.87897051e+01 | 5.02871874e+01 -2.82603445e+01 4.87897051e+01 13 -1.21644934e+01 -1.58126137e+01 -2.89217961e+01 | -1.21644934e+01 -1.58126137e+01 -2.89217961e+01 14 -8.37498852e+01 -8.95298782e+01 -1.15769742e+02 | -8.37498852e+01 -8.95298782e+01 -1.15769742e+02 15 2.00915262e-01 6.00511884e-02 -1.35288215e+00 | 2.00915262e-01 6.00511884e-02 -1.35288215e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pr (Configuration in file "config-Pr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.00335886e+00 7.52250492e-01 -2.30006019e+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)) = 14571.2408007 V(r_1+c,...,r_N+c) = 14571.2408007 V(r_1,...,r_N) = 14571.2408007 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.96819840e+03 2.05202715e+03 1.20364222e+03 | 1.96819840e+03 2.05202715e+03 1.20364222e+03 1 5.87163125e+03 -9.64812588e+02 7.23295304e+02 | 5.87163125e+03 -9.64812588e+02 7.23295304e+02 2 -3.05551000e+03 4.10031103e+03 3.83928317e+03 | -3.05551000e+03 4.10031103e+03 3.83928317e+03 3 -9.99527646e+03 -7.16518939e+03 7.51763284e+03 | -9.99527646e+03 -7.16518939e+03 7.51763284e+03 4 1.57899016e+03 -2.48988322e+03 1.37612728e+03 | 1.57899016e+03 -2.48988322e+03 1.37612728e+03 5 5.12661538e+03 -9.23314435e+03 5.51966641e+03 | 5.12661538e+03 -9.23314435e+03 5.51966641e+03 6 -1.30248287e+03 1.61878925e+01 2.46317938e+03 | -1.30248287e+03 1.61878925e+01 2.46317938e+03 7 -2.73151069e+03 -1.79110297e+03 2.58992250e+03 | -2.73151069e+03 -1.79110297e+03 2.58992250e+03 8 5.18367636e+02 4.68231891e+02 -9.62564732e+02 | 5.18367636e+02 4.68231891e+02 -9.62564732e+02 9 5.48486787e+02 1.04053661e+03 -8.24927928e+02 | 5.48486787e+02 1.04053661e+03 -8.24927928e+02 10 7.24759170e+03 1.18847106e+04 -8.31382359e+03 | 7.24759170e+03 1.18847106e+04 -8.31382359e+03 11 -1.73595974e+03 -1.02428122e+03 -2.48614636e+03 | -1.73595974e+03 -1.02428122e+03 -2.48614636e+03 12 3.63005564e+03 1.76670469e+03 5.80837472e+02 | 3.63005564e+03 1.76670469e+03 5.80837472e+02 13 1.31327171e+03 -3.80844455e+03 -5.00505472e+03 | 1.31327171e+03 -3.80844455e+03 -5.00505472e+03 14 -6.96352301e+03 6.60940520e+03 -4.92458819e+03 | -6.96352301e+03 6.60940520e+03 -4.92458819e+03 15 -2.01894589e+03 -1.46125683e+03 -3.29648106e+03 | -2.01894589e+03 -1.46125683e+03 -3.29648106e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pt (Configuration in file "config-Pt.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.76688419e+00 3.86943298e-01 2.56865715e+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)) = 389.486101684 V(r_1+c,...,r_N+c) = 389.486101684 V(r_1,...,r_N) = 389.486101684 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.11230868e+00 -5.30583302e+00 -3.50850267e+00 | -5.11230868e+00 -5.30583302e+00 -3.50850267e+00 1 2.79830400e+02 -2.40474025e+02 -5.78454676e+01 | 2.79830400e+02 -2.40474025e+02 -5.78454676e+01 2 -1.05920952e+02 3.14815736e+02 2.57723948e+02 | -1.05920952e+02 3.14815736e+02 2.57723948e+02 3 -5.16404572e+02 2.99214563e+02 -3.56265105e+02 | -5.16404572e+02 2.99214563e+02 -3.56265105e+02 4 1.18967449e+03 1.06449538e+03 1.42509138e+03 | 1.18967449e+03 1.06449538e+03 1.42509138e+03 5 -1.19883214e+03 -1.07493438e+03 -1.42127162e+03 | -1.19883214e+03 -1.07493438e+03 -1.42127162e+03 6 4.33176271e+02 -3.85458285e+02 3.67581353e+02 | 4.33176271e+02 -3.85458285e+02 3.67581353e+02 7 -1.72707163e+01 -5.33641055e+01 -1.41312186e+01 | -1.72707163e+01 -5.33641055e+01 -1.41312186e+01 8 -5.05170498e+00 -3.31923122e+00 1.07946319e-01 | -5.05170498e+00 -3.31923122e+00 1.07946319e-01 9 5.19836604e+01 -1.09357641e+01 -5.39617763e+01 | 5.19836604e+01 -1.09357641e+01 -5.39617763e+01 10 -1.16037682e+02 1.63466452e+02 -8.71275419e+01 | -1.16037682e+02 1.63466452e+02 -8.71275419e+01 11 -3.74511960e+01 2.33661674e+01 -1.79115684e+01 | -3.74511960e+01 2.33661674e+01 -1.79115684e+01 12 6.67687938e+01 -2.39911229e+01 -5.07102939e+01 | 6.67687938e+01 -2.39911229e+01 -5.07102939e+01 13 -8.81019678e+00 -4.46835383e-01 4.34730644e-01 | -8.81019678e+00 -4.46835383e-01 4.34730644e-01 14 1.21221155e+02 7.43059845e+01 1.28899431e+02 | 1.21221155e+02 7.43059845e+01 1.28899431e+02 15 -1.31763311e+02 -1.41434703e+02 -1.17105693e+02 | -1.31763311e+02 -1.41434703e+02 -1.17105693e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pu (Configuration in file "config-Pu.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.91797592e+00 1.58239853e+00 1.92015303e+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)) = 1208.33262273 V(r_1+c,...,r_N+c) = 1208.33262273 V(r_1,...,r_N) = 1208.33262273 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.63447689e+02 1.77031158e+02 1.71441857e+02 | 3.63447689e+02 1.77031158e+02 1.71441857e+02 1 -7.00088919e+02 5.71495635e+02 -4.96733064e+02 | -7.00088919e+02 5.71495635e+02 -4.96733064e+02 2 -3.14301366e+02 1.65874296e+02 1.37563348e+02 | -3.14301366e+02 1.65874296e+02 1.37563348e+02 3 -2.58756888e+02 1.44666710e+02 1.65561464e+02 | -2.58756888e+02 1.44666710e+02 1.65561464e+02 4 6.61450700e+02 -5.83964097e+02 8.12920477e+02 | 6.61450700e+02 -5.83964097e+02 8.12920477e+02 5 -2.51986113e+01 -1.89293957e+02 -6.43133777e-02 | -2.51986113e+01 -1.89293957e+02 -6.43133777e-02 6 6.78204163e-01 -5.74792002e+01 4.09687251e+02 | 6.78204163e-01 -5.74792002e+01 4.09687251e+02 7 -8.60448069e+02 -7.84647228e+02 6.06623230e+02 | -8.60448069e+02 -7.84647228e+02 6.06623230e+02 8 1.57228979e+02 2.46960322e+02 -4.62145801e+01 | 1.57228979e+02 2.46960322e+02 -4.62145801e+01 9 -1.37093529e+01 -2.88632162e+01 -1.25337707e+02 | -1.37093529e+01 -2.88632162e+01 -1.25337707e+02 10 -8.72992205e+01 2.79530869e+02 -1.50740119e+02 | -8.72992205e+01 2.79530869e+02 -1.50740119e+02 11 -2.58631737e+02 2.43448006e+02 -3.92776095e+02 | -2.58631737e+02 2.43448006e+02 -3.92776095e+02 12 4.18899567e+02 -3.50846325e+02 -3.34450431e+02 | 4.18899567e+02 -3.50846325e+02 -3.34450431e+02 13 7.22258330e+00 -3.92369553e+01 -6.00095013e+01 | 7.22258330e+00 -3.92369553e+01 -6.00095013e+01 14 1.00927360e+03 3.36103506e+02 -5.63296777e+02 | 1.00927360e+03 3.36103506e+02 -5.63296777e+02 15 -9.97671638e+01 -1.30779523e+02 -1.34175039e+02 | -9.97671638e+01 -1.30779523e+02 -1.34175039e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ra (Configuration in file "config-Ra.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.18833341e+00 -1.75652480e+00 -1.41259405e+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)) = 67409.7699407 V(r_1+c,...,r_N+c) = 67409.7699407 V(r_1,...,r_N) = 67409.7699407 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 9.15010743e+03 3.43103056e+04 3.01845941e+03 | 9.15010743e+03 3.43103056e+04 3.01845941e+03 1 6.03515192e+04 7.24647603e+04 -5.50544400e+04 | 6.03515192e+04 7.24647603e+04 -5.50544400e+04 2 -4.21193415e+03 8.86622800e+03 5.96635689e+03 | -4.21193415e+03 8.86622800e+03 5.96635689e+03 3 -6.04298767e+03 1.36363736e+03 2.93026048e+03 | -6.04298767e+03 1.36363736e+03 2.93026048e+03 4 1.19750719e+04 -3.85999421e+04 1.33303653e+04 | 1.19750719e+04 -3.85999421e+04 1.33303653e+04 5 -2.44729556e+03 -8.66664824e+03 4.62496301e+03 | -2.44729556e+03 -8.66664824e+03 4.62496301e+03 6 -5.63007126e+04 -5.77856542e+04 7.14043948e+04 | -5.63007126e+04 -5.77856542e+04 7.14043948e+04 7 -2.72205516e+03 -2.52844218e+03 8.30335904e+03 | -2.72205516e+03 -2.52844218e+03 8.30335904e+03 8 4.70097994e+03 4.73089829e+03 5.08217821e+02 | 4.70097994e+03 4.73089829e+03 5.08217821e+02 9 6.16868516e+03 -1.12396330e+03 -1.67019641e+04 | 6.16868516e+03 -1.12396330e+03 -1.67019641e+04 10 -7.87826019e+03 1.59666352e+04 5.55083224e+03 | -7.87826019e+03 1.59666352e+04 5.55083224e+03 11 -9.13696054e+03 5.15507162e+03 -8.98925201e+03 | -9.13696054e+03 5.15507162e+03 -8.98925201e+03 12 2.21152927e+04 7.54869016e+03 6.48497256e+03 | 2.21152927e+04 7.54869016e+03 6.48497256e+03 13 -1.66137208e+03 -1.64659316e+04 -1.80917159e+04 | -1.66137208e+03 -1.64659316e+04 -1.80917159e+04 14 -1.41171276e+04 -1.42899642e+04 -1.21775212e+04 | -1.41171276e+04 -1.42899642e+04 -1.21775212e+04 15 -9.94295080e+03 -1.09456808e+04 -1.11072884e+04 | -9.94295080e+03 -1.09456808e+04 -1.11072884e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rb (Configuration in file "config-Rb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.86701165e-01 -3.08731614e+00 3.18127963e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 21230.2798324 V(r_1+c,...,r_N+c) = 21230.2798324 V(r_1,...,r_N) = 21230.2798324 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.44599166e+03 2.57187298e+03 2.55266876e+03 | 2.44599166e+03 2.57187298e+03 2.55266876e+03 1 -2.02230004e+03 3.27603076e+03 -7.95421669e+02 | -2.02230004e+03 3.27603076e+03 -7.95421669e+02 2 -2.31398524e+02 1.88201757e+03 9.83685416e+02 | -2.31398524e+02 1.88201757e+03 9.83685416e+02 3 -1.48712435e+04 5.29608871e+03 -8.24891022e+03 | -1.48712435e+04 5.29608871e+03 -8.24891022e+03 4 3.73822118e+03 9.70047654e+02 4.40242889e+03 | 3.73822118e+03 9.70047654e+02 4.40242889e+03 5 -4.15857138e+03 -6.27571489e+03 4.38716014e+02 | -4.15857138e+03 -6.27571489e+03 4.38716014e+02 6 9.69793268e+03 -7.29889872e+03 1.35017392e+04 | 9.69793268e+03 -7.29889872e+03 1.35017392e+04 7 -2.25427610e+03 -3.98755370e+03 1.02396244e+03 | -2.25427610e+03 -3.98755370e+03 1.02396244e+03 8 8.81165498e+02 1.52670960e+03 -6.06565382e+02 | 8.81165498e+02 1.52670960e+03 -6.06565382e+02 9 8.69558162e+01 4.72527102e+01 -1.00409754e+03 | 8.69558162e+01 4.72527102e+01 -1.00409754e+03 10 1.55065958e+03 3.50681276e+03 -1.42485081e+03 | 1.55065958e+03 3.50681276e+03 -1.42485081e+03 11 -6.52114441e+03 6.42839013e+03 -5.89943202e+03 | -6.52114441e+03 6.42839013e+03 -5.89943202e+03 12 5.87335975e+03 -7.38639789e+02 -6.17601640e+03 | 5.87335975e+03 -7.38639789e+02 -6.17601640e+03 13 2.05004327e+04 -2.50794910e+04 -2.02828801e+04 | 2.05004327e+04 -2.50794910e+04 -2.02828801e+04 14 -1.27793497e+04 1.98924553e+04 2.28045848e+04 | -1.27793497e+04 1.98924553e+04 2.28045848e+04 15 -1.93643516e+03 -2.01738005e+03 -1.26961135e+03 | -1.93643516e+03 -2.01738005e+03 -1.26961135e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Re (Configuration in file "config-Re.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.47735587e-01 -9.51909012e-01 2.98363884e+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)) = 557.896194194 V(r_1+c,...,r_N+c) = 557.896194194 V(r_1,...,r_N) = 557.896194194 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.24560286e+01 1.12228375e+01 7.32703106e+00 | 1.24560286e+01 1.12228375e+01 7.32703106e+00 1 4.05248017e+02 -5.18526162e+01 1.80120717e+02 | 4.05248017e+02 -5.18526162e+01 1.80120717e+02 2 8.44921061e+02 7.37921871e+02 9.19294905e+02 | 8.44921061e+02 7.37921871e+02 9.19294905e+02 3 -1.03148091e+03 -5.95510947e+02 -9.62589892e+02 | -1.03148091e+03 -5.95510947e+02 -9.62589892e+02 4 3.37805570e+01 4.84817886e+00 3.03792525e+01 | 3.37805570e+01 4.84817886e+00 3.03792525e+01 5 6.13966365e+01 -1.05134885e+02 -3.67326105e+01 | 6.13966365e+01 -1.05134885e+02 -3.67326105e+01 6 -4.81123208e+01 -1.95836171e+02 3.17040906e+02 | -4.81123208e+01 -1.95836171e+02 3.17040906e+02 7 -4.83306138e+02 -4.23104453e+02 3.74226265e+02 | -4.83306138e+02 -4.23104453e+02 3.74226265e+02 8 2.40829989e+02 1.52569953e+02 1.01079892e+02 | 2.40829989e+02 1.52569953e+02 1.01079892e+02 9 -1.27575857e+02 -1.14831429e+02 -1.83026556e+02 | -1.27575857e+02 -1.14831429e+02 -1.83026556e+02 10 -2.62831201e+02 3.57288165e+02 -1.89001942e+02 | -2.62831201e+02 3.57288165e+02 -1.89001942e+02 11 -5.28498461e+01 1.87861211e+02 -2.80217190e+01 | -5.28498461e+01 1.87861211e+02 -2.80217190e+01 12 9.60859538e+01 -1.21003899e+01 3.63443099e+01 | 9.60859538e+01 -1.21003899e+01 3.63443099e+01 13 3.24800078e+02 -3.17233237e+02 -4.60530386e+02 | 3.24800078e+02 -3.17233237e+02 -4.60530386e+02 14 2.62471199e+02 6.64785040e+02 2.38642668e+02 | 2.62471199e+02 6.64785040e+02 2.38642668e+02 15 -2.75833245e+02 -3.00893129e+02 -3.44552840e+02 | -2.75833245e+02 -3.00893129e+02 -3.44552840e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rf (Configuration in file "config-Rf.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 8.51955734e-01 -2.80421648e+00 -1.13143527e+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)) = 1518.24462654 V(r_1+c,...,r_N+c) = 1518.24462654 V(r_1,...,r_N) = 1518.24462654 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.20137235e+02 3.82236067e+02 2.13548753e+02 | 4.20137235e+02 3.82236067e+02 2.13548753e+02 1 2.14019468e+02 4.73705283e+02 -6.95814261e+02 | 2.14019468e+02 4.73705283e+02 -6.95814261e+02 2 -1.24383328e+02 1.53879135e+02 1.29832546e+02 | -1.24383328e+02 1.53879135e+02 1.29832546e+02 3 -8.02432447e+02 6.39304460e+02 3.68080453e+02 | -8.02432447e+02 6.39304460e+02 3.68080453e+02 4 2.25939300e+02 -1.92512892e+02 1.61763809e+02 | 2.25939300e+02 -1.92512892e+02 1.61763809e+02 5 3.29016427e+02 -7.68697928e+02 6.37979509e+02 | 3.29016427e+02 -7.68697928e+02 6.37979509e+02 6 -3.90629267e+02 -4.23391804e+02 7.17368129e+02 | -3.90629267e+02 -4.23391804e+02 7.17368129e+02 7 -7.20936220e+02 -8.19909225e+02 4.71750536e+02 | -7.20936220e+02 -8.19909225e+02 4.71750536e+02 8 3.07260916e+02 3.56141392e+02 1.48244338e+02 | 3.07260916e+02 3.56141392e+02 1.48244338e+02 9 -5.19191004e+02 1.44319725e+02 -7.08050487e+02 | -5.19191004e+02 1.44319725e+02 -7.08050487e+02 10 -4.78697236e+01 3.80953442e+02 1.75367451e+02 | -4.78697236e+01 3.80953442e+02 1.75367451e+02 11 -1.86617748e+02 -1.47408930e+02 -1.85171515e+02 | -1.86617748e+02 -1.47408930e+02 -1.85171515e+02 12 2.10570680e+03 8.68742849e+02 1.25040708e+03 | 2.10570680e+03 8.68742849e+02 1.25040708e+03 13 -1.29719497e+03 -1.32170071e+03 -1.27150126e+03 | -1.29719497e+03 -1.32170071e+03 -1.27150126e+03 14 5.15319302e+02 2.91941908e+02 -1.39072248e+03 | 5.15319302e+02 2.91941908e+02 -1.39072248e+03 15 -2.81447395e+01 -1.76027749e+01 -2.30826008e+01 | -2.81447395e+01 -1.76027749e+01 -2.30826008e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rg (Configuration in file "config-Rg.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.79770992e+00 -6.36036042e-01 1.27979754e+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)) = -70.1134332864 V(r_1+c,...,r_N+c) = -70.1134332864 V(r_1,...,r_N) = -70.1134332864 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.71291261e+00 -2.52388270e+00 -4.60992555e+00 | -3.71291261e+00 -2.52388270e+00 -4.60992555e+00 1 5.09153563e+00 -1.93810811e+01 3.02934703e+00 | 5.09153563e+00 -1.93810811e+01 3.02934703e+00 2 -2.42993201e+00 1.08531125e+00 1.92249936e+00 | -2.42993201e+00 1.08531125e+00 1.92249936e+00 3 7.77597584e+00 -6.83454888e-01 -2.48560570e+00 | 7.77597584e+00 -6.83454888e-01 -2.48560570e+00 4 -4.63153321e+00 1.97699025e+00 -3.28695221e+00 | -4.63153321e+00 1.97699025e+00 -3.28695221e+00 5 3.41381868e+00 -3.03916976e+00 2.64688505e+01 | 3.41381868e+00 -3.03916976e+00 2.64688505e+01 6 1.82515327e+00 2.34508824e+00 -6.28300575e+00 | 1.82515327e+00 2.34508824e+00 -6.28300575e+00 7 3.30164118e+00 2.52496008e+00 -1.84849513e+00 | 3.30164118e+00 2.52496008e+00 -1.84849513e+00 8 -1.12130336e+00 -3.74031809e-01 -1.53884097e+00 | -1.12130336e+00 -3.74031809e-01 -1.53884097e+00 9 2.01016119e+01 -2.79091338e+01 -1.62845228e+01 | 2.01016119e+01 -2.79091338e+01 -1.62845228e+01 10 -2.25429980e+01 2.99308204e+01 1.59831079e+01 | -2.25429980e+01 2.99308204e+01 1.59831079e+01 11 3.27576401e+00 -2.38954347e+00 4.60166334e+00 | 3.27576401e+00 -2.38954347e+00 4.60166334e+00 12 -6.06125453e+00 3.37028863e+00 2.91107576e+00 | -6.06125453e+00 3.37028863e+00 2.91107576e+00 13 5.41333941e+00 -7.22091608e+00 -2.83273383e+01 | 5.41333941e+00 -7.22091608e+00 -2.83273383e+01 14 -1.39657572e+01 1.95362883e+01 5.96270324e+00 | -1.39657572e+01 1.95362883e+01 5.96270324e+00 15 4.26685113e+00 2.75146654e+00 3.78543923e+00 | 4.26685113e+00 2.75146654e+00 3.78543923e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rh (Configuration in file "config-Rh.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.95897160e+00 -1.78296846e+00 -1.68909979e+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)) = 148.869454673 V(r_1+c,...,r_N+c) = 148.869454673 V(r_1,...,r_N) = 148.869454673 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.04351113e-01 -3.92951781e-01 8.04052376e-01 | -7.04351113e-01 -3.92951781e-01 8.04052376e-01 1 7.03160363e+01 -9.53496630e+01 1.26452676e+02 | 7.03160363e+01 -9.53496630e+01 1.26452676e+02 2 1.42769041e+00 -5.32928857e+00 5.32797567e+00 | 1.42769041e+00 -5.32928857e+00 5.32797567e+00 3 -1.38710663e+01 2.31669457e+01 -1.33047646e+01 | -1.38710663e+01 2.31669457e+01 -1.33047646e+01 4 6.35021803e+01 7.23817618e+01 1.00964315e+02 | 6.35021803e+01 7.23817618e+01 1.00964315e+02 5 -2.35955541e+02 -2.80150736e+02 1.71643215e+02 | -2.35955541e+02 -2.80150736e+02 1.71643215e+02 6 3.20985778e+01 9.34121313e+00 3.83324801e+01 | 3.20985778e+01 9.34121313e+00 3.83324801e+01 7 -7.66336317e+01 -7.92415187e+01 2.81672510e+01 | -7.66336317e+01 -7.92415187e+01 2.81672510e+01 8 2.50549323e+02 2.34404213e+02 1.05633584e+02 | 2.50549323e+02 2.34404213e+02 1.05633584e+02 9 -2.40936386e+02 -1.71934610e+02 -2.08729075e+02 | -2.40936386e+02 -1.71934610e+02 -2.08729075e+02 10 -9.54256321e+01 1.02469047e+02 -5.63873402e+01 | -9.54256321e+01 1.02469047e+02 -5.63873402e+01 11 -1.71611739e+01 1.73940676e+01 -1.61100637e+01 | -1.71611739e+01 1.73940676e+01 -1.61100637e+01 12 4.11049877e+02 2.48947131e+02 -6.58257628e+01 | 4.11049877e+02 2.48947131e+02 -6.58257628e+01 13 -1.04627767e+01 -2.93591483e+02 -3.05486761e+02 | -1.04627767e+01 -2.93591483e+02 -3.05486761e+02 14 -1.34448998e+02 2.16986872e+02 8.81529608e+01 | -1.34448998e+02 2.16986872e+02 8.81529608e+01 15 -3.34412660e+00 8.98999100e-01 3.65257360e-01 | -3.34412660e+00 8.98999100e-01 3.65257360e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rn (Configuration in file "config-Rn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 9.72287339e-01 -4.72529371e-01 -2.94974198e+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)) = 3.14260593927 V(r_1+c,...,r_N+c) = 3.14260593927 V(r_1,...,r_N) = 3.14260593927 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.76265742e+00 1.28732934e+00 1.81543079e+00 | 1.76265742e+00 1.28732934e+00 1.81543079e+00 1 -2.94258070e+00 -2.20834079e+00 -1.35915695e-02 | -2.94258070e+00 -2.20834079e+00 -1.35915695e-02 2 -1.73816009e-01 1.50918183e-01 1.82637416e-01 | -1.73816009e-01 1.50918183e-01 1.82637416e-01 3 -1.44014320e+00 8.48470768e-01 1.30900027e+00 | -1.44014320e+00 8.48470768e-01 1.30900027e+00 4 1.89164294e-01 5.85032391e-02 5.16821761e-02 | 1.89164294e-01 5.85032391e-02 5.16821761e-02 5 1.70866912e+00 -2.40136084e+00 8.72488150e-01 | 1.70866912e+00 -2.40136084e+00 8.72488150e-01 6 -6.01066574e-01 3.50043576e-01 1.07862093e+00 | -6.01066574e-01 3.50043576e-01 1.07862093e+00 7 -2.09778412e+00 -2.47542015e+00 2.06938164e+00 | -2.09778412e+00 -2.47542015e+00 2.06938164e+00 8 2.19601692e+00 1.95370606e+00 -1.12096903e+00 | 2.19601692e+00 1.95370606e+00 -1.12096903e+00 9 -3.33547005e+00 2.46609661e+00 -4.01015747e+00 | -3.33547005e+00 2.46609661e+00 -4.01015747e+00 10 6.13332444e-01 1.27908901e+00 5.90459288e-01 | 6.13332444e-01 1.27908901e+00 5.90459288e-01 11 -7.96135309e-01 -4.91927090e-01 -1.24501442e+00 | -7.96135309e-01 -4.91927090e-01 -1.24501442e+00 12 3.63985582e+00 -2.93165372e+00 2.50902757e+00 | 3.63985582e+00 -2.93165372e+00 2.50902757e+00 13 5.61156363e-01 -9.37764615e-02 -1.48827176e-01 | 5.61156363e-01 -9.37764615e-02 -1.48827176e-01 14 2.40651632e+00 3.70696053e+00 -2.34997430e+00 | 2.40651632e+00 3.70696053e+00 -2.34997430e+00 15 -1.69037273e+00 -1.49863827e+00 -1.59019426e+00 | -1.69037273e+00 -1.49863827e+00 -1.59019426e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ru (Configuration in file "config-Ru.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 9.73376910e-02 3.73767488e-01 -3.11776004e+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)) = 275.416833789 V(r_1+c,...,r_N+c) = 275.416833789 V(r_1,...,r_N) = 275.416833789 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.11535426e+01 2.93537257e+01 5.80528676e+00 | 1.11535426e+01 2.93537257e+01 5.80528676e+00 1 3.82813168e+02 2.24268482e+02 -3.83409339e+02 | 3.82813168e+02 2.24268482e+02 -3.83409339e+02 2 -9.43399487e+01 1.55283768e+02 1.13637053e+02 | -9.43399487e+01 1.55283768e+02 1.13637053e+02 3 -1.63072550e+02 7.44601993e+01 -9.60473730e+01 | -1.63072550e+02 7.44601993e+01 -9.60473730e+01 4 9.96916046e+01 -9.43288046e+01 9.10207988e+01 | 9.96916046e+01 -9.43288046e+01 9.10207988e+01 5 1.76499557e+02 -2.54437679e+02 2.33490475e+02 | 1.76499557e+02 -2.54437679e+02 2.33490475e+02 6 -1.52649906e+02 -2.67208312e+02 3.88289080e+02 | -1.52649906e+02 -2.67208312e+02 3.88289080e+02 7 -8.48997137e+01 -1.10478189e+02 -3.90630079e+01 | -8.48997137e+01 -1.10478189e+02 -3.90630079e+01 8 1.95131012e+02 1.33977623e+02 1.20414746e+02 | 1.95131012e+02 1.33977623e+02 1.20414746e+02 9 -1.29705585e+02 -1.82731979e+02 -1.87308690e+02 | -1.29705585e+02 -1.82731979e+02 -1.87308690e+02 10 -6.63535103e+01 7.06035715e+01 4.00928130e+01 | -6.63535103e+01 7.06035715e+01 4.00928130e+01 11 -9.08361042e+00 -3.28012099e+00 -7.34702025e+00 | -9.08361042e+00 -3.28012099e+00 -7.34702025e+00 12 2.16164533e+02 1.47723281e+02 8.69914162e+01 | 2.16164533e+02 1.47723281e+02 8.69914162e+01 13 -8.27940445e+01 -1.71148637e+02 -2.24275956e+02 | -8.27940445e+01 -1.71148637e+02 -2.24275956e+02 14 -2.38620425e+02 2.99752476e+02 -9.04143503e+01 | -2.38620425e+02 2.99752476e+02 -9.04143503e+01 15 -5.99341236e+01 -5.18094026e+01 -5.18759317e+01 | -5.99341236e+01 -5.18094026e+01 -5.18759317e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = S (Configuration in file "config-S.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.24860475e+00 -2.87521572e+00 -2.09105553e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = -83.9575348484 V(r_1+c,...,r_N+c) = -83.9575348484 V(r_1,...,r_N) = -83.9575348484 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.47574483e+00 -4.55408795e+00 -3.89568760e+00 | -4.47574483e+00 -4.55408795e+00 -3.89568760e+00 1 -4.08644453e+00 -1.40701711e+00 -5.14264872e+00 | -4.08644453e+00 -1.40701711e+00 -5.14264872e+00 2 2.75910313e+00 -5.26196594e+00 -5.85721152e+00 | 2.75910313e+00 -5.26196594e+00 -5.85721152e+00 3 1.13103939e+01 -2.53893104e+00 -3.69368498e+00 | 1.13103939e+01 -2.53893104e+00 -3.69368498e+00 4 -4.45386995e+00 1.95830963e+00 -4.60652285e+00 | -4.45386995e+00 1.95830963e+00 -4.60652285e+00 5 -1.73106508e+00 8.42764986e+00 -3.05000638e+00 | -1.73106508e+00 8.42764986e+00 -3.05000638e+00 6 8.20305742e-01 2.16693624e+00 -1.07941000e+01 | 8.20305742e-01 2.16693624e+00 -1.07941000e+01 7 6.82343417e+00 7.68272817e+00 -1.21221813e+00 | 6.82343417e+00 7.68272817e+00 -1.21221813e+00 8 -6.80813153e+00 -6.62949059e+00 1.74183609e+00 | -6.80813153e+00 -6.62949059e+00 1.74183609e+00 9 -2.07375246e+00 -2.65732722e+00 1.28012335e+01 | -2.07375246e+00 -2.65732722e+00 1.28012335e+01 10 2.50878961e+00 -1.29316735e+01 2.31416715e+00 | 2.50878961e+00 -1.29316735e+01 2.31416715e+00 11 7.37587040e+00 -2.15399699e+00 7.81278401e+00 | 7.37587040e+00 -2.15399699e+00 7.81278401e+00 12 -1.20756731e+01 2.29122367e+00 2.22478933e+00 | -1.20756731e+01 2.29122367e+00 2.22478933e+00 13 -2.52706903e+00 5.03451223e+00 6.06384043e+00 | -2.52706903e+00 5.03451223e+00 6.06384043e+00 14 2.54331550e+00 6.79879362e+00 2.22875481e+00 | 2.54331550e+00 6.79879362e+00 2.22875481e+00 15 4.09053801e+00 3.77433690e+00 3.06467482e+00 | 4.09053801e+00 3.77433690e+00 3.06467482e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sb (Configuration in file "config-Sb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.73842704e+00 1.53370023e+00 1.35592686e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 269.002063335 V(r_1+c,...,r_N+c) = 269.002063335 V(r_1,...,r_N) = 269.002063335 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.46158192e+02 5.17730935e+02 5.58111966e+02 | 5.46158192e+02 5.17730935e+02 5.58111966e+02 1 -5.76523760e+02 -4.82227837e+02 -6.02448127e+02 | -5.76523760e+02 -4.82227837e+02 -6.02448127e+02 2 7.92482878e+01 1.26626557e+02 1.21119831e+02 | 7.92482878e+01 1.26626557e+02 1.21119831e+02 3 -2.86933642e+02 8.36463152e+01 -2.61363061e+02 | -2.86933642e+02 8.36463152e+01 -2.61363061e+02 4 4.48011203e+02 5.81634226e+02 4.42692017e+02 | 4.48011203e+02 5.81634226e+02 4.42692017e+02 5 -4.31084312e+02 -6.16100589e+02 -4.27635476e+02 | -4.31084312e+02 -6.16100589e+02 -4.27635476e+02 6 1.57168985e+02 -1.81893647e+02 2.67837311e+02 | 1.57168985e+02 -1.81893647e+02 2.67837311e+02 7 -5.17230703e+01 -7.18647279e+01 1.30771095e+01 | -5.17230703e+01 -7.18647279e+01 1.30771095e+01 8 -9.15156634e-01 -2.02057236e+00 7.29161584e+00 | -9.15156634e-01 -2.02057236e+00 7.29161584e+00 9 7.23193947e+00 -5.09588337e+00 -1.80870080e+01 | 7.23193947e+00 -5.09588337e+00 -1.80870080e+01 10 1.10226703e+02 1.32091880e+02 4.86589556e+01 | 1.10226703e+02 1.32091880e+02 4.86589556e+01 11 -7.95613052e+01 -7.61934606e+01 -9.27495535e+01 | -7.95613052e+01 -7.61934606e+01 -9.27495535e+01 12 -6.43588852e-01 2.47367797e+00 1.21828014e+01 | -6.43588852e-01 2.47367797e+00 1.21828014e+01 13 1.49050760e+00 9.35549998e-01 3.45174394e+00 | 1.49050760e+00 9.35549998e-01 3.45174394e+00 14 1.56155023e+02 8.63752118e+01 4.17880489e+01 | 1.56155023e+02 8.63752118e+01 4.17880489e+01 15 -7.83060045e+01 -9.61176356e+01 -1.13928175e+02 | -7.83060045e+01 -9.61176356e+01 -1.13928175e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sc (Configuration in file "config-Sc.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.05109553e+00 1.97520608e+00 -1.32709172e+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)) = 2140.2489599 V(r_1+c,...,r_N+c) = 2140.2489599 V(r_1,...,r_N) = 2140.2489599 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.07856562e+01 3.92474595e+01 1.22331971e+02 | 3.07856562e+01 3.92474595e+01 1.22331971e+02 1 2.60912041e+03 1.91402358e+03 -1.58288564e+03 | 2.60912041e+03 1.91402358e+03 -1.58288564e+03 2 3.28563551e+01 1.38960539e+02 1.74569574e+02 | 3.28563551e+01 1.38960539e+02 1.74569574e+02 3 -9.33664173e+02 -3.08319091e+02 2.36626409e+02 | -9.33664173e+02 -3.08319091e+02 2.36626409e+02 4 3.27084068e+02 8.05470889e+01 2.37910221e+02 | 3.27084068e+02 8.05470889e+01 2.37910221e+02 5 2.94745551e+02 -9.04099918e+02 -1.56577823e+02 | 2.94745551e+02 -9.04099918e+02 -1.56577823e+02 6 -2.30651956e+03 -1.11085346e+03 2.80470302e+03 | -2.30651956e+03 -1.11085346e+03 2.80470302e+03 7 -6.71325091e+02 -6.41433029e+02 -1.85016389e+02 | -6.71325091e+02 -6.41433029e+02 -1.85016389e+02 8 2.68788183e+02 1.77199693e+02 -8.11541247e+01 | 2.68788183e+02 1.77199693e+02 -8.11541247e+01 9 -1.23309012e+02 1.89307115e+02 -3.36747326e+02 | -1.23309012e+02 1.89307115e+02 -3.36747326e+02 10 3.61258047e+02 7.69433938e+02 -5.28728266e+02 | 3.61258047e+02 7.69433938e+02 -5.28728266e+02 11 -6.35836821e+01 2.01585316e+02 -1.32968297e+02 | -6.35836821e+01 2.01585316e+02 -1.32968297e+02 12 8.92208245e+02 3.79182726e+02 7.20818230e+02 | 8.92208245e+02 3.79182726e+02 7.20818230e+02 13 -3.95803845e+02 -8.52023367e+02 -8.78709375e+02 | -3.95803845e+02 -8.52023367e+02 -8.78709375e+02 14 8.52815106e+02 8.14550929e+02 4.92158449e+02 | 8.52815106e+02 8.14550929e+02 4.92158449e+02 15 -1.17545626e+03 -8.87309518e+02 -9.06330633e+02 | -1.17545626e+03 -8.87309518e+02 -9.06330633e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Se (Configuration in file "config-Se.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.55144174e+00 4.08471389e-01 1.78686893e+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)) = -107.598632997 V(r_1+c,...,r_N+c) = -107.598632997 V(r_1,...,r_N) = -107.598632997 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.39510781e+01 2.03592017e+01 1.99339271e+01 | 1.39510781e+01 2.03592017e+01 1.99339271e+01 1 -2.48664997e+01 -3.02665978e+01 -2.55205997e+01 | -2.48664997e+01 -3.02665978e+01 -2.55205997e+01 2 4.36578691e+00 -6.85478846e+00 -7.43653627e+00 | 4.36578691e+00 -6.85478846e+00 -7.43653627e+00 3 1.01418128e+01 -2.93788435e+00 -1.87297815e+00 | 1.01418128e+01 -2.93788435e+00 -1.87297815e+00 4 -8.57354665e+00 3.11380150e+00 -7.59948871e+00 | -8.57354665e+00 3.11380150e+00 -7.59948871e+00 5 4.09545644e+00 6.35872499e+00 3.01279684e+00 | 4.09545644e+00 6.35872499e+00 3.01279684e+00 6 2.67945284e+00 2.73221274e+00 -1.22179020e+01 | 2.67945284e+00 2.73221274e+00 -1.22179020e+01 7 6.93884315e+00 6.36119053e+00 -1.98129068e+00 | 6.93884315e+00 6.36119053e+00 -1.98129068e+00 8 -6.10287675e+00 -6.06288272e+00 2.19111651e+00 | -6.10287675e+00 -6.06288272e+00 2.19111651e+00 9 -1.67445811e+00 -1.23682187e+00 1.04411399e+01 | -1.67445811e+00 -1.23682187e+00 1.04411399e+01 10 4.33554969e+00 -9.90770416e+00 3.55414036e+00 | 4.33554969e+00 -9.90770416e+00 3.55414036e+00 11 6.05068079e+00 -2.52677189e+00 5.94146084e+00 | 6.05068079e+00 -2.52677189e+00 5.94146084e+00 12 -1.05099706e+01 2.18698381e+00 3.85181671e+00 | -1.05099706e+01 2.18698381e+00 3.85181671e+00 13 -4.14042223e+00 6.29069525e+00 6.90129421e+00 | -4.14042223e+00 6.29069525e+00 6.90129421e+00 14 -2.03614734e+00 8.21929618e+00 -3.11026041e+00 | -2.03614734e+00 8.21929618e+00 -3.11026041e+00 15 5.34526057e+00 4.17134454e+00 3.91136350e+00 | 5.34526057e+00 4.17134454e+00 3.91136350e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sg (Configuration in file "config-Sg.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 4.70579242e-01 -2.70925746e+00 1.51923783e+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)) = 15.8895840052 V(r_1+c,...,r_N+c) = 15.8895840052 V(r_1,...,r_N) = 15.8895840052 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.82801531e+01 4.09328238e+01 5.40441730e+01 | 4.82801531e+01 4.09328238e+01 5.40441730e+01 1 1.59973599e+02 -2.50160122e+02 1.60915112e+02 | 1.59973599e+02 -2.50160122e+02 1.60915112e+02 2 4.07742062e+01 1.12598244e+02 1.13265722e+02 | 4.07742062e+01 1.12598244e+02 1.13265722e+02 3 -2.19878787e+02 -6.73410670e+00 -1.29990734e+02 | -2.19878787e+02 -6.73410670e+00 -1.29990734e+02 4 1.56661740e+01 3.77133124e+01 2.47209880e+01 | 1.56661740e+01 3.77133124e+01 2.47209880e+01 5 3.39638592e+01 -7.37925794e+01 4.33807307e+01 | 3.39638592e+01 -7.37925794e+01 4.33807307e+01 6 1.10088819e+02 -1.33727902e+02 1.24947313e+02 | 1.10088819e+02 -1.33727902e+02 1.24947313e+02 7 -1.18624520e+02 -1.23608947e+02 9.16795397e+01 | -1.18624520e+02 -1.23608947e+02 9.16795397e+01 8 5.51214244e+01 4.92084442e+01 -3.57819725e+01 | 5.51214244e+01 4.92084442e+01 -3.57819725e+01 9 2.49451889e+02 -5.32610824e+01 -4.08493502e+02 | 2.49451889e+02 -5.32610824e+01 -4.08493502e+02 10 -1.89871872e+02 5.81394176e+02 1.27053466e+02 | -1.89871872e+02 5.81394176e+02 1.27053466e+02 11 -2.28045737e+02 -1.46293418e+02 -1.71396368e+02 | -2.28045737e+02 -1.46293418e+02 -1.71396368e+02 12 9.17530932e+01 -4.24211128e+01 6.23207057e+01 | 9.17530932e+01 -4.24211128e+01 6.23207057e+01 13 9.81389487e+01 -1.65843774e+02 -1.71916270e+02 | 9.81389487e+01 -1.65843774e+02 -1.71916270e+02 14 -1.34511077e+02 1.76535206e+02 1.36912651e+02 | -1.34511077e+02 1.76535206e+02 1.36912651e+02 15 -1.22801745e+01 -2.53916202e+00 -2.16615543e+01 | -1.22801745e+01 -2.53916202e+00 -2.16615543e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Si (Configuration in file "config-Si.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.15047827e+00 -1.90869301e+00 2.21424821e+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)) = -82.2773371493 V(r_1+c,...,r_N+c) = -82.2773371493 V(r_1,...,r_N) = -82.2773371493 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.06164380e+00 -4.16731137e+00 -2.96222719e+00 | -4.06164380e+00 -4.16731137e+00 -2.96222719e+00 1 -2.32744292e+00 -2.02515217e+00 -4.79992798e+00 | -2.32744292e+00 -2.02515217e+00 -4.79992798e+00 2 2.40800077e+00 -6.32357125e+00 -7.20103216e+00 | 2.40800077e+00 -6.32357125e+00 -7.20103216e+00 3 9.83097048e+00 -6.11408751e-01 -1.96455657e+00 | 9.83097048e+00 -6.11408751e-01 -1.96455657e+00 4 -7.35948345e+00 1.58397902e+00 -5.94027548e+00 | -7.35948345e+00 1.58397902e+00 -5.94027548e+00 5 1.43816792e+00 7.72551155e+00 -3.91472186e+00 | 1.43816792e+00 7.72551155e+00 -3.91472186e+00 6 -2.77128686e-01 5.27497279e+00 -6.40427723e+00 | -2.77128686e-01 5.27497279e+00 -6.40427723e+00 7 3.89646531e+00 4.05286469e+00 -1.12682363e+00 | 3.89646531e+00 4.05286469e+00 -1.12682363e+00 8 2.89267381e+01 3.43935442e+01 3.15446075e+01 | 2.89267381e+01 3.43935442e+01 3.15446075e+01 9 -2.78535680e+01 -3.16278044e+01 -2.56784861e+01 | -2.78535680e+01 -3.16278044e+01 -2.56784861e+01 10 4.70260529e+00 -1.10031650e+01 2.92077760e+00 | 4.70260529e+00 -1.10031650e+01 2.92077760e+00 11 5.13733023e+00 -2.28526032e+00 4.75028890e+00 | 5.13733023e+00 -2.28526032e+00 4.75028890e+00 12 -1.04387633e+01 2.54481829e+00 3.14357587e+00 | -1.04387633e+01 2.54481829e+00 3.14357587e+00 13 9.22881208e+00 -1.20122985e+01 -8.38732857e+00 | 9.22881208e+00 -1.20122985e+01 -8.38732857e+00 14 -1.84933213e+01 9.48028597e+00 2.33065412e+01 | -1.84933213e+01 9.48028597e+00 2.33065412e+01 15 5.24226125e+00 4.99999520e+00 2.71386567e+00 | 5.24226125e+00 4.99999520e+00 2.71386567e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sm (Configuration in file "config-Sm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -6.01114007e-01 -1.22665389e+00 -2.82906108e+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)) = 4281.67533253 V(r_1+c,...,r_N+c) = 4281.67533253 V(r_1,...,r_N) = 4281.67533253 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.05330120e+01 4.40238340e+01 5.57549070e+01 | 5.05330120e+01 4.40238340e+01 5.57549070e+01 1 1.78340463e+03 1.16913498e+03 9.58280246e+02 | 1.78340463e+03 1.16913498e+03 9.58280246e+02 2 -3.35202819e+02 9.24692792e+02 1.09336044e+03 | -3.35202819e+02 9.24692792e+02 1.09336044e+03 3 -1.37426720e+03 -6.14385582e+02 5.84411566e+02 | -1.37426720e+03 -6.14385582e+02 5.84411566e+02 4 1.38094248e+03 1.07798156e+03 1.91311371e+03 | 1.38094248e+03 1.07798156e+03 1.91311371e+03 5 -5.29647660e+02 -2.60664547e+03 -3.45337479e+02 | -5.29647660e+02 -2.60664547e+03 -3.45337479e+02 6 1.60368301e+03 1.73941252e+03 3.07066589e+03 | 1.60368301e+03 1.73941252e+03 3.07066589e+03 7 -2.60454060e+03 -2.64912165e+03 -1.81646025e+03 | -2.60454060e+03 -2.64912165e+03 -1.81646025e+03 8 4.64958972e+02 5.06429868e+02 -1.61886589e+02 | 4.64958972e+02 5.06429868e+02 -1.61886589e+02 9 -7.12291131e+01 2.24877181e+02 -5.94341692e+02 | -7.12291131e+01 2.24877181e+02 -5.94341692e+02 10 9.54436702e+02 1.72005583e+03 -2.69525860e+02 | 9.54436702e+02 1.72005583e+03 -2.69525860e+02 11 -7.20956170e+02 -4.34192511e+02 -1.12146144e+03 | -7.20956170e+02 -4.34192511e+02 -1.12146144e+03 12 1.50552802e+03 9.18264840e+02 2.18420092e+02 | 1.50552802e+03 9.18264840e+02 2.18420092e+02 13 -5.71199292e+02 -1.06383576e+03 -9.19428269e+02 | -5.71199292e+02 -1.06383576e+03 -9.19428269e+02 14 -1.36897326e+03 -7.94954281e+02 -2.40165379e+03 | -1.36897326e+03 -7.94954281e+02 -2.40165379e+03 15 -1.67470729e+02 -1.61738150e+02 -2.63911480e+02 | -1.67470729e+02 -1.61738150e+02 -2.63911480e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sn (Configuration in file "config-Sn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.56580836e+00 -1.81094851e+00 8.18373074e-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)) = -0.527843606188 V(r_1+c,...,r_N+c) = -0.527843606188 V(r_1,...,r_N) = -0.527843606188 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.59202849e+01 5.75690655e+01 4.08328442e+01 | 8.59202849e+01 5.75690655e+01 4.08328442e+01 1 -5.51457166e+01 -1.07980363e+02 -4.30765733e+01 | -5.51457166e+01 -1.07980363e+02 -4.30765733e+01 2 -9.24280228e+01 2.75236292e+01 2.30964124e+01 | -9.24280228e+01 2.75236292e+01 2.30964124e+01 3 -4.51558141e+01 5.11073228e+01 7.08163933e+00 | -4.51558141e+01 5.11073228e+01 7.08163933e+00 4 2.27792696e+01 -2.00903166e+01 1.73199128e+01 | 2.27792696e+01 -2.00903166e+01 1.73199128e+01 5 3.75115130e+01 -2.88029939e+01 9.77805713e+00 | 3.75115130e+01 -2.88029939e+01 9.77805713e+00 6 5.85413756e+01 4.53462576e+01 8.67886074e+01 | 5.85413756e+01 4.53462576e+01 8.67886074e+01 7 -1.18185077e+02 -1.18772300e+02 2.28522633e+01 | -1.18185077e+02 -1.18772300e+02 2.28522633e+01 8 3.07388732e+01 3.49884374e+01 -4.62972101e+01 | 3.07388732e+01 3.49884374e+01 -4.62972101e+01 9 3.25852314e+01 -3.19797672e+00 -2.12190651e+01 | 3.25852314e+01 -3.19797672e+00 -2.12190651e+01 10 6.32774876e-01 2.05127947e+01 1.11102289e+01 | 6.32774876e-01 2.05127947e+01 1.11102289e+01 11 -1.48685826e+01 -3.54152653e+00 -2.62473872e+00 | -1.48685826e+01 -3.54152653e+00 -2.62473872e+00 12 3.48027040e+01 4.03798848e+01 3.46253943e+01 | 3.48027040e+01 4.03798848e+01 3.46253943e+01 13 -4.25616668e+01 -3.41459803e+01 -2.84822955e+01 | -4.25616668e+01 -3.41459803e+01 -2.84822955e+01 14 6.85596330e+01 4.24596024e+01 -1.07554784e+02 | 6.85596330e+01 4.24596024e+01 -1.07554784e+02 15 -3.72677935e+00 -3.35553733e+00 -4.23069257e+00 | -3.72677935e+00 -3.35553733e+00 -4.23069257e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sr (Configuration in file "config-Sr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.74747803e+00 1.50856228e+00 2.12623486e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 655.035184865 V(r_1+c,...,r_N+c) = 655.035184865 V(r_1,...,r_N) = 655.035184865 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.25650826e+01 8.67102770e+01 7.16206447e+01 | 3.25650826e+01 8.67102770e+01 7.16206447e+01 1 -2.69394065e+02 -4.24515448e+01 1.66256990e+01 | -2.69394065e+02 -4.24515448e+01 1.66256990e+01 2 5.33951930e+01 1.18608784e+02 1.03751372e+02 | 5.33951930e+01 1.18608784e+02 1.03751372e+02 3 -4.02056193e+02 1.55136090e+02 2.67037879e+02 | -4.02056193e+02 1.55136090e+02 2.67037879e+02 4 2.00608424e+02 -1.38531370e+02 1.80009405e+02 | 2.00608424e+02 -1.38531370e+02 1.80009405e+02 5 5.68327332e+01 -9.45685961e+01 4.36203271e+01 | 5.68327332e+01 -9.45685961e+01 4.36203271e+01 6 -8.89765152e+01 -5.50510155e+01 1.32029436e+02 | -8.89765152e+01 -5.50510155e+01 1.32029436e+02 7 -8.25917701e+01 -1.09814869e+02 9.25968155e+01 | -8.25917701e+01 -1.09814869e+02 9.25968155e+01 8 2.20855971e+02 3.10517429e+02 -1.82258861e+02 | 2.20855971e+02 3.10517429e+02 -1.82258861e+02 9 7.78438240e+01 -1.24961808e+01 -1.16002797e+02 | 7.78438240e+01 -1.24961808e+01 -1.16002797e+02 10 -4.99584318e+00 1.48748126e+02 1.21031781e+01 | -4.99584318e+00 1.48748126e+02 1.21031781e+01 11 -4.23336452e+02 3.07105245e+02 -5.24066136e+02 | -4.23336452e+02 3.07105245e+02 -5.24066136e+02 12 1.18708078e+02 -6.24016798e+01 -4.21615555e+01 | 1.18708078e+02 -6.24016798e+01 -4.21615555e+01 13 -1.75436801e+01 -4.08488425e+01 -5.94289960e+01 | -1.75436801e+01 -4.08488425e+01 -5.94289960e+01 14 5.69584142e+02 -4.95127915e+02 5.92578981e+01 | 5.69584142e+02 -4.95127915e+02 5.92578981e+01 15 -4.14989305e+01 -7.55339377e+01 -5.47343080e+01 | -4.14989305e+01 -7.55339377e+01 -5.47343080e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.37332256e-01 -2.01018035e+00 -2.40259293e+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)) = 4687.7290665 V(r_1+c,...,r_N+c) = 4687.7290665 V(r_1,...,r_N) = 4687.7290665 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.98877374e+02 2.89923878e+02 2.30159305e+02 | 5.98877374e+02 2.89923878e+02 2.30159305e+02 1 -1.33464024e+03 1.70834378e+03 1.38982095e+03 | -1.33464024e+03 1.70834378e+03 1.38982095e+03 2 -3.89851937e+02 1.59846300e+02 1.30513999e+02 | -3.89851937e+02 1.59846300e+02 1.30513999e+02 3 -1.64567254e+03 -9.81775756e+02 1.41885062e+03 | -1.64567254e+03 -9.81775756e+02 1.41885062e+03 4 2.24572499e+03 1.45315177e+03 2.15378723e+03 | 2.24572499e+03 1.45315177e+03 2.15378723e+03 5 -1.94413793e+03 -2.72147909e+03 -1.15003804e+03 | -1.94413793e+03 -2.72147909e+03 -1.15003804e+03 6 2.11161312e+03 2.18400197e+03 3.08710219e+03 | 2.11161312e+03 2.18400197e+03 3.08710219e+03 7 -2.41820230e+03 -2.41650861e+03 -2.61722660e+03 | -2.41820230e+03 -2.41650861e+03 -2.61722660e+03 8 2.89998240e+02 2.86390260e+02 4.97195580e+01 | 2.89998240e+02 2.86390260e+02 4.97195580e+01 9 3.13318338e+03 3.45556491e+03 -3.97585626e+03 | 3.13318338e+03 3.45556491e+03 -3.97585626e+03 10 9.66781120e+02 2.02971950e+03 -9.42167870e+02 | 9.66781120e+02 2.02971950e+03 -9.42167870e+02 11 -6.09559551e+02 3.08099968e+02 -5.71187989e+02 | -6.09559551e+02 3.08099968e+02 -5.71187989e+02 12 2.60622866e+03 -8.07755106e+02 -1.04365620e+03 | 2.60622866e+03 -8.07755106e+02 -1.04365620e+03 13 1.39117896e+01 -7.87445765e+02 -6.39113928e+02 | 1.39117896e+01 -7.87445765e+02 -6.39113928e+02 14 -2.46985666e+03 -3.06912420e+03 3.48042612e+03 | -2.46985666e+03 -3.06912420e+03 3.48042612e+03 15 -1.15439752e+03 -1.09095381e+03 -1.00113307e+03 | -1.15439752e+03 -1.09095381e+03 -1.00113307e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tb (Configuration in file "config-Tb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.54556014e+00 -2.02933443e+00 1.83375298e+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)) = 6885.17306746 V(r_1+c,...,r_N+c) = 6885.17306746 V(r_1,...,r_N) = 6885.17306746 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.49533391e+02 8.45864055e+02 1.15665896e+03 | 8.49533391e+02 8.45864055e+02 1.15665896e+03 1 4.00274990e+03 1.27424714e+03 -2.43191314e+03 | 4.00274990e+03 1.27424714e+03 -2.43191314e+03 2 -4.74198882e+02 7.66605036e+02 1.21550180e+03 | -4.74198882e+02 7.66605036e+02 1.21550180e+03 3 -1.39009917e+03 -8.09074840e+01 2.99609263e+02 | -1.39009917e+03 -8.09074840e+01 2.99609263e+02 4 5.58553663e+02 -1.71631927e+02 5.15300214e+02 | 5.58553663e+02 -1.71631927e+02 5.15300214e+02 5 -8.35313566e+02 -2.15398585e+03 1.60659662e+03 | -8.35313566e+02 -2.15398585e+03 1.60659662e+03 6 -4.75585999e+03 -5.12908961e+03 5.61231208e+03 | -4.75585999e+03 -5.12908961e+03 5.61231208e+03 7 -7.70129027e+02 -9.45625224e+02 7.01023983e+02 | -7.70129027e+02 -9.45625224e+02 7.01023983e+02 8 3.07218747e+03 2.06329051e+03 -1.74122147e+03 | 3.07218747e+03 2.06329051e+03 -1.74122147e+03 9 -4.62988240e+02 3.14628558e+02 -1.23619978e+03 | -4.62988240e+02 3.14628558e+02 -1.23619978e+03 10 -1.71593398e+03 2.58542464e+03 -2.28814536e+03 | -1.71593398e+03 2.58542464e+03 -2.28814536e+03 11 -1.44139664e+03 1.61992752e+03 -1.91751491e+03 | -1.44139664e+03 1.61992752e+03 -1.91751491e+03 12 2.37907770e+03 1.07199889e+03 -8.54837337e+02 | 2.37907770e+03 1.07199889e+03 -8.54837337e+02 13 1.56369870e+02 -8.61401663e+02 -9.00977431e+02 | 1.56369870e+02 -8.61401663e+02 -9.00977431e+02 14 2.16398893e+03 2.76114316e+02 1.71014600e+03 | 2.16398893e+03 2.76114316e+02 1.71014600e+03 15 -1.33654143e+03 -1.47545891e+03 -1.44633951e+03 | -1.33654143e+03 -1.47545891e+03 -1.44633951e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tc (Configuration in file "config-Tc.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -7.65738178e-01 3.01041624e+00 -4.69727053e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 121.035324571 V(r_1+c,...,r_N+c) = 121.035324571 V(r_1,...,r_N) = 121.035324571 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.10212836e+01 7.98703138e+00 1.06782411e+01 | 1.10212836e+01 7.98703138e+00 1.06782411e+01 1 3.16951704e+02 4.64981600e+02 -1.71259717e+02 | 3.16951704e+02 4.64981600e+02 -1.71259717e+02 2 2.13175005e+02 1.89087027e+02 2.14097535e+02 | 2.13175005e+02 1.89087027e+02 2.14097535e+02 3 -3.28098021e+02 -2.36561812e+02 -1.06101853e+02 | -3.28098021e+02 -2.36561812e+02 -1.06101853e+02 4 1.79864393e+02 1.22521710e+02 1.55499722e+02 | 1.79864393e+02 1.22521710e+02 1.55499722e+02 5 -1.14599834e+02 -2.12085964e+02 -1.65623786e+02 | -1.14599834e+02 -2.12085964e+02 -1.65623786e+02 6 -2.97749515e+02 -2.35759484e+02 4.22217979e+02 | -2.97749515e+02 -2.35759484e+02 4.22217979e+02 7 -1.43950340e+01 -1.04589570e+01 -9.75067759e+00 | -1.43950340e+01 -1.04589570e+01 -9.75067759e+00 8 3.75060491e+01 4.06290974e+01 3.49707443e+01 | 3.75060491e+01 4.06290974e+01 3.49707443e+01 9 -2.41930132e+01 -3.51178848e+01 -4.79756252e+01 | -2.41930132e+01 -3.51178848e+01 -4.79756252e+01 10 7.84777344e+01 1.12913807e+02 -9.99806718e+01 | 7.84777344e+01 1.12913807e+02 -9.99806718e+01 11 -1.38182250e+01 -1.20581783e+01 -1.21673119e+01 | -1.38182250e+01 -1.20581783e+01 -1.21673119e+01 12 1.10870131e+02 -6.87617717e+01 -9.87525665e+01 | 1.10870131e+02 -6.87617717e+01 -9.87525665e+01 13 1.32368131e+01 4.47384326e+00 5.95460799e+00 | 1.32368131e+01 4.47384326e+00 5.95460799e+00 14 -1.16171923e+02 -8.84916529e+01 -7.87534861e+01 | -1.16171923e+02 -8.84916529e+01 -7.87534861e+01 15 -5.20775468e+01 -4.32984122e+01 -5.30531351e+01 | -5.20775468e+01 -4.32984122e+01 -5.30531351e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Te (Configuration in file "config-Te.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.66671484e+00 -1.17779423e+00 2.38840257e+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)) = 170.740095185 V(r_1+c,...,r_N+c) = 170.740095185 V(r_1,...,r_N) = 170.740095185 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.07579590e+02 7.58266854e+01 8.32773671e+01 | 1.07579590e+02 7.58266854e+01 8.32773671e+01 1 6.05112666e+01 -2.26164521e+02 -2.32835245e+02 | 6.05112666e+01 -2.26164521e+02 -2.32835245e+02 2 -1.58925710e+02 1.25226700e+02 1.53488761e+02 | -1.58925710e+02 1.25226700e+02 1.53488761e+02 3 -2.40705138e+02 1.01296872e+02 1.69289084e+02 | -2.40705138e+02 1.01296872e+02 1.69289084e+02 4 -4.19304566e+00 1.53599557e+00 -4.69963258e+00 | -4.19304566e+00 1.53599557e+00 -4.69963258e+00 5 -5.77677784e+02 -6.51065013e+02 4.94756759e+02 | -5.77677784e+02 -6.51065013e+02 4.94756759e+02 6 7.02920761e+01 5.24505890e+01 8.26504934e+01 | 7.02920761e+01 5.24505890e+01 8.26504934e+01 7 -1.58105635e+02 -1.78961969e+02 5.03885849e+01 | -1.58105635e+02 -1.78961969e+02 5.03885849e+01 8 2.32775554e+00 1.53102252e+00 2.44370820e+00 | 2.32775554e+00 1.53102252e+00 2.44370820e+00 9 2.53792575e+01 1.60191901e+00 -1.42953350e+01 | 2.53792575e+01 1.60191901e+00 -1.42953350e+01 10 4.51931947e+01 7.28909108e+01 -4.25841936e+01 | 4.51931947e+01 7.28909108e+01 -4.25841936e+01 11 -3.40011671e+01 1.34758626e+01 -3.20603512e+01 | -3.40011671e+01 1.34758626e+01 -3.20603512e+01 12 5.66128432e+02 6.62282541e+02 -4.88011020e+02 | 5.66128432e+02 6.62282541e+02 -4.88011020e+02 13 -5.87667398e+00 5.04809201e+00 -1.30334376e-02 | -5.87667398e+00 5.04809201e+00 -1.30334376e-02 14 3.12391457e+02 -4.59883899e+01 -1.83505503e+02 | 3.12391457e+02 -4.59883899e+01 -1.83505503e+02 15 -1.03178752e+01 -1.09872967e+01 -3.82904424e+01 | -1.03178752e+01 -1.09872967e+01 -3.82904424e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Th (Configuration in file "config-Th.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.26448462e+00 2.42549980e+00 1.54519700e+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)) = 24061.9364233 V(r_1+c,...,r_N+c) = 24061.9364233 V(r_1,...,r_N) = 24061.9364233 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.98638532e+02 8.26502893e+02 1.07251247e+03 | 3.98638532e+02 8.26502893e+02 1.07251247e+03 1 8.45788515e+03 -1.12385013e+04 1.24997112e+04 | 8.45788515e+03 -1.12385013e+04 1.24997112e+04 2 -8.65786689e+02 2.56399683e+03 4.05135353e+03 | -8.65786689e+02 2.56399683e+03 4.05135353e+03 3 -3.93518163e+03 2.67310386e+03 -5.51642296e+00 | -3.93518163e+03 2.67310386e+03 -5.51642296e+00 4 6.92546816e+02 -4.56282156e+02 1.79803017e+03 | 6.92546816e+02 -4.56282156e+02 1.79803017e+03 5 -6.91144262e+02 -2.78757627e+03 1.68604022e+03 | -6.91144262e+02 -2.78757627e+03 1.68604022e+03 6 1.54217070e+03 -6.66868959e+02 3.32332473e+03 | 1.54217070e+03 -6.66868959e+02 3.32332473e+03 7 -3.66825618e+03 -5.01298577e+03 3.27917379e+03 | -3.66825618e+03 -5.01298577e+03 3.27917379e+03 8 4.81085258e+03 3.56553042e+03 -2.76055069e+03 | 4.81085258e+03 3.56553042e+03 -2.76055069e+03 9 1.10091746e+04 6.16433185e+03 -1.20955126e+04 | 1.10091746e+04 6.16433185e+03 -1.20955126e+04 10 -1.14244752e+04 1.33139464e+04 -7.01730364e+03 | -1.14244752e+04 1.33139464e+04 -7.01730364e+03 11 -1.19082128e+04 9.94768480e+03 -1.29498354e+04 | -1.19082128e+04 9.94768480e+03 -1.29498354e+04 12 5.35126450e+03 1.69951642e+03 -6.38661245e+02 | 5.35126450e+03 1.69951642e+03 -6.38661245e+02 13 -8.70995623e+02 -3.07925593e+03 -3.57237359e+03 | -8.70995623e+02 -3.07925593e+03 -3.57237359e+03 14 1.09742463e+04 -2.94140747e+03 2.24295798e+04 | 1.09742463e+04 -2.94140747e+03 2.24295798e+04 15 -9.87272682e+03 -1.45717356e+04 -1.10999724e+04 | -9.87272682e+03 -1.45717356e+04 -1.10999724e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ti (Configuration in file "config-Ti.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 3.00888232e+00 -8.70361349e-01 2.42286377e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 294.503324128 V(r_1+c,...,r_N+c) = 294.503324128 V(r_1,...,r_N) = 294.503324128 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.53256073e+01 2.45123058e+01 2.18512501e+01 | 2.53256073e+01 2.45123058e+01 2.18512501e+01 1 2.03918428e+02 -1.01106723e+02 -2.19937018e+02 | 2.03918428e+02 -1.01106723e+02 -2.19937018e+02 2 -8.80036392e+01 2.49650886e+02 2.35863285e+02 | -8.80036392e+01 2.49650886e+02 2.35863285e+02 3 -2.27915018e+02 -1.77373938e+02 4.23000769e+01 | -2.27915018e+02 -1.77373938e+02 4.23000769e+01 4 1.56840411e+02 7.94780474e+01 1.19396101e+02 | 1.56840411e+02 7.94780474e+01 1.19396101e+02 5 -1.12166507e+02 -1.30741027e+02 -1.10263635e+02 | -1.12166507e+02 -1.30741027e+02 -1.10263635e+02 6 -7.91892465e+01 -9.18960458e+01 9.43958917e+01 | -7.91892465e+01 -9.18960458e+01 9.43958917e+01 7 -1.11577775e+02 -9.56043178e+01 1.10860651e+02 | -1.11577775e+02 -9.56043178e+01 1.10860651e+02 8 2.34195430e+02 1.79566386e+02 1.34415746e+02 | 2.34195430e+02 1.79566386e+02 1.34415746e+02 9 -2.39516731e+02 -1.36836244e+02 -1.83670116e+02 | -2.39516731e+02 -1.36836244e+02 -1.83670116e+02 10 1.10349253e+02 1.59809444e+02 -1.30889738e+02 | 1.10349253e+02 1.59809444e+02 -1.30889738e+02 11 -3.03445532e+01 2.53359520e+01 -3.24683002e+01 | -3.03445532e+01 2.53359520e+01 -3.24683002e+01 12 2.17085328e+02 1.65778302e+02 1.48213226e+02 | 2.17085328e+02 1.65778302e+02 1.48213226e+02 13 -1.49377868e+02 -2.33862563e+02 -1.54922801e+02 | -1.49377868e+02 -2.33862563e+02 -1.54922801e+02 14 1.28733281e+02 1.29011179e+02 -2.58718091e+01 | 1.28733281e+02 1.29011179e+02 -2.58718091e+01 15 -3.83563996e+01 -4.57216438e+01 -4.92728094e+01 | -3.83563996e+01 -4.57216438e+01 -4.92728094e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tl (Configuration in file "config-Tl.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 1.37313568e-01 -3.08188787e+00 5.93899461e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 18.1004061566 V(r_1+c,...,r_N+c) = 18.1004061566 V(r_1,...,r_N) = 18.1004061566 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.82002217e+01 7.48197240e+00 1.31838142e+01 | 1.82002217e+01 7.48197240e+00 1.31838142e+01 1 4.35263004e+00 -1.47013855e+01 -2.07039215e+01 | 4.35263004e+00 -1.47013855e+01 -2.07039215e+01 2 -1.20216500e+01 1.14003543e+01 7.51514557e+00 | -1.20216500e+01 1.14003543e+01 7.51514557e+00 3 -2.67775118e+01 2.31346125e+01 2.09496151e+01 | -2.67775118e+01 2.31346125e+01 2.09496151e+01 4 2.91726336e+00 3.91481465e+00 3.75955493e+00 | 2.91726336e+00 3.91481465e+00 3.75955493e+00 5 -9.58900253e+00 -1.31151853e+01 3.64677673e+00 | -9.58900253e+00 -1.31151853e+01 3.64677673e+00 6 2.12541360e+01 1.96084771e+01 3.27314607e+01 | 2.12541360e+01 1.96084771e+01 3.27314607e+01 7 -2.13017196e+01 -3.02943094e+01 -1.78067193e+01 | -2.13017196e+01 -3.02943094e+01 -1.78067193e+01 8 -2.11806045e-01 -6.73368541e-02 4.57175224e-01 | -2.11806045e-01 -6.73368541e-02 4.57175224e-01 9 -1.51284657e+01 2.35102485e+01 -2.10847797e+01 | -1.51284657e+01 2.35102485e+01 -2.10847797e+01 10 1.93899099e+00 4.78148595e+00 -1.96204402e+00 | 1.93899099e+00 4.78148595e+00 -1.96204402e+00 11 -4.06664011e+01 3.50538762e+01 -4.74957898e+01 | -4.06664011e+01 3.50538762e+01 -4.74957898e+01 12 4.84307384e+01 1.83197181e+01 4.16111894e+01 | 4.84307384e+01 1.83197181e+01 4.16111894e+01 13 -2.41543885e+01 -3.17716424e+01 -3.04089827e+01 | -2.41543885e+01 -3.17716424e+01 -3.04089827e+01 14 6.19038939e+01 -4.35874959e+01 2.83798541e+01 | 6.19038939e+01 -4.35874959e+01 2.83798541e+01 15 -9.14692900e+00 -1.36682043e+01 -1.27723490e+01 | -9.14692900e+00 -1.36682043e+01 -1.27723490e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tm (Configuration in file "config-Tm.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -8.89853313e-01 -7.70201902e-01 2.91282586e+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)) = 1632.66538055 V(r_1+c,...,r_N+c) = 1632.66538055 V(r_1,...,r_N) = 1632.66538055 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.09481839e+02 5.54281808e+02 3.16483715e+02 | 3.09481839e+02 5.54281808e+02 3.16483715e+02 1 -5.50207548e+02 -6.07323821e+02 6.57106074e+02 | -5.50207548e+02 -6.07323821e+02 6.57106074e+02 2 5.76171607e+02 1.21981641e+03 1.05184161e+03 | 5.76171607e+02 1.21981641e+03 1.05184161e+03 3 -1.25092713e+03 -5.62738643e+02 -6.54536331e+02 | -1.25092713e+03 -5.62738643e+02 -6.54536331e+02 4 1.56266664e+02 -3.79961681e+02 1.53905915e+02 | 1.56266664e+02 -3.79961681e+02 1.53905915e+02 5 -2.09222323e+01 -1.84760362e+02 5.91005267e+00 | -2.09222323e+01 -1.84760362e+02 5.91005267e+00 6 1.55463805e+02 -2.74698801e+02 3.41151414e+02 | 1.55463805e+02 -2.74698801e+02 3.41151414e+02 7 -1.51915209e+02 -1.80384594e+02 -6.06564167e+01 | -1.51915209e+02 -1.80384594e+02 -6.06564167e+01 8 1.14365730e+03 1.11422299e+03 -6.20035738e+02 | 1.14365730e+03 1.11422299e+03 -6.20035738e+02 9 -3.50150099e+02 9.52008034e+01 -6.21450294e+02 | -3.50150099e+02 9.52008034e+01 -6.21450294e+02 10 -1.15813037e+02 2.73327880e+02 -1.49697692e+02 | -1.15813037e+02 2.73327880e+02 -1.49697692e+02 11 -1.75480741e+02 1.06772829e+02 -1.86329899e+02 | -1.75480741e+02 1.06772829e+02 -1.86329899e+02 12 5.04792640e+02 -4.62147029e+02 1.22608357e+02 | 5.04792640e+02 -4.62147029e+02 1.22608357e+02 13 -4.62463902e+01 -2.03418978e+02 -1.84025762e+02 | -4.62463902e+01 -2.03418978e+02 -1.84025762e+02 14 -1.09918031e+02 -4.10632025e+02 -1.31384055e+02 | -1.09918031e+02 -4.10632025e+02 -1.31384055e+02 15 -7.42534394e+01 -9.75567921e+01 -4.08909515e+01 | -7.42534394e+01 -9.75567921e+01 -4.08909515e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ts (Configuration in file "config-Ts.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.25625042e+00 1.22140492e+00 2.60760605e+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)) = 1097.45102295 V(r_1+c,...,r_N+c) = 1097.45102295 V(r_1,...,r_N) = 1097.45102295 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.65766830e+02 4.72447316e+02 3.21106461e+02 | 4.65766830e+02 4.72447316e+02 3.21106461e+02 1 -6.25658826e+01 -7.55800267e+02 -4.74247657e+02 | -6.25658826e+01 -7.55800267e+02 -4.74247657e+02 2 -2.59596973e+02 4.44249876e+02 4.81429792e+02 | -2.59596973e+02 4.44249876e+02 4.81429792e+02 3 -2.13858844e+02 2.20817838e+01 -1.47674772e+02 | -2.13858844e+02 2.20817838e+01 -1.47674772e+02 4 1.45472172e+02 -1.57088368e+02 1.53217254e+02 | 1.45472172e+02 -1.57088368e+02 1.53217254e+02 5 -1.03149222e+03 -1.19488820e+03 1.22730547e+03 | -1.03149222e+03 -1.19488820e+03 1.22730547e+03 6 8.69015126e+01 -7.04982519e+01 1.47703212e+02 | 8.69015126e+01 -7.04982519e+01 1.47703212e+02 7 -5.02076649e+01 -6.93101825e+01 -3.24362216e+01 | -5.02076649e+01 -6.93101825e+01 -3.24362216e+01 8 1.86853881e+02 1.51932970e+02 2.91970854e+01 | 1.86853881e+02 1.51932970e+02 2.91970854e+01 9 6.71870039e+02 5.12502782e+02 -1.02088301e+03 | 6.71870039e+02 5.12502782e+02 -1.02088301e+03 10 -2.89029355e+02 3.81739206e+02 -1.23763658e+02 | -2.89029355e+02 3.81739206e+02 -1.23763658e+02 11 -5.49983840e+01 1.63475511e+01 -4.93463206e+01 | -5.49983840e+01 1.63475511e+01 -4.93463206e+01 12 1.29015263e+03 1.03035209e+03 -1.00543558e+03 | 1.29015263e+03 1.03035209e+03 -1.00543558e+03 13 2.39489749e+01 -2.41748609e+02 -1.96083379e+02 | 2.39489749e+01 -2.41748609e+02 -1.96083379e+02 14 -8.95214457e+02 -5.28155530e+02 7.06088738e+02 | -8.95214457e+02 -5.28155530e+02 7.06088738e+02 15 -1.40022583e+01 -1.41641686e+01 -1.61774126e+01 | -1.40022583e+01 -1.41641686e+01 -1.61774126e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.74778721e+00 4.77580734e-01 1.44609353e+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)) = 9086.18219515 V(r_1+c,...,r_N+c) = 9086.18219515 V(r_1,...,r_N) = 9086.18219515 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.19649742e+03 3.10507247e+03 2.32692726e+03 | 3.19649742e+03 3.10507247e+03 2.32692726e+03 1 3.46417281e+03 -5.22277841e+03 -8.82109301e+03 | 3.46417281e+03 -5.22277841e+03 -8.82109301e+03 2 -5.82745569e+03 6.10504553e+03 6.86485939e+03 | -5.82745569e+03 6.10504553e+03 6.86485939e+03 3 -3.85914045e+03 1.50093980e+03 -1.06115258e+03 | -3.85914045e+03 1.50093980e+03 -1.06115258e+03 4 1.89680469e+03 -1.69376983e+03 1.91942528e+03 | 1.89680469e+03 -1.69376983e+03 1.91942528e+03 5 6.74608553e+02 -2.08007875e+03 1.12198781e+03 | 6.74608553e+02 -2.08007875e+03 1.12198781e+03 6 1.38352781e+03 -2.05044992e+03 2.99986563e+03 | 1.38352781e+03 -2.05044992e+03 2.99986563e+03 7 -9.62030015e+02 -1.15497146e+03 1.13384420e+03 | -9.62030015e+02 -1.15497146e+03 1.13384420e+03 8 1.30383310e+03 1.67211149e+03 4.72306728e+02 | 1.30383310e+03 1.67211149e+03 4.72306728e+02 9 -6.26387924e+03 3.89244409e+03 -6.59308739e+03 | -6.26387924e+03 3.89244409e+03 -6.59308739e+03 10 -4.52657705e+02 8.14987403e+02 -2.91821271e+02 | -4.52657705e+02 8.14987403e+02 -2.91821271e+02 11 -3.89754771e+02 6.63796052e+01 -3.79322331e+02 | -3.89754771e+02 6.63796052e+01 -3.79322331e+02 12 7.29658497e+03 -3.48515010e+03 5.01247130e+03 | 7.29658497e+03 -3.48515010e+03 5.01247130e+03 13 -5.90990540e+02 -1.41956932e+03 -1.16104618e+03 | -5.90990540e+02 -1.41956932e+03 -1.16104618e+03 14 -6.18316445e+02 2.15120627e+02 -2.43758729e+03 | -6.18316445e+02 2.15120627e+02 -2.43758729e+03 15 -2.51804489e+02 -2.65333221e+02 -1.10657754e+03 | -2.51804489e+02 -2.65333221e+02 -1.10657754e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = V (Configuration in file "config-V.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.79908857e+00 1.89001376e+00 1.74949499e+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)) = 1177.96391688 V(r_1+c,...,r_N+c) = 1177.96391688 V(r_1,...,r_N) = 1177.96391688 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.44702299e+02 1.63436198e+02 1.13876799e+02 | 1.44702299e+02 1.63436198e+02 1.13876799e+02 1 1.95585206e+02 5.25132518e+02 -6.82733517e+02 | 1.95585206e+02 5.25132518e+02 -6.82733517e+02 2 2.51712918e+02 5.34133992e+02 4.35182047e+02 | 2.51712918e+02 5.34133992e+02 4.35182047e+02 3 -1.15819389e+03 1.77943013e+02 2.07592848e+02 | -1.15819389e+03 1.77943013e+02 2.07592848e+02 4 3.69425505e+02 -7.44124346e+01 2.89469817e+02 | 3.69425505e+02 -7.44124346e+01 2.89469817e+02 5 -5.69434124e+01 -2.80170403e+02 -7.19464431e+01 | -5.69434124e+01 -2.80170403e+02 -7.19464431e+01 6 -2.98515362e+02 -5.47456854e+02 7.24223713e+02 | -2.98515362e+02 -5.47456854e+02 7.24223713e+02 7 -2.81703187e+02 -4.24734175e+02 2.65473602e+02 | -2.81703187e+02 -4.24734175e+02 2.65473602e+02 8 2.41414898e+02 2.36633236e+02 1.58389264e+02 | 2.41414898e+02 2.36633236e+02 1.58389264e+02 9 -8.00636634e+02 4.86886664e+02 -7.19700418e+02 | -8.00636634e+02 4.86886664e+02 -7.19700418e+02 10 8.40268126e+02 1.26939851e+03 8.14901865e+02 | 8.40268126e+02 1.26939851e+03 8.14901865e+02 11 -8.44159780e+02 -9.50085694e+02 -1.10675978e+03 | -8.44159780e+02 -9.50085694e+02 -1.10675978e+03 12 7.09560761e+02 -6.85360951e+02 5.16938862e+02 | 7.09560761e+02 -6.85360951e+02 5.16938862e+02 13 -7.84749874e+00 -5.69920642e+01 -6.37823295e+01 | -7.84749874e+00 -5.69920642e+01 -6.37823295e+01 14 7.80172287e+02 -3.11842924e+02 -7.53990163e+02 | 7.80172287e+02 -3.11842924e+02 -7.53990163e+02 15 -8.48422371e+01 -6.25086322e+01 -1.27136163e+02 | -8.48422371e+01 -6.25086322e+01 -1.27136163e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -3.10397224e+00 -3.72602484e-01 -3.10045350e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 13711.7285792 V(r_1+c,...,r_N+c) = 13711.7285792 V(r_1,...,r_N) = 13711.7285792 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.96764854e+03 5.67897085e+03 4.55881159e+03 | 5.96764854e+03 5.67897085e+03 4.55881159e+03 1 -1.23563918e+04 -2.07619330e+03 -6.31364038e+03 | -1.23563918e+04 -2.07619330e+03 -6.31364038e+03 2 -1.14971453e+02 4.44290286e+02 4.54402438e+02 | -1.14971453e+02 4.44290286e+02 4.54402438e+02 3 -2.12463800e+03 1.99938265e+03 1.26575868e+03 | -2.12463800e+03 1.99938265e+03 1.26575868e+03 4 4.69445731e+03 -7.09015435e+03 6.36347714e+03 | 4.69445731e+03 -7.09015435e+03 6.36347714e+03 5 1.08058649e+03 -1.26141117e+03 -8.78179365e+02 | 1.08058649e+03 -1.26141117e+03 -8.78179365e+02 6 1.43605545e+04 1.34094721e+04 1.59442994e+04 | 1.43605545e+04 1.34094721e+04 1.59442994e+04 7 -1.52573332e+04 -1.38441240e+04 -1.39380723e+04 | -1.52573332e+04 -1.38441240e+04 -1.39380723e+04 8 2.97618764e+03 4.18372694e+03 -3.81476591e+03 | 2.97618764e+03 4.18372694e+03 -3.81476591e+03 9 6.99381019e+02 -3.09912187e+01 -1.62984146e+03 | 6.99381019e+02 -3.09912187e+01 -1.62984146e+03 10 -5.72698078e+01 9.69836909e+02 3.22462095e+02 | -5.72698078e+01 9.69836909e+02 3.22462095e+02 11 -1.13268507e+04 1.29436291e+04 -1.24251859e+04 | -1.13268507e+04 1.29436291e+04 -1.24251859e+04 12 1.07799301e+03 4.98085682e+02 3.49915355e+02 | 1.07799301e+03 4.98085682e+02 3.49915355e+02 13 -3.27348493e+02 -8.27996544e+02 -8.52438190e+02 | -3.27348493e+02 -8.27996544e+02 -8.52438190e+02 14 1.27410193e+04 -1.21198415e+04 1.32160265e+04 | 1.27410193e+04 -1.21198415e+04 1.32160265e+04 15 -2.03302432e+03 -2.87668251e+03 -2.62302979e+03 | -2.03302432e+03 -2.87668251e+03 -2.62302979e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Xe (Configuration in file "config-Xe.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 6.41295952e-01 2.95747691e+00 8.43607865e-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)) = 0.824985355113 V(r_1+c,...,r_N+c) = 0.824985355113 V(r_1,...,r_N) = 0.824985355113 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.61300120e-01 2.94355719e-01 1.09540265e-01 | 1.61300120e-01 2.94355719e-01 1.09540265e-01 1 -2.24860735e+00 3.30584488e+00 -4.18492711e+00 | -2.24860735e+00 3.30584488e+00 -4.18492711e+00 2 3.38768533e-02 1.35645796e-01 1.66420681e-01 | 3.38768533e-02 1.35645796e-01 1.66420681e-01 3 -2.13725872e+00 -1.51423318e+00 1.36816778e+00 | -2.13725872e+00 -1.51423318e+00 1.36816778e+00 4 3.62070668e+00 -2.58653603e+00 2.88512422e+00 | 3.62070668e+00 -2.58653603e+00 2.88512422e+00 5 8.89144001e-01 -9.29885888e-01 7.74468581e-01 | 8.89144001e-01 -9.29885888e-01 7.74468581e-01 6 -1.28902049e+00 -9.35979604e-01 1.29869609e+00 | -1.28902049e+00 -9.35979604e-01 1.29869609e+00 7 -2.07779505e-01 -2.08256039e-01 -3.66424323e-02 | -2.07779505e-01 -2.08256039e-01 -3.66424323e-02 8 2.28832151e-01 9.09341725e-02 8.29780866e-02 | 2.28832151e-01 9.09341725e-02 8.29780866e-02 9 -1.72505813e-01 -3.28928870e-02 -9.49361272e-02 | -1.72505813e-01 -3.28928870e-02 -9.49361272e-02 10 1.85584980e+00 1.49350740e+00 -1.41699804e+00 | 1.85584980e+00 1.49350740e+00 -1.41699804e+00 11 -1.04879377e-02 -1.97982005e-03 -6.96951170e-02 | -1.04879377e-02 -1.97982005e-03 -6.96951170e-02 12 5.09555276e-01 3.36426087e-01 3.59867076e-01 | 5.09555276e-01 3.36426087e-01 3.59867076e-01 13 -7.40932682e-02 -6.37186388e-01 -7.53374782e-01 | -7.40932682e-02 -6.37186388e-01 -7.53374782e-01 14 -8.50213437e-01 1.45273733e+00 -3.15973665e-02 | -8.50213437e-01 1.45273733e+00 -3.15973665e-02 15 -3.09298370e-01 -2.62501543e-01 -4.57091796e-01 | -3.09298370e-01 -2.62501543e-01 -4.57091796e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Y (Configuration in file "config-Y.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -2.63450775e+00 1.60226610e+00 6.01428855e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 15012.4122792 V(r_1+c,...,r_N+c) = 15012.4122792 V(r_1,...,r_N) = 15012.4122792 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.19663740e+03 2.30344316e+03 1.56265065e+03 | 2.19663740e+03 2.30344316e+03 1.56265065e+03 1 1.78943603e+03 -2.21509738e+03 -6.39280141e+03 | 1.78943603e+03 -2.21509738e+03 -6.39280141e+03 2 -4.15952515e+03 6.05805986e+03 4.13093621e+03 | -4.15952515e+03 6.05805986e+03 4.13093621e+03 3 -6.49893553e+03 2.69694508e+03 -1.97576861e+03 | -6.49893553e+03 2.69694508e+03 -1.97576861e+03 4 2.66730731e+03 -2.48785470e+03 1.95142921e+03 | 2.66730731e+03 -2.48785470e+03 1.95142921e+03 5 3.75168163e+03 -4.55854587e+03 3.08814052e+03 | 3.75168163e+03 -4.55854587e+03 3.08814052e+03 6 2.54269906e+03 -3.89824133e+03 5.03478993e+03 | 2.54269906e+03 -3.89824133e+03 5.03478993e+03 7 -5.41436945e+03 -7.02304864e+03 4.03162226e+03 | -5.41436945e+03 -7.02304864e+03 4.03162226e+03 8 1.06945305e+03 7.66525755e+02 3.40248169e+02 | 1.06945305e+03 7.66525755e+02 3.40248169e+02 9 3.29664740e+03 -3.11701849e+03 -4.54942032e+03 | 3.29664740e+03 -3.11701849e+03 -4.54942032e+03 10 -1.94310901e+03 4.93247460e+03 3.78356035e+03 | -1.94310901e+03 4.93247460e+03 3.78356035e+03 11 -5.99747549e+03 4.03236383e+03 -5.77040568e+03 | -5.99747549e+03 4.03236383e+03 -5.77040568e+03 12 7.77934642e+03 5.30946592e+03 4.71372796e+03 | 7.77934642e+03 5.30946592e+03 4.71372796e+03 13 -4.63276079e+03 -5.59850499e+03 -6.49114190e+03 | -4.63276079e+03 -5.59850499e+03 -6.49114190e+03 14 5.61727729e+03 4.91013120e+03 -1.27075148e+03 | 5.61727729e+03 4.91013120e+03 -1.27075148e+03 15 -2.06431014e+03 -2.11109800e+03 -2.18681585e+03 | -2.06431014e+03 -2.11109800e+03 -2.18681585e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Yb (Configuration in file "config-Yb.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.56689527e+00 -2.62091405e+00 7.38412589e-01 Energy requirement: V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and c is a translation vector. V(-(r_1+c),...,-(r_N+c)) = 517.367823662 V(r_1+c,...,r_N+c) = 517.367823662 V(r_1,...,r_N) = 517.367823662 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.90711655e+01 8.88540526e+01 8.22194250e+01 | 6.90711655e+01 8.88540526e+01 8.22194250e+01 1 -5.40820087e+02 5.56544428e+02 -5.53601731e+02 | -5.40820087e+02 5.56544428e+02 -5.53601731e+02 2 -3.03026254e+01 3.14281202e+01 2.58159171e+01 | -3.03026254e+01 3.14281202e+01 2.58159171e+01 3 -6.88439036e+01 3.77755404e+01 2.29338315e+01 | -6.88439036e+01 3.77755404e+01 2.29338315e+01 4 5.92870475e+02 -6.26339545e+02 6.29009008e+02 | 5.92870475e+02 -6.26339545e+02 6.29009008e+02 5 1.77262341e+02 -2.42921217e+02 1.32296226e+02 | 1.77262341e+02 -2.42921217e+02 1.32296226e+02 6 -4.21571160e+01 -8.53633068e+00 8.65277120e+01 | -4.21571160e+01 -8.53633068e+00 8.65277120e+01 7 -9.06697249e+01 -1.02236711e+02 2.74476431e+01 | -9.06697249e+01 -1.02236711e+02 2.74476431e+01 8 9.31945173e+01 1.20159295e+02 -9.45957535e+01 | 9.31945173e+01 1.20159295e+02 -9.45957535e+01 9 -5.66161854e+01 5.73088995e+01 -9.94368540e+01 | -5.66161854e+01 5.73088995e+01 -9.94368540e+01 10 9.00594787e+01 1.38290489e+02 8.13191287e+01 | 9.00594787e+01 1.38290489e+02 8.13191287e+01 11 -1.10875289e+02 -8.30003902e+01 -1.00162483e+02 | -1.10875289e+02 -8.30003902e+01 -1.00162483e+02 12 1.17341594e+02 -5.75839125e+01 4.44508300e+01 | 1.17341594e+02 -5.75839125e+01 4.44508300e+01 13 4.75308480e+01 -1.08870047e+02 -1.52993614e+02 | 4.75308480e+01 -1.08870047e+02 -1.52993614e+02 14 -2.05397930e+02 2.13827821e+02 -1.20270782e+02 | -2.05397930e+02 2.13827821e+02 -1.20270782e+02 15 -4.16475579e+01 -1.47004915e+01 -1.09585028e+01 | -4.16475579e+01 -1.47004915e+01 -1.09585028e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zn (Configuration in file "config-Zn.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.71923445e+00 1.60167003e+00 2.08530344e+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)) = -6.58418894416 V(r_1+c,...,r_N+c) = -6.58418894416 V(r_1,...,r_N) = -6.58418894416 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.33408055e-01 -2.50989170e-01 -2.64142359e-01 | -2.33408055e-01 -2.50989170e-01 -2.64142359e-01 1 -1.34738968e+00 -3.43491786e-01 1.26077880e+00 | -1.34738968e+00 -3.43491786e-01 1.26077880e+00 2 2.19371936e-01 -4.00488345e-01 -3.91748209e-01 | 2.19371936e-01 -4.00488345e-01 -3.91748209e-01 3 1.64300460e-01 8.99412780e-02 -1.22188149e-01 | 1.64300460e-01 8.99412780e-02 -1.22188149e-01 4 -4.16366966e-01 1.83344109e-01 -4.69451882e-01 | -4.16366966e-01 1.83344109e-01 -4.69451882e-01 5 5.98141195e-01 -5.11923006e-01 -8.01372829e-01 | 5.98141195e-01 -5.11923006e-01 -8.01372829e-01 6 -4.35793569e-01 1.13060884e+00 3.26660646e-01 | -4.35793569e-01 1.13060884e+00 3.26660646e-01 7 -1.42240485e-01 -2.26709883e-01 2.98860967e-01 | -1.42240485e-01 -2.26709883e-01 2.98860967e-01 8 7.33386907e-01 8.91617600e-01 5.35626413e-02 | 7.33386907e-01 8.91617600e-01 5.35626413e-02 9 -7.32065181e-01 -8.07023985e-01 4.84633195e-02 | -7.32065181e-01 -8.07023985e-01 4.84633195e-02 10 7.15600066e-03 -4.63888820e-01 -2.29857609e-02 | 7.15600066e-03 -4.63888820e-01 -2.29857609e-02 11 3.53584159e-01 -1.56604292e-01 4.13337130e-01 | 3.53584159e-01 -1.56604292e-01 4.13337130e-01 12 1.58170210e-01 -4.88506684e-01 -3.68580515e-01 | 1.58170210e-01 -4.88506684e-01 -3.68580515e-01 13 -1.01846706e-01 4.15530617e-01 3.19272338e-01 | -1.01846706e-01 4.15530617e-01 3.19272338e-01 14 9.63692714e-01 6.66022346e-01 -6.55710898e-01 | 9.63692714e-01 6.66022346e-01 -6.55710898e-01 15 2.11307059e-01 2.72561184e-01 3.75244763e-01 | 2.11307059e-01 2.72561184e-01 3.75244763e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zr (Configuration in file "config-Zr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = -1.98232410e+00 -4.67236457e-01 2.39200452e+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)) = 7867.01294522 V(r_1+c,...,r_N+c) = 7867.01294522 V(r_1,...,r_N) = 7867.01294522 Forces requirement: f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, and c is a translation vector. i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.13936418e+03 7.33826862e+03 8.29019724e+03 | 8.13936418e+03 7.33826862e+03 8.29019724e+03 1 -6.90718657e+03 -7.19020156e+03 -8.80547065e+03 | -6.90718657e+03 -7.19020156e+03 -8.80547065e+03 2 -1.00238311e+03 1.57288841e+03 1.57675576e+03 | -1.00238311e+03 1.57288841e+03 1.57675576e+03 3 -3.60397455e+03 3.07501919e+03 5.61455224e+02 | -3.60397455e+03 3.07501919e+03 5.61455224e+02 4 1.27193820e+03 5.82113588e+02 1.78843201e+03 | 1.27193820e+03 5.82113588e+02 1.78843201e+03 5 -1.27401203e+03 -2.16744797e+03 -5.45336435e+02 | -1.27401203e+03 -2.16744797e+03 -5.45336435e+02 6 1.29879361e+03 -1.51986899e+03 2.43317605e+03 | 1.29879361e+03 -1.51986899e+03 2.43317605e+03 7 -9.65697679e+02 -1.39629480e+03 -3.93000919e+02 | -9.65697679e+02 -1.39629480e+03 -3.93000919e+02 8 1.81823527e+03 1.72987828e+03 4.28071443e+02 | 1.81823527e+03 1.72987828e+03 4.28071443e+02 9 -6.06617626e+02 8.51534606e+02 -6.16299717e+03 | -6.06617626e+02 8.51534606e+02 -6.16299717e+03 10 -1.83034526e+03 2.89654898e+03 8.92202390e+02 | -1.83034526e+03 2.89654898e+03 8.92202390e+02 11 -4.01639901e+02 1.26658124e+02 -3.84386040e+02 | -4.01639901e+02 1.26658124e+02 -3.84386040e+02 12 4.15418728e+03 -1.78556914e+03 1.90667199e+03 | 4.15418728e+03 -1.78556914e+03 1.90667199e+03 13 -2.84757421e+02 -7.89904172e+02 -7.31613394e+02 | -2.84757421e+02 -7.89904172e+02 -7.31613394e+02 14 3.92647477e+02 -3.15006106e+03 -7.24638117e+02 | 3.92647477e+02 -3.15006106e+03 -7.24638117e+02 15 -1.98551876e+02 -1.73562115e+02 -1.29519380e+02 | -1.98551876e+02 -1.73562115e+02 -1.29519380e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- 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 Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZr.xyz") ------------------------------------------------------------------------------------------------------------------------- Translation vector = 2.53846860e+00 1.26946045e+00 -1.34694163e+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)) = 30955.8807507 V(r_1+c,...,r_N+c) = 30955.8807507 V(r_1,...,r_N) = 30955.8807507 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 5.76134495e+00 1.50304377e+02 6.05733848e+01 | 5.76134495e+00 1.50304377e+02 6.05733848e+01 1 -2.35823273e+02 -2.43928577e+02 1.48754400e+02 | -2.35823273e+02 -2.43928577e+02 1.48754400e+02 2 6.09923466e+03 8.42084822e+03 5.63617922e+03 | 6.09923466e+03 8.42084822e+03 5.63617922e+03 3 -6.00437683e+03 -8.35479784e+03 -5.75615115e+03 | -6.00437683e+03 -8.35479784e+03 -5.75615115e+03 4 -1.69506243e+02 6.99127885e+01 6.74265529e+01 | -1.69506243e+02 6.99127885e+01 6.74265529e+01 5 -4.15384132e-01 -4.38202975e-02 -5.51775046e-01 | -4.15384132e-01 -4.38202975e-02 -5.51775046e-01 6 3.13757584e-03 -2.21982674e-02 -1.65935370e-02 | 3.13757584e-03 -2.21982674e-02 -1.65935370e-02 7 -7.38025135e+01 -4.08596215e+01 8.85067515e+01 | -7.38025135e+01 -4.08596215e+01 8.85067515e+01 8 8.14709225e+01 -1.64070796e+02 5.60368218e+01 | 8.14709225e+01 -1.64070796e+02 5.60368218e+01 9 8.25120336e+02 -6.02200517e+02 -3.57416697e+02 | 8.25120336e+02 -6.02200517e+02 -3.57416697e+02 10 -3.82879810e+02 3.39839423e+02 8.59787553e+02 | -3.82879810e+02 3.39839423e+02 8.59787553e+02 11 1.90919200e+02 1.01333170e+02 -2.41850736e+02 | 1.90919200e+02 1.01333170e+02 -2.41850736e+02 12 -1.02539876e+02 7.83430189e+01 1.01832787e+02 | -1.02539876e+02 7.83430189e+01 1.01832787e+02 13 -3.24555035e-01 -1.63503374e+00 -1.40979436e+00 | -3.24555035e-01 -1.63503374e+00 -1.40979436e+00 14 1.83412981e+01 -7.31984635e+00 2.13606374e+01 | 1.83412981e+01 -7.31984635e+00 2.13606374e+01 15 -3.07238515e+02 2.21045150e+02 3.95548255e+02 | -3.07238515e+02 2.21045150e+02 3.95548255e+02 16 5.10518361e+02 3.29606012e+02 5.37569938e+02 | 5.10518361e+02 3.29606012e+02 5.37569938e+02 17 1.27507740e+04 -1.37505847e+04 -1.38674668e+04 | 1.27507740e+04 -1.37505847e+04 -1.38674668e+04 18 -1.31120445e+04 1.30247220e+04 1.48573686e+04 | -1.31120445e+04 1.30247220e+04 1.48573686e+04 19 -3.01969205e+03 2.83495121e+03 -1.56247979e+03 | -3.01969205e+03 2.83495121e+03 -1.56247979e+03 20 -6.84287128e+02 2.65628723e+02 6.30062173e+02 | -6.84287128e+02 2.65628723e+02 6.30062173e+02 21 1.49363224e+03 -1.57257738e+03 1.31421124e+03 | 1.49363224e+03 -1.57257738e+03 1.31421124e+03 22 1.07718723e+02 2.69134673e+02 1.01432491e+03 | 1.07718723e+02 2.69134673e+02 1.01432491e+03 23 -2.20713848e+02 6.13327581e+02 1.74929270e+01 | -2.20713848e+02 6.13327581e+02 1.74929270e+01 24 -3.79149797e+00 3.06054002e+00 -5.34467566e+00 | -3.79149797e+00 3.06054002e+00 -5.34467566e+00 25 7.11169512e+00 -3.30460838e+01 3.32097356e+01 | 7.11169512e+00 -3.30460838e+01 3.32097356e+01 26 1.90100778e+03 -2.58920141e+03 2.52841373e+03 | 1.90100778e+03 -2.58920141e+03 2.52841373e+03 27 7.71790327e+03 6.76586064e+02 -5.33600641e+02 | 7.71790327e+03 6.76586064e+02 -5.33600641e+02 28 5.75334378e+02 1.08422447e+03 9.83464707e+02 | 5.75334378e+02 1.08422447e+03 9.83464707e+02 29 -8.14715246e+03 -2.68887210e+03 2.31580055e+02 | -8.14715246e+03 -2.68887210e+03 2.31580055e+02 30 5.73214096e+02 1.02894945e+03 1.42684472e+03 | 5.73214096e+02 1.02894945e+03 1.42684472e+03 31 -1.06916213e+03 -1.41757958e+03 -1.03158178e+03 | -1.06916213e+03 -1.41757958e+03 -1.03158178e+03 32 4.70778359e+03 4.76528005e+03 4.09153844e+03 | 4.70778359e+03 4.76528005e+03 4.09153844e+03 33 -4.60823668e+03 -4.54497204e+03 -4.17084315e+03 | -4.60823668e+03 -4.54497204e+03 -4.17084315e+03 34 -2.66164163e+01 3.46597386e+00 5.71067981e+00 | -2.66164163e+01 3.46597386e+00 5.71067981e+00 35 -6.70298014e+01 -1.20149331e+02 1.62799612e+02 | -6.70298014e+01 -1.20149331e+02 1.62799612e+02 36 -3.52845623e-01 5.85303894e+00 -3.07138604e+01 | -3.52845623e-01 5.85303894e+00 -3.07138604e+01 37 3.94639228e+02 3.83497980e+02 5.66661196e+02 | 3.94639228e+02 3.83497980e+02 5.66661196e+02 38 1.79135922e+03 9.68710775e+02 1.40721429e+03 | 1.79135922e+03 9.68710775e+02 1.40721429e+03 39 -2.44030151e+03 -1.29442408e+03 -7.09201235e+02 | -2.44030151e+03 -1.29442408e+03 -7.09201235e+02 40 1.24820143e+01 -1.76808110e+01 -6.93160905e+00 | 1.24820143e+01 -1.76808110e+01 -6.93160905e+00 41 -6.14097059e+00 3.00308624e+01 1.03591369e+02 | -6.14097059e+00 3.00308624e+01 1.03591369e+02 42 -3.47693977e+02 3.44161164e+02 -4.10807101e+02 | -3.47693977e+02 3.44161164e+02 -4.10807101e+02 43 1.50777554e+02 2.80544059e+02 4.72971955e+02 | 1.50777554e+02 2.80544059e+02 4.72971955e+02 44 3.22526040e+01 -2.55490939e+01 2.67814848e+01 | 3.22526040e+01 -2.55490939e+01 2.67814848e+01 45 5.80427665e+00 -3.65326055e+01 3.92548439e+00 | 5.80427665e+00 -3.65326055e+01 3.92548439e+00 46 4.63979441e+01 2.80135495e+01 5.23133205e+01 | 4.63979441e+01 2.80135495e+01 5.23133205e+01 47 -3.37399296e+02 2.21674865e+02 -3.81744000e+02 | -3.37399296e+02 2.21674865e+02 -3.81744000e+02 48 8.68070861e+02 1.06872962e+03 -1.18116863e+03 | 8.68070861e+02 1.06872962e+03 -1.18116863e+03 49 1.81483744e+01 2.78900564e+01 -2.84091273e+01 | 1.81483744e+01 2.78900564e+01 -2.84091273e+01 50 8.68067630e+00 -8.30832906e+01 2.63076375e+01 | 8.68067630e+00 -8.30832906e+01 2.63076375e+01 51 9.44215117e+02 9.34902490e+02 1.13236197e+03 | 9.44215117e+02 9.34902490e+02 1.13236197e+03 52 3.34376680e-02 -6.63655576e-02 8.48831840e-02 | 3.34376680e-02 -6.63655576e-02 8.48831840e-02 53 1.80624326e+01 -1.49277587e+01 -1.27666849e+01 | 1.80624326e+01 -1.49277587e+01 -1.27666849e+01 54 -1.14334905e+03 1.13381527e+03 -2.13656088e+03 | -1.14334905e+03 1.13381527e+03 -2.13656088e+03 55 -5.60220131e+03 -8.23857795e+03 4.04288237e+03 | -5.60220131e+03 -8.23857795e+03 4.04288237e+03 56 1.31435034e+03 8.14844203e+02 7.66816146e+02 | 1.31435034e+03 8.14844203e+02 7.66816146e+02 57 5.32902612e+02 -2.49938280e+03 -2.08485897e+03 | 5.32902612e+02 -2.49938280e+03 -2.08485897e+03 58 -5.94543493e+02 6.49726527e+02 5.01310669e+02 | -5.94543493e+02 6.49726527e+02 5.01310669e+02 59 -4.40479805e+02 -6.41325386e+02 -5.54689131e+02 | -4.40479805e+02 -6.41325386e+02 -5.54689131e+02 60 3.99371822e+02 5.11620894e+02 -9.03903382e+02 | 3.99371822e+02 5.11620894e+02 -9.03903382e+02 61 -6.38610103e+01 -1.06315689e+03 8.62088701e+02 | -6.38610103e+01 -1.06315689e+03 8.62088701e+02 62 -2.25918381e+01 3.00155682e+01 -3.70471882e+01 | -2.25918381e+01 3.00155682e+01 -3.70471882e+01 63 -8.50395710e+01 -9.96696706e+01 2.20510241e+02 | -8.50395710e+01 -9.96696706e+01 2.20510241e+02 64 1.31556946e+02 7.36772673e+01 -2.00423462e+02 | 1.31556946e+02 7.36772673e+01 -2.00423462e+02 65 -9.75464600e+00 -3.34630588e+01 2.27494258e+00 | -9.75464600e+00 -3.34630588e+01 2.27494258e+00 66 9.56839465e+01 1.12734205e+02 -5.45064992e+01 | 9.56839465e+01 1.12734205e+02 -5.45064992e+01 67 9.65827498e+01 -1.05693655e+02 -8.39116766e+01 | 9.65827498e+01 -1.05693655e+02 -8.39116766e+01 68 -1.29152915e+02 2.14456742e+02 7.02109289e+01 | -1.29152915e+02 2.14456742e+02 7.02109289e+01 69 -1.92756407e+02 2.19908931e+02 1.54474977e+02 | -1.92756407e+02 2.19908931e+02 1.54474977e+02 70 8.53709888e+02 7.15981939e+02 -5.88791262e+02 | 8.53709888e+02 7.15981939e+02 -5.88791262e+02 71 -2.10637091e+02 -2.28858352e+02 -1.71750631e+02 | -2.10637091e+02 -2.28858352e+02 -1.71750631e+02 72 4.82300021e+02 6.23038984e+02 4.71138175e+02 | 4.82300021e+02 6.23038984e+02 4.71138175e+02 73 -4.63845098e+02 -5.70880964e+02 -5.72601906e+02 | -4.63845098e+02 -5.70880964e+02 -5.72601906e+02 74 1.57446702e+03 1.45723844e+03 1.06504419e+03 | 1.57446702e+03 1.45723844e+03 1.06504419e+03 75 5.82317169e+03 4.01560050e+03 2.11298890e+03 | 5.82317169e+03 4.01560050e+03 2.11298890e+03 76 -9.54245054e+02 8.13985639e+02 8.23222400e+02 | -9.54245054e+02 8.13985639e+02 8.23222400e+02 77 6.70829703e+01 -1.55542847e+02 -1.22588333e+02 | 6.70829703e+01 -1.55542847e+02 -1.22588333e+02 78 -5.39280726e+02 -1.31309125e+02 -3.48530122e+02 | -5.39280726e+02 -1.31309125e+02 -3.48530122e+02 79 -2.50855795e+02 3.02887466e+02 8.31999868e+01 | -2.50855795e+02 3.02887466e+02 8.31999868e+01 80 2.00714502e+01 -2.77724695e+01 2.01630415e+01 | 2.00714502e+01 -2.77724695e+01 2.01630415e+01 81 -1.22491536e+02 1.81802753e+02 -3.92822550e+01 | -1.22491536e+02 1.81802753e+02 -3.92822550e+01 82 6.86952978e+01 -1.09460637e+02 -4.56773871e+01 | 6.86952978e+01 -1.09460637e+02 -4.56773871e+01 83 6.91636851e+02 6.36347629e+02 -3.87260089e+02 | 6.91636851e+02 6.36347629e+02 -3.87260089e+02 84 -2.29588318e+03 -2.61378588e+03 1.85850111e+03 | -2.29588318e+03 -2.61378588e+03 1.85850111e+03 85 2.95372431e+01 6.30222492e+01 4.17542092e+01 | 2.95372431e+01 6.30222492e+01 4.17542092e+01 86 5.77376745e+03 8.30437807e+03 -3.82761047e+03 | 5.77376745e+03 8.30437807e+03 -3.82761047e+03 87 -2.24311718e+03 2.10727162e+03 1.48723522e+03 | -2.24311718e+03 2.10727162e+03 1.48723522e+03 88 2.50967230e+02 2.72429737e+01 -3.67089780e+01 | 2.50967230e+02 2.72429737e+01 -3.67089780e+01 89 -1.42850611e+01 -1.11941463e+02 8.20850983e+01 | -1.42850611e+01 -1.11941463e+02 8.20850983e+01 90 -1.02572200e+01 1.19078297e+01 -1.34018157e+01 | -1.02572200e+01 1.19078297e+01 -1.34018157e+01 91 2.10798131e+03 -2.01895531e+03 -1.18501415e+03 | 2.10798131e+03 -2.01895531e+03 -1.18501415e+03 92 -4.20631441e+02 3.51206316e+03 3.13449896e+03 | -4.20631441e+02 3.51206316e+03 3.13449896e+03 93 7.90921920e+03 -9.07134060e+03 3.21798685e+03 | 7.90921920e+03 -9.07134060e+03 3.21798685e+03 94 -4.05109896e+02 4.78902401e+02 -7.16822217e+01 | -4.05109896e+02 4.78902401e+02 -7.16822217e+01 95 -1.99155676e+03 -1.14980022e+03 1.41131162e+03 | -1.99155676e+03 -1.14980022e+03 1.41131162e+03 96 3.29984984e+02 4.34724439e+02 4.14834646e+02 | 3.29984984e+02 4.34724439e+02 4.14834646e+02 97 -1.07137814e+03 1.06811036e+03 -2.50948854e+03 | -1.07137814e+03 1.06811036e+03 -2.50948854e+03 98 4.33836295e+01 1.18016050e+03 7.80099165e+02 | 4.33836295e+01 1.18016050e+03 7.80099165e+02 99 2.77947656e+02 -1.22981643e+03 -1.92051148e+03 | 2.77947656e+02 -1.22981643e+03 -1.92051148e+03 100 -1.32757545e+03 1.15316395e+03 1.04432518e+03 | -1.32757545e+03 1.15316395e+03 1.04432518e+03 101 -1.70081171e+01 2.18678395e+01 -2.14991050e+01 | -1.70081171e+01 2.18678395e+01 -2.14991050e+01 102 8.20132710e+00 5.77170183e+00 -1.88378627e+01 | 8.20132710e+00 5.77170183e+00 -1.88378627e+01 103 -3.59722960e+01 3.59381151e+01 -3.91961213e+01 | -3.59722960e+01 3.59381151e+01 -3.91961213e+01 104 1.39934376e+03 -1.97394826e+03 1.75239644e+03 | 1.39934376e+03 -1.97394826e+03 1.75239644e+03 105 -4.56301900e+02 6.38217590e+02 -4.18238616e+02 | -4.56301900e+02 6.38217590e+02 -4.18238616e+02 106 6.17378213e+02 -4.06692865e+02 1.79765148e+02 | 6.17378213e+02 -4.06692865e+02 1.79765148e+02 107 7.43487535e+01 5.80740961e+01 -1.39419293e+02 | 7.43487535e+01 5.80740961e+01 -1.39419293e+02 108 -4.81671658e+02 7.57754420e+02 -8.64939481e+02 | -4.81671658e+02 7.57754420e+02 -8.64939481e+02 109 -6.28473391e+01 4.00276962e+01 -7.27149644e+01 | -6.28473391e+01 4.00276962e+01 -7.27149644e+01 110 3.65792400e+01 1.81732790e+00 3.41746505e+00 | 3.65792400e+01 1.81732790e+00 3.41746505e+00 111 -1.51401887e+00 -2.23807557e+00 -4.28668671e+00 | -1.51401887e+00 -2.23807557e+00 -4.28668671e+00 112 3.76688042e+03 2.33554684e+03 3.43464732e+03 | 3.76688042e+03 2.33554684e+03 3.43464732e+03 113 -2.73463090e+03 -2.47864043e+03 -3.56937561e+03 | -2.73463090e+03 -2.47864043e+03 -3.56937561e+03 114 -6.22705241e+01 9.85730954e+01 9.47592217e+01 | -6.22705241e+01 9.85730954e+01 9.47592217e+01 115 -2.30118971e+03 2.38783051e+03 -3.03614832e+03 | -2.30118971e+03 2.38783051e+03 -3.03614832e+03 116 -3.89335379e+03 -5.11288334e+03 -5.46633482e+03 | -3.89335379e+03 -5.11288334e+03 -5.46633482e+03 117 1.43217150e+02 1.59305062e+02 -3.14948752e+02 | 1.43217150e+02 1.59305062e+02 -3.14948752e+02 118 3.65235293e+02 1.40151017e+02 -2.88436485e+02 | 3.65235293e+02 1.40151017e+02 -2.88436485e+02 119 -7.50834370e+01 7.09695272e+01 -1.10349006e+02 | -7.50834370e+01 7.09695272e+01 -1.10349006e+02 120 2.35020612e+03 2.48291189e+03 3.20822219e+03 | 2.35020612e+03 2.48291189e+03 3.20822219e+03 121 -2.07383313e+03 -2.78368630e+03 -3.36351498e+03 | -2.07383313e+03 -2.78368630e+03 -3.36351498e+03 122 1.97272218e+03 -2.21995119e+03 3.38893593e+03 | 1.97272218e+03 -2.21995119e+03 3.38893593e+03 123 -2.85990764e+02 -5.75916217e+02 -2.61530100e+02 | -2.85990764e+02 -5.75916217e+02 -2.61530100e+02 124 1.09251521e+01 9.87797773e+00 -1.59908268e+01 | 1.09251521e+01 9.87797773e+00 -1.59908268e+01 125 9.69767790e+02 -1.07750069e+03 -1.52258720e+03 | 9.69767790e+02 -1.07750069e+03 -1.52258720e+03 126 -7.54023810e+03 6.04976602e+03 -7.67792833e+03 | -7.54023810e+03 6.04976602e+03 -7.67792833e+03 127 -4.51642947e+02 -3.81286631e+02 -4.00379682e+02 | -4.51642947e+02 -3.81286631e+02 -4.00379682e+02 ------------------------------------------------------------------------------------------------------------------------- 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. === Verification check vc-inversion-symmetry end (2018-12-15 06:05:01) ===