Model Extended KIM ID =
=== Verification check vc-inversion-symmetry start (2019-07-11 07:24:10) ===
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!!!!! VERIFICATION CHECK: vc-inversion-symmetry !!!!!
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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
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Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20
random seed = 13
lattice constant (orig) = 3.000
perturbation amplitude = 0.300
number unit cells per side = 2
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MONOATOMIC STRUCTURE -- Species = Ac (Configuration in file "config-Ac.xyz")
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Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 86657.38688554132
V(r_1+c,...,r_N+c) = 86657.38688554132
V(r_1,...,r_N) = 86657.38688554132
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
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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
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PASS: Energies and forces are the same to within a relative error of 1e-08
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MONOATOMIC STRUCTURE -- Species = Ag (Configuration in file "config-Ag.xyz")
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Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 57.10471730538666
V(r_1+c,...,r_N+c) = 57.10471730538666
V(r_1,...,r_N) = 57.10471730538666
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
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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
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PASS: Energies and forces are the same to within a relative error of 1e-08
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MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz")
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Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -79.74743723108095
V(r_1+c,...,r_N+c) = -79.74743723108095
V(r_1,...,r_N) = -79.74743723108095
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
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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
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PASS: Energies and forces are the same to within a relative error of 1e-08
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MONOATOMIC STRUCTURE -- Species = Am (Configuration in file "config-Am.xyz")
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Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 928.8355911859687
V(r_1+c,...,r_N+c) = 928.8355911859687
V(r_1,...,r_N) = 928.8355911859702
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
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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
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PASS: Energies and forces are the same to within a relative error of 1e-08
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MONOATOMIC STRUCTURE -- Species = Ar (Configuration in file "config-Ar.xyz")
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Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.26180082888977446
V(r_1+c,...,r_N+c) = -0.26180082888977446
V(r_1,...,r_N) = -0.26180082888977446
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
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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
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PASS: Energies and forces are the same to within a relative error of 1e-08
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MONOATOMIC STRUCTURE -- Species = As (Configuration in file "config-As.xyz")
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Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -112.35868688316906
V(r_1+c,...,r_N+c) = -112.35868688316906
V(r_1,...,r_N) = -112.35868688316884
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
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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
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PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = At (Configuration in file "config-At.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 197.7455142954968
V(r_1+c,...,r_N+c) = 197.7455142954968
V(r_1,...,r_N) = 197.7455142954968
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.77674814e+02 1.45398734e+02 1.65546050e+02 | 1.77674814e+02 1.45398734e+02 1.65546050e+02
1 9.94751508e+01 -8.57558444e+01 -3.96126008e+02 | 9.94751508e+01 -8.57558444e+01 -3.96126008e+02
2 -8.83004367e+01 1.88340376e+02 1.60620035e+02 | -8.83004367e+01 1.88340376e+02 1.60620035e+02
3 -2.90288616e+02 1.78727694e+02 1.36573746e+02 | -2.90288616e+02 1.78727694e+02 1.36573746e+02
4 1.82152146e+01 -1.63335992e+01 1.05846195e+01 | 1.82152146e+01 -1.63335992e+01 1.05846195e+01
5 3.46403970e+01 -8.69233397e+01 -4.55786709e+00 | 3.46403970e+01 -8.69233397e+01 -4.55786709e+00
6 -1.33910607e+02 -1.39497046e+02 2.07095673e+02 | -1.33910607e+02 -1.39497046e+02 2.07095673e+02
7 -3.97396343e+01 -3.76257360e+01 2.70155521e+01 | -3.97396343e+01 -3.76257360e+01 2.70155521e+01
8 2.55947213e+00 1.96146756e+00 -9.25827893e-01 | 2.55947213e+00 1.96146756e+00 -9.25827893e-01
9 2.12605237e+01 7.93285601e+00 -9.17961424e+00 | 2.12605237e+01 7.93285601e+00 -9.17961424e+00
10 2.88707491e+01 7.75659146e+01 3.37354419e+00 | 2.88707491e+01 7.75659146e+01 3.37354419e+00
11 -7.27759968e+01 -5.78963561e+00 -8.94554883e+01 | -7.27759968e+01 -5.78963561e+00 -8.94554883e+01
12 8.40380135e+01 5.99705222e+01 6.94391933e+01 | 8.40380135e+01 5.99705222e+01 6.94391933e+01
13 -6.75109457e+01 -5.22382477e+01 -7.98683921e+01 | -6.75109457e+01 -5.22382477e+01 -7.98683921e+01
14 2.31546843e+02 -2.20368293e+02 -1.92403953e+02 | 2.31546843e+02 -2.20368293e+02 -1.92403953e+02
15 -5.75494061e+00 -1.53658232e+01 -7.73126188e+00 | -5.75494061e+00 -1.53658232e+01 -7.73126188e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Au (Configuration in file "config-Au.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -11.402434818971635
V(r_1+c,...,r_N+c) = -11.402434818971635
V(r_1,...,r_N) = -11.402434818971635
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -4.37471637e+00 -4.68018973e+00 -1.52049265e+00 | -4.37471637e+00 -4.68018973e+00 -1.52049265e+00
1 7.93362942e+01 1.55877553e+01 1.49481452e+02 | 7.93362942e+01 1.55877553e+01 1.49481452e+02
2 2.13880317e+01 2.31180448e+01 2.12019659e+01 | 2.13880317e+01 2.31180448e+01 2.12019659e+01
3 -6.46057692e+01 1.22007320e+01 -5.03956892e+01 | -6.46057692e+01 1.22007320e+01 -5.03956892e+01
4 2.00154765e+01 2.25233040e+01 3.09061429e+01 | 2.00154765e+01 2.25233040e+01 3.09061429e+01
5 -1.54304904e+02 -1.79448227e+02 1.20421702e+02 | -1.54304904e+02 -1.79448227e+02 1.20421702e+02
6 3.19160754e+01 -3.85033524e+01 4.87949875e+01 | 3.19160754e+01 -3.85033524e+01 4.87949875e+01
7 -1.01938289e+00 -1.75063468e+00 -7.11709928e+00 | -1.01938289e+00 -1.75063468e+00 -7.11709928e+00
8 2.75425011e+01 2.30109656e+01 -3.95339401e+00 | 2.75425011e+01 2.30109656e+01 -3.95339401e+00
9 2.01066791e+01 -5.77275827e+00 -3.13343479e+01 | 2.01066791e+01 -5.77275827e+00 -3.13343479e+01
10 -5.58659314e+01 1.01232774e+02 -4.04864562e+01 | -5.58659314e+01 1.01232774e+02 -4.04864562e+01
11 -2.06496969e+01 -7.01125983e+00 -2.00619568e+01 | -2.06496969e+01 -7.01125983e+00 -2.00619568e+01
12 1.95193931e+02 1.09668657e+02 -1.41195189e+02 | 1.95193931e+02 1.09668657e+02 -1.41195189e+02
13 2.25047287e+01 -3.39028972e+01 -3.06663610e+01 | 2.25047287e+01 -3.39028972e+01 -3.06663610e+01
14 -1.07553944e+02 -2.96836902e+01 -3.59263995e+01 | -1.07553944e+02 -2.96836902e+01 -3.59263995e+01
15 -9.62937240e+00 -6.58922351e+00 -8.14886489e+00 | -9.62937240e+00 -6.58922351e+00 -8.14886489e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = B (Configuration in file "config-B.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -20.421354534105703
V(r_1+c,...,r_N+c) = -20.421354534105703
V(r_1,...,r_N) = -20.421354534105703
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.94184541e+00 -2.49903824e+00 -2.34451001e+00 | -2.94184541e+00 -2.49903824e+00 -2.34451001e+00
1 1.28832286e+00 2.55460163e+00 1.37110920e+00 | 1.28832286e+00 2.55460163e+00 1.37110920e+00
2 1.93474572e+00 -1.65023923e+00 -1.43814168e+00 | 1.93474572e+00 -1.65023923e+00 -1.43814168e+00
3 1.32720788e+00 -5.68869799e-01 -7.41003502e-01 | 1.32720788e+00 -5.68869799e-01 -7.41003502e-01
4 -9.99844087e-01 7.50032232e-01 -7.58445735e-01 | -9.99844087e-01 7.50032232e-01 -7.58445735e-01
5 -6.58593216e-01 2.37027235e+00 -1.45433630e+00 | -6.58593216e-01 2.37027235e+00 -1.45433630e+00
6 1.50567286e-01 -2.11202375e-02 -1.73321280e+00 | 1.50567286e-01 -2.11202375e-02 -1.73321280e+00
7 1.31973788e+00 1.03603345e+00 -2.63445041e-01 | 1.31973788e+00 1.03603345e+00 -2.63445041e-01
8 -2.56534828e+00 -2.36727704e+00 7.56876936e-02 | -2.56534828e+00 -2.36727704e+00 7.56876936e-02
9 5.60921837e-01 -1.95779434e+00 4.08627607e+00 | 5.60921837e-01 -1.95779434e+00 4.08627607e+00
10 5.01188511e-01 -2.07252807e+00 2.27332566e-01 | 5.01188511e-01 -2.07252807e+00 2.27332566e-01
11 1.69096389e+00 -4.15347441e-01 1.96504468e+00 | 1.69096389e+00 -4.15347441e-01 1.96504468e+00
12 -4.69301484e+00 9.70698829e-01 -2.50116163e+00 | -4.69301484e+00 9.70698829e-01 -2.50116163e+00
13 -1.20951525e+00 3.96365676e+00 4.72483717e+00 | -1.20951525e+00 3.96365676e+00 4.72483717e+00
14 1.96047532e+00 -2.12469325e+00 -2.68884955e+00 | 1.96047532e+00 -2.12469325e+00 -2.68884955e+00
15 2.33402988e+00 2.03161239e+00 1.47281886e+00 | 2.33402988e+00 2.03161239e+00 1.47281886e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ba (Configuration in file "config-Ba.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 71261.27017091723
V(r_1+c,...,r_N+c) = 71261.27017091723
V(r_1,...,r_N) = 71261.27017091723
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.16277214e+04 1.12509279e+04 1.21200008e+04 | 1.16277214e+04 1.12509279e+04 1.21200008e+04
1 -1.86959825e+04 -1.64981216e+04 -3.95783936e+03 | -1.86959825e+04 -1.64981216e+04 -3.95783936e+03
2 -3.80152063e+03 4.73338423e+03 5.41265649e+03 | -3.80152063e+03 4.73338423e+03 5.41265649e+03
3 -3.59619296e+04 3.83539201e+04 3.56500854e+04 | -3.59619296e+04 3.83539201e+04 3.56500854e+04
4 2.22720272e+04 2.63190142e+04 2.52990709e+04 | 2.22720272e+04 2.63190142e+04 2.52990709e+04
5 -1.29999506e+04 -3.68755882e+04 -2.09859412e+04 | -1.29999506e+04 -3.68755882e+04 -2.09859412e+04
6 -2.42472622e+03 4.91541831e+03 1.01687042e+04 | -2.42472622e+03 4.91541831e+03 1.01687042e+04
7 -2.69960174e+04 -3.59377955e+04 2.47498764e+04 | -2.69960174e+04 -3.59377955e+04 2.47498764e+04
8 1.52986886e+04 1.15429829e+04 -1.02292675e+04 | 1.52986886e+04 1.15429829e+04 -1.02292675e+04
9 6.50948433e+03 -7.46577366e+03 -1.44251111e+04 | 6.50948433e+03 -7.46577366e+03 -1.44251111e+04
10 -3.74003889e+02 2.07990281e+04 1.24732207e+04 | -3.74003889e+02 2.07990281e+04 1.24732207e+04
11 -1.10935418e+04 -4.31086679e+03 -1.13915327e+04 | -1.10935418e+04 -4.31086679e+03 -1.13915327e+04
12 4.23695696e+04 5.17669551e+04 3.87368863e+04 | 4.23695696e+04 5.17669551e+04 3.87368863e+04
13 -3.75264026e+04 -5.56508149e+04 -4.08281082e+04 | -3.75264026e+04 -5.56508149e+04 -4.08281082e+04
14 6.35039685e+04 -1.83220796e+03 -4.78033882e+04 | 6.35039685e+04 -1.83220796e+03 -4.78033882e+04
15 -1.17073846e+04 -1.11104623e+04 -1.49893129e+04 | -1.17073846e+04 -1.11104623e+04 -1.49893129e+04
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Be (Configuration in file "config-Be.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -7.438891974298185
V(r_1+c,...,r_N+c) = -7.438891974298185
V(r_1,...,r_N) = -7.438891974298185
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -4.93565137e-01 -6.42326741e-01 -5.07957275e-01 | -4.93565137e-01 -6.42326741e-01 -5.07957275e-01
1 1.55252269e-01 -1.93470385e-01 9.91967324e-02 | 1.55252269e-01 -1.93470385e-01 9.91967324e-02
2 4.14318164e-01 -7.35012607e-01 -5.64049575e-01 | 4.14318164e-01 -7.35012607e-01 -5.64049575e-01
3 8.16715321e-01 -1.91685450e-01 -2.94808841e-01 | 8.16715321e-01 -1.91685450e-01 -2.94808841e-01
4 -6.91227638e-01 5.28552749e-01 -8.33923441e-01 | -6.91227638e-01 5.28552749e-01 -8.33923441e-01
5 -2.82994400e-01 1.15924580e+00 -3.63310650e-01 | -2.82994400e-01 1.15924580e+00 -3.63310650e-01
6 3.59581605e-01 1.94308990e-01 -1.00721738e+00 | 3.59581605e-01 1.94308990e-01 -1.00721738e+00
7 5.83243224e-01 5.43213312e-01 -1.45800524e-01 | 5.83243224e-01 5.43213312e-01 -1.45800524e-01
8 -5.78985106e-01 -6.55498313e-01 4.35967907e-01 | -5.78985106e-01 -6.55498313e-01 4.35967907e-01
9 -6.36119148e-01 -1.70300816e-02 1.35983399e+00 | -6.36119148e-01 -1.70300816e-02 1.35983399e+00
10 1.56045825e-01 -1.30436089e+00 -2.03550276e-01 | 1.56045825e-01 -1.30436089e+00 -2.03550276e-01
11 7.30169834e-01 4.91022937e-02 7.11333919e-01 | 7.30169834e-01 4.91022937e-02 7.11333919e-01
12 -1.05499398e+00 2.98961923e-01 4.35591695e-01 | -1.05499398e+00 2.98961923e-01 4.35591695e-01
13 -1.05296679e-01 4.00232151e-01 4.33836644e-01 | -1.05296679e-01 4.00232151e-01 4.33836644e-01
14 4.72297665e-01 3.80006932e-01 1.98312188e-01 | 4.72297665e-01 3.80006932e-01 1.98312188e-01
15 1.55558183e-01 1.85760313e-01 2.46544888e-01 | 1.55558183e-01 1.85760313e-01 2.46544888e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Bh (Configuration in file "config-Bh.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 151.45714807654198
V(r_1+c,...,r_N+c) = 151.45714807654198
V(r_1,...,r_N) = 151.45714807654198
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.12573717e+01 1.88228035e+02 2.74272810e+01 | 5.12573717e+01 1.88228035e+02 2.74272810e+01
1 -2.81830321e+01 1.06062794e+02 -9.36527982e+01 | -2.81830321e+01 1.06062794e+02 -9.36527982e+01
2 2.78386458e+01 5.64396418e+01 4.60615996e+01 | 2.78386458e+01 5.64396418e+01 4.60615996e+01
3 -1.68245628e+02 -1.53586182e+01 -5.50164216e+01 | -1.68245628e+02 -1.53586182e+01 -5.50164216e+01
4 8.69291307e+01 -1.68403558e+02 6.70964445e+01 | 8.69291307e+01 -1.68403558e+02 6.70964445e+01
5 3.72088239e+02 -3.35065369e+02 -1.59577933e+02 | 3.72088239e+02 -3.35065369e+02 -1.59577933e+02
6 -1.93448873e+02 1.61989161e+02 5.01619834e+02 | -1.93448873e+02 1.61989161e+02 5.01619834e+02
7 -1.17645564e+02 -1.04143907e+02 -1.22313614e+02 | -1.17645564e+02 -1.04143907e+02 -1.22313614e+02
8 3.14346904e+02 5.37917715e+02 4.67784717e+02 | 3.14346904e+02 5.37917715e+02 4.67784717e+02
9 -3.39393558e+02 -5.22276779e+02 -4.73257664e+02 | -3.39393558e+02 -5.22276779e+02 -4.73257664e+02
10 9.05886648e+01 9.57530963e+01 -2.98402553e+01 | 9.05886648e+01 9.57530963e+01 -2.98402553e+01
11 -3.61265416e+01 -3.98758005e+01 -3.49174392e+01 | -3.61265416e+01 -3.98758005e+01 -3.49174392e+01
12 7.48704097e+00 -1.18663310e+01 2.31071374e+01 | 7.48704097e+00 -1.18663310e+01 2.31071374e+01
13 5.98485176e+01 -5.74776831e+01 -7.41597616e+01 | 5.98485176e+01 -5.74776831e+01 -7.41597616e+01
14 -1.13169986e+02 1.16395284e+02 -8.08181004e+01 | -1.13169986e+02 1.16395284e+02 -8.08181004e+01
15 -1.41713326e+01 -8.31768017e+00 -9.54302552e+00 | -1.41713326e+01 -8.31768017e+00 -9.54302552e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Bi (Configuration in file "config-Bi.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 424.802538052751
V(r_1+c,...,r_N+c) = 424.802538052751
V(r_1,...,r_N) = 424.802538052751
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 9.25800714e+01 7.69539098e+01 7.90283557e+01 | 9.25800714e+01 7.69539098e+01 7.90283557e+01
1 -3.15498171e+02 5.66837791e+01 1.72954202e+02 | -3.15498171e+02 5.66837791e+01 1.72954202e+02
2 9.48647529e+01 1.43678368e+02 1.06499796e+02 | 9.48647529e+01 1.43678368e+02 1.06499796e+02
3 -2.11072649e+02 -2.59175583e-01 -1.77951963e+02 | -2.11072649e+02 -2.59175583e-01 -1.77951963e+02
4 4.39485133e+01 -6.71758108e+00 6.14495511e+01 | 4.39485133e+01 -6.71758108e+00 6.14495511e+01
5 1.52560115e+02 -2.91166039e+02 2.11510655e+02 | 1.52560115e+02 -2.91166039e+02 2.11510655e+02
6 7.90928559e+02 6.92657445e+02 8.18456369e+02 | 7.90928559e+02 6.92657445e+02 8.18456369e+02
7 -7.39996429e+02 -8.29656012e+02 -6.79916393e+02 | -7.39996429e+02 -8.29656012e+02 -6.79916393e+02
8 9.11916268e+01 1.17715235e+02 -8.78953135e+01 | 9.11916268e+01 1.17715235e+02 -8.78953135e+01
9 -2.67334932e+01 1.25979123e+02 -1.90878521e+02 | -2.67334932e+01 1.25979123e+02 -1.90878521e+02
10 -7.88087142e+00 3.56579723e+01 9.65550637e+00 | -7.88087142e+00 3.56579723e+01 9.65550637e+00
11 -2.06539193e+01 3.06998568e+01 -1.13065217e+01 | -2.06539193e+01 3.06998568e+01 -1.13065217e+01
12 3.11244663e+02 -2.16791167e+02 -1.38055399e+02 | 3.11244663e+02 -2.16791167e+02 -1.38055399e+02
13 8.60690703e+01 -1.37630159e+02 -1.20967652e+02 | 8.60690703e+01 -1.37630159e+02 -1.20967652e+02
14 -2.27203815e+02 3.02223449e+02 5.72712319e+01 | -2.27203815e+02 3.02223449e+02 5.72712319e+01
15 -1.14348023e+02 -1.00029004e+02 -1.09853904e+02 | -1.14348023e+02 -1.00029004e+02 -1.09853904e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Bk (Configuration in file "config-Bk.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 2927.0325158063615
V(r_1+c,...,r_N+c) = 2927.0325158063615
V(r_1,...,r_N) = 2927.032515806379
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.03687491e+01 1.00897766e+01 1.56154059e+01 | 2.03687491e+01 1.00897766e+01 1.56154059e+01
1 4.84822509e+02 3.07282267e+02 4.88832576e+02 | 4.84822509e+02 3.07282267e+02 4.88832576e+02
2 2.72105423e+01 6.61403255e+01 8.06783544e+01 | 2.72105423e+01 6.61403255e+01 8.06783544e+01
3 -4.80583755e+02 -3.50691312e+02 3.56527905e+02 | -4.80583755e+02 -3.50691312e+02 3.56527905e+02
4 3.96821024e+02 2.22199436e+02 3.06164704e+02 | 3.96821024e+02 2.22199436e+02 3.06164704e+02
5 9.01236612e+02 -1.41027668e+03 8.48539899e+02 | 9.01236612e+02 -1.41027668e+03 8.48539899e+02
6 2.28230198e+03 2.64627159e+03 4.23390958e+03 | 2.28230198e+03 2.64627159e+03 4.23390958e+03
7 -2.87471330e+03 -2.67867840e+03 -3.78282042e+03 | -2.87471330e+03 -2.67867840e+03 -3.78282042e+03
8 2.80313564e+02 2.97904904e+02 2.41782913e+02 | 2.80313564e+02 2.97904904e+02 2.41782913e+02
9 -2.73519952e+02 -1.23403510e+02 -4.18255420e+02 | -2.73519952e+02 -1.23403510e+02 -4.18255420e+02
10 1.78312551e+02 6.20778841e+02 -4.77302455e+02 | 1.78312551e+02 6.20778841e+02 -4.77302455e+02
11 -6.17312848e+01 -5.45350522e+01 -7.35762704e+01 | -6.17312848e+01 -5.45350522e+01 -7.35762704e+01
12 4.49395345e+03 3.46186022e+03 4.10679008e+03 | 4.49395345e+03 3.46186022e+03 4.10679008e+03
13 -4.15135876e+03 -3.74366448e+03 -4.27613995e+03 | -4.15135876e+03 -3.74366448e+03 -4.27613995e+03
14 -1.21430319e+03 7.36754586e+02 -1.64069674e+03 | -1.21430319e+03 7.36754586e+02 -1.64069674e+03
15 -9.13074737e+00 -8.03251297e+00 -1.00501634e+01 | -9.13074737e+00 -8.03251297e+00 -1.00501634e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Br (Configuration in file "config-Br.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -50.9626443165301
V(r_1+c,...,r_N+c) = -50.9626443165301
V(r_1,...,r_N) = -50.96264431653024
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -3.06425974e+00 -1.69445517e+00 -1.94031595e+00 | -3.06425974e+00 -1.69445517e+00 -1.94031595e+00
1 2.35124999e+00 -6.93451136e+00 2.35918291e+00 | 2.35124999e+00 -6.93451136e+00 2.35918291e+00
2 1.52058636e+00 -4.03262906e+00 -4.60853226e+00 | 1.52058636e+00 -4.03262906e+00 -4.60853226e+00
3 5.82168603e+00 -1.52807357e+00 -2.49735962e+00 | 5.82168603e+00 -1.52807357e+00 -2.49735962e+00
4 -2.89989379e+00 7.73545086e-01 -2.95568760e+00 | -2.89989379e+00 7.73545086e-01 -2.95568760e+00
5 -2.07149805e+00 6.35130706e+00 -1.98282382e+00 | -2.07149805e+00 6.35130706e+00 -1.98282382e+00
6 5.76450514e+01 4.08206009e+01 4.18281755e+01 | 5.76450514e+01 4.08206009e+01 4.18281755e+01
7 -6.00959214e+01 -4.25226537e+01 -3.90827254e+01 | -6.00959214e+01 -4.25226537e+01 -3.90827254e+01
8 -4.29027932e+00 -3.92782588e+00 1.47970749e+00 | -4.29027932e+00 -3.92782588e+00 1.47970749e+00
9 -2.28431029e-01 -1.62464128e+00 5.97110832e+00 | -2.28431029e-01 -1.62464128e+00 5.97110832e+00
10 -3.88773026e+00 3.24783326e-02 -3.29002599e+00 | -3.88773026e+00 3.24783326e-02 -3.29002599e+00
11 4.04277700e+00 -1.27947159e+00 3.32702707e+00 | 4.04277700e+00 -1.27947159e+00 3.32702707e+00
12 2.23095340e+01 3.54192790e+01 2.70247904e+01 | 2.23095340e+01 3.54192790e+01 2.70247904e+01
13 -3.10775892e+01 -3.07420208e+01 -2.05720127e+01 | -3.10775892e+01 -3.07420208e+01 -2.05720127e+01
14 1.39972779e+01 1.16960957e+01 -4.12051898e+00 | 1.39972779e+01 1.16960957e+01 -4.12051898e+00
15 -7.25599178e-02 -8.07023530e-01 -9.39989366e-01 | -7.25599178e-02 -8.07023530e-01 -9.39989366e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -21.52758699038374
V(r_1+c,...,r_N+c) = -21.52758699038374
V(r_1,...,r_N) = -21.52758699038374
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.10102980e+00 -1.71099215e+00 -1.39743534e+00 | -1.10102980e+00 -1.71099215e+00 -1.39743534e+00
1 -1.21121778e+00 -3.81707075e-01 -1.44292282e+00 | -1.21121778e+00 -3.81707075e-01 -1.44292282e+00
2 -8.20025993e-01 -2.49554915e+00 -3.63162192e+00 | -8.20025993e-01 -2.49554915e+00 -3.63162192e+00
3 4.81019592e+00 1.15528790e+00 6.12063882e-01 | 4.81019592e+00 1.15528790e+00 6.12063882e-01
4 -1.68333952e+00 1.20438582e+00 -1.63887701e+00 | -1.68333952e+00 1.20438582e+00 -1.63887701e+00
5 -1.33980302e+00 3.18795164e+00 -5.35624542e-01 | -1.33980302e+00 3.18795164e+00 -5.35624542e-01
6 8.53545351e-01 -5.83491071e-02 -3.51168720e+00 | 8.53545351e-01 -5.83491071e-02 -3.51168720e+00
7 1.72587410e+00 1.45590653e+00 -2.77423954e-03 | 1.72587410e+00 1.45590653e+00 -2.77423954e-03
8 -2.10264907e+00 -2.27093745e+00 1.22648660e-01 | -2.10264907e+00 -2.27093745e+00 1.22648660e-01
9 2.54558859e-01 -1.25966232e+00 4.34620139e+00 | 2.54558859e-01 -1.25966232e+00 4.34620139e+00
10 6.21390520e-01 -3.98289418e+00 1.71780467e+00 | 6.21390520e-01 -3.98289418e+00 1.71780467e+00
11 1.46211045e+00 -2.90944508e-01 1.70884144e+00 | 1.46211045e+00 -2.90944508e-01 1.70884144e+00
12 -4.36934624e+00 9.66979063e-01 -8.99358497e-01 | -4.36934624e+00 9.66979063e-01 -8.99358497e-01
13 2.00555305e-01 2.51474701e+00 2.15453648e+00 | 2.00555305e-01 2.51474701e+00 2.15453648e+00
14 2.09091647e+00 1.36703517e+00 1.56062926e+00 | 2.09091647e+00 1.36703517e+00 1.56062926e+00
15 6.08264454e-01 5.98742799e-01 8.37575790e-01 | 6.08264454e-01 5.98742799e-01 8.37575790e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ca (Configuration in file "config-Ca.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 129.45671116806764
V(r_1+c,...,r_N+c) = 129.45671116806764
V(r_1,...,r_N) = 129.45671116806764
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.78508005e+01 1.09539922e+01 1.27284218e+01 | 1.78508005e+01 1.09539922e+01 1.27284218e+01
1 2.79514800e+01 7.84549070e+01 5.78581064e+01 | 2.79514800e+01 7.84549070e+01 5.78581064e+01
2 -1.36647264e+01 2.26757483e+01 2.24558721e+01 | -1.36647264e+01 2.26757483e+01 2.24558721e+01
3 -9.93180018e+01 7.54836552e+01 -3.57280856e+01 | -9.93180018e+01 7.54836552e+01 -3.57280856e+01
4 1.56664356e+01 2.04374694e+00 2.42002615e+01 | 1.56664356e+01 2.04374694e+00 2.42002615e+01
5 1.26934810e+01 -6.16904119e+01 2.60340121e+01 | 1.26934810e+01 -6.16904119e+01 2.60340121e+01
6 4.06519771e+01 -5.21871323e+01 9.47703076e+01 | 4.06519771e+01 -5.21871323e+01 9.47703076e+01
7 -3.43841778e+01 -2.09436447e+01 2.94650024e+00 | -3.43841778e+01 -2.09436447e+01 2.94650024e+00
8 2.00675629e+01 2.09258639e+01 4.81522795e+00 | 2.00675629e+01 2.09258639e+01 4.81522795e+00
9 -1.77573303e+00 3.96795789e+00 -5.76985780e+01 | -1.77573303e+00 3.96795789e+00 -5.76985780e+01
10 -9.30015367e+00 2.67655189e+01 3.04262634e+00 | -9.30015367e+00 2.67655189e+01 3.04262634e+00
11 -1.84731052e+01 1.94004284e+00 -1.94486334e+01 | -1.84731052e+01 1.94004284e+00 -1.94486334e+01
12 8.71117556e+01 -3.48803412e+01 -4.38705713e+01 | 8.71117556e+01 -3.48803412e+01 -4.38705713e+01
13 1.44710066e+01 -5.14768478e+00 -5.10900246e+00 | 1.44710066e+01 -5.14768478e+00 -5.10900246e+00
14 -4.48334340e+01 -6.55984167e+01 -8.34798739e+01 | -4.48334340e+01 -6.55984167e+01 -8.34798739e+01
15 -1.47151676e+01 -2.76380147e+00 -3.51659140e+00 | -1.47151676e+01 -2.76380147e+00 -3.51659140e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Cd (Configuration in file "config-Cd.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 3.186195280667121
V(r_1+c,...,r_N+c) = 3.186195280667121
V(r_1,...,r_N) = 3.186195280667121
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.05018130e+00 5.47457920e+00 5.51890726e+00 | 5.05018130e+00 5.47457920e+00 5.51890726e+00
1 -6.77580576e+00 -4.79052788e+00 -6.11255128e+00 | -6.77580576e+00 -4.79052788e+00 -6.11255128e+00
2 -4.95379969e-01 8.62873511e-01 8.12504484e-01 | -4.95379969e-01 8.62873511e-01 8.12504484e-01
3 -6.61647844e-01 -1.68939897e-01 -3.04466890e-01 | -6.61647844e-01 -1.68939897e-01 -3.04466890e-01
4 1.31543839e+00 -1.93127830e+00 2.12547486e+00 | 1.31543839e+00 -1.93127830e+00 2.12547486e+00
5 -2.32249572e+00 -3.09188540e+00 1.94137614e+00 | -2.32249572e+00 -3.09188540e+00 1.94137614e+00
6 1.14148808e+00 5.65590171e-01 1.12469619e+00 | 1.14148808e+00 5.65590171e-01 1.12469619e+00
7 -1.04276477e+00 -9.92683347e-01 -7.00541219e-01 | -1.04276477e+00 -9.92683347e-01 -7.00541219e-01
8 9.53845014e-01 1.47696329e+00 -1.20887016e+00 | 9.53845014e-01 1.47696329e+00 -1.20887016e+00
9 -3.78224524e-01 4.56528535e-01 -1.00943129e+00 | -3.78224524e-01 4.56528535e-01 -1.00943129e+00
10 3.45682206e-01 5.26007628e-01 2.47542245e-01 | 3.45682206e-01 5.26007628e-01 2.47542245e-01
11 -1.56131865e+00 1.48980495e+00 -2.26708818e+00 | -1.56131865e+00 1.48980495e+00 -2.26708818e+00
12 3.18698034e+00 1.96478126e+00 -1.58764390e+00 | 3.18698034e+00 1.96478126e+00 -1.58764390e+00
13 2.23023244e-01 -1.97741530e-01 -6.18285289e-01 | 2.23023244e-01 -1.97741530e-01 -6.18285289e-01
14 4.48840433e+00 3.22928112e+00 5.76605756e+00 | 4.48840433e+00 3.22928112e+00 5.76605756e+00
15 -3.46740568e+00 -4.87335330e+00 -3.72768055e+00 | -3.46740568e+00 -4.87335330e+00 -3.72768055e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ce (Configuration in file "config-Ce.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 26108.803405667084
V(r_1+c,...,r_N+c) = 26108.803405667084
V(r_1,...,r_N) = 26108.803405666968
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.90211891e+03 2.93259253e+03 3.40728802e+03 | 2.90211891e+03 2.93259253e+03 3.40728802e+03
1 -1.10298566e+04 -1.59745896e+04 8.58656193e+03 | -1.10298566e+04 -1.59745896e+04 8.58656193e+03
2 -1.71389855e+03 5.23987054e+03 6.63995222e+03 | -1.71389855e+03 5.23987054e+03 6.63995222e+03
3 -1.33111848e+04 1.01896196e+04 -8.51034681e+03 | -1.33111848e+04 1.01896196e+04 -8.51034681e+03
4 2.29412161e+03 -2.70091704e+03 3.14953297e+03 | 2.29412161e+03 -2.70091704e+03 3.14953297e+03
5 1.35011298e+04 -1.73259453e+04 1.10760300e+04 | 1.35011298e+04 -1.73259453e+04 1.10760300e+04
6 1.77628323e+04 -4.11550701e+03 1.80018956e+04 | 1.77628323e+04 -4.11550701e+03 1.80018956e+04
7 -1.02842311e+04 -9.18869357e+03 -6.08735350e+03 | -1.02842311e+04 -9.18869357e+03 -6.08735350e+03
8 1.31438211e+04 1.65079522e+04 -1.34073767e+04 | 1.31438211e+04 1.65079522e+04 -1.34073767e+04
9 1.97818183e+03 -6.25637320e+02 -5.02589362e+03 | 1.97818183e+03 -6.25637320e+02 -5.02589362e+03
10 -8.14452591e+02 4.66767789e+03 -1.77560923e+02 | -8.14452591e+02 4.66767789e+03 -1.77560923e+02
11 -2.30476003e+03 -6.33072247e+02 -1.49010190e+03 | -2.30476003e+03 -6.33072247e+02 -1.49010190e+03
12 3.04507706e+03 -9.38341985e+01 -2.38252142e+03 | 3.04507706e+03 -9.38341985e+01 -2.38252142e+03
13 2.58546416e+03 -2.13226580e+03 -3.27143850e+03 | 2.58546416e+03 -2.13226580e+03 -3.27143850e+03
14 -1.38365325e+04 1.47482967e+04 -7.82683651e+03 | -1.38365325e+04 1.47482967e+04 -7.82683651e+03
15 -3.91783062e+03 -1.49554741e+03 -2.68183081e+03 | -3.91783062e+03 -1.49554741e+03 -2.68183081e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Cf (Configuration in file "config-Cf.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 682.1544177637686
V(r_1+c,...,r_N+c) = 682.1544177637686
V(r_1,...,r_N) = 682.1544177637686
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 8.24125457e+01 8.93283104e+01 1.04529261e+02 | 8.24125457e+01 8.93283104e+01 1.04529261e+02
1 6.79973055e+01 1.80193921e+02 9.77056757e+01 | 6.79973055e+01 1.80193921e+02 9.77056757e+01
2 6.96284269e+02 8.49914296e+02 6.79028464e+02 | 6.96284269e+02 8.49914296e+02 6.79028464e+02
3 -8.14183456e+02 -7.96723699e+02 -5.77126495e+02 | -8.14183456e+02 -7.96723699e+02 -5.77126495e+02
4 2.63917670e+02 -4.26290088e+01 1.14112736e+02 | 2.63917670e+02 -4.26290088e+01 1.14112736e+02
5 4.37983785e+00 -1.70581728e+02 -3.86506466e+01 | 4.37983785e+00 -1.70581728e+02 -3.86506466e+01
6 -2.85673810e+02 -7.38064547e+01 2.47523843e+02 | -2.85673810e+02 -7.38064547e+01 2.47523843e+02
7 -6.26970278e+01 -4.69542613e+01 -1.94381763e+01 | -6.26970278e+01 -4.69542613e+01 -1.94381763e+01
8 1.24727561e+02 1.14561645e+02 -2.95281168e+01 | 1.24727561e+02 1.14561645e+02 -2.95281168e+01
9 2.26845451e+02 -1.27616882e+02 -3.83068218e+02 | 2.26845451e+02 -1.27616882e+02 -3.83068218e+02
10 -2.53521416e+02 3.62002065e+02 1.26569946e+02 | -2.53521416e+02 3.62002065e+02 1.26569946e+02
11 -1.42314235e+02 9.54022569e+01 -9.31974210e+01 | -1.42314235e+02 9.54022569e+01 -9.31974210e+01
12 1.93081062e+02 -6.02915650e+01 -1.51384305e+02 | 1.93081062e+02 -6.02915650e+01 -1.51384305e+02
13 5.85382095e+01 -3.69362972e+01 -4.22377186e+01 | 5.85382095e+01 -3.69362972e+01 -4.22377186e+01
14 -1.04168215e+02 -2.80434099e+02 -1.53870637e+01 | -1.04168215e+02 -2.80434099e+02 -1.53870637e+01
15 -5.56257530e+01 -5.54284993e+01 -1.94517647e+01 | -5.56257530e+01 -5.54284993e+01 -1.94517647e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Cl (Configuration in file "config-Cl.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -80.55695534793092
V(r_1+c,...,r_N+c) = -80.55695534793092
V(r_1,...,r_N) = -80.55695534793092
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -4.20115809e+00 -4.13594650e+00 -6.84609351e+00 | -4.20115809e+00 -4.13594650e+00 -6.84609351e+00
1 -1.36717593e+01 -1.14485045e+01 7.35963716e+00 | -1.36717593e+01 -1.14485045e+01 7.35963716e+00
2 1.54467546e+00 -4.05788813e+00 -4.34449560e+00 | 1.54467546e+00 -4.05788813e+00 -4.34449560e+00
3 1.10831583e+01 -2.84583016e+00 -4.05010410e+00 | 1.10831583e+01 -2.84583016e+00 -4.05010410e+00
4 -3.02161491e+00 1.48458245e+00 -3.32232629e+00 | -3.02161491e+00 1.48458245e+00 -3.32232629e+00
5 -4.35596896e+00 8.97667467e+00 -4.96340080e+00 | -4.35596896e+00 8.97667467e+00 -4.96340080e+00
6 4.40154385e-01 1.12930381e+00 -1.07166172e+01 | 4.40154385e-01 1.12930381e+00 -1.07166172e+01
7 6.74670580e+00 6.11962628e+00 -3.61376829e+00 | 6.74670580e+00 6.11962628e+00 -3.61376829e+00
8 5.14719464e+00 6.73742477e+00 -7.75655004e+00 | 5.14719464e+00 6.73742477e+00 -7.75655004e+00
9 -3.25243409e+00 -1.54283856e-01 9.33660102e+00 | -3.25243409e+00 -1.54283856e-01 9.33660102e+00
10 3.39198965e+00 -1.33350080e+01 1.98734431e+00 | 3.39198965e+00 -1.33350080e+01 1.98734431e+00
11 7.64585966e+00 -2.59010294e+00 8.59754985e+00 | 7.64585966e+00 -2.59010294e+00 8.59754985e+00
12 -7.66223790e+00 2.55047871e+00 2.99871109e+00 | -7.66223790e+00 2.55047871e+00 2.99871109e+00
13 -5.88404558e+00 6.13093522e+00 7.16868166e+00 | -5.88404558e+00 6.13093522e+00 7.16868166e+00
14 -9.71577137e-01 -1.00466753e-01 2.09599381e+00 | -9.71577137e-01 -1.00466753e-01 2.09599381e+00
15 7.02105811e+00 5.53900496e+00 6.06883692e+00 | 7.02105811e+00 5.53900496e+00 6.06883692e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Cm (Configuration in file "config-Cm.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 1570.3756337332131
V(r_1+c,...,r_N+c) = 1570.3756337332131
V(r_1,...,r_N) = 1570.375633733214
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.52425337e+02 1.87452905e+02 1.25305059e+02 | 1.52425337e+02 1.87452905e+02 1.25305059e+02
1 1.35326296e+03 -1.87131290e+02 -2.21926123e+02 | 1.35326296e+03 -1.87131290e+02 -2.21926123e+02
2 -3.16816091e+02 4.59027527e+02 3.97023023e+02 | -3.16816091e+02 4.59027527e+02 3.97023023e+02
3 -7.44530402e+02 2.74229516e+02 -2.46202617e+02 | -7.44530402e+02 2.74229516e+02 -2.46202617e+02
4 4.90811012e+02 2.54533825e+02 3.50408530e+02 | 4.90811012e+02 2.54533825e+02 3.50408530e+02
5 -1.04581143e+01 -8.62026754e+02 -2.63931623e+02 | -1.04581143e+01 -8.62026754e+02 -2.63931623e+02
6 -3.29579888e+02 -7.85335583e+02 1.31843078e+03 | -3.29579888e+02 -7.85335583e+02 1.31843078e+03
7 -1.65744014e+02 -1.85047087e+02 1.13923980e+01 | -1.65744014e+02 -1.85047087e+02 1.13923980e+01
8 2.15611425e+02 2.27942886e+02 7.02565745e+01 | 2.15611425e+02 2.27942886e+02 7.02565745e+01
9 -2.95243295e+02 2.55800499e+02 -8.55909437e+02 | -2.95243295e+02 2.55800499e+02 -8.55909437e+02
10 -6.35745826e+02 9.96660492e+02 -5.89483600e+02 | -6.35745826e+02 9.96660492e+02 -5.89483600e+02
11 -1.83625910e+02 1.03190376e+01 -1.36942299e+02 | -1.83625910e+02 1.03190376e+01 -1.36942299e+02
12 8.78137604e+02 -1.21255963e+02 5.86888766e+02 | 8.78137604e+02 -1.21255963e+02 5.86888766e+02
13 -6.00361534e+01 -4.90466000e+02 -5.47002671e+02 | -6.00361534e+01 -4.90466000e+02 -5.47002671e+02
14 -7.54560165e+01 1.99004878e+02 2.63689390e+02 | -7.54560165e+01 1.99004878e+02 2.63689390e+02
15 -2.73012625e+02 -2.33708889e+02 -2.61996152e+02 | -2.73012625e+02 -2.33708889e+02 -2.61996152e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Cn (Configuration in file "config-Cn.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -1.3355086204670592
V(r_1+c,...,r_N+c) = -1.3355086204670592
V(r_1,...,r_N) = -1.3355086204670608
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.85628176e-01 3.09076693e-01 3.86882698e-01 | 2.85628176e-01 3.09076693e-01 3.86882698e-01
1 -3.95842970e-01 -4.35590046e-01 -4.44468998e-01 | -3.95842970e-01 -4.35590046e-01 -4.44468998e-01
2 2.31896587e-02 -8.42468084e-02 -9.70735025e-02 | 2.31896587e-02 -8.42468084e-02 -9.70735025e-02
3 4.42765413e-02 2.95209658e-02 -2.35368461e-02 | 4.42765413e-02 2.95209658e-02 -2.35368461e-02
4 -8.46837685e-02 4.28076404e-02 -9.12710182e-02 | -8.46837685e-02 4.28076404e-02 -9.12710182e-02
5 -2.08766940e-02 1.27445482e-01 -5.59304286e-02 | -2.08766940e-02 1.27445482e-01 -5.59304286e-02
6 4.90494726e-02 -1.64057348e-03 -7.83710463e-02 | 4.90494726e-02 -1.64057348e-03 -7.83710463e-02
7 6.97495154e-02 8.98836758e-02 -2.15200204e-02 | 6.97495154e-02 8.98836758e-02 -2.15200204e-02
8 8.51308086e-02 1.15776081e-01 1.58844140e-01 | 8.51308086e-02 1.15776081e-01 1.58844140e-01
9 -1.71837520e-01 -2.07726497e-01 3.06066866e-03 | -1.71837520e-01 -2.07726497e-01 3.06066866e-03
10 6.40073471e-02 -1.26754589e-01 3.15873346e-02 | 6.40073471e-02 -1.26754589e-01 3.15873346e-02
11 7.27220959e-02 -5.55335102e-02 7.70118193e-02 | 7.27220959e-02 -5.55335102e-02 7.70118193e-02
12 -1.16860295e-01 4.94348152e-02 4.98917667e-02 | -1.16860295e-01 4.94348152e-02 4.98917667e-02
13 -4.44553374e-02 7.95351321e-02 7.50833287e-02 | -4.44553374e-02 7.95351321e-02 7.50833287e-02
14 1.50996593e-01 6.29441054e-02 4.80059174e-02 | 1.50996593e-01 6.29441054e-02 4.80059174e-02
15 -1.01936243e-02 5.06743342e-03 -1.81958133e-02 | -1.01936243e-02 5.06743342e-03 -1.81958133e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Co (Configuration in file "config-Co.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -37.75244841260415
V(r_1+c,...,r_N+c) = -37.75244841260415
V(r_1,...,r_N) = -37.75244841260415
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.87771321e+01 4.19291096e+01 2.75266038e+01 | 2.87771321e+01 4.19291096e+01 2.75266038e+01
1 -3.55288212e+01 -4.53033168e+01 -3.34404170e+01 | -3.55288212e+01 -4.53033168e+01 -3.34404170e+01
2 -7.57628319e-01 -1.78193447e+00 -1.74324593e+00 | -7.57628319e-01 -1.78193447e+00 -1.74324593e+00
3 -7.62697000e+00 9.69036239e+00 7.41755665e+00 | -7.62697000e+00 9.69036239e+00 7.41755665e+00
4 8.06586192e-02 -2.35601924e+00 9.63904573e-01 | 8.06586192e-02 -2.35601924e+00 9.63904573e-01
5 2.91824563e+01 -2.36031201e+01 -2.42954188e+01 | 2.91824563e+01 -2.36031201e+01 -2.42954188e+01
6 -2.20213704e+01 2.62847850e+01 2.62856434e+01 | -2.20213704e+01 2.62847850e+01 2.62856434e+01
7 2.18390384e-01 7.79288657e-01 -2.94569218e+00 | 2.18390384e-01 7.79288657e-01 -2.94569218e+00
8 8.25125002e+00 7.99487026e+00 9.35657985e+00 | 8.25125002e+00 7.99487026e+00 9.35657985e+00
9 -2.80535404e+00 -1.51215445e+01 -1.84344404e+01 | -2.80535404e+00 -1.51215445e+01 -1.84344404e+01
10 -9.83391639e+00 3.88517211e+00 1.03212212e+01 | -9.83391639e+00 3.88517211e+00 1.03212212e+01
11 2.94242665e+00 -1.08228468e+00 3.06729050e+00 | 2.94242665e+00 -1.08228468e+00 3.06729050e+00
12 6.73665959e+00 6.92591712e+00 1.35166427e+01 | 6.73665959e+00 6.92591712e+00 1.35166427e+01
13 -9.10277688e+00 -6.61780417e+00 -5.60958900e+00 | -9.10277688e+00 -6.61780417e+00 -5.60958900e+00
14 9.29342216e+00 -3.54816255e+00 -1.43914952e+01 | 9.29342216e+00 -3.54816255e+00 -1.43914952e+01
15 2.19444146e+00 1.92468127e+00 2.40485584e+00 | 2.19444146e+00 1.92468127e+00 2.40485584e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Cr (Configuration in file "config-Cr.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 342.03015117885843
V(r_1+c,...,r_N+c) = 342.03015117885843
V(r_1,...,r_N) = 342.03015117885843
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.18695895e+00 9.35051469e-01 9.41219580e-01 | 2.18695895e+00 9.35051469e-01 9.41219580e-01
1 4.64261530e+02 1.05017564e+03 -9.56942973e+02 | 4.64261530e+02 1.05017564e+03 -9.56942973e+02
2 -8.98430672e-01 -2.38094035e+00 1.06429107e+00 | -8.98430672e-01 -2.38094035e+00 1.06429107e+00
3 -1.72570817e+01 -8.30168237e+00 2.89072034e+01 | -1.72570817e+01 -8.30168237e+00 2.89072034e+01
4 3.41499168e+02 -1.81088446e+02 3.19484039e+02 | 3.41499168e+02 -1.81088446e+02 3.19484039e+02
5 9.32434579e+01 -4.70975358e+02 4.24269472e+02 | 9.32434579e+01 -4.70975358e+02 4.24269472e+02
6 -8.21199417e+02 -7.72090366e+02 8.19756412e+02 | -8.21199417e+02 -7.72090366e+02 8.19756412e+02
7 -1.41509592e+01 -8.90253558e+00 2.44696197e+01 | -1.41509592e+01 -8.90253558e+00 2.44696197e+01
8 5.09301696e-02 1.08550430e-01 4.95629365e+00 | 5.09301696e-02 1.08550430e-01 4.95629365e+00
9 -3.81192588e+00 -4.64003748e+00 -6.41256860e-01 | -3.81192588e+00 -4.64003748e+00 -6.41256860e-01
10 1.68338399e+01 1.85422362e+01 -3.72761244e+00 | 1.68338399e+01 1.85422362e+01 -3.72761244e+00
11 -7.63228657e+00 -3.42058571e+00 -3.68368338e+01 | -7.63228657e+00 -3.42058571e+00 -3.68368338e+01
12 2.51689380e+02 1.64181234e+02 -2.07411394e+02 | 2.51689380e+02 1.64181234e+02 -2.07411394e+02
13 -1.04161375e+01 -4.30412726e+01 -5.84957369e+01 | -1.04161375e+01 -4.30412726e+01 -5.84957369e+01
14 -2.88572561e+02 2.65634445e+02 -3.40751895e+02 | -2.88572561e+02 2.65634445e+02 -3.40751895e+02
15 -5.82646520e+00 -4.73593868e+00 -1.90408480e+01 | -5.82646520e+00 -4.73593868e+00 -1.90408480e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Cs (Configuration in file "config-Cs.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 42346.34381969075
V(r_1+c,...,r_N+c) = 42346.34381969075
V(r_1,...,r_N) = 42346.34381969075
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 7.37003222e+03 8.88525545e+03 7.39639559e+03 | 7.37003222e+03 8.88525545e+03 7.39639559e+03
1 -2.06772158e+04 1.13154660e+04 -2.61752622e+04 | -2.06772158e+04 1.13154660e+04 -2.61752622e+04
2 -1.72431681e+03 6.29853967e+03 8.05505884e+03 | -1.72431681e+03 6.29853967e+03 8.05505884e+03
3 -5.83792339e+03 -4.24496516e+02 -3.30846860e+03 | -5.83792339e+03 -4.24496516e+02 -3.30846860e+03
4 2.78718200e+04 -1.58968602e+04 2.95873760e+04 | 2.78718200e+04 -1.58968602e+04 2.95873760e+04
5 4.04783972e+03 -1.70635558e+04 -1.22031450e+04 | 4.04783972e+03 -1.70635558e+04 -1.22031450e+04
6 7.32698991e+03 2.05247336e+04 3.31364377e+04 | 7.32698991e+03 2.05247336e+04 3.31364377e+04
7 -2.30943402e+04 -2.15752188e+04 -1.70928627e+04 | -2.30943402e+04 -2.15752188e+04 -1.70928627e+04
8 4.88322651e+03 1.92196489e+03 -6.81122024e+02 | 4.88322651e+03 1.92196489e+03 -6.81122024e+02
9 6.85941126e+03 -3.16596412e+03 -8.87001848e+03 | 6.85941126e+03 -3.16596412e+03 -8.87001848e+03
10 -7.94240867e+03 9.84761519e+03 2.71320815e+03 | -7.94240867e+03 9.84761519e+03 2.71320815e+03
11 -6.97947108e+03 1.42657681e+03 -1.79053895e+03 | -6.97947108e+03 1.42657681e+03 -1.79053895e+03
12 5.05881345e+03 -1.59572084e+03 -2.92344679e+03 | 5.05881345e+03 -1.59572084e+03 -2.92344679e+03
13 4.40694770e+03 -4.79004930e+03 -5.25488348e+03 | 4.40694770e+03 -4.79004930e+03 -5.25488348e+03
14 1.01669250e+04 1.68613935e+04 8.78920825e+03 | 1.01669250e+04 1.68613935e+04 8.78920825e+03
15 -1.17363298e+04 -1.25696795e+04 -1.13779364e+04 | -1.17363298e+04 -1.25696795e+04 -1.13779364e+04
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -46.13812789798944
V(r_1+c,...,r_N+c) = -46.13812789798944
V(r_1,...,r_N) = -46.138127897989406
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.41304797e+00 3.48867291e+00 5.66327461e+00 | 2.41304797e+00 3.48867291e+00 5.66327461e+00
1 -1.74262095e+01 1.01045014e-01 1.12521821e+02 | -1.74262095e+01 1.01045014e-01 1.12521821e+02
2 2.08456787e+00 -3.89318391e+00 -3.55892070e+00 | 2.08456787e+00 -3.89318391e+00 -3.55892070e+00
3 -2.51336828e+00 -7.69759837e+00 3.83683504e+00 | -2.51336828e+00 -7.69759837e+00 3.83683504e+00
4 1.00247350e+00 6.59369031e+00 2.01775366e-01 | 1.00247350e+00 6.59369031e+00 2.01775366e-01
5 -8.38589422e+00 -8.34307192e+00 -3.61289354e+00 | -8.38589422e+00 -8.34307192e+00 -3.61289354e+00
6 -9.19691329e-01 5.09078911e+00 -4.00405071e+00 | -9.19691329e-01 5.09078911e+00 -4.00405071e+00
7 -3.05054672e+00 7.38536435e+00 7.43385027e+01 | -3.05054672e+00 7.38536435e+00 7.43385027e+01
8 3.05975301e+01 2.47981709e+01 -2.19461611e+01 | 3.05975301e+01 2.47981709e+01 -2.19461611e+01
9 1.84674577e+01 1.89607187e+01 -2.54411332e+01 | 1.84674577e+01 1.89607187e+01 -2.54411332e+01
10 -5.95931980e+01 5.20118065e+01 -4.31037194e+01 | -5.95931980e+01 5.20118065e+01 -4.31037194e+01
11 4.45970612e+00 -2.16300925e+00 5.08444146e+00 | 4.45970612e+00 -2.16300925e+00 5.08444146e+00
12 6.15728336e+01 -6.69190360e+01 -5.04190549e+01 | 6.15728336e+01 -6.69190360e+01 -5.04190549e+01
13 -2.87934035e+00 4.78014663e+00 4.93334336e+00 | -2.87934035e+00 4.78014663e+00 4.93334336e+00
14 -3.73568543e+01 -3.52833645e+01 1.81242004e+01 | -3.73568543e+01 -3.52833645e+01 1.81242004e+01
15 1.15274858e+01 1.08885939e+00 -7.26182609e+01 | 1.15274858e+01 1.08885939e+00 -7.26182609e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Db (Configuration in file "config-Db.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 571.8457879883771
V(r_1+c,...,r_N+c) = 571.8457879883771
V(r_1,...,r_N) = 571.8457879883771
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.80699632e+01 1.78651283e+01 8.36706760e+00 | 2.80699632e+01 1.78651283e+01 8.36706760e+00
1 -4.65013709e+02 3.42076584e+02 -3.01254148e+02 | -4.65013709e+02 3.42076584e+02 -3.01254148e+02
2 -2.30855399e+01 -1.30384054e+00 -6.07441584e-01 | -2.30855399e+01 -1.30384054e+00 -6.07441584e-01
3 -2.09565059e+02 -7.97256560e+01 2.40560873e+02 | -2.09565059e+02 -7.97256560e+01 2.40560873e+02
4 4.73636985e+02 -2.69924965e+02 3.69485498e+02 | 4.73636985e+02 -2.69924965e+02 3.69485498e+02
5 1.92020751e+02 -2.45668624e+02 -1.89600711e+02 | 1.92020751e+02 -2.45668624e+02 -1.89600711e+02
6 -1.24393622e+02 2.47414744e+02 3.26246906e+02 | -1.24393622e+02 2.47414744e+02 3.26246906e+02
7 -1.32877795e+02 -1.16152016e+02 -7.67490650e+01 | -1.32877795e+02 -1.16152016e+02 -7.67490650e+01
8 8.62938411e+02 1.03377741e+03 9.75305194e+02 | 8.62938411e+02 1.03377741e+03 9.75305194e+02
9 -8.88396277e+02 -3.48954662e+02 -1.47916299e+03 | -8.88396277e+02 -3.48954662e+02 -1.47916299e+03
10 1.99647358e+02 2.71303910e+02 -2.68814338e+01 | 1.99647358e+02 2.71303910e+02 -2.68814338e+01
11 -9.27474554e+01 -6.36572914e+01 -1.56706300e+02 | -9.27474554e+01 -6.36572914e+01 -1.56706300e+02
12 5.08677201e+02 -2.85470223e+02 3.50499350e+02 | 5.08677201e+02 -2.85470223e+02 3.50499350e+02
13 -9.76492828e+01 -2.21446722e+02 -1.33446748e+02 | -9.76492828e+01 -2.21446722e+02 -1.33446748e+02
14 -2.09085954e+02 -2.48826884e+02 1.47805675e+02 | -2.09085954e+02 -2.48826884e+02 1.47805675e+02
15 -2.21759750e+01 -3.13068956e+01 -5.38617273e+01 | -2.21759750e+01 -3.13068956e+01 -5.38617273e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ds (Configuration in file "config-Ds.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -101.07781078933711
V(r_1+c,...,r_N+c) = -101.07781078933711
V(r_1,...,r_N) = -101.07781078933711
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -5.20231218e+00 -4.64977521e+00 -5.53328955e+00 | -5.20231218e+00 -4.64977521e+00 -5.53328955e+00
1 -3.72248596e+01 7.73333991e+01 7.97441877e+01 | -3.72248596e+01 7.73333991e+01 7.97441877e+01
2 1.63599289e+00 -5.78333293e+00 -5.71408919e+00 | 1.63599289e+00 -5.78333293e+00 -5.71408919e+00
3 -1.04630587e+01 1.07397732e+01 1.04929802e+01 | -1.04630587e+01 1.07397732e+01 1.04929802e+01
4 -5.40377018e+00 4.08290430e+00 -7.59654597e+00 | -5.40377018e+00 4.08290430e+00 -7.59654597e+00
5 4.21673246e+00 -2.78221302e+00 4.67820682e+00 | 4.21673246e+00 -2.78221302e+00 4.67820682e+00
6 3.82669778e+00 1.55582783e+00 -9.56034153e+00 | 3.82669778e+00 1.55582783e+00 -9.56034153e+00
7 6.44706885e+00 7.12617786e+00 -4.05571815e+00 | 6.44706885e+00 7.12617786e+00 -4.05571815e+00
8 -2.86003793e-01 -3.32081013e-01 -1.64101804e+00 | -2.86003793e-01 -3.32081013e-01 -1.64101804e+00
9 -2.46552028e+00 1.08505226e+00 9.07558336e+00 | -2.46552028e+00 1.08505226e+00 9.07558336e+00
10 3.48100359e+00 -9.69902927e+00 4.50359203e+00 | 3.48100359e+00 -9.69902927e+00 4.50359203e+00
11 3.52677350e+00 -2.52095938e+00 3.99981095e+00 | 3.52677350e+00 -2.52095938e+00 3.99981095e+00
12 5.83361714e+01 -5.45546491e+01 -4.60087143e+01 | 5.83361714e+01 -5.45546491e+01 -4.60087143e+01
13 -2.97364679e+00 3.58883409e+00 7.77581531e+00 | -2.97364679e+00 3.58883409e+00 7.77581531e+00
14 -2.36589050e+01 -3.05456903e+01 -4.48728497e+01 | -2.36589050e+01 -3.05456903e+01 -4.48728497e+01
15 6.20763600e+00 5.35576160e+00 4.71239000e+00 | 6.20763600e+00 5.35576160e+00 4.71239000e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Dy (Configuration in file "config-Dy.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 9011.842610107287
V(r_1+c,...,r_N+c) = 9011.842610107287
V(r_1,...,r_N) = 9011.842610107287
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.14688519e+03 1.17564925e+03 1.02981534e+03 | 1.14688519e+03 1.17564925e+03 1.02981534e+03
1 -9.09112280e+02 -2.74492661e+02 -1.49106032e+03 | -9.09112280e+02 -2.74492661e+02 -1.49106032e+03
2 1.06012063e+04 1.08169813e+04 6.79570839e+03 | 1.06012063e+04 1.08169813e+04 6.79570839e+03
3 -1.14711249e+04 -9.84477465e+03 -7.00832303e+03 | -1.14711249e+04 -9.84477465e+03 -7.00832303e+03
4 6.03485323e+03 4.23274817e+03 5.60206600e+03 | 6.03485323e+03 4.23274817e+03 5.60206600e+03
5 -3.45103444e+03 -7.08678445e+03 -1.74857569e+03 | -3.45103444e+03 -7.08678445e+03 -1.74857569e+03
6 1.71961121e+02 -8.69865218e+02 7.98553668e+02 | 1.71961121e+02 -8.69865218e+02 7.98553668e+02
7 -2.14819659e+02 -1.45148044e+02 4.47589626e+02 | -2.14819659e+02 -1.45148044e+02 4.47589626e+02
8 4.88783228e+02 5.70873742e+02 2.77678231e+02 | 4.88783228e+02 5.70873742e+02 2.77678231e+02
9 -7.84060632e+02 6.35743685e+02 -1.81082442e+03 | -7.84060632e+02 6.35743685e+02 -1.81082442e+03
10 1.02671867e+03 1.63649133e+03 9.84981380e+02 | 1.02671867e+03 1.63649133e+03 9.84981380e+02
11 -1.59828345e+03 -1.04216875e+03 -9.26743788e+02 | -1.59828345e+03 -1.04216875e+03 -9.26743788e+02
12 6.50934813e+03 5.06557683e+03 4.86776965e+03 | 6.50934813e+03 5.06557683e+03 4.86776965e+03
13 -4.04336004e+03 -6.84128183e+03 -5.12650206e+03 | -4.04336004e+03 -6.84128183e+03 -5.12650206e+03
14 -3.32045038e+03 2.12033354e+03 -2.15479698e+03 | -3.32045038e+03 2.12033354e+03 -2.15479698e+03
15 -1.87510044e+02 -1.49882209e+02 -5.37336003e+02 | -1.87510044e+02 -1.49882209e+02 -5.37336003e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Er (Configuration in file "config-Er.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 3809.2171267871645
V(r_1+c,...,r_N+c) = 3809.2171267871645
V(r_1,...,r_N) = 3809.2171267871645
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.71557401e+02 2.16490725e+02 2.40367717e+02 | 1.71557401e+02 2.16490725e+02 2.40367717e+02
1 -6.15729458e+02 9.61904341e+02 -9.57032741e+02 | -6.15729458e+02 9.61904341e+02 -9.57032741e+02
2 1.39859010e+03 2.30535089e+03 2.35308979e+03 | 1.39859010e+03 2.30535089e+03 2.35308979e+03
3 -2.86077316e+03 -3.32845417e+03 -8.05215450e+02 | -2.86077316e+03 -3.32845417e+03 -8.05215450e+02
4 1.39107502e+03 -8.01554794e+02 1.24796429e+03 | 1.39107502e+03 -8.01554794e+02 1.24796429e+03
5 8.37644981e+02 -1.44144882e+03 -8.10243896e+02 | 8.37644981e+02 -1.44144882e+03 -8.10243896e+02
6 -8.62591109e+02 9.08447175e+02 1.37391175e+03 | -8.62591109e+02 9.08447175e+02 1.37391175e+03
7 -4.90376945e+02 -2.86876233e+02 -8.21042130e+01 | -4.90376945e+02 -2.86876233e+02 -8.21042130e+01
8 2.96196086e+02 3.53161364e+02 -2.94257933e+01 | 2.96196086e+02 3.53161364e+02 -2.94257933e+01
9 1.89891239e+02 3.75490993e+02 -7.86283290e+02 | 1.89891239e+02 3.75490993e+02 -7.86283290e+02
10 8.40588316e+02 1.75179137e+03 -1.40545886e+03 | 8.40588316e+02 1.75179137e+03 -1.40545886e+03
11 -3.59679948e+02 1.17898616e+02 -3.38619338e+02 | -3.59679948e+02 1.17898616e+02 -3.38619338e+02
12 1.51786877e+03 7.27959613e+02 7.53077419e+02 | 1.51786877e+03 7.27959613e+02 7.53077419e+02
13 1.10176674e+03 -3.43873058e+03 -2.50212075e+03 | 1.10176674e+03 -3.43873058e+03 -2.50212075e+03
14 -2.13442665e+03 1.89311581e+03 2.04585098e+03 | -2.13442665e+03 1.89311581e+03 2.04585098e+03
15 -4.21601384e+02 -3.14546305e+02 -2.97757617e+02 | -4.21601384e+02 -3.14546305e+02 -2.97757617e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Es (Configuration in file "config-Es.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 462.3363740065574
V(r_1+c,...,r_N+c) = 462.3363740065574
V(r_1,...,r_N) = 462.3363740065574
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.09014618e+01 6.88872753e+01 5.51776376e+01 | 5.09014618e+01 6.88872753e+01 5.51776376e+01
1 -2.46267838e+01 7.38940031e+01 7.47692708e+01 | -2.46267838e+01 7.38940031e+01 7.47692708e+01
2 7.02099758e+01 1.13094522e+02 1.15829483e+02 | 7.02099758e+01 1.13094522e+02 1.15829483e+02
3 -1.45804561e+02 -9.89773609e+01 -5.93578712e+01 | -1.45804561e+02 -9.89773609e+01 -5.93578712e+01
4 4.17377842e+02 1.20812567e+02 4.05009085e+02 | 4.17377842e+02 1.20812567e+02 4.05009085e+02
5 -1.34406847e+02 -4.55620965e+02 -3.27343867e+02 | -1.34406847e+02 -4.55620965e+02 -3.27343867e+02
6 -1.16055096e+02 1.37554215e+02 2.34105138e+02 | -1.16055096e+02 1.37554215e+02 2.34105138e+02
7 -7.12161038e+01 -5.62095857e+01 -5.44631284e+01 | -7.12161038e+01 -5.62095857e+01 -5.44631284e+01
8 5.19366405e+01 3.12484986e+01 -1.01899257e+01 | 5.19366405e+01 3.12484986e+01 -1.01899257e+01
9 1.80460173e+02 1.07449475e+02 -3.24114546e+02 | 1.80460173e+02 1.07449475e+02 -3.24114546e+02
10 -1.14356439e+02 2.85797547e+02 -1.14897550e+02 | -1.14356439e+02 2.85797547e+02 -1.14897550e+02
11 -1.48290844e+02 6.50662493e+01 -9.66512523e+01 | -1.48290844e+02 6.50662493e+01 -9.66512523e+01
12 9.88396126e+01 -1.84143384e+01 -8.37669355e+01 | 9.88396126e+01 -1.84143384e+01 -8.37669355e+01
13 6.18136636e+01 -1.18189070e+02 -7.18177384e+01 | 6.18136636e+01 -1.18189070e+02 -7.18177384e+01
14 -1.65214894e+02 -2.47897265e+02 2.63624418e+02 | -1.65214894e+02 -2.47897265e+02 2.63624418e+02
15 -1.15678011e+01 -8.49576728e+00 -5.91221856e+00 | -1.15678011e+01 -8.49576728e+00 -5.91221856e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Eu (Configuration in file "config-Eu.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 3127.883574466335
V(r_1+c,...,r_N+c) = 3127.883574466335
V(r_1,...,r_N) = 3127.883574466335
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 4.05618314e+02 5.75314796e+02 4.71977882e+02 | 4.05618314e+02 5.75314796e+02 4.71977882e+02
1 -2.49350162e+03 1.65435084e+03 -1.83725367e+02 | -2.49350162e+03 1.65435084e+03 -1.83725367e+02
2 8.10936647e+02 1.14996999e+03 1.39631403e+03 | 8.10936647e+02 1.14996999e+03 1.39631403e+03
3 -1.71345698e+03 -3.91411919e+02 -7.21177377e+02 | -1.71345698e+03 -3.91411919e+02 -7.21177377e+02
4 1.32867411e+03 -1.20921807e+03 1.50279929e+03 | 1.32867411e+03 -1.20921807e+03 1.50279929e+03
5 9.77852190e+02 -1.46505722e+03 1.09909255e+03 | 9.77852190e+02 -1.46505722e+03 1.09909255e+03
6 -3.42655374e+01 -2.14072203e+02 3.41153574e+02 | -3.42655374e+01 -2.14072203e+02 3.41153574e+02
7 -1.83088600e+02 -1.92960637e+02 1.27562345e+02 | -1.83088600e+02 -1.92960637e+02 1.27562345e+02
8 1.10785528e+03 3.33025901e+02 -1.55489736e+02 | 1.10785528e+03 3.33025901e+02 -1.55489736e+02
9 3.23918823e+02 -6.71532079e+02 -1.07307194e+03 | 3.23918823e+02 -6.71532079e+02 -1.07307194e+03
10 -1.14902852e+03 1.05345380e+03 5.04741385e+02 | -1.14902852e+03 1.05345380e+03 5.04741385e+02
11 -8.85866494e+01 4.01131737e+01 -5.92506277e+01 | -8.85866494e+01 4.01131737e+01 -5.92506277e+01
12 1.67258150e+03 -6.37282346e+02 -1.20609037e+03 | 1.67258150e+03 -6.37282346e+02 -1.20609037e+03
13 -4.01489012e+01 -3.76292379e+02 -6.62946174e+02 | -4.01489012e+01 -3.76292379e+02 -6.62946174e+02
14 -5.65293204e+02 6.45717164e+02 -9.14225143e+02 | -5.65293204e+02 6.45717164e+02 -9.14225143e+02
15 -3.60066862e+02 -2.94118822e+02 -4.67664320e+02 | -3.60066862e+02 -2.94118822e+02 -4.67664320e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = F (Configuration in file "config-F.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.9559172640167928
V(r_1+c,...,r_N+c) = -0.9559172640167928
V(r_1,...,r_N) = -0.9559172640167928
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -5.50331082e-02 -4.83339463e-02 -4.20506402e-02 | -5.50331082e-02 -4.83339463e-02 -4.20506402e-02
1 5.81203490e-02 -1.42618274e-01 -2.52523380e-02 | 5.81203490e-02 -1.42618274e-01 -2.52523380e-02
2 -3.54999556e-02 -9.84882858e-02 -1.18218890e-01 | -3.54999556e-02 -9.84882858e-02 -1.18218890e-01
3 1.66432246e-01 5.17435980e-02 2.28146596e-02 | 1.66432246e-01 5.17435980e-02 2.28146596e-02
4 -1.36133917e-01 6.34641017e-02 -1.64303692e-01 | -1.36133917e-01 6.34641017e-02 -1.64303692e-01
5 -5.71780487e-02 1.77812598e-01 -2.33875132e-02 | -5.71780487e-02 1.77812598e-01 -2.33875132e-02
6 2.98296148e-02 -3.20582192e-02 -1.92294556e-01 | 2.98296148e-02 -3.20582192e-02 -1.92294556e-01
7 2.78028560e-01 2.54049417e-01 -1.20420570e-01 | 2.78028560e-01 2.54049417e-01 -1.20420570e-01
8 -6.07196875e-02 -4.83561407e-02 -2.39248319e-03 | -6.07196875e-02 -4.83561407e-02 -2.39248319e-03
9 -5.26185666e-02 1.75064908e-02 1.24328277e-01 | -5.26185666e-02 1.75064908e-02 1.24328277e-01
10 5.32780009e-02 -1.40734533e-01 2.83235738e-02 | 5.32780009e-02 -1.40734533e-01 2.83235738e-02
11 7.37928931e-02 -4.86370611e-02 5.28097732e-02 | 7.37928931e-02 -4.86370611e-02 5.28097732e-02
12 -2.07254109e-01 2.96490892e-02 1.07310137e-01 | -2.07254109e-01 2.96490892e-02 1.07310137e-01
13 -6.10193351e-03 8.43373110e-02 1.22184593e-01 | -6.10193351e-03 8.43373110e-02 1.22184593e-01
14 -9.50840257e-02 -1.83896458e-01 1.77106488e-01 | -9.50840257e-02 -1.83896458e-01 1.77106488e-01
15 4.61416885e-02 6.45603123e-02 5.34431805e-02 | 4.61416885e-02 6.45603123e-02 5.34431805e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -40.08528048693733
V(r_1+c,...,r_N+c) = -40.08528048693733
V(r_1,...,r_N) = -40.08528048693733
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.73889324e+00 -1.66913852e+00 -1.27210156e+00 | -1.73889324e+00 -1.66913852e+00 -1.27210156e+00
1 2.30606480e+01 2.26663885e+01 -2.48238597e+01 | 2.30606480e+01 2.26663885e+01 -2.48238597e+01
2 1.44035687e+00 -2.79135225e+00 -2.87669446e+00 | 1.44035687e+00 -2.79135225e+00 -2.87669446e+00
3 -4.42358975e+00 -8.12833370e+00 5.01396627e+00 | -4.42358975e+00 -8.12833370e+00 5.01396627e+00
4 1.08285663e+01 3.38141955e+00 7.50578520e+00 | 1.08285663e+01 3.38141955e+00 7.50578520e+00
5 -5.23978706e+00 -3.20846809e+00 -6.50582718e+00 | -5.23978706e+00 -3.20846809e+00 -6.50582718e+00
6 -2.54298828e+01 -2.54086802e+01 2.36704853e+01 | -2.54298828e+01 -2.54086802e+01 2.36704853e+01
7 1.23442798e+00 1.68294721e+00 -1.24697083e-01 | 1.23442798e+00 1.68294721e+00 -1.24697083e-01
8 -1.47469061e+00 -1.22687021e+00 1.36737947e+00 | -1.47469061e+00 -1.22687021e+00 1.36737947e+00
9 -3.66265970e-01 -2.49864433e+00 -8.28916260e-01 | -3.66265970e-01 -2.49864433e+00 -8.28916260e-01
10 1.44727562e+00 1.36261363e+01 -9.07167491e+00 | 1.44727562e+00 1.36261363e+01 -9.07167491e+00
11 1.71262737e+00 -2.38264262e+00 1.45483671e+00 | 1.71262737e+00 -2.38264262e+00 1.45483671e+00
12 1.66301496e+01 1.57048132e+01 1.65502641e+01 | 1.66301496e+01 1.57048132e+01 1.65502641e+01
13 -2.23841190e+00 -2.67496328e+01 -2.67036128e+01 | -2.23841190e+00 -2.67496328e+01 -2.67036128e+01
14 -1.46711184e+01 1.70097021e+01 1.69159435e+01 | -1.46711184e+01 1.70097021e+01 1.69159435e+01
15 -7.71411956e-01 -7.64412636e-03 -2.71276679e-01 | -7.71411956e-01 -7.64412636e-03 -2.71276679e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Fl (Configuration in file "config-Fl.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -1.7561522395662668
V(r_1+c,...,r_N+c) = -1.7561522395662668
V(r_1,...,r_N) = -1.7561522395662668
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.62626340e+00 1.72792910e+00 1.59996111e+00 | 2.62626340e+00 1.72792910e+00 1.59996111e+00
1 3.15128325e+01 -2.74714665e+01 -3.40219939e+01 | 3.15128325e+01 -2.74714665e+01 -3.40219939e+01
2 -2.65091230e+01 2.60299221e+01 3.66722715e+01 | -2.65091230e+01 2.60299221e+01 3.66722715e+01
3 -1.31423432e+01 -7.30535625e+00 3.09270584e+00 | -1.31423432e+01 -7.30535625e+00 3.09270584e+00
4 3.21248494e+00 4.81197664e+00 4.55201837e+00 | 3.21248494e+00 4.81197664e+00 4.55201837e+00
5 -1.26745586e+01 -1.34773289e+01 5.75206629e+00 | -1.26745586e+01 -1.34773289e+01 5.75206629e+00
6 3.52555941e+00 5.98103034e+00 6.31135246e+00 | 3.52555941e+00 5.98103034e+00 6.31135246e+00
7 -2.76543092e+01 -3.33526193e+01 2.21962754e+01 | -2.76543092e+01 -3.33526193e+01 2.21962754e+01
8 2.46474286e+01 1.91809013e+01 2.11853462e+01 | 2.46474286e+01 1.91809013e+01 2.11853462e+01
9 -2.22005586e+01 -2.46584211e+01 -2.18737447e+01 | -2.22005586e+01 -2.46584211e+01 -2.18737447e+01
10 1.96042453e+01 3.59334955e+01 1.82431289e+01 | 1.96042453e+01 3.59334955e+01 1.82431289e+01
11 -2.38045705e+01 -2.07986629e+01 -3.11038508e+01 | -2.38045705e+01 -2.07986629e+01 -3.11038508e+01
12 1.14991876e+01 9.55298994e+00 -8.54874449e+00 | 1.14991876e+01 9.55298994e+00 -8.54874449e+00
13 1.62230595e+01 -8.08112524e+00 -1.10673625e+01 | 1.62230595e+01 -8.08112524e+00 -1.10673625e+01
14 2.10756686e+01 3.53376650e+01 -9.60842372e+00 | 2.10756686e+01 3.53376650e+01 -9.60842372e+00
15 -7.94126665e+00 -3.41092971e+00 -3.38100607e+00 | -7.94126665e+00 -3.41092971e+00 -3.38100607e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Fm (Configuration in file "config-Fm.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 907.2774029329076
V(r_1+c,...,r_N+c) = 907.2774029329076
V(r_1,...,r_N) = 907.2774029329076
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.06891401e+01 3.26343711e+01 2.36240618e+01 | 3.06891401e+01 3.26343711e+01 2.36240618e+01
1 3.66361510e+02 -1.24740882e+02 -4.20406939e+02 | 3.66361510e+02 -1.24740882e+02 -4.20406939e+02
2 -2.81718713e+02 3.48432112e+02 3.74667046e+02 | -2.81718713e+02 3.48432112e+02 3.74667046e+02
3 -3.18101277e+02 3.22282186e+02 6.08772484e+01 | -3.18101277e+02 3.22282186e+02 6.08772484e+01
4 2.99297774e+01 -1.10990833e+01 5.56605410e+01 | 2.99297774e+01 -1.10990833e+01 5.56605410e+01
5 6.10953970e+00 -4.04124777e+02 3.35792583e+02 | 6.10953970e+00 -4.04124777e+02 3.35792583e+02
6 1.80271368e+01 -2.80326677e+02 2.17101103e+02 | 1.80271368e+01 -2.80326677e+02 2.17101103e+02
7 -3.29620518e+02 -3.58620914e+02 2.57452944e+02 | -3.29620518e+02 -3.58620914e+02 2.57452944e+02
8 4.60295568e+01 3.77480677e+01 2.84651349e+01 | 4.60295568e+01 3.77480677e+01 2.84651349e+01
9 1.07959278e+02 -7.57651787e+01 -1.47779997e+02 | 1.07959278e+02 -7.57651787e+01 -1.47779997e+02
10 1.08073616e+03 1.29975476e+03 1.18569210e+03 | 1.08073616e+03 1.29975476e+03 1.18569210e+03
11 -1.24149255e+03 -1.12731533e+03 -1.19045560e+03 | -1.24149255e+03 -1.12731533e+03 -1.19045560e+03
12 2.45568514e+02 2.07963226e+02 -1.98953905e+02 | 2.45568514e+02 2.07963226e+02 -1.98953905e+02
13 1.64137645e+02 -1.39258198e+02 -2.62787997e+02 | 1.64137645e+02 -1.39258198e+02 -2.62787997e+02
14 1.70786470e+02 3.31024196e+02 -2.35773497e+02 | 1.70786470e+02 3.31024196e+02 -2.35773497e+02
15 -9.54016770e+01 -5.85878851e+01 -8.31748240e+01 | -9.54016770e+01 -5.85878851e+01 -8.31748240e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Fr (Configuration in file "config-Fr.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 104949.4026047174
V(r_1+c,...,r_N+c) = 104949.4026047174
V(r_1,...,r_N) = 104949.40260471753
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.27992433e+03 3.72826267e+03 5.69052252e+03 | 3.27992433e+03 3.72826267e+03 5.69052252e+03
1 9.02323324e+04 9.24440231e+04 -8.88476220e+04 | 9.02323324e+04 9.24440231e+04 -8.88476220e+04
2 1.74497169e+04 4.88400408e+04 3.98700346e+04 | 1.74497169e+04 4.88400408e+04 3.98700346e+04
3 -5.63745729e+04 -2.27379395e+04 -3.14052084e+04 | -5.63745729e+04 -2.27379395e+04 -3.14052084e+04
4 1.83211289e+04 -6.86934009e+03 1.24926121e+04 | 1.83211289e+04 -6.86934009e+03 1.24926121e+04
5 -1.54017253e+03 -2.32900045e+04 1.11534770e+04 | -1.54017253e+03 -2.32900045e+04 1.11534770e+04
6 -6.53862816e+04 -9.72062889e+04 1.13308017e+05 | -6.53862816e+04 -9.72062889e+04 1.13308017e+05
7 -8.83646361e+03 -7.23396852e+03 5.78380081e+03 | -8.83646361e+03 -7.23396852e+03 5.78380081e+03
8 2.26682048e+03 1.31801227e+03 -4.31111010e+03 | 2.26682048e+03 1.31801227e+03 -4.31111010e+03
9 1.65410597e+04 1.80767548e+04 -2.41893176e+04 | 1.65410597e+04 1.80767548e+04 -2.41893176e+04
10 1.20206087e+03 2.41003163e+04 -2.58550217e+02 | 1.20206087e+03 2.41003163e+04 -2.58550217e+02
11 -1.74990497e+04 -2.39880424e+03 -1.15098162e+04 | -1.74990497e+04 -2.39880424e+03 -1.15098162e+04
12 4.18182643e+04 2.02239342e+04 1.45394580e+04 | 4.18182643e+04 2.02239342e+04 1.45394580e+04
13 -8.71078978e+03 -2.99743675e+04 -3.32618713e+04 | -8.71078978e+03 -2.99743675e+04 -3.32618713e+04
14 -2.40751273e+04 -1.05886094e+04 7.82441441e+02 | -2.40751273e+04 -1.05886094e+04 7.82441441e+02
15 -8.68885053e+03 -8.43202153e+03 -9.83686721e+03 | -8.68885053e+03 -8.43202153e+03 -9.83686721e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ga (Configuration in file "config-Ga.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -33.45324123402344
V(r_1+c,...,r_N+c) = -33.45324123402344
V(r_1,...,r_N) = -33.45324123402344
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.25850772e+00 -1.34578965e+00 -1.31843239e+00 | -1.25850772e+00 -1.34578965e+00 -1.31843239e+00
1 -1.36166912e+00 -1.09791808e+00 -4.21280766e-01 | -1.36166912e+00 -1.09791808e+00 -4.21280766e-01
2 1.48661475e+00 -1.47257746e+00 -1.29666959e+00 | 1.48661475e+00 -1.47257746e+00 -1.29666959e+00
3 1.55438475e+00 -2.06070599e+00 -3.83339740e-01 | 1.55438475e+00 -2.06070599e+00 -3.83339740e-01
4 -6.89240394e-01 2.60645345e+00 -9.16069949e-01 | -6.89240394e-01 2.60645345e+00 -9.16069949e-01
5 -2.67681184e+00 1.50699677e+00 -2.20056605e+00 | -2.67681184e+00 1.50699677e+00 -2.20056605e+00
6 1.18750720e+00 1.17673580e+00 -3.58147382e+00 | 1.18750720e+00 1.17673580e+00 -3.58147382e+00
7 -6.35363744e-01 -7.73137760e-01 1.31055109e+00 | -6.35363744e-01 -7.73137760e-01 1.31055109e+00
8 -1.07956046e+00 -1.38236650e+00 1.12587149e+00 | -1.07956046e+00 -1.38236650e+00 1.12587149e+00
9 -1.09728262e+00 -1.01944318e+00 2.65306103e+00 | -1.09728262e+00 -1.01944318e+00 2.65306103e+00
10 1.70608823e+00 -2.68066353e+00 1.71104498e-01 | 1.70608823e+00 -2.68066353e+00 1.71104498e-01
11 1.70407566e+00 -7.78025311e-01 2.07037127e+00 | 1.70407566e+00 -7.78025311e-01 2.07037127e+00
12 -3.30262959e+00 7.66062367e-01 1.11240308e+00 | -3.30262959e+00 7.66062367e-01 1.11240308e+00
13 -5.40110919e-01 1.56788058e+00 1.65414780e+00 | -5.40110919e-01 1.56788058e+00 1.65414780e+00
14 3.73129267e+00 3.19709259e+00 -1.52368478e+00 | 3.73129267e+00 3.19709259e+00 -1.52368478e+00
15 1.27121315e+00 1.78940590e+00 1.54400681e+00 | 1.27121315e+00 1.78940590e+00 1.54400681e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Gd (Configuration in file "config-Gd.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 20468.30486109451
V(r_1+c,...,r_N+c) = 20468.30486109451
V(r_1,...,r_N) = 20468.30486109451
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.01352700e+03 3.40011533e+03 1.29797846e+03 | 1.01352700e+03 3.40011533e+03 1.29797846e+03
1 -4.96408732e+03 4.34117713e+03 -3.70555883e+03 | -4.96408732e+03 4.34117713e+03 -3.70555883e+03
2 1.55371950e+03 1.72288037e+03 2.40144590e+03 | 1.55371950e+03 1.72288037e+03 2.40144590e+03
3 -1.10708410e+04 -9.68276888e+03 8.42566771e+03 | -1.10708410e+04 -9.68276888e+03 8.42566771e+03
4 4.43247673e+03 -5.50622199e+03 5.04972436e+03 | 4.43247673e+03 -5.50622199e+03 5.04972436e+03
5 1.95176961e+04 -1.79880915e+04 -1.29360346e+04 | 1.95176961e+04 -1.79880915e+04 -1.29360346e+04
6 -1.65170881e+04 1.49210705e+04 1.92048899e+04 | -1.65170881e+04 1.49210705e+04 1.92048899e+04
7 -3.90174088e+03 -2.94530333e+03 9.33534451e+03 | -3.90174088e+03 -2.94530333e+03 9.33534451e+03
8 2.04122755e+03 2.21959816e+03 9.98043020e+02 | 2.04122755e+03 2.21959816e+03 9.98043020e+02
9 -1.00872024e+03 -1.06997025e+03 -2.63367860e+03 | -1.00872024e+03 -1.06997025e+03 -2.63367860e+03
10 1.10159988e+04 1.15498268e+04 -7.44088351e+03 | 1.10159988e+04 1.15498268e+04 -7.44088351e+03
11 -2.96742149e+03 -2.13622147e+03 -3.42106924e+03 | -2.96742149e+03 -2.13622147e+03 -3.42106924e+03
12 2.49838687e+03 -9.52918308e+02 -1.29156413e+03 | 2.49838687e+03 -9.52918308e+02 -1.29156413e+03
13 2.38109336e+03 -3.18668847e+03 -3.40893070e+03 | 2.38109336e+03 -3.18668847e+03 -3.40893070e+03
14 3.94859251e+03 1.05228885e+04 1.57157367e+03 | 3.94859251e+03 1.05228885e+04 1.57157367e+03
15 -7.97281948e+03 -5.20937268e+03 -1.34469480e+04 | -7.97281948e+03 -5.20937268e+03 -1.34469480e+04
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ge (Configuration in file "config-Ge.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -91.72306257503155
V(r_1+c,...,r_N+c) = -91.72306257503155
V(r_1,...,r_N) = -91.72306257503155
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.88232054e+00 3.45341090e+00 2.90864314e+00 | 3.88232054e+00 3.45341090e+00 2.90864314e+00
1 -9.04230458e+00 -7.88231411e+00 -8.70370857e+00 | -9.04230458e+00 -7.88231411e+00 -8.70370857e+00
2 4.94287339e+00 -2.48448939e+00 -1.81837630e+00 | 4.94287339e+00 -2.48448939e+00 -1.81837630e+00
3 -3.03792837e+01 2.37608830e+01 1.91824032e+01 | -3.03792837e+01 2.37608830e+01 1.91824032e+01
4 -5.16665269e+00 1.51925967e+00 -6.09341472e+00 | -5.16665269e+00 1.51925967e+00 -6.09341472e+00
5 -2.71574509e+00 7.21297766e+00 -1.49830785e+00 | -2.71574509e+00 7.21297766e+00 -1.49830785e+00
6 3.59246193e+00 3.75237420e+00 -6.99988863e+00 | 3.59246193e+00 3.75237420e+00 -6.99988863e+00
7 4.19879451e+00 5.33739789e+00 -2.33296290e+00 | 4.19879451e+00 5.33739789e+00 -2.33296290e+00
8 -2.81671952e+00 -2.28352716e+00 5.79924916e+00 | -2.81671952e+00 -2.28352716e+00 5.79924916e+00
9 -4.23513812e+00 -4.27500610e+00 5.51201535e+00 | -4.23513812e+00 -4.27500610e+00 5.51201535e+00
10 3.88098494e+00 -9.57340172e+00 2.19209761e+00 | 3.88098494e+00 -9.57340172e+00 2.19209761e+00
11 6.06999992e+00 -1.18842717e+00 6.03916508e+00 | 6.06999992e+00 -1.18842717e+00 6.03916508e+00
12 -7.26059767e+00 4.54921833e+00 1.92989714e+00 | -7.26059767e+00 4.54921833e+00 1.92989714e+00
13 -2.63661519e+00 4.96561643e+00 5.69556154e+00 | -2.63661519e+00 4.96561643e+00 5.69556154e+00
14 3.43091086e+01 -2.97717747e+01 -2.42988330e+01 | 3.43091086e+01 -2.97717747e+01 -2.42988330e+01
15 3.37651269e+00 2.90780220e+00 2.48645975e+00 | 3.37651269e+00 2.90780220e+00 2.48645975e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 2.10000000e+01 2.10000000e+01 2.10000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -5.845212202166508
V(r_1+c,...,r_N+c) = -5.845212202166508
V(r_1,...,r_N) = -5.845212202166508
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.79653159e-01 -6.17817421e-01 -1.87099095e-01 | -1.79653159e-01 -6.17817421e-01 -1.87099095e-01
1 -3.33311538e-01 -2.53030548e+00 1.56114978e+00 | -3.33311538e-01 -2.53030548e+00 1.56114978e+00
2 -5.62149524e-01 -1.31951967e+00 -1.39586306e+00 | -5.62149524e-01 -1.31951967e+00 -1.39586306e+00
3 2.30045798e+00 1.63191155e+00 -6.85559392e-01 | 2.30045798e+00 1.63191155e+00 -6.85559392e-01
4 -7.04563857e-01 6.39813883e-01 -1.25269320e+00 | -7.04563857e-01 6.39813883e-01 -1.25269320e+00
5 9.84218178e-01 3.64374075e+00 -3.07319467e-01 | 9.84218178e-01 3.64374075e+00 -3.07319467e-01
6 1.37657362e+00 1.37049278e+00 -2.93516599e+00 | 1.37657362e+00 1.37049278e+00 -2.93516599e+00
7 4.17639115e-01 4.67265734e-01 -6.58101889e-01 | 4.17639115e-01 4.67265734e-01 -6.58101889e-01
8 -1.28997444e+00 -1.80241264e+00 -1.86942565e+00 | -1.28997444e+00 -1.80241264e+00 -1.86942565e+00
9 8.60342533e-01 1.30125471e+00 2.37422351e+00 | 8.60342533e-01 1.30125471e+00 2.37422351e+00
10 -7.27572147e-01 -1.76200085e+00 1.70860694e+00 | -7.27572147e-01 -1.76200085e+00 1.70860694e+00
11 5.09409249e-01 -1.54930221e-01 6.66669571e-01 | 5.09409249e-01 -1.54930221e-01 6.66669571e-01
12 -3.70518330e+00 -1.41382332e+00 8.64454190e-01 | -3.70518330e+00 -1.41382332e+00 8.64454190e-01
13 -8.87364462e-01 6.49076866e-01 2.05508961e+00 | -8.87364462e-01 6.49076866e-01 2.05508961e+00
14 -6.32780738e-01 -2.06202508e+00 -2.13576060e+00 | -6.32780738e-01 -2.06202508e+00 -2.13576060e+00
15 2.57391249e+00 1.95927841e+00 2.19679474e+00 | 2.57391249e+00 1.95927841e+00 2.19679474e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 1.05000000e+01 1.05000000e+01 1.05000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 3.6637558136183
V(r_1+c,...,r_N+c) = 3.6637558136183
V(r_1,...,r_N) = 3.6637558136183053
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.37977717e+00 -3.94699988e-01 1.71978207e+00 | 2.37977717e+00 -3.94699988e-01 1.71978207e+00
1 -1.53190979e-02 2.94752346e-02 9.53198980e-03 | -1.53190979e-02 2.94752346e-02 9.53198980e-03
2 6.36660737e-01 1.11189785e+01 1.28986410e+00 | 6.36660737e-01 1.11189785e+01 1.28986410e+00
3 -5.79950470e+01 1.54493776e+01 5.31469617e+01 | -5.79950470e+01 1.54493776e+01 5.31469617e+01
4 9.34376538e-03 -2.68806257e-02 -2.19098879e-02 | 9.34376538e-03 -2.68806257e-02 -2.19098879e-02
5 8.41241919e-02 -1.78757665e-01 1.34457647e-01 | 8.41241919e-02 -1.78757665e-01 1.34457647e-01
6 2.59283991e-03 3.65565090e-03 -5.41804616e-03 | 2.59283991e-03 3.65565090e-03 -5.41804616e-03
7 2.82184238e-03 1.01326398e-02 -6.29765995e-03 | 2.82184238e-03 1.01326398e-02 -6.29765995e-03
8 -2.38630968e+00 3.87806840e-01 -1.72007401e+00 | -2.38630968e+00 3.87806840e-01 -1.72007401e+00
9 2.05945133e+00 -1.91442947e+00 -4.46000208e+00 | 2.05945133e+00 -1.91442947e+00 -4.46000208e+00
10 8.81431975e+00 3.23276241e+01 -1.00530061e+01 | 8.81431975e+00 3.23276241e+01 -1.00530061e+01
11 2.09404028e+00 -4.25343046e+00 -2.08508693e+00 | 2.09404028e+00 -4.25343046e+00 -2.08508693e+00
12 -4.39029465e-03 -1.42299534e-03 1.60661587e-03 | -4.39029465e-03 -1.42299534e-03 1.60661587e-03
13 -4.17210472e-03 3.27771288e-03 4.33281064e-03 | -4.17210472e-03 3.27771288e-03 4.33281064e-03
14 4.75271763e+01 -5.11492706e+01 -3.55682389e+01 | 4.75271763e+01 -5.11492706e+01 -3.55682389e+01
15 -3.20506996e+00 -1.41143655e+00 -2.38650327e+00 | -3.20506996e+00 -1.41143655e+00 -2.38650327e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Hf (Configuration in file "config-Hf.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 9255.403248835566
V(r_1+c,...,r_N+c) = 9255.403248835566
V(r_1,...,r_N) = 9255.403248835566
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.76755333e+02 1.36408565e+02 1.86491387e+02 | 1.76755333e+02 1.36408565e+02 1.86491387e+02
1 4.43590366e+03 1.17480244e+03 1.80949719e+03 | 4.43590366e+03 1.17480244e+03 1.80949719e+03
2 9.07507991e+03 1.14277860e+04 8.23835047e+03 | 9.07507991e+03 1.14277860e+04 8.23835047e+03
3 -1.12262295e+04 -9.45624335e+03 -6.27985957e+03 | -1.12262295e+04 -9.45624335e+03 -6.27985957e+03
4 1.78048633e+03 2.31605887e+02 6.78540793e+02 | 1.78048633e+03 2.31605887e+02 6.78540793e+02
5 -1.53183539e+03 -2.19239573e+03 9.66984901e+02 | -1.53183539e+03 -2.19239573e+03 9.66984901e+02
6 -1.79707160e+03 -6.01305001e+02 1.79079757e+03 | -1.79707160e+03 -6.01305001e+02 1.79079757e+03
7 -4.66508172e+02 -6.82016313e+02 5.00681936e+02 | -4.66508172e+02 -6.82016313e+02 5.00681936e+02
8 4.83445321e+02 2.56459001e+02 -7.33859296e+01 | 4.83445321e+02 2.56459001e+02 -7.33859296e+01
9 4.50255531e+03 -6.10005015e+03 -5.80626184e+03 | 4.50255531e+03 -6.10005015e+03 -5.80626184e+03
10 -3.44756360e+03 8.92549855e+03 4.18201926e+03 | -3.44756360e+03 8.92549855e+03 4.18201926e+03
11 -1.79453706e+03 -4.75721148e+02 -1.34840527e+03 | -1.79453706e+03 -4.75721148e+02 -1.34840527e+03
12 5.31308466e+03 4.62857014e+03 2.11628185e+03 | 5.31308466e+03 4.62857014e+03 2.11628185e+03
13 -3.51618589e+03 -3.86942688e+03 -3.98585688e+03 | -3.51618589e+03 -3.86942688e+03 -3.98585688e+03
14 -1.90720906e+03 -3.34287212e+03 -2.68973742e+03 | -1.90720906e+03 -3.34287212e+03 -2.68973742e+03
15 -8.01702383e+01 -6.10998852e+01 -2.86138445e+02 | -8.01702383e+01 -6.10998852e+01 -2.86138445e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Hg (Configuration in file "config-Hg.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -1.4461484007213226
V(r_1+c,...,r_N+c) = -1.4461484007213226
V(r_1,...,r_N) = -1.4461484007213226
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.10269911e-01 2.73155354e-01 1.26861746e-01 | 2.10269911e-01 2.73155354e-01 1.26861746e-01
1 -8.00965815e-01 1.94954278e-02 -6.88470535e-01 | -8.00965815e-01 1.94954278e-02 -6.88470535e-01
2 1.96629836e-01 2.36082860e-01 2.54389467e-01 | 1.96629836e-01 2.36082860e-01 2.54389467e-01
3 -7.65650054e-01 -8.59940365e-01 4.74078380e-01 | -7.65650054e-01 -8.59940365e-01 4.74078380e-01
4 3.38921672e-01 -3.17074320e-01 3.33222276e-01 | 3.38921672e-01 -3.17074320e-01 3.33222276e-01
5 4.50891642e-01 -2.84311479e-01 -2.37735256e-01 | 4.50891642e-01 -2.84311479e-01 -2.37735256e-01
6 -2.93261269e-01 3.30369497e-01 2.25420605e-01 | -2.93261269e-01 3.30369497e-01 2.25420605e-01
7 -4.39791126e-01 -5.48576104e-01 7.60216667e-01 | -4.39791126e-01 -5.48576104e-01 7.60216667e-01
8 -8.88377473e-02 -8.85976735e-02 7.59618474e-02 | -8.88377473e-02 -8.85976735e-02 7.59618474e-02
9 8.83430220e-02 -1.20983525e-01 3.22255115e-02 | 8.83430220e-02 -1.20983525e-01 3.22255115e-02
10 6.53785785e-01 6.69971763e-01 -4.37083492e-01 | 6.53785785e-01 6.69971763e-01 -4.37083492e-01
11 -3.85570939e-01 2.60534113e-01 -3.79915977e-01 | -3.85570939e-01 2.60534113e-01 -3.79915977e-01
12 -1.30378341e-02 -6.10444431e-02 -8.05981208e-02 | -1.30378341e-02 -6.10444431e-02 -8.05981208e-02
13 4.59723765e-01 -3.32975654e-01 -4.14180309e-01 | 4.59723765e-01 -3.32975654e-01 -4.14180309e-01
14 5.13981663e-01 9.23810913e-01 3.48339454e-01 | 5.13981663e-01 9.23810913e-01 3.48339454e-01
15 -1.25432509e-01 -9.99163634e-02 -3.92732263e-01 | -1.25432509e-01 -9.99163634e-02 -3.92732263e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ho (Configuration in file "config-Ho.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 3144.906237558341
V(r_1+c,...,r_N+c) = 3144.906237558341
V(r_1,...,r_N) = 3144.906237558341
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 7.54044792e+02 2.97762327e+02 7.23022286e+02 | 7.54044792e+02 2.97762327e+02 7.23022286e+02
1 -2.32360398e+03 -1.28240979e+03 1.31686431e+03 | -2.32360398e+03 -1.28240979e+03 1.31686431e+03
2 -5.06760806e+02 3.39768522e+02 3.16319846e+02 | -5.06760806e+02 3.39768522e+02 3.16319846e+02
3 -2.97057751e+02 -5.93342298e+01 2.53243516e+02 | -2.97057751e+02 -5.93342298e+01 2.53243516e+02
4 4.98238449e+02 -6.83583488e+01 3.37786110e+02 | 4.98238449e+02 -6.83583488e+01 3.37786110e+02
5 -1.07818346e+03 -2.07002346e+03 7.35638412e+02 | -1.07818346e+03 -2.07002346e+03 7.35638412e+02
6 -4.54554246e+02 1.06799609e+02 3.34218171e+02 | -4.54554246e+02 1.06799609e+02 3.34218171e+02
7 -6.22433560e+02 -6.38487517e+02 6.06239564e+02 | -6.22433560e+02 -6.38487517e+02 6.06239564e+02
8 1.93448888e+03 1.83754661e+03 -1.23537645e+03 | 1.93448888e+03 1.83754661e+03 -1.23537645e+03
9 1.34481046e+02 5.76087756e+01 -7.32135922e+02 | 1.34481046e+02 5.76087756e+01 -7.32135922e+02
10 9.24115656e+02 1.83310105e+03 9.62975187e+02 | 9.24115656e+02 1.83310105e+03 9.62975187e+02
11 -1.53826263e+03 -1.04367222e+03 -1.56401082e+03 | -1.53826263e+03 -1.04367222e+03 -1.56401082e+03
12 2.45284736e+03 4.93801286e+02 -1.04395631e+03 | 2.45284736e+03 4.93801286e+02 -1.04395631e+03
13 2.28296186e+01 -2.67428286e+02 -1.47634075e+02 | 2.28296186e+01 -2.67428286e+02 -1.47634075e+02
14 5.07523286e+02 7.54844486e+02 -4.43518607e+02 | 5.07523286e+02 7.54844486e+02 -4.43518607e+02
15 -4.07712674e+02 -2.91518816e+02 -4.19675226e+02 | -4.07712674e+02 -2.91518816e+02 -4.19675226e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Hs (Configuration in file "config-Hs.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -29.891161194567562
V(r_1+c,...,r_N+c) = -29.891161194567562
V(r_1,...,r_N) = -29.891161194567562
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 4.50213025e+01 2.50041028e+01 4.61576842e+01 | 4.50213025e+01 2.50041028e+01 4.61576842e+01
1 5.09299684e+01 -1.18362348e+02 -1.50494792e+02 | 5.09299684e+01 -1.18362348e+02 -1.50494792e+02
2 -8.17403416e+01 8.42355098e+01 9.70592465e+01 | -8.17403416e+01 8.42355098e+01 9.70592465e+01
3 -4.67168184e+01 -4.41351933e+01 2.29861549e+01 | -4.67168184e+01 -4.41351933e+01 2.29861549e+01
4 1.34194283e+02 1.81537438e+02 1.61386997e+02 | 1.34194283e+02 1.81537438e+02 1.61386997e+02
5 -1.39293073e+02 -1.77692548e+02 -1.68893176e+02 | -1.39293073e+02 -1.77692548e+02 -1.68893176e+02
6 2.99999042e+01 3.17959045e+01 3.08216611e+01 | 2.99999042e+01 3.17959045e+01 3.08216611e+01
7 -2.39299178e+01 -3.31756744e+01 -2.69525449e+01 | -2.39299178e+01 -3.31756744e+01 -2.69525449e+01
8 -7.58165542e+00 2.43122182e+00 4.71599248e+00 | -7.58165542e+00 2.43122182e+00 4.71599248e+00
9 5.17190196e+01 9.53471386e+01 -1.02408756e+02 | 5.17190196e+01 9.53471386e+01 -1.02408756e+02
10 3.85006929e+01 4.46892372e+01 -3.14033264e+01 | 3.85006929e+01 4.46892372e+01 -3.14033264e+01
11 -2.20668106e-01 -1.28786262e+01 -2.45657959e+00 | -2.20668106e-01 -1.28786262e+01 -2.45657959e+00
12 2.02137057e+01 -1.97473645e+01 3.42847958e+01 | 2.02137057e+01 -1.97473645e+01 3.42847958e+01
13 2.48467331e+02 -2.02955898e+02 -1.09593571e+02 | 2.48467331e+02 -2.02955898e+02 -1.09593571e+02
14 -2.33021415e+02 1.78294220e+02 2.35375957e+02 | -2.33021415e+02 1.78294220e+02 2.35375957e+02
15 -8.65423187e+01 -3.43871209e+01 -4.05857428e+01 | -8.65423187e+01 -3.43871209e+01 -4.05857428e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = I (Configuration in file "config-I.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -32.109148050382714
V(r_1+c,...,r_N+c) = -32.109148050382714
V(r_1,...,r_N) = -32.109148050382714
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.75263798e-02 3.65764687e-01 -2.81693535e-01 | 1.75263798e-02 3.65764687e-01 -2.81693535e-01
1 -7.99022864e+00 3.69149740e+01 1.65829659e+01 | -7.99022864e+00 3.69149740e+01 1.65829659e+01
2 4.26863051e+01 3.65284664e+01 2.19941824e+01 | 4.26863051e+01 3.65284664e+01 2.19941824e+01
3 -4.02539004e+01 -4.06713020e+01 -2.65623378e+01 | -4.02539004e+01 -4.06713020e+01 -2.65623378e+01
4 1.70607517e+01 4.85988926e+00 1.84370159e+01 | 1.70607517e+01 4.85988926e+00 1.84370159e+01
5 -6.47364837e+00 -5.16356430e+01 1.48951243e+01 | -6.47364837e+00 -5.16356430e+01 1.48951243e+01
6 -1.15413562e+01 -9.43967485e+00 1.23556165e+01 | -1.15413562e+01 -9.43967485e+00 1.23556165e+01
7 1.62172013e+00 1.65819632e+00 7.12960136e+00 | 1.62172013e+00 1.65819632e+00 7.12960136e+00
8 3.94340283e+00 1.82441075e+01 -4.16247999e+00 | 3.94340283e+00 1.82441075e+01 -4.16247999e+00
9 1.81498438e+01 -1.25512874e+01 -2.14884955e+01 | 1.81498438e+01 -1.25512874e+01 -2.14884955e+01
10 2.02227105e+00 2.83439894e+01 3.40877163e+01 | 2.02227105e+00 2.83439894e+01 3.40877163e+01
11 -1.57285501e+01 -1.27732096e+01 -1.44843151e+01 | -1.57285501e+01 -1.27732096e+01 -1.44843151e+01
12 3.05837867e+01 -1.30485472e+01 -3.12539596e+01 | 3.05837867e+01 -1.30485472e+01 -3.12539596e+01
13 3.12751911e+01 -3.03896037e+01 -3.59328705e+01 | 3.12751911e+01 -3.03896037e+01 -3.59328705e+01
14 -4.69891333e+01 5.55050842e+01 2.87420767e+01 | -4.69891333e+01 5.55050842e+01 2.87420767e+01
15 -1.83839818e+01 -1.19112039e+01 -2.00581475e+01 | -1.83839818e+01 -1.19112039e+01 -2.00581475e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = In (Configuration in file "config-In.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 84.75314665361411
V(r_1+c,...,r_N+c) = 84.75314665361411
V(r_1,...,r_N) = 84.75314665361411
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.33139031e+01 3.00126495e+01 2.60861428e+01 | 2.33139031e+01 3.00126495e+01 2.60861428e+01
1 -7.67041517e+01 2.14157374e+01 -3.41558455e+01 | -7.67041517e+01 2.14157374e+01 -3.41558455e+01
2 4.99716545e+00 3.93423863e+00 3.45595334e+00 | 4.99716545e+00 3.93423863e+00 3.45595334e+00
3 -4.62659997e+01 -5.88119900e+01 5.99783319e+01 | -4.62659997e+01 -5.88119900e+01 5.99783319e+01
4 1.03139376e+02 6.81336632e+01 9.80180807e+01 | 1.03139376e+02 6.81336632e+01 9.80180807e+01
5 -6.75315645e+01 -1.08080603e+02 -6.73607980e+01 | -6.75315645e+01 -1.08080603e+02 -6.73607980e+01
6 1.95694803e-02 6.45346224e+00 1.43124793e+01 | 1.95694803e-02 6.45346224e+00 1.43124793e+01
7 -1.15389491e+01 -1.03519987e+01 -5.45609030e+00 | -1.15389491e+01 -1.03519987e+01 -5.45609030e+00
8 1.58256984e-01 6.78349386e-01 1.28352387e-01 | 1.58256984e-01 6.78349386e-01 1.28352387e-01
9 2.18094591e+02 2.37938031e+02 -2.01994438e+02 | 2.18094591e+02 2.37938031e+02 -2.01994438e+02
10 6.82590006e+01 1.02648961e+02 -6.03598750e+00 | 6.82590006e+01 1.02648961e+02 -6.03598750e+00
11 -3.99876721e+01 -3.30659850e+01 -5.74925108e+01 | -3.99876721e+01 -3.30659850e+01 -5.74925108e+01
12 2.09881084e+01 -1.32214371e+01 -3.10202135e+01 | 2.09881084e+01 -1.32214371e+01 -3.10202135e+01
13 1.74735012e+00 -1.86324482e+00 -3.19233688e-01 | 1.74735012e+00 -1.86324482e+00 -3.19233688e-01
14 -1.99805787e+02 -2.46968393e+02 2.01875528e+02 | -1.99805787e+02 -2.46968393e+02 2.01875528e+02
15 1.11680215e+00 1.14855859e+00 -1.97516458e-02 | 1.11680215e+00 1.14855859e+00 -1.97516458e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ir (Configuration in file "config-Ir.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 46.25817222696494
V(r_1+c,...,r_N+c) = 46.25817222696494
V(r_1,...,r_N) = 46.25817222696549
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -6.06130937e+00 6.52535476e+00 -6.38565738e+00 | -6.06130937e+00 6.52535476e+00 -6.38565738e+00
1 1.87397547e+01 8.58384312e+01 1.76905091e+02 | 1.87397547e+01 8.58384312e+01 1.76905091e+02
2 1.72269676e+02 1.40693128e+02 1.41316381e+02 | 1.72269676e+02 1.40693128e+02 1.41316381e+02
3 -2.06734349e+02 -1.27058088e+02 -1.42595953e+02 | -2.06734349e+02 -1.27058088e+02 -1.42595953e+02
4 1.67138568e+01 -2.51278715e+01 2.26563849e+01 | 1.67138568e+01 -2.51278715e+01 2.26563849e+01
5 5.08750421e+01 -7.69441269e+01 8.41604978e+01 | 5.08750421e+01 -7.69441269e+01 8.41604978e+01
6 2.20793558e+01 -1.51936041e+01 3.04219833e+01 | 2.20793558e+01 -1.51936041e+01 3.04219833e+01
7 2.18557878e+00 3.23351801e+00 -5.20187048e+00 | 2.18557878e+00 3.23351801e+00 -5.20187048e+00
8 2.52721785e+01 3.43160987e+01 -9.85391200e+00 | 2.52721785e+01 3.43160987e+01 -9.85391200e+00
9 -1.53345548e+02 2.41679435e+02 -3.19637345e+02 | -1.53345548e+02 2.41679435e+02 -3.19637345e+02
10 7.89476443e+01 1.85656499e+02 6.00922895e+01 | 7.89476443e+01 1.85656499e+02 6.00922895e+01
11 -1.74692957e+02 -8.11876663e+01 -1.62359202e+02 | -1.74692957e+02 -8.11876663e+01 -1.62359202e+02
12 3.15539256e+02 -2.17867950e+02 2.02039557e+02 | 3.15539256e+02 -2.17867950e+02 2.02039557e+02
13 3.18398512e+01 -7.32057010e+01 -5.11308539e+01 | 3.18398512e+01 -7.32057010e+01 -5.11308539e+01
14 -2.00322012e+02 -8.68556475e+01 -2.03464164e+01 | -2.00322012e+02 -8.68556475e+01 -2.03464164e+01
15 6.69397990e+00 5.49819019e+00 -8.09750762e-02 | 6.69397990e+00 5.49819019e+00 -8.09750762e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = K (Configuration in file "config-K.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 3796.492010881247
V(r_1+c,...,r_N+c) = 3796.492010881247
V(r_1,...,r_N) = 3796.492010881247
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.03694825e+03 7.02310434e+02 9.90080854e+02 | 1.03694825e+03 7.02310434e+02 9.90080854e+02
1 6.36604436e+02 -1.76107976e+03 -8.44308859e+02 | 6.36604436e+02 -1.76107976e+03 -8.44308859e+02
2 -5.38987913e+02 1.07158720e+03 1.25774923e+03 | -5.38987913e+02 1.07158720e+03 1.25774923e+03
3 -9.15497632e+02 -2.58377675e+02 1.85736373e+02 | -9.15497632e+02 -2.58377675e+02 1.85736373e+02
4 5.89132754e+02 -4.88431071e+01 2.23846966e+02 | 5.89132754e+02 -4.88431071e+01 2.23846966e+02
5 9.12347662e+02 -1.82072554e+03 2.97146600e+02 | 9.12347662e+02 -1.82072554e+03 2.97146600e+02
6 -9.56204401e+02 1.65371432e+02 1.38284043e+03 | -9.56204401e+02 1.65371432e+02 1.38284043e+03
7 -4.81921840e+02 -3.93897063e+02 3.14338726e+02 | -4.81921840e+02 -3.93897063e+02 3.14338726e+02
8 5.72900762e+02 5.50738915e+02 -4.69693845e+02 | 5.72900762e+02 5.50738915e+02 -4.69693845e+02
9 5.08223768e+02 3.64071395e+02 -1.10921098e+03 | 5.08223768e+02 3.64071395e+02 -1.10921098e+03
10 -8.29623892e+02 1.52141844e+03 -9.09622253e+02 | -8.29623892e+02 1.52141844e+03 -9.09622253e+02
11 -4.37668726e+02 9.51783457e+01 -2.21880192e+02 | -4.37668726e+02 9.51783457e+01 -2.21880192e+02
12 2.61436403e+03 1.90567464e+03 1.94390740e+03 | 2.61436403e+03 1.90567464e+03 1.94390740e+03
13 -1.66961092e+03 -2.34775960e+03 -2.30216859e+03 | -1.66961092e+03 -2.34775960e+03 -2.30216859e+03
14 -8.64881804e+02 4.45298206e+02 -5.77242398e+02 | -8.64881804e+02 4.45298206e+02 -5.77242398e+02
15 -1.76124535e+02 -1.90966263e+02 -1.61519465e+02 | -1.76124535e+02 -1.90966263e+02 -1.61519465e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Kr (Configuration in file "config-Kr.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5543790740487834
V(r_1+c,...,r_N+c) = -0.5543790740487834
V(r_1,...,r_N) = -0.5543790740487834
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.47060192e-02 -2.27101492e-02 -2.25932563e-02 | -2.47060192e-02 -2.27101492e-02 -2.25932563e-02
1 -1.40351039e-02 -1.79347739e-02 -8.09028111e-03 | -1.40351039e-02 -1.79347739e-02 -8.09028111e-03
2 1.61993336e-02 -3.09270444e-02 -4.07423504e-02 | 1.61993336e-02 -3.09270444e-02 -4.07423504e-02
3 5.93016278e-02 -1.84384961e-02 -1.49473435e-02 | 5.93016278e-02 -1.84384961e-02 -1.49473435e-02
4 -3.43581504e-02 6.28124802e-03 -4.05236760e-02 | -3.43581504e-02 6.28124802e-03 -4.05236760e-02
5 5.58357938e-02 -3.99181521e-02 -5.92244084e-02 | 5.58357938e-02 -3.99181521e-02 -5.92244084e-02
6 -7.84031421e-02 8.18608725e-02 2.05012638e-02 | -7.84031421e-02 8.18608725e-02 2.05012638e-02
7 3.06994520e-02 3.55304383e-02 -1.93003519e-02 | 3.06994520e-02 3.55304383e-02 -1.93003519e-02
8 -4.02942137e-02 -3.34197907e-02 2.04370515e-02 | -4.02942137e-02 -3.34197907e-02 2.04370515e-02
9 -1.82748645e-02 -1.25568802e-02 5.99745221e-02 | -1.82748645e-02 -1.25568802e-02 5.99745221e-02
10 1.89999258e-02 -4.76965751e-02 1.37413299e-02 | 1.89999258e-02 -4.76965751e-02 1.37413299e-02
11 3.32752328e-02 -1.56190420e-02 3.71323260e-02 | 3.32752328e-02 -1.56190420e-02 3.71323260e-02
12 -2.57596656e-02 3.53616779e-02 -1.90007289e-02 | -2.57596656e-02 3.53616779e-02 -1.90007289e-02
13 -1.36223142e-02 3.67085617e-02 3.43912027e-02 | -1.36223142e-02 3.67085617e-02 3.43912027e-02
14 1.37735476e-02 1.79737839e-02 1.77285257e-02 | 1.37735476e-02 1.79737839e-02 1.77285257e-02
15 2.13685601e-02 2.55043211e-02 2.05161748e-02 | 2.13685601e-02 2.55043211e-02 2.05161748e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = La (Configuration in file "config-La.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 30532.164994079772
V(r_1+c,...,r_N+c) = 30532.164994079772
V(r_1,...,r_N) = 30532.16499407991
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 7.73609566e+03 7.78007289e+03 5.12550279e+03 | 7.73609566e+03 7.78007289e+03 5.12550279e+03
1 -8.01037176e+03 -2.38449647e+03 -9.56523500e+03 | -8.01037176e+03 -2.38449647e+03 -9.56523500e+03
2 -3.42587503e+03 3.80165996e+03 3.70056950e+03 | -3.42587503e+03 3.80165996e+03 3.70056950e+03
3 -2.51242795e+03 -1.08164491e+03 -3.02277940e+02 | -2.51242795e+03 -1.08164491e+03 -3.02277940e+02
4 7.32994103e+03 -5.59383140e+03 7.82103296e+03 | 7.32994103e+03 -5.59383140e+03 7.82103296e+03
5 -1.03729071e+04 -1.77592970e+04 1.44144778e+04 | -1.03729071e+04 -1.77592970e+04 1.44144778e+04
6 -8.34683964e+02 6.53327738e+02 3.36215506e+03 | -8.34683964e+02 6.53327738e+02 3.36215506e+03
7 -3.19727768e+03 -3.11007985e+03 8.71397156e+02 | -3.19727768e+03 -3.11007985e+03 8.71397156e+02
8 1.28342618e+04 1.25379024e+04 6.76469840e+03 | 1.28342618e+04 1.25379024e+04 6.76469840e+03
9 8.97690728e+03 -2.42581147e+04 -2.51915574e+04 | 8.97690728e+03 -2.42581147e+04 -2.51915574e+04
10 -1.71615899e+04 2.03738405e+04 1.65523752e+04 | -1.71615899e+04 2.03738405e+04 1.65523752e+04
11 -4.75214708e+03 -2.31934457e+03 -4.56677417e+03 | -4.75214708e+03 -2.31934457e+03 -4.56677417e+03
12 1.80057756e+04 1.67763715e+04 -1.12118661e+04 | 1.80057756e+04 1.67763715e+04 -1.12118661e+04
13 -2.08915419e+03 -5.64612243e+03 -6.60118346e+03 | -2.08915419e+03 -5.64612243e+03 -6.60118346e+03
14 3.82687176e+03 7.67241769e+03 7.38329113e+03 | 3.82687176e+03 7.67241769e+03 7.38329113e+03
15 -6.35341835e+03 -7.44266147e+03 -8.55660593e+03 | -6.35341835e+03 -7.44266147e+03 -8.55660593e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Li (Configuration in file "config-Li.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -28.457166357334614
V(r_1+c,...,r_N+c) = -28.457166357334614
V(r_1,...,r_N) = -28.457166357334614
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.90410492e+00 3.18994349e+00 2.11936916e+00 | 2.90410492e+00 3.18994349e+00 2.11936916e+00
1 1.12367206e+01 -2.28020001e+01 -1.06059853e+01 | 1.12367206e+01 -2.28020001e+01 -1.06059853e+01
2 2.16013538e+01 4.92824763e+01 3.36082856e+01 | 2.16013538e+01 4.92824763e+01 3.36082856e+01
3 -3.52114369e+01 -3.26947892e+01 -3.24276810e+01 | -3.52114369e+01 -3.26947892e+01 -3.24276810e+01
4 -6.66234756e-01 2.89067283e+00 -4.88410880e-01 | -6.66234756e-01 2.89067283e+00 -4.88410880e-01
5 -3.35216625e+00 1.52927422e+00 -2.36008189e+00 | -3.35216625e+00 1.52927422e+00 -2.36008189e+00
6 4.84799106e+00 -6.32399959e+00 3.15575510e+00 | 4.84799106e+00 -6.32399959e+00 3.15575510e+00
7 2.23170132e+00 2.15947503e+00 -6.26349355e-01 | 2.23170132e+00 2.15947503e+00 -6.26349355e-01
8 3.83427129e+01 -2.92505170e+00 -2.78084573e+00 | 3.83427129e+01 -2.92505170e+00 -2.78084573e+00
9 4.25689213e+00 5.91878409e+00 -6.09671896e+00 | 4.25689213e+00 5.91878409e+00 -6.09671896e+00
10 -4.12610341e+01 9.10248278e-01 2.33787840e-01 | -4.12610341e+01 9.10248278e-01 2.33787840e-01
11 2.47435597e+00 -1.07384580e+00 1.83546803e+00 | 2.47435597e+00 -1.07384580e+00 1.83546803e+00
12 -1.18824678e+00 1.35345501e+00 1.83007345e+00 | -1.18824678e+00 1.35345501e+00 1.83007345e+00
13 -1.01634265e+00 1.57556200e+00 1.23043139e+00 | -1.01634265e+00 1.57556200e+00 1.23043139e+00
14 -6.98799313e+00 -4.74557370e+00 1.00075526e+01 | -6.98799313e+00 -4.74557370e+00 1.00075526e+01
15 1.78762180e+00 1.75536886e+00 1.36534992e+00 | 1.78762180e+00 1.75536886e+00 1.36534992e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Lr (Configuration in file "config-Lr.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 901.4689153347522
V(r_1+c,...,r_N+c) = 901.4689153347522
V(r_1,...,r_N) = 901.4689153347522
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 8.76237093e+01 9.98830053e+01 9.40478437e+01 | 8.76237093e+01 9.98830053e+01 9.40478437e+01
1 -1.85014390e+02 2.42976308e+02 -6.26781481e+02 | -1.85014390e+02 2.42976308e+02 -6.26781481e+02
2 -1.68097506e+02 2.24844738e+02 2.63136665e+02 | -1.68097506e+02 2.24844738e+02 2.63136665e+02
3 -4.60934926e+02 2.71958254e+02 3.20140246e+02 | -4.60934926e+02 2.71958254e+02 3.20140246e+02
4 5.13534624e+02 -4.00431692e+02 5.19458759e+02 | 5.13534624e+02 -4.00431692e+02 5.19458759e+02
5 -1.54733695e+02 -3.76707816e+02 8.18637557e+01 | -1.54733695e+02 -3.76707816e+02 8.18637557e+01
6 -1.09329217e+02 7.66039900e+01 1.83421855e+02 | -1.09329217e+02 7.66039900e+01 1.83421855e+02
7 -1.39738311e+02 -1.95381250e+02 4.40508345e+01 | -1.39738311e+02 -1.95381250e+02 4.40508345e+01
8 1.12300675e+03 5.79524925e+02 7.11775948e+02 | 1.12300675e+03 5.79524925e+02 7.11775948e+02
9 -1.04500453e+03 -5.93266488e+02 -8.18940822e+02 | -1.04500453e+03 -5.93266488e+02 -8.18940822e+02
10 -6.08315503e+01 1.26867741e+02 5.84168875e+00 | -6.08315503e+01 1.26867741e+02 5.84168875e+00
11 -1.28627031e+02 1.06895348e+02 -1.58364299e+02 | -1.28627031e+02 1.06895348e+02 -1.58364299e+02
12 6.59605268e+02 7.29743895e+02 2.52763394e+02 | 6.59605268e+02 7.29743895e+02 2.52763394e+02
13 -4.57784312e+02 -5.72241358e+02 -5.21901249e+02 | -4.57784312e+02 -5.72241358e+02 -5.21901249e+02
14 5.40134860e+02 -2.77760523e+02 -3.19703655e+02 | 5.40134860e+02 -2.77760523e+02 -3.19703655e+02
15 -1.38097440e+01 -4.35090772e+01 -3.08094843e+01 | -1.38097440e+01 -4.35090772e+01 -3.08094843e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Lu (Configuration in file "config-Lu.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 4456.158223561707
V(r_1+c,...,r_N+c) = 4456.158223561707
V(r_1,...,r_N) = 4456.158223561707
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.80746763e+01 1.23404378e+03 2.22305732e+02 | 5.80746763e+01 1.23404378e+03 2.22305732e+02
1 2.61062955e+02 -2.69872222e+03 2.78782852e+03 | 2.61062955e+02 -2.69872222e+03 2.78782852e+03
2 1.48736788e+02 7.37938163e+02 8.92183595e+02 | 1.48736788e+02 7.37938163e+02 8.92183595e+02
3 -1.06912077e+03 1.62722527e+02 -5.71578772e+02 | -1.06912077e+03 1.62722527e+02 -5.71578772e+02
4 1.52233506e+02 -1.20414636e+03 1.95764361e+02 | 1.52233506e+02 -1.20414636e+03 1.95764361e+02
5 2.30782822e+03 -3.10415010e+03 3.20699454e+03 | 2.30782822e+03 -3.10415010e+03 3.20699454e+03
6 5.85585655e+02 3.49807345e+01 1.32855231e+03 | 5.85585655e+02 3.49807345e+01 1.32855231e+03
7 -1.20890822e+03 -1.01255811e+03 -5.71462996e+01 | -1.20890822e+03 -1.01255811e+03 -5.71462996e+01
8 2.13681662e+03 2.20187262e+03 -3.66403362e+02 | 2.13681662e+03 2.20187262e+03 -3.66403362e+02
9 -2.42558249e+02 -1.33622910e+02 -1.53725855e+03 | -2.42558249e+02 -1.33622910e+02 -1.53725855e+03
10 -1.65174456e+03 2.07362278e+03 -1.56141006e+03 | -1.65174456e+03 2.07362278e+03 -1.56141006e+03
11 -2.49565896e+02 -2.79385600e+01 -2.29669677e+02 | -2.49565896e+02 -2.79385600e+01 -2.29669677e+02
12 1.61675640e+03 2.59274309e+02 2.02607540e+02 | 1.61675640e+03 2.59274309e+02 2.02607540e+02
13 4.90013533e+02 -1.13144058e+03 -1.49240549e+03 | 4.90013533e+02 -1.13144058e+03 -1.49240549e+03
14 -3.07500669e+03 2.88762662e+03 -2.68649652e+03 | -3.07500669e+03 2.88762662e+03 -2.68649652e+03
15 -2.60203971e+02 -2.79502703e+02 -3.33867859e+02 | -2.60203971e+02 -2.79502703e+02 -3.33867859e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Lv (Configuration in file "config-Lv.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 4544.871148477155
V(r_1+c,...,r_N+c) = 4544.871148477155
V(r_1,...,r_N) = 4544.871148477155
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 7.00818875e+02 4.39962992e+02 4.65780527e+02 | 7.00818875e+02 4.39962992e+02 4.65780527e+02
1 1.09843930e+03 -1.73412910e+03 -2.17917809e+03 | 1.09843930e+03 -1.73412910e+03 -2.17917809e+03
2 -1.32031805e+03 1.84381586e+03 2.34621570e+03 | -1.32031805e+03 1.84381586e+03 2.34621570e+03
3 -1.07639838e+03 -5.84126212e+02 5.45005372e+02 | -1.07639838e+03 -5.84126212e+02 5.45005372e+02
4 1.43980321e+03 8.78480265e+02 1.19662211e+03 | 1.43980321e+03 8.78480265e+02 1.19662211e+03
5 5.52398750e+02 -2.61105034e+03 -2.17945012e+03 | 5.52398750e+02 -2.61105034e+03 -2.17945012e+03
6 -1.58350045e+03 1.11812189e+03 1.71297945e+03 | -1.58350045e+03 1.11812189e+03 1.71297945e+03
7 -3.02168526e+02 -2.56933652e+02 1.40961270e+02 | -3.02168526e+02 -2.56933652e+02 1.40961270e+02
8 3.88348582e+03 2.98505180e+03 3.03104797e+03 | 3.88348582e+03 2.98505180e+03 3.03104797e+03
9 -2.61519843e+03 -2.56118481e+03 -4.60860167e+03 | -2.61519843e+03 -2.56118481e+03 -4.60860167e+03
10 1.16295948e+03 3.36219961e+03 1.93723012e+03 | 1.16295948e+03 3.36219961e+03 1.93723012e+03
11 -2.16874078e+03 -1.90537853e+03 -2.17279215e+03 | -2.16874078e+03 -1.90537853e+03 -2.17279215e+03
12 1.40562645e+03 1.37263242e+02 9.69502809e+02 | 1.40562645e+03 1.37263242e+02 9.69502809e+02
13 -5.83030988e+02 -9.24866149e+02 -8.10276137e+02 | -5.83030988e+02 -9.24866149e+02 -8.10276137e+02
14 -5.01614905e+02 -1.07108788e+02 -1.80936069e+02 | -5.01614905e+02 -1.07108788e+02 -1.80936069e+02
15 -9.25613715e+01 -8.01180788e+01 -2.14111085e+02 | -9.25613715e+01 -8.01180788e+01 -2.14111085e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Mc (Configuration in file "config-Mc.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 961.6823728800254
V(r_1+c,...,r_N+c) = 961.6823728800254
V(r_1,...,r_N) = 961.6823728800254
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.27582483e+01 3.79849919e+01 9.39252176e+01 | 5.27582483e+01 3.79849919e+01 9.39252176e+01
1 9.12205783e+02 -1.15804787e+03 -7.63979713e+02 | 9.12205783e+02 -1.15804787e+03 -7.63979713e+02
2 -7.48121663e+02 9.97994982e+02 1.17367552e+03 | -7.48121663e+02 9.97994982e+02 1.17367552e+03
3 -6.34954888e+02 5.72816458e+02 -1.98182665e+02 | -6.34954888e+02 5.72816458e+02 -1.98182665e+02
4 4.01277226e+01 2.48765422e+01 5.25296135e+01 | 4.01277226e+01 2.48765422e+01 5.25296135e+01
5 -1.50636185e+02 -2.10891791e+02 1.39276948e+02 | -1.50636185e+02 -2.10891791e+02 1.39276948e+02
6 4.99550401e+02 -2.52804555e+02 6.38514909e+02 | 4.99550401e+02 -2.52804555e+02 6.38514909e+02
7 -2.16678447e+02 -3.05031900e+02 -1.18383141e+02 | -2.16678447e+02 -3.05031900e+02 -1.18383141e+02
8 1.87327421e+02 8.43165857e+01 -1.43161690e+02 | 1.87327421e+02 8.43165857e+01 -1.43161690e+02
9 2.36732850e+02 5.05958026e+01 -3.71126447e+02 | 2.36732850e+02 5.05958026e+01 -3.71126447e+02
10 -2.68640574e+02 4.37626798e+02 -1.74266245e+02 | -2.68640574e+02 4.37626798e+02 -1.74266245e+02
11 -5.39429177e+02 4.33621946e+02 -5.18908442e+02 | -5.39429177e+02 4.33621946e+02 -5.18908442e+02
12 3.82212818e+02 2.94869075e+02 1.13122579e+02 | 3.82212818e+02 2.94869075e+02 1.13122579e+02
13 -1.85702706e+02 -2.07071133e+02 -2.55883587e+02 | -1.85702706e+02 -2.07071133e+02 -2.55883587e+02
14 4.53669297e+02 -7.43521934e+02 3.57592145e+02 | 4.53669297e+02 -7.43521934e+02 3.57592145e+02
15 -2.04209004e+01 -5.73340030e+01 -2.47450040e+01 | -2.04209004e+01 -5.73340030e+01 -2.47450040e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Md (Configuration in file "config-Md.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 596.0776022327746
V(r_1+c,...,r_N+c) = 596.0776022327746
V(r_1,...,r_N) = 596.0776022327746
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.32164495e+01 2.23565591e+01 2.46461124e+01 | 1.32164495e+01 2.23565591e+01 2.46461124e+01
1 -6.25761568e+01 2.57103292e+02 -1.55157504e+02 | -6.25761568e+01 2.57103292e+02 -1.55157504e+02
2 1.58965127e+01 1.30188202e+02 1.14856810e+02 | 1.58965127e+01 1.30188202e+02 1.14856810e+02
3 -1.25104781e+02 -3.83980083e+01 -5.40714337e+01 | -1.25104781e+02 -3.83980083e+01 -5.40714337e+01
4 3.06658459e+02 -9.30587221e+01 2.13475021e+02 | 3.06658459e+02 -9.30587221e+01 2.13475021e+02
5 -3.13941550e+01 -1.43738166e+02 -4.38454432e+01 | -3.13941550e+01 -1.43738166e+02 -4.38454432e+01
6 5.14394206e+02 4.85610164e+02 7.51283432e+02 | 5.14394206e+02 4.85610164e+02 7.51283432e+02
7 -6.70196322e+02 -6.42478400e+02 -5.53432173e+02 | -6.70196322e+02 -6.42478400e+02 -5.53432173e+02
8 3.21889120e+01 2.42313117e+01 -1.41239762e+01 | 3.21889120e+01 2.42313117e+01 -1.41239762e+01
9 2.39393868e+02 -1.61287350e+02 -2.52085192e+02 | 2.39393868e+02 -1.61287350e+02 -2.52085192e+02
10 -2.07215298e+02 2.68302146e+02 1.80558519e+02 | -2.07215298e+02 2.68302146e+02 1.80558519e+02
11 -5.46677341e+01 -6.66221842e+00 -4.15502142e+01 | -5.46677341e+01 -6.66221842e+00 -4.15502142e+01
12 2.28422345e+02 1.25313330e+02 1.04062398e+02 | 2.28422345e+02 1.25313330e+02 1.04062398e+02
13 -2.09532921e+01 -3.38632123e+02 -3.24954477e+02 | -2.09532921e+01 -3.38632123e+02 -3.24954477e+02
14 -1.63180660e+02 1.43474379e+02 7.21460365e+01 | -1.63180660e+02 1.43474379e+02 7.21460365e+01
15 -1.48823520e+01 -3.23243958e+01 -2.18079167e+01 | -1.48823520e+01 -3.23243958e+01 -2.18079167e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Mg (Configuration in file "config-Mg.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 2.6026411685975677
V(r_1+c,...,r_N+c) = 2.6026411685975677
V(r_1,...,r_N) = 2.6026411685975273
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.42646413e-01 2.50756716e-01 1.89582871e-01 | 2.42646413e-01 2.50756716e-01 1.89582871e-01
1 2.01624099e+00 5.31079942e-02 -1.54624104e+00 | 2.01624099e+00 5.31079942e-02 -1.54624104e+00
2 -3.14818924e-01 8.68872903e-01 8.36521819e-01 | -3.14818924e-01 8.68872903e-01 8.36521819e-01
3 -1.32789199e+00 1.11237660e+00 -3.56807974e-01 | -1.32789199e+00 1.11237660e+00 -3.56807974e-01
4 -1.10941275e-01 2.13526082e-02 -1.15288706e-01 | -1.10941275e-01 2.13526082e-02 -1.15288706e-01
5 -4.20873644e+00 -4.69782221e+00 3.72048871e+00 | -4.20873644e+00 -4.69782221e+00 3.72048871e+00
6 6.43830657e+00 4.90516561e+00 9.31765706e+00 | 6.43830657e+00 4.90516561e+00 9.31765706e+00
7 -7.61198608e+00 -7.96194708e+00 -6.64582662e+00 | -7.61198608e+00 -7.96194708e+00 -6.64582662e+00
8 4.23985467e+00 -4.00641177e-02 -7.90498723e-02 | 4.23985467e+00 -4.00641177e-02 -7.90498723e-02
9 1.37527215e-01 5.59670715e-01 -5.55301197e-01 | 1.37527215e-01 5.59670715e-01 -5.55301197e-01
10 -4.43446660e+00 1.04810478e+00 -5.37100353e-01 | -4.43446660e+00 1.04810478e+00 -5.37100353e-01
11 -3.87497302e+00 5.88487632e+00 -4.35767567e+00 | -3.87497302e+00 5.88487632e+00 -4.35767567e+00
12 4.61311745e+00 4.58518944e+00 -2.31136831e+00 | 4.61311745e+00 4.58518944e+00 -2.31136831e+00
13 -9.94701561e-02 -3.20028060e-01 -1.23321068e+00 | -9.94701561e-02 -3.20028060e-01 -1.23321068e+00
14 8.41708840e+00 -2.07537372e+00 6.36374426e+00 | 8.41708840e+00 -2.07537372e+00 6.36374426e+00
15 -4.12149723e+00 -4.19423850e+00 -2.69012430e+00 | -4.12149723e+00 -4.19423850e+00 -2.69012430e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Mn (Configuration in file "config-Mn.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 39.0724354843909
V(r_1+c,...,r_N+c) = 39.0724354843909
V(r_1,...,r_N) = 39.0724354843909
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.03671434e+00 1.53849203e+00 1.43839855e+00 | 2.03671434e+00 1.53849203e+00 1.43839855e+00
1 1.30639902e+01 -1.40906781e+01 -1.72801710e+01 | 1.30639902e+01 -1.40906781e+01 -1.72801710e+01
2 -1.02099274e+01 1.90809740e+01 1.33393227e+01 | -1.02099274e+01 1.90809740e+01 1.33393227e+01
3 -1.73756722e+02 1.40890698e+02 -1.71909944e+02 | -1.73756722e+02 1.40890698e+02 -1.71909944e+02
4 2.28630102e+00 2.94027458e+00 4.14274748e+00 | 2.28630102e+00 2.94027458e+00 4.14274748e+00
5 -3.24654113e+01 -2.94617534e+01 2.97150867e+01 | -3.24654113e+01 -2.94617534e+01 2.97150867e+01
6 1.68716163e+02 -1.42990424e+02 1.77301519e+02 | 1.68716163e+02 -1.42990424e+02 1.77301519e+02
7 -5.23467218e+01 -6.06257615e+01 4.92835642e+01 | -5.23467218e+01 -6.06257615e+01 4.92835642e+01
8 -4.78099479e-01 -2.80527364e-01 5.61359714e-01 | -4.78099479e-01 -2.80527364e-01 5.61359714e-01
9 -4.61780545e+00 3.96506886e+00 -3.86642320e+00 | -4.61780545e+00 3.96506886e+00 -3.86642320e+00
10 1.58251982e+00 -6.48165714e-01 1.70049894e+00 | 1.58251982e+00 -6.48165714e-01 1.70049894e+00
11 -7.78831845e-01 2.49538133e+00 -1.55823702e+00 | -7.78831845e-01 2.49538133e+00 -1.55823702e+00
12 4.00850095e+01 2.93697643e+01 -1.36806344e+01 | 4.00850095e+01 2.93697643e+01 -1.36806344e+01
13 -7.01685074e+00 -6.47181844e+00 -1.37717053e+01 | -7.01685074e+00 -6.47181844e+00 -1.37717053e+01
14 5.35657800e+01 5.68609759e+01 -5.59350794e+01 | 5.35657800e+01 5.68609759e+01 -5.59350794e+01
15 3.33892235e-01 -2.57250059e+00 5.19697167e-01 | 3.33892235e-01 -2.57250059e+00 5.19697167e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 1106.5334859166016
V(r_1+c,...,r_N+c) = 1106.5334859166016
V(r_1,...,r_N) = 1106.5334859165978
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.66965401e+02 1.06912870e+02 7.48887652e+01 | 1.66965401e+02 1.06912870e+02 7.48887652e+01
1 -7.88383105e+02 1.03992735e+03 -9.07442498e+02 | -7.88383105e+02 1.03992735e+03 -9.07442498e+02
2 -1.30634928e+02 3.75081763e+01 2.30407780e+01 | -1.30634928e+02 3.75081763e+01 2.30407780e+01
3 -1.09930723e+03 9.50743175e+02 8.75175252e+02 | -1.09930723e+03 9.50743175e+02 8.75175252e+02
4 9.07989242e+02 -7.14274992e+02 9.38631725e+02 | 9.07989242e+02 -7.14274992e+02 9.38631725e+02
5 6.81607850e+02 -9.16163537e+02 -4.73904822e+02 | 6.81607850e+02 -9.16163537e+02 -4.73904822e+02
6 -4.38198001e+02 5.04025212e+02 1.12349998e+03 | -4.38198001e+02 5.04025212e+02 1.12349998e+03
7 -5.53077318e+02 -5.65787053e+02 4.90286817e+01 | -5.53077318e+02 -5.65787053e+02 4.90286817e+01
8 6.40305349e+02 6.50849737e+02 5.96579189e+02 | 6.40305349e+02 6.50849737e+02 5.96579189e+02
9 -5.31648040e+02 -5.89735036e+02 -7.65811833e+02 | -5.31648040e+02 -5.89735036e+02 -7.65811833e+02
10 -3.57053881e+01 1.93215270e+02 1.36083607e+02 | -3.57053881e+01 1.93215270e+02 1.36083607e+02
11 -2.51546687e+02 7.96799571e+01 -3.19247296e+02 | -2.51546687e+02 7.96799571e+01 -3.19247296e+02
12 3.04409781e+02 -1.77549066e+02 -1.38726553e+02 | 3.04409781e+02 -1.77549066e+02 -1.38726553e+02
13 6.82544562e+01 -2.53474551e+01 -1.34863994e+01 | 6.82544562e+01 -2.53474551e+01 -1.34863994e+01
14 1.16986719e+03 -5.25006418e+02 -1.13893525e+03 | 1.16986719e+03 -5.25006418e+02 -1.13893525e+03
15 -1.10898574e+02 -4.89981929e+01 -5.93733217e+01 | -1.10898574e+02 -4.89981929e+01 -5.93733217e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Mt (Configuration in file "config-Mt.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -31.304384703371582
V(r_1+c,...,r_N+c) = -31.304384703371582
V(r_1,...,r_N) = -31.304384703371582
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.70156231e+00 -4.03898938e+00 -2.76088172e+00 | -2.70156231e+00 -4.03898938e+00 -2.76088172e+00
1 4.70297916e+01 -3.43027367e+01 -2.16236299e+00 | 4.70297916e+01 -3.43027367e+01 -2.16236299e+00
2 2.91372020e+01 6.93397982e+01 8.52225275e+01 | 2.91372020e+01 6.93397982e+01 8.52225275e+01
3 -5.47602596e+01 -4.67023419e+01 -7.41243764e+01 | -5.47602596e+01 -4.67023419e+01 -7.41243764e+01
4 -7.66610023e+00 5.14087351e+00 -3.75981933e+00 | -7.66610023e+00 5.14087351e+00 -3.75981933e+00
5 1.16791569e+02 -1.50961846e+02 5.92609612e+01 | 1.16791569e+02 -1.50961846e+02 5.92609612e+01
6 1.68647963e+02 2.82722297e+02 2.41525055e+02 | 1.68647963e+02 2.82722297e+02 2.41525055e+02
7 -2.24497152e+02 -2.41784970e+02 -2.03005543e+02 | -2.24497152e+02 -2.41784970e+02 -2.03005543e+02
8 1.73172758e+01 1.05889442e+01 2.55645043e+01 | 1.73172758e+01 1.05889442e+01 2.55645043e+01
9 2.54868474e+01 -7.06755810e+01 -7.46354264e+01 | 2.54868474e+01 -7.06755810e+01 -7.46354264e+01
10 -5.68881397e+01 6.05489017e+01 4.64183740e+01 | -5.68881397e+01 6.05489017e+01 4.64183740e+01
11 -1.09318543e+00 -1.10165651e+01 2.04138377e-01 | -1.09318543e+00 -1.10165651e+01 2.04138377e-01
12 6.68447656e+00 7.02234873e+00 1.78591561e+00 | 6.68447656e+00 7.02234873e+00 1.78591561e+00
13 -1.40555123e+00 -1.36779320e+00 -1.49036135e+00 | -1.40555123e+00 -1.36779320e+00 -1.49036135e+00
14 -6.82829613e+01 1.20092019e+02 -1.03205732e+02 | -6.82829613e+01 1.20092019e+02 -1.03205732e+02
15 6.19978638e+00 5.39564111e+00 5.16302704e+00 | 6.19978638e+00 5.39564111e+00 5.16302704e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = N (Configuration in file "config-N.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -17.858381094039125
V(r_1+c,...,r_N+c) = -17.858381094039125
V(r_1,...,r_N) = -17.858381094039125
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.91395788e+00 -1.75143583e+00 -1.89036632e+00 | -1.91395788e+00 -1.75143583e+00 -1.89036632e+00
1 1.67909110e+00 1.12432014e+00 -9.58787869e-01 | 1.67909110e+00 1.12432014e+00 -9.58787869e-01
2 4.05748932e-01 -1.27611474e+00 -1.14459120e+00 | 4.05748932e-01 -1.27611474e+00 -1.14459120e+00
3 1.67051708e+00 1.41919405e-01 -4.64004015e-01 | 1.67051708e+00 1.41919405e-01 -4.64004015e-01
4 -1.28560956e+00 7.42315676e-01 -1.04523258e+00 | -1.28560956e+00 7.42315676e-01 -1.04523258e+00
5 -4.87211347e-01 1.84339694e+00 -8.91502672e-01 | -4.87211347e-01 1.84339694e+00 -8.91502672e-01
6 6.57622179e-01 7.56199817e-01 -1.78600680e+00 | 6.57622179e-01 7.56199817e-01 -1.78600680e+00
7 9.12304360e-01 8.39500821e-01 -4.41522640e-01 | 9.12304360e-01 8.39500821e-01 -4.41522640e-01
8 -3.12975831e+00 -3.30777309e+00 1.21877171e+00 | -3.12975831e+00 -3.30777309e+00 1.21877171e+00
9 5.53005378e-01 -1.33082093e+00 4.25840792e+00 | 5.53005378e-01 -1.33082093e+00 4.25840792e+00
10 6.96129450e-01 -2.17466027e+00 4.93278121e-01 | 6.96129450e-01 -2.17466027e+00 4.93278121e-01
11 1.15195820e+00 -3.40455549e-01 1.13619359e+00 | 1.15195820e+00 -3.40455549e-01 1.13619359e+00
12 -3.73689982e+00 8.03549558e-01 -7.57968836e-01 | -3.73689982e+00 8.03549558e-01 -7.57968836e-01
13 -1.08759834e+00 3.38948007e+00 3.04833833e+00 | -1.08759834e+00 3.38948007e+00 3.04833833e+00
14 2.07264979e+00 -9.70611131e-01 -2.18333815e+00 | 2.07264979e+00 -9.70611131e-01 -2.18333815e+00
15 1.84200880e+00 1.51118912e+00 1.40833143e+00 | 1.84200880e+00 1.51118912e+00 1.40833143e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Na (Configuration in file "config-Na.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 429.93494164495587
V(r_1+c,...,r_N+c) = 429.93494164495587
V(r_1,...,r_N) = 429.93494164495587
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 8.29218372e+01 6.85404725e+01 5.84029273e+01 | 8.29218372e+01 6.85404725e+01 5.84029273e+01
1 2.16966869e+02 -1.14544946e+02 -3.40559821e+02 | 2.16966869e+02 -1.14544946e+02 -3.40559821e+02
2 -1.89512744e+02 2.36455875e+02 1.86020564e+02 | -1.89512744e+02 2.36455875e+02 1.86020564e+02
3 -9.24105798e+01 3.38189752e+01 -3.56455476e+01 | -9.24105798e+01 3.38189752e+01 -3.56455476e+01
4 6.54438821e+01 -6.06809633e+01 5.50011409e+01 | 6.54438821e+01 -6.06809633e+01 5.50011409e+01
5 4.22749664e+01 -9.63525654e+01 7.83325316e+01 | 4.22749664e+01 -9.63525654e+01 7.83325316e+01
6 -4.77111565e+01 -1.36180701e+02 1.85830178e+02 | -4.77111565e+01 -1.36180701e+02 1.85830178e+02
7 -5.15573493e+01 -5.14640594e+01 -1.76570801e+01 | -5.15573493e+01 -5.14640594e+01 -1.76570801e+01
8 4.46277995e+02 3.60549549e+02 3.20716131e+02 | 4.46277995e+02 3.60549549e+02 3.20716131e+02
9 -3.78528097e+02 -3.34731878e+02 -3.88398682e+02 | -3.78528097e+02 -3.34731878e+02 -3.88398682e+02
10 1.08243544e+02 2.25940119e+02 1.99981047e+02 | 1.08243544e+02 2.25940119e+02 1.99981047e+02
11 -1.96813131e+02 -1.28747820e+02 -2.55146574e+02 | -1.96813131e+02 -1.28747820e+02 -2.55146574e+02
12 1.05130319e+02 6.25241420e+01 6.48837776e+01 | 1.05130319e+02 6.25241420e+01 6.48837776e+01
13 -4.07189137e+01 -8.35194843e+01 -1.04221353e+02 | -4.07189137e+01 -8.35194843e+01 -1.04221353e+02
14 1.02613678e+02 1.86235451e+02 1.19911801e+02 | 1.02613678e+02 1.86235451e+02 1.19911801e+02
15 -1.72621120e+02 -1.67842166e+02 -1.27451040e+02 | -1.72621120e+02 -1.67842166e+02 -1.27451040e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Nb (Configuration in file "config-Nb.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 1435.1421275968742
V(r_1+c,...,r_N+c) = 1435.1421275968742
V(r_1,...,r_N) = 1435.1421275968755
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 4.54011322e+02 4.85833334e+02 5.15898546e+02 | 4.54011322e+02 4.85833334e+02 5.15898546e+02
1 -1.05865311e+03 -5.12244902e+02 -1.26191278e+02 | -1.05865311e+03 -5.12244902e+02 -1.26191278e+02
2 8.24024324e+01 3.78426496e+02 3.98225993e+02 | 8.24024324e+01 3.78426496e+02 3.98225993e+02
3 -8.66217990e+02 3.47293021e+02 5.05044502e+01 | -8.66217990e+02 3.47293021e+02 5.05044502e+01
4 9.94310310e+02 1.33074056e+02 9.94346592e+02 | 9.94310310e+02 1.33074056e+02 9.94346592e+02
5 9.17659622e+01 -1.39576833e+03 -4.37528627e+02 | 9.17659622e+01 -1.39576833e+03 -4.37528627e+02
6 -1.74562600e+02 9.43589939e+01 8.02534536e+02 | -1.74562600e+02 9.43589939e+01 8.02534536e+02
7 -2.87809225e+02 -2.88963610e+02 1.52735242e+02 | -2.87809225e+02 -2.88963610e+02 1.52735242e+02
8 7.48080922e+02 6.21394126e+02 -6.81748219e+02 | 7.48080922e+02 6.21394126e+02 -6.81748219e+02
9 2.18681196e+02 2.18039700e+02 -5.06049941e+02 | 2.18681196e+02 2.18039700e+02 -5.06049941e+02
10 4.12847278e+01 2.28812413e+02 3.71185166e+01 | 4.12847278e+01 2.28812413e+02 3.71185166e+01
11 -1.97831009e+02 3.44374553e+01 -1.73150456e+02 | -1.97831009e+02 3.44374553e+01 -1.73150456e+02
12 6.14380757e+02 3.56697075e+02 2.98367580e+02 | 6.14380757e+02 3.56697075e+02 2.98367580e+02
13 -3.11079606e+02 -6.03330141e+02 -5.44955809e+02 | -3.11079606e+02 -6.03330141e+02 -5.44955809e+02
14 -1.70072879e+02 1.26651226e+02 -4.72772277e+02 | -1.70072879e+02 1.26651226e+02 -4.72772277e+02
15 -1.78691214e+02 -2.24710912e+02 -3.07334850e+02 | -1.78691214e+02 -2.24710912e+02 -3.07334850e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Nd (Configuration in file "config-Nd.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 10118.44462132116
V(r_1+c,...,r_N+c) = 10118.44462132116
V(r_1,...,r_N) = 10118.444621321201
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.76724974e+02 3.58702879e+02 2.69848632e+02 | 2.76724974e+02 3.58702879e+02 2.69848632e+02
1 3.06108675e+03 8.53661177e+03 -7.73933750e+03 | 3.06108675e+03 8.53661177e+03 -7.73933750e+03
2 -1.02309963e+03 1.39581689e+03 9.78647672e+02 | -1.02309963e+03 1.39581689e+03 9.78647672e+02
3 -1.40973662e+03 2.38718737e+03 7.39974865e+02 | -1.40973662e+03 2.38718737e+03 7.39974865e+02
4 4.85358773e+03 -1.33339902e+03 2.83916642e+03 | 4.85358773e+03 -1.33339902e+03 2.83916642e+03
5 2.70389095e+03 -5.44851342e+03 -2.62880955e+03 | 2.70389095e+03 -5.44851342e+03 -2.62880955e+03
6 -8.74216874e+03 -4.04119257e+03 9.21342422e+03 | -8.74216874e+03 -4.04119257e+03 9.21342422e+03
7 -2.36052326e+03 -3.51055653e+03 1.87119262e+03 | -2.36052326e+03 -3.51055653e+03 1.87119262e+03
8 6.83843353e+02 1.19274161e+03 3.68370743e+02 | 6.83843353e+02 1.19274161e+03 3.68370743e+02
9 -1.28245589e+03 1.29561088e+03 -2.34010761e+03 | -1.28245589e+03 1.29561088e+03 -2.34010761e+03
10 1.07502017e+03 1.82894751e+03 1.18272225e+03 | 1.07502017e+03 1.82894751e+03 1.18272225e+03
11 -1.27916974e+03 -7.14746649e+02 -1.70942319e+03 | -1.27916974e+03 -7.14746649e+02 -1.70942319e+03
12 4.56598115e+03 1.26873135e+03 3.28218279e+03 | 4.56598115e+03 1.26873135e+03 3.28218279e+03
13 -8.83155733e+02 -4.84239394e+03 -4.50104494e+03 | -8.83155733e+02 -4.84239394e+03 -4.50104494e+03
14 9.38440161e+02 2.75971395e+03 -1.41499637e+02 | 9.38440161e+02 2.75971395e+03 -1.41499637e+02
15 -1.17826562e+03 -1.13326208e+03 -1.68530778e+03 | -1.17826562e+03 -1.13326208e+03 -1.68530778e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ne (Configuration in file "config-Ne.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 2.10000000e+01 2.10000000e+01 2.10000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 0.38439496998186196
V(r_1+c,...,r_N+c) = 0.38439496998186196
V(r_1,...,r_N) = 0.38439496998186484
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 7.60754673e-01 1.69334337e-01 -9.11550428e-02 | 7.60754673e-01 1.69334337e-01 -9.11550428e-02
1 -5.66332599e-01 5.65004613e-01 -4.90461256e-01 | -5.66332599e-01 5.65004613e-01 -4.90461256e-01
2 -7.65991211e-01 -1.94160473e-01 6.89395462e-02 | -7.65991211e-01 -1.94160473e-01 6.89395462e-02
3 -5.14591029e-01 -3.30283017e-01 6.56217889e-01 | -5.14591029e-01 -3.30283017e-01 6.56217889e-01
4 5.72741415e-01 -3.09473967e-01 5.33825609e-01 | 5.72741415e-01 -3.09473967e-01 5.33825609e-01
5 2.88968040e-02 -2.62430972e-01 5.65791426e-03 | 2.88968040e-02 -2.62430972e-01 5.65791426e-03
6 1.46552188e-02 3.62477705e-03 -1.78818435e-02 | 1.46552188e-02 3.62477705e-03 -1.78818435e-02
7 -1.20654834e-02 -4.56214808e-03 6.80194499e-02 | -1.20654834e-02 -4.56214808e-03 6.80194499e-02
8 -1.81385400e-02 -1.30077318e-02 4.31663322e-03 | -1.81385400e-02 -1.30077318e-02 4.31663322e-03
9 2.07369799e+00 -4.19490212e+00 -2.45918032e+00 | 2.07369799e+00 -4.19490212e+00 -2.45918032e+00
10 -1.52852763e+00 4.50979458e+00 1.85249357e+00 | -1.52852763e+00 4.50979458e+00 1.85249357e+00
11 6.57851364e-03 -1.55225700e-02 -1.37382500e-02 | 6.57851364e-03 -1.55225700e-02 -1.37382500e-02
12 2.09375751e-01 5.40976734e-01 2.94201500e-01 | 2.09375751e-01 5.40976734e-01 2.94201500e-01
13 -2.31430653e-01 -5.11023231e-01 -2.84361613e-01 | -2.31430653e-01 -5.11023231e-01 -2.84361613e-01
14 -4.76811840e-02 3.38228214e-02 -6.42531285e-02 | -4.76811840e-02 3.38228214e-02 -6.42531285e-02
15 1.80579620e-02 1.28083687e-02 -6.26406577e-02 | 1.80579620e-02 1.28083687e-02 -6.26406577e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Nh (Configuration in file "config-Nh.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -7.811777692758463
V(r_1+c,...,r_N+c) = -7.811777692758463
V(r_1,...,r_N) = -7.811777692758463
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -6.80126720e-01 1.46145540e-01 -1.93741504e-01 | -6.80126720e-01 1.46145540e-01 -1.93741504e-01
1 -1.34061690e+01 1.24026727e+01 -3.81661863e+00 | -1.34061690e+01 1.24026727e+01 -3.81661863e+00
2 1.12507793e+00 -8.02363430e-01 -3.81983317e-01 | 1.12507793e+00 -8.02363430e-01 -3.81983317e-01
3 -8.59879108e+00 -7.04460207e+00 8.59321895e+00 | -8.59879108e+00 -7.04460207e+00 8.59321895e+00
4 8.86835800e+00 -6.98271415e+00 1.04132440e+01 | 8.86835800e+00 -6.98271415e+00 1.04132440e+01
5 3.57514917e+00 -2.68287744e+00 -4.23289435e+00 | 3.57514917e+00 -2.68287744e+00 -4.23289435e+00
6 5.78094646e-01 6.55722249e+00 6.52852877e+00 | 5.78094646e-01 6.55722249e+00 6.52852877e+00
7 -3.53672354e+00 -2.58952741e+00 -3.14290661e+00 | -3.53672354e+00 -2.58952741e+00 -3.14290661e+00
8 -1.06473078e+00 -1.32267283e+00 4.40880754e-03 | -1.06473078e+00 -1.32267283e+00 4.40880754e-03
9 -2.82688807e+01 2.57602028e+01 -2.73028146e+01 | -2.82688807e+01 2.57602028e+01 -2.73028146e+01
10 7.60328807e+00 7.41011114e+00 -6.99279754e+00 | 7.60328807e+00 7.41011114e+00 -6.99279754e+00
11 -1.47232343e+01 1.55836365e+01 -1.18376488e+01 | -1.47232343e+01 1.55836365e+01 -1.18376488e+01
12 3.71310028e+01 -2.18940147e+01 2.69401298e+01 | 3.71310028e+01 -2.18940147e+01 2.69401298e+01
13 -5.37761531e+00 -5.69276855e+00 -3.91812106e+00 | -5.37761531e+00 -5.69276855e+00 -3.91812106e+00
14 1.76929771e+01 -1.33010722e+01 1.07697718e+01 | 1.76929771e+01 -1.33010722e+01 1.07697718e+01
15 -9.17676400e-01 -5.54737840e+00 -1.42977571e+00 | -9.17676400e-01 -5.54737840e+00 -1.42977571e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -76.52703564402984
V(r_1+c,...,r_N+c) = -76.52703564402984
V(r_1,...,r_N) = -76.52703564402984
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.36588641e+00 -3.51854125e+00 -2.39132836e+00 | -2.36588641e+00 -3.51854125e+00 -2.39132836e+00
1 6.75511012e+00 3.35179246e+00 -3.24604313e+00 | 6.75511012e+00 3.35179246e+00 -3.24604313e+00
2 1.75075123e+00 -4.46848375e+00 -4.73826672e+00 | 1.75075123e+00 -4.46848375e+00 -4.73826672e+00
3 4.68112162e+00 -4.09041417e+00 -2.73453367e-01 | 4.68112162e+00 -4.09041417e+00 -2.73453367e-01
4 -4.28109303e+00 1.91365449e+00 -3.89218100e+00 | -4.28109303e+00 1.91365449e+00 -3.89218100e+00
5 -2.01031424e+00 6.99263027e+00 -2.04353381e+00 | -2.01031424e+00 6.99263027e+00 -2.04353381e+00
6 -3.36133899e+00 -3.25777462e+00 -1.48291671e+00 | -3.36133899e+00 -3.25777462e+00 -1.48291671e+00
7 4.65172746e+00 4.31922818e+00 -2.87438607e+00 | 4.65172746e+00 4.31922818e+00 -2.87438607e+00
8 -2.49595475e+00 -2.32104337e+00 4.39585959e+00 | -2.49595475e+00 -2.32104337e+00 4.39585959e+00
9 -3.97358327e+00 -4.27809913e+00 3.98181631e+00 | -3.97358327e+00 -4.27809913e+00 3.98181631e+00
10 2.38216519e+00 -2.95051300e+00 -2.09158311e+00 | 2.38216519e+00 -2.95051300e+00 -2.09158311e+00
11 3.99193887e+00 -2.12170436e+00 4.60385758e+00 | 3.99193887e+00 -2.12170436e+00 4.60385758e+00
12 -4.19073512e+00 4.53983713e+00 3.52820874e+00 | -4.19073512e+00 4.53983713e+00 3.52820874e+00
13 -1.54307444e+00 2.70755615e-01 5.20118751e-01 | -1.54307444e+00 2.70755615e-01 5.20118751e-01
14 -3.04561666e+00 1.76888405e+00 2.83410827e+00 | -3.04561666e+00 1.76888405e+00 2.83410827e+00
15 3.05478241e+00 3.84979146e+00 3.16972304e+00 | 3.05478241e+00 3.84979146e+00 3.16972304e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = No (Configuration in file "config-No.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 405.3349536219042
V(r_1+c,...,r_N+c) = 405.3349536219042
V(r_1,...,r_N) = 405.3349536219042
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.25565802e+01 4.21711866e+01 1.61747087e+01 | 1.25565802e+01 4.21711866e+01 1.61747087e+01
1 -1.26996804e+02 1.45208119e+02 -1.91107089e+02 | -1.26996804e+02 1.45208119e+02 -1.91107089e+02
2 2.24983853e+02 3.39708591e+02 3.96123279e+02 | 2.24983853e+02 3.39708591e+02 3.96123279e+02
3 -5.40875288e+02 -4.51126395e+02 -8.83558285e+01 | -5.40875288e+02 -4.51126395e+02 -8.83558285e+01
4 2.33186677e+02 -1.07525147e+02 1.83304575e+02 | 2.33186677e+02 -1.07525147e+02 1.83304575e+02
5 1.77424699e+01 -5.09992656e+01 2.16384543e+01 | 1.77424699e+01 -5.09992656e+01 2.16384543e+01
6 -8.94017499e+01 -9.25855623e+01 1.28293993e+02 | -8.94017499e+01 -9.25855623e+01 1.28293993e+02
7 -8.10990965e+01 -8.13363152e+01 7.56834879e+01 | -8.10990965e+01 -8.13363152e+01 7.56834879e+01
8 1.26045423e+02 1.71474814e+02 1.66653011e+02 | 1.26045423e+02 1.71474814e+02 1.66653011e+02
9 -1.27950217e+02 -1.50784758e+02 -1.93759460e+02 | -1.27950217e+02 -1.50784758e+02 -1.93759460e+02
10 2.17245897e+02 2.58995064e+02 -2.43355890e+02 | 2.17245897e+02 2.58995064e+02 -2.43355890e+02
11 -1.64007168e+01 -1.28600196e+01 -2.32934869e+01 | -1.64007168e+01 -1.28600196e+01 -2.32934869e+01
12 1.04914611e+02 -6.74117345e+01 -1.21920944e+02 | 1.04914611e+02 -6.74117345e+01 -1.21920944e+02
13 1.30110599e+00 -5.29591288e+00 -6.35469020e+00 | 1.30110599e+00 -5.29591288e+00 -6.35469020e+00
14 6.49693576e+01 8.15063822e+01 -9.34419693e+01 | 6.49693576e+01 8.15063822e+01 -9.34419693e+01
15 -2.02221025e+01 -1.91390466e+01 -2.62821508e+01 | -2.02221025e+01 -1.91390466e+01 -2.62821508e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Np (Configuration in file "config-Np.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 14178.439822470715
V(r_1+c,...,r_N+c) = 14178.439822470715
V(r_1,...,r_N) = 14178.439822470715
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.46370752e+03 1.07891641e+03 1.25365640e+03 | 2.46370752e+03 1.07891641e+03 1.25365640e+03
1 4.00175840e+03 -5.99599417e+02 -1.91398100e+03 | 4.00175840e+03 -5.99599417e+02 -1.91398100e+03
2 -3.09815550e+03 3.56120725e+03 4.06017934e+03 | -3.09815550e+03 3.56120725e+03 4.06017934e+03
3 -1.00921381e+04 -6.44074954e+02 8.72384464e+03 | -1.00921381e+04 -6.44074954e+02 8.72384464e+03
4 5.47594899e+03 3.25454132e+03 6.07248704e+03 | 5.47594899e+03 3.25454132e+03 6.07248704e+03
5 -2.02475725e+03 -7.42943891e+03 -3.94565092e+03 | -2.02475725e+03 -7.42943891e+03 -3.94565092e+03
6 6.62178332e+02 1.36262326e+03 4.43782658e+03 | 6.62178332e+02 1.36262326e+03 4.43782658e+03
7 -2.01262896e+03 -2.31115225e+03 -1.36348147e+03 | -2.01262896e+03 -2.31115225e+03 -1.36348147e+03
8 2.30050445e+02 2.76094642e+02 -1.41406370e+02 | 2.30050445e+02 2.76094642e+02 -1.41406370e+02
9 2.79784126e+03 4.76568888e+03 -7.24702385e+03 | 2.79784126e+03 4.76568888e+03 -7.24702385e+03
10 2.00926307e+03 7.25970862e+03 -4.17150971e+03 | 2.00926307e+03 7.25970862e+03 -4.17150971e+03
11 -3.00374783e+03 1.04132176e+03 -3.21022954e+03 | -3.00374783e+03 1.04132176e+03 -3.21022954e+03
12 4.61393367e+03 3.25670288e+03 2.25479926e+03 | 4.61393367e+03 3.25670288e+03 2.25479926e+03
13 -2.22619908e+03 -3.98845698e+03 -2.65581599e+03 | -2.22619908e+03 -3.98845698e+03 -2.65581599e+03
14 8.88786546e+02 -9.81261573e+03 -1.48461684e+03 | 8.88786546e+02 -9.81261573e+03 -1.48461684e+03
15 -6.85841481e+02 -1.07146681e+03 -6.69077562e+02 | -6.85841481e+02 -1.07146681e+03 -6.69077562e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -8.122737895529658
V(r_1+c,...,r_N+c) = -8.122737895529658
V(r_1,...,r_N) = -8.122737895529658
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -5.32465543e-01 -6.09377813e-01 -8.44998145e-01 | -5.32465543e-01 -6.09377813e-01 -8.44998145e-01
1 8.31934482e-01 7.89343758e-01 -3.36738554e-01 | 8.31934482e-01 7.89343758e-01 -3.36738554e-01
2 1.25238013e-01 -3.04675394e-01 -2.31857543e-01 | 1.25238013e-01 -3.04675394e-01 -2.31857543e-01
3 1.45519159e+00 -7.76788420e-01 -7.83902943e-01 | 1.45519159e+00 -7.76788420e-01 -7.83902943e-01
4 -2.95263602e-01 2.28128954e-01 -3.89401021e-01 | -2.95263602e-01 2.28128954e-01 -3.89401021e-01
5 -1.73533491e-02 5.98846176e-01 -2.83220448e-01 | -1.73533491e-02 5.98846176e-01 -2.83220448e-01
6 -8.92785973e-01 -6.86774512e-01 -1.27933080e+00 | -8.92785973e-01 -6.86774512e-01 -1.27933080e+00
7 1.13928995e+00 1.55101222e+00 3.18984309e-01 | 1.13928995e+00 1.55101222e+00 3.18984309e-01
8 -9.30016878e-01 -1.02250594e+00 8.10531992e-01 | -9.30016878e-01 -1.02250594e+00 8.10531992e-01
9 -1.43993230e+00 3.30738405e-01 1.58696690e+00 | -1.43993230e+00 3.30738405e-01 1.58696690e+00
10 -6.16884250e-01 -3.17521023e+00 -1.75677009e+00 | -6.16884250e-01 -3.17521023e+00 -1.75677009e+00
11 2.69790006e+00 6.84598461e-01 2.50985493e+00 | 2.69790006e+00 6.84598461e-01 2.50985493e+00
12 -1.30322297e+00 -5.10497488e-01 -3.39521652e-01 | -1.30322297e+00 -5.10497488e-01 -3.39521652e-01
13 5.16868060e-01 1.01610360e+00 1.03850838e+00 | 5.16868060e-01 1.01610360e+00 1.03850838e+00
14 -1.04644369e+00 1.47387099e+00 -3.26559223e-01 | -1.04644369e+00 1.47387099e+00 -3.26559223e-01
15 3.07946397e-01 4.13187235e-01 3.07453918e-01 | 3.07946397e-01 4.13187235e-01 3.07453918e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Og (Configuration in file "config-Og.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 2.994039994244407
V(r_1+c,...,r_N+c) = 2.994039994244407
V(r_1,...,r_N) = 2.994039994244402
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.30495796e+00 1.19741028e+00 2.12949190e+00 | 1.30495796e+00 1.19741028e+00 2.12949190e+00
1 -4.90442234e-01 -1.76266108e+00 1.85487058e+00 | -4.90442234e-01 -1.76266108e+00 1.85487058e+00
2 -8.27846039e-01 8.75758789e-01 9.22759528e-01 | -8.27846039e-01 8.75758789e-01 9.22759528e-01
3 -3.24290645e+00 2.33139868e+00 -4.60673131e-01 | -3.24290645e+00 2.33139868e+00 -4.60673131e-01
4 1.21564818e+00 8.51928808e-01 1.56881654e+00 | 1.21564818e+00 8.51928808e-01 1.56881654e+00
5 -1.39512243e+00 -2.10315642e+00 -1.97161399e-01 | -1.39512243e+00 -2.10315642e+00 -1.97161399e-01
6 1.60338480e+00 -1.17281401e+00 2.44546532e+00 | 1.60338480e+00 -1.17281401e+00 2.44546532e+00
7 -5.32478607e-01 -7.94791787e-01 -6.82964157e-02 | -5.32478607e-01 -7.94791787e-01 -6.82964157e-02
8 1.68441042e+00 1.93932769e+00 -2.45263983e+00 | 1.68441042e+00 1.93932769e+00 -2.45263983e+00
9 6.87984807e-01 4.56186260e-01 -1.37922944e+00 | 6.87984807e-01 4.56186260e-01 -1.37922944e+00
10 -4.71606135e-01 9.06133941e-01 -2.49963183e-01 | -4.71606135e-01 9.06133941e-01 -2.49963183e-01
11 -5.73814526e-01 2.81755980e-01 -5.60478085e-01 | -5.73814526e-01 2.81755980e-01 -5.60478085e-01
12 1.76413587e+00 2.28806035e-01 -9.62098007e-01 | 1.76413587e+00 2.28806035e-01 -9.62098007e-01
13 -1.53710460e-01 -5.34137226e-01 -6.35544167e-01 | -1.53710460e-01 -5.34137226e-01 -6.35544167e-01
14 -5.17417060e-01 -2.54835048e+00 -1.70865551e+00 | -5.17417060e-01 -2.54835048e+00 -1.70865551e+00
15 -5.51780960e-02 -1.52795472e-01 -2.46664694e-01 | -5.51780960e-02 -1.52795472e-01 -2.46664694e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Os (Configuration in file "config-Os.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 261.96233102913845
V(r_1+c,...,r_N+c) = 261.96233102913845
V(r_1,...,r_N) = 261.96233102913845
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 4.90813276e+00 2.64222945e+01 1.78458306e+00 | 4.90813276e+00 2.64222945e+01 1.78458306e+00
1 2.43993916e+02 5.50722147e+02 -3.00609828e+02 | 2.43993916e+02 5.50722147e+02 -3.00609828e+02
2 1.76144682e+02 2.58902019e+02 2.92152265e+02 | 1.76144682e+02 2.58902019e+02 2.92152265e+02
3 -2.53872637e+02 -2.60145776e+02 -1.68680969e+02 | -2.53872637e+02 -2.60145776e+02 -1.68680969e+02
4 2.13883669e+02 -1.07832285e+02 1.92602144e+02 | 2.13883669e+02 -1.07832285e+02 1.92602144e+02
5 -4.00187269e+02 -5.56846216e+02 5.88191342e+02 | -4.00187269e+02 -5.56846216e+02 5.88191342e+02
6 -2.90727733e+02 -2.59517815e+02 3.52601952e+02 | -2.90727733e+02 -2.59517815e+02 3.52601952e+02
7 -1.62111567e+02 -1.19094730e+02 1.01969310e+02 | -1.62111567e+02 -1.19094730e+02 1.01969310e+02
8 1.88013927e+02 1.95850736e+02 1.97957325e+02 | 1.88013927e+02 1.95850736e+02 1.97957325e+02
9 -1.88406931e+02 -1.84053061e+02 -2.18060264e+02 | -1.88406931e+02 -1.84053061e+02 -2.18060264e+02
10 4.10646738e+01 4.59369624e+01 -9.62877335e+01 | 4.10646738e+01 4.59369624e+01 -9.62877335e+01
11 5.09603145e+00 -6.50951616e+00 1.29344262e+00 | 5.09603145e+00 -6.50951616e+00 1.29344262e+00
12 4.81981231e+02 4.64529087e+02 -5.52033490e+02 | 4.81981231e+02 4.64529087e+02 -5.52033490e+02
13 2.71651862e+01 -8.95592951e+01 -8.69892426e+01 | 2.71651862e+01 -8.95592951e+01 -8.69892426e+01
14 -8.22316842e+01 3.60293779e+01 -2.98946125e+02 | -8.22316842e+01 3.60293779e+01 -2.98946125e+02
15 -4.71362769e+00 5.16607105e+00 -6.94471262e+00 | -4.71362769e+00 5.16607105e+00 -6.94471262e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = P (Configuration in file "config-P.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -105.73295525966653
V(r_1+c,...,r_N+c) = -105.73295525966653
V(r_1,...,r_N) = -105.73295525966653
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -5.26545849e+00 -4.98423815e+00 -6.13030796e+00 | -5.26545849e+00 -4.98423815e+00 -6.13030796e+00
1 -5.38046001e+00 -1.75472184e+00 -2.25099754e+00 | -5.38046001e+00 -1.75472184e+00 -2.25099754e+00
2 5.13410639e+00 -9.20300982e+00 -1.05943809e+01 | 5.13410639e+00 -9.20300982e+00 -1.05943809e+01
3 1.41680668e+01 -2.13605344e+00 -1.85343951e+00 | 1.41680668e+01 -2.13605344e+00 -1.85343951e+00
4 -6.24296946e+00 2.12303221e+00 -6.59692350e+00 | -6.24296946e+00 2.12303221e+00 -6.59692350e+00
5 -3.70702599e+00 1.25222023e+01 -2.90404089e+00 | -3.70702599e+00 1.25222023e+01 -2.90404089e+00
6 1.28327948e+00 4.92006021e+00 -1.37169177e+01 | 1.28327948e+00 4.92006021e+00 -1.37169177e+01
7 8.18041596e+00 9.87268784e+00 -3.59592089e+00 | 8.18041596e+00 9.87268784e+00 -3.59592089e+00
8 -6.70345847e+00 -7.56958401e+00 5.28720469e+00 | -6.70345847e+00 -7.56958401e+00 5.28720469e+00
9 -2.95221036e+00 -7.18801181e+00 1.20108217e+01 | -2.95221036e+00 -7.18801181e+00 1.20108217e+01
10 2.15025005e+00 -1.30849499e+01 4.34239044e+00 | 2.15025005e+00 -1.30849499e+01 4.34239044e+00
11 7.25010481e+00 -2.42753048e+00 8.05490093e+00 | 7.25010481e+00 -2.42753048e+00 8.05490093e+00
12 -1.32965562e+01 3.14481554e+00 1.55267658e+00 | -1.32965562e+01 3.14481554e+00 1.55267658e+00
13 -3.27433077e+00 8.85079248e+00 9.16418238e+00 | -3.27433077e+00 8.85079248e+00 9.16418238e+00
14 2.72233914e+00 1.78878037e+00 2.08941857e+00 | 2.72233914e+00 1.78878037e+00 2.08941857e+00
15 5.93390711e+00 5.12572852e+00 5.14133368e+00 | 5.93390711e+00 5.12572852e+00 5.14133368e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pa (Configuration in file "config-Pa.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 9496.295789635213
V(r_1+c,...,r_N+c) = 9496.295789635213
V(r_1,...,r_N) = 9496.295789635213
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 6.02849115e+02 7.58309239e+02 7.22699339e+02 | 6.02849115e+02 7.58309239e+02 7.22699339e+02
1 -5.60417049e+00 -2.84517850e+03 9.91582218e+02 | -5.60417049e+00 -2.84517850e+03 9.91582218e+02
2 1.56199220e+03 4.78681899e+03 5.03008351e+03 | 1.56199220e+03 4.78681899e+03 5.03008351e+03
3 -4.56074582e+03 -3.26598228e+03 -2.25433545e+03 | -4.56074582e+03 -3.26598228e+03 -2.25433545e+03
4 1.01967852e+03 -1.19651197e+02 1.11495202e+03 | 1.01967852e+03 -1.19651197e+02 1.11495202e+03
5 -2.79079976e+03 -5.97383925e+03 2.15943016e+03 | -2.79079976e+03 -5.97383925e+03 2.15943016e+03
6 -1.48037803e+03 4.55338956e+02 2.43114052e+03 | -1.48037803e+03 4.55338956e+02 2.43114052e+03
7 -1.05346310e+03 -8.87286315e+02 8.34632793e+02 | -1.05346310e+03 -8.87286315e+02 8.34632793e+02
8 4.79613989e+03 4.51067512e+03 7.27151061e+02 | 4.79613989e+03 4.51067512e+03 7.27151061e+02
9 -1.40894074e+03 -1.72322808e+03 -3.83520360e+03 | -1.40894074e+03 -1.72322808e+03 -3.83520360e+03
10 8.98699391e+02 3.28662494e+03 6.31159577e+02 | 8.98699391e+02 3.28662494e+03 6.31159577e+02
11 -2.23690525e+03 -8.45071457e+02 -2.40267171e+03 | -2.23690525e+03 -8.45071457e+02 -2.40267171e+03
12 5.00990216e+03 3.57258630e+03 -3.77266985e+03 | 5.00990216e+03 3.57258630e+03 -3.77266985e+03
13 1.43940734e+02 -4.93780928e+02 -6.87264442e+02 | 1.43940734e+02 -4.93780928e+02 -6.87264442e+02
14 2.36455192e+03 1.28070867e+03 1.49876897e+03 | 2.36455192e+03 1.28070867e+03 1.49876897e+03
15 -2.86091706e+03 -2.49704422e+03 -3.18945510e+03 | -2.86091706e+03 -2.49704422e+03 -3.18945510e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pb (Configuration in file "config-Pb.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 153.842753289757
V(r_1+c,...,r_N+c) = 153.842753289757
V(r_1,...,r_N) = 153.84275328975582
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 6.58883512e+00 7.17380554e+00 8.01294416e+00 | 6.58883512e+00 7.17380554e+00 8.01294416e+00
1 -6.82314057e+01 6.71258392e+01 -4.47644116e+01 | -6.82314057e+01 6.71258392e+01 -4.47644116e+01
2 -8.22561795e+00 1.98194429e+01 2.59053998e+01 | -8.22561795e+00 1.98194429e+01 2.59053998e+01
3 -2.12877948e+02 -2.24624625e+02 1.56291658e+02 | -2.12877948e+02 -2.24624625e+02 1.56291658e+02
4 9.01838292e+01 -8.71056648e+00 1.36044891e+02 | 9.01838292e+01 -8.71056648e+00 1.36044891e+02
5 -9.57434204e+01 -1.48792580e+02 -8.45326111e+00 | -9.57434204e+01 -1.48792580e+02 -8.45326111e+00
6 8.59224679e+01 9.06959583e+01 1.34720786e+02 | 8.59224679e+01 9.06959583e+01 1.34720786e+02
7 -9.69699927e+01 -1.03693246e+02 -1.18350981e+02 | -9.69699927e+01 -1.03693246e+02 -1.18350981e+02
8 2.28015013e+00 5.04248866e+00 -4.00679731e+00 | 2.28015013e+00 5.04248866e+00 -4.00679731e+00
9 -2.45105323e+01 4.71506902e+01 -4.68309211e+01 | -2.45105323e+01 4.71506902e+01 -4.68309211e+01
10 2.07668936e+02 2.22318432e+02 -1.59246243e+02 | 2.07668936e+02 2.22318432e+02 -1.59246243e+02
11 -4.38653492e+01 4.66555634e+01 -4.51760665e+01 | -4.38653492e+01 4.66555634e+01 -4.51760665e+01
12 1.31582703e+02 6.10373025e+01 -3.21711303e+01 | 1.31582703e+02 6.10373025e+01 -3.21711303e+01
13 -7.09373775e+00 -4.42533644e+01 -3.81715594e+01 | -7.09373775e+00 -4.42533644e+01 -3.81715594e+01
14 1.26596382e+02 6.17209172e+01 1.20156468e+02 | 1.26596382e+02 6.17209172e+01 1.20156468e+02
15 -9.33052988e+01 -9.86660585e+01 -8.39607753e+01 | -9.33052988e+01 -9.86660585e+01 -8.39607753e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 43.74692043487431
V(r_1+c,...,r_N+c) = 43.74692043487431
V(r_1,...,r_N) = 43.74692043487431
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.03908825e-01 -3.57642149e-01 -1.27810209e-01 | -1.03908825e-01 -3.57642149e-01 -1.27810209e-01
1 3.84775634e+01 -3.87339276e+01 -2.96974888e+01 | 3.84775634e+01 -3.87339276e+01 -2.96974888e+01
2 5.30727675e+01 1.23492255e+02 1.10917011e+02 | 5.30727675e+01 1.23492255e+02 1.10917011e+02
3 -1.45348007e+02 -9.16632354e+01 -5.74052585e+01 | -1.45348007e+02 -9.16632354e+01 -5.74052585e+01
4 5.76665602e+01 6.43572563e+01 8.35664949e+01 | 5.76665602e+01 6.43572563e+01 8.35664949e+01
5 -6.44969792e+01 -6.71253260e+01 -8.47250375e+01 | -6.44969792e+01 -6.71253260e+01 -8.47250375e+01
6 2.96080737e+01 -3.04110058e+01 3.59270582e+01 | 2.96080737e+01 -3.04110058e+01 3.59270582e+01
7 -4.18376218e+00 -4.98331598e+00 -6.19127933e+00 | -4.18376218e+00 -4.98331598e+00 -6.19127933e+00
8 5.16751504e+00 8.70837231e+00 6.73891540e+00 | 5.16751504e+00 8.70837231e+00 6.73891540e+00
9 -1.98144692e+01 -2.09534263e+00 -1.58225422e+01 | -1.98144692e+01 -2.09534263e+00 -1.58225422e+01
10 9.63494389e+01 1.19726022e+02 5.26781305e+01 | 9.63494389e+01 1.19726022e+02 5.26781305e+01
11 -7.38089505e+01 -7.49751421e+01 -1.08745687e+02 | -7.38089505e+01 -7.49751421e+01 -1.08745687e+02
12 2.22391916e+01 -8.27568533e+00 2.60883783e+00 | 2.22391916e+01 -8.27568533e+00 2.60883783e+00
13 4.16619493e+01 -3.48286551e+01 -3.74628588e+01 | 4.16619493e+01 -3.48286551e+01 -3.74628588e+01
14 1.77118535e+01 7.66429746e+01 9.79954291e+01 | 1.77118535e+01 7.66429746e+01 9.79954291e+01
15 -5.41988367e+01 -3.94776018e+01 -5.02539143e+01 | -5.41988367e+01 -3.94776018e+01 -5.02539143e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pm (Configuration in file "config-Pm.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 12457.703632589726
V(r_1+c,...,r_N+c) = 12457.703632589726
V(r_1,...,r_N) = 12457.703632589726
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 6.11328251e+02 9.68726544e+02 3.97333171e+02 | 6.11328251e+02 9.68726544e+02 3.97333171e+02
1 2.68811772e+03 1.62571143e+03 1.78154833e+03 | 2.68811772e+03 1.62571143e+03 1.78154833e+03
2 -3.13003106e+02 8.29279648e+02 1.14055326e+03 | -3.13003106e+02 8.29279648e+02 1.14055326e+03
3 -6.54210294e+03 1.23652354e+03 4.93186371e+03 | -6.54210294e+03 1.23652354e+03 4.93186371e+03
4 1.77517144e+03 -9.96481872e+02 1.38205643e+03 | 1.77517144e+03 -9.96481872e+02 1.38205643e+03
5 3.16043709e+03 -6.53550974e+03 5.79845469e+01 | 3.16043709e+03 -6.53550974e+03 5.79845469e+01
6 -2.40368254e+03 1.93006643e+03 5.40938953e+03 | -2.40368254e+03 1.93006643e+03 5.40938953e+03
7 -2.00801829e+03 -1.70147772e+03 5.08615518e+02 | -2.00801829e+03 -1.70147772e+03 5.08615518e+02
8 2.52956756e+03 2.35565112e+03 7.72729407e+02 | 2.52956756e+03 2.35565112e+03 7.72729407e+02
9 -1.29247026e+03 9.43950842e+02 -5.58210212e+03 | -1.29247026e+03 9.43950842e+02 -5.58210212e+03
10 3.49457083e+02 5.51713263e+03 -2.25771760e+03 | 3.49457083e+02 5.51713263e+03 -2.25771760e+03
11 -3.26628893e+03 2.68344300e+03 -4.12310279e+03 | -3.26628893e+03 2.68344300e+03 -4.12310279e+03
12 6.00100234e+03 6.66096263e+02 1.36572116e+03 | 6.00100234e+03 6.66096263e+02 1.36572116e+03
13 -1.60064455e+03 -2.60658673e+03 -2.68784315e+03 | -1.60064455e+03 -2.60658673e+03 -2.68784315e+03
14 1.01113743e+03 -5.84967775e+03 -2.40582606e+03 | 1.01113743e+03 -5.84967775e+03 -2.40582606e+03
15 -7.00008300e+02 -1.06684765e+03 -6.91203346e+02 | -7.00008300e+02 -1.06684765e+03 -6.91203346e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Po (Configuration in file "config-Po.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 91.19452271723458
V(r_1+c,...,r_N+c) = 91.19452271723458
V(r_1,...,r_N) = 91.19452271723458
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.00106743e+00 -1.97539575e+00 -2.23687681e+00 | -2.00106743e+00 -1.97539575e+00 -2.23687681e+00
1 2.24423402e+02 -1.42666007e+01 -3.14111044e+01 | 2.24423402e+02 -1.42666007e+01 -3.14111044e+01
2 -9.69045448e+01 1.00803683e+02 1.81406665e+02 | -9.69045448e+01 1.00803683e+02 1.81406665e+02
3 -8.68933258e+01 -3.70369464e+01 3.93505685e+01 | -8.68933258e+01 -3.70369464e+01 3.93505685e+01
4 -4.09201541e+00 2.10316119e+00 -2.82545014e+00 | -4.09201541e+00 2.10316119e+00 -2.82545014e+00
5 2.99534220e+01 -4.50669793e+01 3.57214352e+01 | 2.99534220e+01 -4.50669793e+01 3.57214352e+01
6 -3.61688053e-01 5.90942347e+00 4.52646146e+00 | -3.61688053e-01 5.90942347e+00 4.52646146e+00
7 5.05309791e-01 1.14514710e+00 -2.96031518e+00 | 5.05309791e-01 1.14514710e+00 -2.96031518e+00
8 3.27509811e+02 3.85078098e+02 3.40283716e+02 | 3.27509811e+02 3.85078098e+02 3.40283716e+02
9 -3.58930426e+02 -3.32021671e+02 -3.80943975e+02 | -3.58930426e+02 -3.32021671e+02 -3.80943975e+02
10 4.07145563e+01 9.43259689e+01 -3.67979713e+01 | 4.07145563e+01 9.43259689e+01 -3.67979713e+01
11 -2.84971572e+01 -2.54551036e+01 -4.68584386e+01 | -2.84971572e+01 -2.54551036e+01 -4.68584386e+01
12 5.02871874e+01 -2.82603445e+01 4.87897051e+01 | 5.02871874e+01 -2.82603445e+01 4.87897051e+01
13 -1.21644934e+01 -1.58126137e+01 -2.89217961e+01 | -1.21644934e+01 -1.58126137e+01 -2.89217961e+01
14 -8.37498852e+01 -8.95298782e+01 -1.15769742e+02 | -8.37498852e+01 -8.95298782e+01 -1.15769742e+02
15 2.00915262e-01 6.00511884e-02 -1.35288215e+00 | 2.00915262e-01 6.00511884e-02 -1.35288215e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pr (Configuration in file "config-Pr.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 14571.240800722722
V(r_1+c,...,r_N+c) = 14571.240800722722
V(r_1,...,r_N) = 14571.240800722722
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.96819840e+03 2.05202715e+03 1.20364222e+03 | 1.96819840e+03 2.05202715e+03 1.20364222e+03
1 5.87163125e+03 -9.64812588e+02 7.23295304e+02 | 5.87163125e+03 -9.64812588e+02 7.23295304e+02
2 -3.05551000e+03 4.10031103e+03 3.83928317e+03 | -3.05551000e+03 4.10031103e+03 3.83928317e+03
3 -9.99527646e+03 -7.16518939e+03 7.51763284e+03 | -9.99527646e+03 -7.16518939e+03 7.51763284e+03
4 1.57899016e+03 -2.48988322e+03 1.37612728e+03 | 1.57899016e+03 -2.48988322e+03 1.37612728e+03
5 5.12661538e+03 -9.23314435e+03 5.51966641e+03 | 5.12661538e+03 -9.23314435e+03 5.51966641e+03
6 -1.30248287e+03 1.61878925e+01 2.46317938e+03 | -1.30248287e+03 1.61878925e+01 2.46317938e+03
7 -2.73151069e+03 -1.79110297e+03 2.58992250e+03 | -2.73151069e+03 -1.79110297e+03 2.58992250e+03
8 5.18367636e+02 4.68231891e+02 -9.62564732e+02 | 5.18367636e+02 4.68231891e+02 -9.62564732e+02
9 5.48486787e+02 1.04053661e+03 -8.24927928e+02 | 5.48486787e+02 1.04053661e+03 -8.24927928e+02
10 7.24759170e+03 1.18847106e+04 -8.31382359e+03 | 7.24759170e+03 1.18847106e+04 -8.31382359e+03
11 -1.73595974e+03 -1.02428122e+03 -2.48614636e+03 | -1.73595974e+03 -1.02428122e+03 -2.48614636e+03
12 3.63005564e+03 1.76670469e+03 5.80837472e+02 | 3.63005564e+03 1.76670469e+03 5.80837472e+02
13 1.31327171e+03 -3.80844455e+03 -5.00505472e+03 | 1.31327171e+03 -3.80844455e+03 -5.00505472e+03
14 -6.96352301e+03 6.60940520e+03 -4.92458819e+03 | -6.96352301e+03 6.60940520e+03 -4.92458819e+03
15 -2.01894589e+03 -1.46125683e+03 -3.29648106e+03 | -2.01894589e+03 -1.46125683e+03 -3.29648106e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pt (Configuration in file "config-Pt.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 389.48610168389763
V(r_1+c,...,r_N+c) = 389.48610168389763
V(r_1,...,r_N) = 389.48610168389763
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -5.11230868e+00 -5.30583302e+00 -3.50850267e+00 | -5.11230868e+00 -5.30583302e+00 -3.50850267e+00
1 2.79830400e+02 -2.40474025e+02 -5.78454676e+01 | 2.79830400e+02 -2.40474025e+02 -5.78454676e+01
2 -1.05920952e+02 3.14815736e+02 2.57723948e+02 | -1.05920952e+02 3.14815736e+02 2.57723948e+02
3 -5.16404572e+02 2.99214563e+02 -3.56265105e+02 | -5.16404572e+02 2.99214563e+02 -3.56265105e+02
4 1.18967449e+03 1.06449538e+03 1.42509138e+03 | 1.18967449e+03 1.06449538e+03 1.42509138e+03
5 -1.19883214e+03 -1.07493438e+03 -1.42127162e+03 | -1.19883214e+03 -1.07493438e+03 -1.42127162e+03
6 4.33176271e+02 -3.85458285e+02 3.67581353e+02 | 4.33176271e+02 -3.85458285e+02 3.67581353e+02
7 -1.72707163e+01 -5.33641055e+01 -1.41312186e+01 | -1.72707163e+01 -5.33641055e+01 -1.41312186e+01
8 -5.05170498e+00 -3.31923122e+00 1.07946319e-01 | -5.05170498e+00 -3.31923122e+00 1.07946319e-01
9 5.19836604e+01 -1.09357641e+01 -5.39617763e+01 | 5.19836604e+01 -1.09357641e+01 -5.39617763e+01
10 -1.16037682e+02 1.63466452e+02 -8.71275419e+01 | -1.16037682e+02 1.63466452e+02 -8.71275419e+01
11 -3.74511960e+01 2.33661674e+01 -1.79115684e+01 | -3.74511960e+01 2.33661674e+01 -1.79115684e+01
12 6.67687938e+01 -2.39911229e+01 -5.07102939e+01 | 6.67687938e+01 -2.39911229e+01 -5.07102939e+01
13 -8.81019678e+00 -4.46835383e-01 4.34730644e-01 | -8.81019678e+00 -4.46835383e-01 4.34730644e-01
14 1.21221155e+02 7.43059845e+01 1.28899431e+02 | 1.21221155e+02 7.43059845e+01 1.28899431e+02
15 -1.31763311e+02 -1.41434703e+02 -1.17105693e+02 | -1.31763311e+02 -1.41434703e+02 -1.17105693e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pu (Configuration in file "config-Pu.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 1208.3326227341354
V(r_1+c,...,r_N+c) = 1208.3326227341354
V(r_1,...,r_N) = 1208.3326227341365
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.63447689e+02 1.77031158e+02 1.71441857e+02 | 3.63447689e+02 1.77031158e+02 1.71441857e+02
1 -7.00088919e+02 5.71495635e+02 -4.96733064e+02 | -7.00088919e+02 5.71495635e+02 -4.96733064e+02
2 -3.14301366e+02 1.65874296e+02 1.37563348e+02 | -3.14301366e+02 1.65874296e+02 1.37563348e+02
3 -2.58756888e+02 1.44666710e+02 1.65561464e+02 | -2.58756888e+02 1.44666710e+02 1.65561464e+02
4 6.61450700e+02 -5.83964097e+02 8.12920477e+02 | 6.61450700e+02 -5.83964097e+02 8.12920477e+02
5 -2.51986113e+01 -1.89293957e+02 -6.43133777e-02 | -2.51986113e+01 -1.89293957e+02 -6.43133777e-02
6 6.78204163e-01 -5.74792002e+01 4.09687251e+02 | 6.78204163e-01 -5.74792002e+01 4.09687251e+02
7 -8.60448069e+02 -7.84647228e+02 6.06623230e+02 | -8.60448069e+02 -7.84647228e+02 6.06623230e+02
8 1.57228979e+02 2.46960322e+02 -4.62145801e+01 | 1.57228979e+02 2.46960322e+02 -4.62145801e+01
9 -1.37093529e+01 -2.88632162e+01 -1.25337707e+02 | -1.37093529e+01 -2.88632162e+01 -1.25337707e+02
10 -8.72992205e+01 2.79530869e+02 -1.50740119e+02 | -8.72992205e+01 2.79530869e+02 -1.50740119e+02
11 -2.58631737e+02 2.43448006e+02 -3.92776095e+02 | -2.58631737e+02 2.43448006e+02 -3.92776095e+02
12 4.18899567e+02 -3.50846325e+02 -3.34450431e+02 | 4.18899567e+02 -3.50846325e+02 -3.34450431e+02
13 7.22258330e+00 -3.92369553e+01 -6.00095013e+01 | 7.22258330e+00 -3.92369553e+01 -6.00095013e+01
14 1.00927360e+03 3.36103506e+02 -5.63296777e+02 | 1.00927360e+03 3.36103506e+02 -5.63296777e+02
15 -9.97671638e+01 -1.30779523e+02 -1.34175039e+02 | -9.97671638e+01 -1.30779523e+02 -1.34175039e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ra (Configuration in file "config-Ra.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 67409.76994067419
V(r_1+c,...,r_N+c) = 67409.76994067419
V(r_1,...,r_N) = 67409.76994067426
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 9.15010743e+03 3.43103056e+04 3.01845941e+03 | 9.15010743e+03 3.43103056e+04 3.01845941e+03
1 6.03515192e+04 7.24647603e+04 -5.50544400e+04 | 6.03515192e+04 7.24647603e+04 -5.50544400e+04
2 -4.21193415e+03 8.86622800e+03 5.96635689e+03 | -4.21193415e+03 8.86622800e+03 5.96635689e+03
3 -6.04298767e+03 1.36363736e+03 2.93026048e+03 | -6.04298767e+03 1.36363736e+03 2.93026048e+03
4 1.19750719e+04 -3.85999421e+04 1.33303653e+04 | 1.19750719e+04 -3.85999421e+04 1.33303653e+04
5 -2.44729556e+03 -8.66664824e+03 4.62496301e+03 | -2.44729556e+03 -8.66664824e+03 4.62496301e+03
6 -5.63007126e+04 -5.77856542e+04 7.14043948e+04 | -5.63007126e+04 -5.77856542e+04 7.14043948e+04
7 -2.72205516e+03 -2.52844218e+03 8.30335904e+03 | -2.72205516e+03 -2.52844218e+03 8.30335904e+03
8 4.70097994e+03 4.73089829e+03 5.08217821e+02 | 4.70097994e+03 4.73089829e+03 5.08217821e+02
9 6.16868516e+03 -1.12396330e+03 -1.67019641e+04 | 6.16868516e+03 -1.12396330e+03 -1.67019641e+04
10 -7.87826019e+03 1.59666352e+04 5.55083224e+03 | -7.87826019e+03 1.59666352e+04 5.55083224e+03
11 -9.13696054e+03 5.15507162e+03 -8.98925201e+03 | -9.13696054e+03 5.15507162e+03 -8.98925201e+03
12 2.21152927e+04 7.54869016e+03 6.48497256e+03 | 2.21152927e+04 7.54869016e+03 6.48497256e+03
13 -1.66137208e+03 -1.64659316e+04 -1.80917159e+04 | -1.66137208e+03 -1.64659316e+04 -1.80917159e+04
14 -1.41171276e+04 -1.42899642e+04 -1.21775212e+04 | -1.41171276e+04 -1.42899642e+04 -1.21775212e+04
15 -9.94295080e+03 -1.09456808e+04 -1.11072884e+04 | -9.94295080e+03 -1.09456808e+04 -1.11072884e+04
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Rb (Configuration in file "config-Rb.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 21230.279832426928
V(r_1+c,...,r_N+c) = 21230.279832426928
V(r_1,...,r_N) = 21230.279832426928
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.44599166e+03 2.57187298e+03 2.55266876e+03 | 2.44599166e+03 2.57187298e+03 2.55266876e+03
1 -2.02230004e+03 3.27603076e+03 -7.95421669e+02 | -2.02230004e+03 3.27603076e+03 -7.95421669e+02
2 -2.31398524e+02 1.88201757e+03 9.83685416e+02 | -2.31398524e+02 1.88201757e+03 9.83685416e+02
3 -1.48712435e+04 5.29608871e+03 -8.24891022e+03 | -1.48712435e+04 5.29608871e+03 -8.24891022e+03
4 3.73822118e+03 9.70047654e+02 4.40242889e+03 | 3.73822118e+03 9.70047654e+02 4.40242889e+03
5 -4.15857138e+03 -6.27571489e+03 4.38716014e+02 | -4.15857138e+03 -6.27571489e+03 4.38716014e+02
6 9.69793268e+03 -7.29889872e+03 1.35017392e+04 | 9.69793268e+03 -7.29889872e+03 1.35017392e+04
7 -2.25427610e+03 -3.98755370e+03 1.02396244e+03 | -2.25427610e+03 -3.98755370e+03 1.02396244e+03
8 8.81165498e+02 1.52670960e+03 -6.06565382e+02 | 8.81165498e+02 1.52670960e+03 -6.06565382e+02
9 8.69558162e+01 4.72527102e+01 -1.00409754e+03 | 8.69558162e+01 4.72527102e+01 -1.00409754e+03
10 1.55065958e+03 3.50681276e+03 -1.42485081e+03 | 1.55065958e+03 3.50681276e+03 -1.42485081e+03
11 -6.52114441e+03 6.42839013e+03 -5.89943202e+03 | -6.52114441e+03 6.42839013e+03 -5.89943202e+03
12 5.87335975e+03 -7.38639789e+02 -6.17601640e+03 | 5.87335975e+03 -7.38639789e+02 -6.17601640e+03
13 2.05004327e+04 -2.50794910e+04 -2.02828801e+04 | 2.05004327e+04 -2.50794910e+04 -2.02828801e+04
14 -1.27793497e+04 1.98924553e+04 2.28045848e+04 | -1.27793497e+04 1.98924553e+04 2.28045848e+04
15 -1.93643516e+03 -2.01738005e+03 -1.26961135e+03 | -1.93643516e+03 -2.01738005e+03 -1.26961135e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Re (Configuration in file "config-Re.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 557.8961941944908
V(r_1+c,...,r_N+c) = 557.8961941944908
V(r_1,...,r_N) = 557.8961941944891
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.24560286e+01 1.12228375e+01 7.32703106e+00 | 1.24560286e+01 1.12228375e+01 7.32703106e+00
1 4.05248017e+02 -5.18526162e+01 1.80120717e+02 | 4.05248017e+02 -5.18526162e+01 1.80120717e+02
2 8.44921061e+02 7.37921871e+02 9.19294905e+02 | 8.44921061e+02 7.37921871e+02 9.19294905e+02
3 -1.03148091e+03 -5.95510947e+02 -9.62589892e+02 | -1.03148091e+03 -5.95510947e+02 -9.62589892e+02
4 3.37805570e+01 4.84817886e+00 3.03792525e+01 | 3.37805570e+01 4.84817886e+00 3.03792525e+01
5 6.13966365e+01 -1.05134885e+02 -3.67326105e+01 | 6.13966365e+01 -1.05134885e+02 -3.67326105e+01
6 -4.81123208e+01 -1.95836171e+02 3.17040906e+02 | -4.81123208e+01 -1.95836171e+02 3.17040906e+02
7 -4.83306138e+02 -4.23104453e+02 3.74226265e+02 | -4.83306138e+02 -4.23104453e+02 3.74226265e+02
8 2.40829989e+02 1.52569953e+02 1.01079892e+02 | 2.40829989e+02 1.52569953e+02 1.01079892e+02
9 -1.27575857e+02 -1.14831429e+02 -1.83026556e+02 | -1.27575857e+02 -1.14831429e+02 -1.83026556e+02
10 -2.62831201e+02 3.57288165e+02 -1.89001942e+02 | -2.62831201e+02 3.57288165e+02 -1.89001942e+02
11 -5.28498461e+01 1.87861211e+02 -2.80217190e+01 | -5.28498461e+01 1.87861211e+02 -2.80217190e+01
12 9.60859538e+01 -1.21003899e+01 3.63443099e+01 | 9.60859538e+01 -1.21003899e+01 3.63443099e+01
13 3.24800078e+02 -3.17233237e+02 -4.60530386e+02 | 3.24800078e+02 -3.17233237e+02 -4.60530386e+02
14 2.62471199e+02 6.64785040e+02 2.38642668e+02 | 2.62471199e+02 6.64785040e+02 2.38642668e+02
15 -2.75833245e+02 -3.00893129e+02 -3.44552840e+02 | -2.75833245e+02 -3.00893129e+02 -3.44552840e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Rf (Configuration in file "config-Rf.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 1518.2446265357603
V(r_1+c,...,r_N+c) = 1518.2446265357603
V(r_1,...,r_N) = 1518.2446265357603
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 4.20137235e+02 3.82236067e+02 2.13548753e+02 | 4.20137235e+02 3.82236067e+02 2.13548753e+02
1 2.14019468e+02 4.73705283e+02 -6.95814261e+02 | 2.14019468e+02 4.73705283e+02 -6.95814261e+02
2 -1.24383328e+02 1.53879135e+02 1.29832546e+02 | -1.24383328e+02 1.53879135e+02 1.29832546e+02
3 -8.02432447e+02 6.39304460e+02 3.68080453e+02 | -8.02432447e+02 6.39304460e+02 3.68080453e+02
4 2.25939300e+02 -1.92512892e+02 1.61763809e+02 | 2.25939300e+02 -1.92512892e+02 1.61763809e+02
5 3.29016427e+02 -7.68697928e+02 6.37979509e+02 | 3.29016427e+02 -7.68697928e+02 6.37979509e+02
6 -3.90629267e+02 -4.23391804e+02 7.17368129e+02 | -3.90629267e+02 -4.23391804e+02 7.17368129e+02
7 -7.20936220e+02 -8.19909225e+02 4.71750536e+02 | -7.20936220e+02 -8.19909225e+02 4.71750536e+02
8 3.07260916e+02 3.56141392e+02 1.48244338e+02 | 3.07260916e+02 3.56141392e+02 1.48244338e+02
9 -5.19191004e+02 1.44319725e+02 -7.08050487e+02 | -5.19191004e+02 1.44319725e+02 -7.08050487e+02
10 -4.78697236e+01 3.80953442e+02 1.75367451e+02 | -4.78697236e+01 3.80953442e+02 1.75367451e+02
11 -1.86617748e+02 -1.47408930e+02 -1.85171515e+02 | -1.86617748e+02 -1.47408930e+02 -1.85171515e+02
12 2.10570680e+03 8.68742849e+02 1.25040708e+03 | 2.10570680e+03 8.68742849e+02 1.25040708e+03
13 -1.29719497e+03 -1.32170071e+03 -1.27150126e+03 | -1.29719497e+03 -1.32170071e+03 -1.27150126e+03
14 5.15319302e+02 2.91941908e+02 -1.39072248e+03 | 5.15319302e+02 2.91941908e+02 -1.39072248e+03
15 -2.81447395e+01 -1.76027749e+01 -2.30826008e+01 | -2.81447395e+01 -1.76027749e+01 -2.30826008e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Rg (Configuration in file "config-Rg.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -70.11343328642667
V(r_1+c,...,r_N+c) = -70.11343328642667
V(r_1,...,r_N) = -70.11343328642663
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -3.71291261e+00 -2.52388270e+00 -4.60992555e+00 | -3.71291261e+00 -2.52388270e+00 -4.60992555e+00
1 5.09153563e+00 -1.93810811e+01 3.02934703e+00 | 5.09153563e+00 -1.93810811e+01 3.02934703e+00
2 -2.42993201e+00 1.08531125e+00 1.92249936e+00 | -2.42993201e+00 1.08531125e+00 1.92249936e+00
3 7.77597584e+00 -6.83454888e-01 -2.48560570e+00 | 7.77597584e+00 -6.83454888e-01 -2.48560570e+00
4 -4.63153321e+00 1.97699025e+00 -3.28695221e+00 | -4.63153321e+00 1.97699025e+00 -3.28695221e+00
5 3.41381868e+00 -3.03916976e+00 2.64688505e+01 | 3.41381868e+00 -3.03916976e+00 2.64688505e+01
6 1.82515327e+00 2.34508824e+00 -6.28300575e+00 | 1.82515327e+00 2.34508824e+00 -6.28300575e+00
7 3.30164118e+00 2.52496008e+00 -1.84849513e+00 | 3.30164118e+00 2.52496008e+00 -1.84849513e+00
8 -1.12130336e+00 -3.74031809e-01 -1.53884097e+00 | -1.12130336e+00 -3.74031809e-01 -1.53884097e+00
9 2.01016119e+01 -2.79091338e+01 -1.62845228e+01 | 2.01016119e+01 -2.79091338e+01 -1.62845228e+01
10 -2.25429980e+01 2.99308204e+01 1.59831079e+01 | -2.25429980e+01 2.99308204e+01 1.59831079e+01
11 3.27576401e+00 -2.38954347e+00 4.60166334e+00 | 3.27576401e+00 -2.38954347e+00 4.60166334e+00
12 -6.06125453e+00 3.37028863e+00 2.91107576e+00 | -6.06125453e+00 3.37028863e+00 2.91107576e+00
13 5.41333941e+00 -7.22091608e+00 -2.83273383e+01 | 5.41333941e+00 -7.22091608e+00 -2.83273383e+01
14 -1.39657572e+01 1.95362883e+01 5.96270324e+00 | -1.39657572e+01 1.95362883e+01 5.96270324e+00
15 4.26685113e+00 2.75146654e+00 3.78543923e+00 | 4.26685113e+00 2.75146654e+00 3.78543923e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Rh (Configuration in file "config-Rh.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 148.86945467289183
V(r_1+c,...,r_N+c) = 148.86945467289183
V(r_1,...,r_N) = 148.86945467289183
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -7.04351113e-01 -3.92951781e-01 8.04052376e-01 | -7.04351113e-01 -3.92951781e-01 8.04052376e-01
1 7.03160363e+01 -9.53496630e+01 1.26452676e+02 | 7.03160363e+01 -9.53496630e+01 1.26452676e+02
2 1.42769041e+00 -5.32928857e+00 5.32797567e+00 | 1.42769041e+00 -5.32928857e+00 5.32797567e+00
3 -1.38710663e+01 2.31669457e+01 -1.33047646e+01 | -1.38710663e+01 2.31669457e+01 -1.33047646e+01
4 6.35021803e+01 7.23817618e+01 1.00964315e+02 | 6.35021803e+01 7.23817618e+01 1.00964315e+02
5 -2.35955541e+02 -2.80150736e+02 1.71643215e+02 | -2.35955541e+02 -2.80150736e+02 1.71643215e+02
6 3.20985778e+01 9.34121313e+00 3.83324801e+01 | 3.20985778e+01 9.34121313e+00 3.83324801e+01
7 -7.66336317e+01 -7.92415187e+01 2.81672510e+01 | -7.66336317e+01 -7.92415187e+01 2.81672510e+01
8 2.50549323e+02 2.34404213e+02 1.05633584e+02 | 2.50549323e+02 2.34404213e+02 1.05633584e+02
9 -2.40936386e+02 -1.71934610e+02 -2.08729075e+02 | -2.40936386e+02 -1.71934610e+02 -2.08729075e+02
10 -9.54256321e+01 1.02469047e+02 -5.63873402e+01 | -9.54256321e+01 1.02469047e+02 -5.63873402e+01
11 -1.71611739e+01 1.73940676e+01 -1.61100637e+01 | -1.71611739e+01 1.73940676e+01 -1.61100637e+01
12 4.11049877e+02 2.48947131e+02 -6.58257628e+01 | 4.11049877e+02 2.48947131e+02 -6.58257628e+01
13 -1.04627767e+01 -2.93591483e+02 -3.05486761e+02 | -1.04627767e+01 -2.93591483e+02 -3.05486761e+02
14 -1.34448998e+02 2.16986872e+02 8.81529608e+01 | -1.34448998e+02 2.16986872e+02 8.81529608e+01
15 -3.34412660e+00 8.98999100e-01 3.65257360e-01 | -3.34412660e+00 8.98999100e-01 3.65257360e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Rn (Configuration in file "config-Rn.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 3.1426059392745658
V(r_1+c,...,r_N+c) = 3.1426059392745658
V(r_1,...,r_N) = 3.142605939274566
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.76265742e+00 1.28732934e+00 1.81543079e+00 | 1.76265742e+00 1.28732934e+00 1.81543079e+00
1 -2.94258070e+00 -2.20834079e+00 -1.35915695e-02 | -2.94258070e+00 -2.20834079e+00 -1.35915695e-02
2 -1.73816009e-01 1.50918183e-01 1.82637416e-01 | -1.73816009e-01 1.50918183e-01 1.82637416e-01
3 -1.44014320e+00 8.48470768e-01 1.30900027e+00 | -1.44014320e+00 8.48470768e-01 1.30900027e+00
4 1.89164294e-01 5.85032391e-02 5.16821761e-02 | 1.89164294e-01 5.85032391e-02 5.16821761e-02
5 1.70866912e+00 -2.40136084e+00 8.72488150e-01 | 1.70866912e+00 -2.40136084e+00 8.72488150e-01
6 -6.01066574e-01 3.50043576e-01 1.07862093e+00 | -6.01066574e-01 3.50043576e-01 1.07862093e+00
7 -2.09778412e+00 -2.47542015e+00 2.06938164e+00 | -2.09778412e+00 -2.47542015e+00 2.06938164e+00
8 2.19601692e+00 1.95370606e+00 -1.12096903e+00 | 2.19601692e+00 1.95370606e+00 -1.12096903e+00
9 -3.33547005e+00 2.46609661e+00 -4.01015747e+00 | -3.33547005e+00 2.46609661e+00 -4.01015747e+00
10 6.13332444e-01 1.27908901e+00 5.90459288e-01 | 6.13332444e-01 1.27908901e+00 5.90459288e-01
11 -7.96135309e-01 -4.91927090e-01 -1.24501442e+00 | -7.96135309e-01 -4.91927090e-01 -1.24501442e+00
12 3.63985582e+00 -2.93165372e+00 2.50902757e+00 | 3.63985582e+00 -2.93165372e+00 2.50902757e+00
13 5.61156363e-01 -9.37764615e-02 -1.48827176e-01 | 5.61156363e-01 -9.37764615e-02 -1.48827176e-01
14 2.40651632e+00 3.70696053e+00 -2.34997430e+00 | 2.40651632e+00 3.70696053e+00 -2.34997430e+00
15 -1.69037273e+00 -1.49863827e+00 -1.59019426e+00 | -1.69037273e+00 -1.49863827e+00 -1.59019426e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ru (Configuration in file "config-Ru.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 275.4168337892293
V(r_1+c,...,r_N+c) = 275.4168337892293
V(r_1,...,r_N) = 275.41683378922943
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.11535426e+01 2.93537257e+01 5.80528676e+00 | 1.11535426e+01 2.93537257e+01 5.80528676e+00
1 3.82813168e+02 2.24268482e+02 -3.83409339e+02 | 3.82813168e+02 2.24268482e+02 -3.83409339e+02
2 -9.43399487e+01 1.55283768e+02 1.13637053e+02 | -9.43399487e+01 1.55283768e+02 1.13637053e+02
3 -1.63072550e+02 7.44601993e+01 -9.60473730e+01 | -1.63072550e+02 7.44601993e+01 -9.60473730e+01
4 9.96916046e+01 -9.43288046e+01 9.10207988e+01 | 9.96916046e+01 -9.43288046e+01 9.10207988e+01
5 1.76499557e+02 -2.54437679e+02 2.33490475e+02 | 1.76499557e+02 -2.54437679e+02 2.33490475e+02
6 -1.52649906e+02 -2.67208312e+02 3.88289080e+02 | -1.52649906e+02 -2.67208312e+02 3.88289080e+02
7 -8.48997137e+01 -1.10478189e+02 -3.90630079e+01 | -8.48997137e+01 -1.10478189e+02 -3.90630079e+01
8 1.95131012e+02 1.33977623e+02 1.20414746e+02 | 1.95131012e+02 1.33977623e+02 1.20414746e+02
9 -1.29705585e+02 -1.82731979e+02 -1.87308690e+02 | -1.29705585e+02 -1.82731979e+02 -1.87308690e+02
10 -6.63535103e+01 7.06035715e+01 4.00928130e+01 | -6.63535103e+01 7.06035715e+01 4.00928130e+01
11 -9.08361042e+00 -3.28012099e+00 -7.34702025e+00 | -9.08361042e+00 -3.28012099e+00 -7.34702025e+00
12 2.16164533e+02 1.47723281e+02 8.69914162e+01 | 2.16164533e+02 1.47723281e+02 8.69914162e+01
13 -8.27940445e+01 -1.71148637e+02 -2.24275956e+02 | -8.27940445e+01 -1.71148637e+02 -2.24275956e+02
14 -2.38620425e+02 2.99752476e+02 -9.04143503e+01 | -2.38620425e+02 2.99752476e+02 -9.04143503e+01
15 -5.99341236e+01 -5.18094026e+01 -5.18759317e+01 | -5.99341236e+01 -5.18094026e+01 -5.18759317e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = S (Configuration in file "config-S.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -83.95753484840506
V(r_1+c,...,r_N+c) = -83.95753484840506
V(r_1,...,r_N) = -83.95753484840506
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -4.47574483e+00 -4.55408795e+00 -3.89568760e+00 | -4.47574483e+00 -4.55408795e+00 -3.89568760e+00
1 -4.08644453e+00 -1.40701711e+00 -5.14264872e+00 | -4.08644453e+00 -1.40701711e+00 -5.14264872e+00
2 2.75910313e+00 -5.26196594e+00 -5.85721152e+00 | 2.75910313e+00 -5.26196594e+00 -5.85721152e+00
3 1.13103939e+01 -2.53893104e+00 -3.69368498e+00 | 1.13103939e+01 -2.53893104e+00 -3.69368498e+00
4 -4.45386995e+00 1.95830963e+00 -4.60652285e+00 | -4.45386995e+00 1.95830963e+00 -4.60652285e+00
5 -1.73106508e+00 8.42764986e+00 -3.05000638e+00 | -1.73106508e+00 8.42764986e+00 -3.05000638e+00
6 8.20305742e-01 2.16693624e+00 -1.07941000e+01 | 8.20305742e-01 2.16693624e+00 -1.07941000e+01
7 6.82343417e+00 7.68272817e+00 -1.21221813e+00 | 6.82343417e+00 7.68272817e+00 -1.21221813e+00
8 -6.80813153e+00 -6.62949059e+00 1.74183609e+00 | -6.80813153e+00 -6.62949059e+00 1.74183609e+00
9 -2.07375246e+00 -2.65732722e+00 1.28012335e+01 | -2.07375246e+00 -2.65732722e+00 1.28012335e+01
10 2.50878961e+00 -1.29316735e+01 2.31416715e+00 | 2.50878961e+00 -1.29316735e+01 2.31416715e+00
11 7.37587040e+00 -2.15399699e+00 7.81278401e+00 | 7.37587040e+00 -2.15399699e+00 7.81278401e+00
12 -1.20756731e+01 2.29122367e+00 2.22478933e+00 | -1.20756731e+01 2.29122367e+00 2.22478933e+00
13 -2.52706903e+00 5.03451223e+00 6.06384043e+00 | -2.52706903e+00 5.03451223e+00 6.06384043e+00
14 2.54331550e+00 6.79879362e+00 2.22875481e+00 | 2.54331550e+00 6.79879362e+00 2.22875481e+00
15 4.09053801e+00 3.77433690e+00 3.06467482e+00 | 4.09053801e+00 3.77433690e+00 3.06467482e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Sb (Configuration in file "config-Sb.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 269.00206333505287
V(r_1+c,...,r_N+c) = 269.00206333505287
V(r_1,...,r_N) = 269.00206333505287
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.46158192e+02 5.17730935e+02 5.58111966e+02 | 5.46158192e+02 5.17730935e+02 5.58111966e+02
1 -5.76523760e+02 -4.82227837e+02 -6.02448127e+02 | -5.76523760e+02 -4.82227837e+02 -6.02448127e+02
2 7.92482878e+01 1.26626557e+02 1.21119831e+02 | 7.92482878e+01 1.26626557e+02 1.21119831e+02
3 -2.86933642e+02 8.36463152e+01 -2.61363061e+02 | -2.86933642e+02 8.36463152e+01 -2.61363061e+02
4 4.48011203e+02 5.81634226e+02 4.42692017e+02 | 4.48011203e+02 5.81634226e+02 4.42692017e+02
5 -4.31084312e+02 -6.16100589e+02 -4.27635476e+02 | -4.31084312e+02 -6.16100589e+02 -4.27635476e+02
6 1.57168985e+02 -1.81893647e+02 2.67837311e+02 | 1.57168985e+02 -1.81893647e+02 2.67837311e+02
7 -5.17230703e+01 -7.18647279e+01 1.30771095e+01 | -5.17230703e+01 -7.18647279e+01 1.30771095e+01
8 -9.15156634e-01 -2.02057236e+00 7.29161584e+00 | -9.15156634e-01 -2.02057236e+00 7.29161584e+00
9 7.23193947e+00 -5.09588337e+00 -1.80870080e+01 | 7.23193947e+00 -5.09588337e+00 -1.80870080e+01
10 1.10226703e+02 1.32091880e+02 4.86589556e+01 | 1.10226703e+02 1.32091880e+02 4.86589556e+01
11 -7.95613052e+01 -7.61934606e+01 -9.27495535e+01 | -7.95613052e+01 -7.61934606e+01 -9.27495535e+01
12 -6.43588852e-01 2.47367797e+00 1.21828014e+01 | -6.43588852e-01 2.47367797e+00 1.21828014e+01
13 1.49050760e+00 9.35549998e-01 3.45174394e+00 | 1.49050760e+00 9.35549998e-01 3.45174394e+00
14 1.56155023e+02 8.63752118e+01 4.17880489e+01 | 1.56155023e+02 8.63752118e+01 4.17880489e+01
15 -7.83060045e+01 -9.61176356e+01 -1.13928175e+02 | -7.83060045e+01 -9.61176356e+01 -1.13928175e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Sc (Configuration in file "config-Sc.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 2140.248959903136
V(r_1+c,...,r_N+c) = 2140.248959903136
V(r_1,...,r_N) = 2140.2489599031437
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.07856562e+01 3.92474595e+01 1.22331971e+02 | 3.07856562e+01 3.92474595e+01 1.22331971e+02
1 2.60912041e+03 1.91402358e+03 -1.58288564e+03 | 2.60912041e+03 1.91402358e+03 -1.58288564e+03
2 3.28563551e+01 1.38960539e+02 1.74569574e+02 | 3.28563551e+01 1.38960539e+02 1.74569574e+02
3 -9.33664173e+02 -3.08319091e+02 2.36626409e+02 | -9.33664173e+02 -3.08319091e+02 2.36626409e+02
4 3.27084068e+02 8.05470889e+01 2.37910221e+02 | 3.27084068e+02 8.05470889e+01 2.37910221e+02
5 2.94745551e+02 -9.04099918e+02 -1.56577823e+02 | 2.94745551e+02 -9.04099918e+02 -1.56577823e+02
6 -2.30651956e+03 -1.11085346e+03 2.80470302e+03 | -2.30651956e+03 -1.11085346e+03 2.80470302e+03
7 -6.71325091e+02 -6.41433029e+02 -1.85016389e+02 | -6.71325091e+02 -6.41433029e+02 -1.85016389e+02
8 2.68788183e+02 1.77199693e+02 -8.11541247e+01 | 2.68788183e+02 1.77199693e+02 -8.11541247e+01
9 -1.23309012e+02 1.89307115e+02 -3.36747326e+02 | -1.23309012e+02 1.89307115e+02 -3.36747326e+02
10 3.61258047e+02 7.69433938e+02 -5.28728266e+02 | 3.61258047e+02 7.69433938e+02 -5.28728266e+02
11 -6.35836821e+01 2.01585316e+02 -1.32968297e+02 | -6.35836821e+01 2.01585316e+02 -1.32968297e+02
12 8.92208245e+02 3.79182726e+02 7.20818230e+02 | 8.92208245e+02 3.79182726e+02 7.20818230e+02
13 -3.95803845e+02 -8.52023367e+02 -8.78709375e+02 | -3.95803845e+02 -8.52023367e+02 -8.78709375e+02
14 8.52815106e+02 8.14550929e+02 4.92158449e+02 | 8.52815106e+02 8.14550929e+02 4.92158449e+02
15 -1.17545626e+03 -8.87309518e+02 -9.06330633e+02 | -1.17545626e+03 -8.87309518e+02 -9.06330633e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Se (Configuration in file "config-Se.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -107.5986329972056
V(r_1+c,...,r_N+c) = -107.5986329972056
V(r_1,...,r_N) = -107.59863299720554
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.39510781e+01 2.03592017e+01 1.99339271e+01 | 1.39510781e+01 2.03592017e+01 1.99339271e+01
1 -2.48664997e+01 -3.02665978e+01 -2.55205997e+01 | -2.48664997e+01 -3.02665978e+01 -2.55205997e+01
2 4.36578691e+00 -6.85478846e+00 -7.43653627e+00 | 4.36578691e+00 -6.85478846e+00 -7.43653627e+00
3 1.01418128e+01 -2.93788435e+00 -1.87297815e+00 | 1.01418128e+01 -2.93788435e+00 -1.87297815e+00
4 -8.57354665e+00 3.11380150e+00 -7.59948871e+00 | -8.57354665e+00 3.11380150e+00 -7.59948871e+00
5 4.09545644e+00 6.35872499e+00 3.01279684e+00 | 4.09545644e+00 6.35872499e+00 3.01279684e+00
6 2.67945284e+00 2.73221274e+00 -1.22179020e+01 | 2.67945284e+00 2.73221274e+00 -1.22179020e+01
7 6.93884315e+00 6.36119053e+00 -1.98129068e+00 | 6.93884315e+00 6.36119053e+00 -1.98129068e+00
8 -6.10287675e+00 -6.06288272e+00 2.19111651e+00 | -6.10287675e+00 -6.06288272e+00 2.19111651e+00
9 -1.67445811e+00 -1.23682187e+00 1.04411399e+01 | -1.67445811e+00 -1.23682187e+00 1.04411399e+01
10 4.33554969e+00 -9.90770416e+00 3.55414036e+00 | 4.33554969e+00 -9.90770416e+00 3.55414036e+00
11 6.05068079e+00 -2.52677189e+00 5.94146084e+00 | 6.05068079e+00 -2.52677189e+00 5.94146084e+00
12 -1.05099706e+01 2.18698381e+00 3.85181671e+00 | -1.05099706e+01 2.18698381e+00 3.85181671e+00
13 -4.14042223e+00 6.29069525e+00 6.90129421e+00 | -4.14042223e+00 6.29069525e+00 6.90129421e+00
14 -2.03614734e+00 8.21929618e+00 -3.11026041e+00 | -2.03614734e+00 8.21929618e+00 -3.11026041e+00
15 5.34526057e+00 4.17134454e+00 3.91136350e+00 | 5.34526057e+00 4.17134454e+00 3.91136350e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Sg (Configuration in file "config-Sg.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 15.889584005192457
V(r_1+c,...,r_N+c) = 15.889584005192457
V(r_1,...,r_N) = 15.889584005192457
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 4.82801531e+01 4.09328238e+01 5.40441730e+01 | 4.82801531e+01 4.09328238e+01 5.40441730e+01
1 1.59973599e+02 -2.50160122e+02 1.60915112e+02 | 1.59973599e+02 -2.50160122e+02 1.60915112e+02
2 4.07742062e+01 1.12598244e+02 1.13265722e+02 | 4.07742062e+01 1.12598244e+02 1.13265722e+02
3 -2.19878787e+02 -6.73410670e+00 -1.29990734e+02 | -2.19878787e+02 -6.73410670e+00 -1.29990734e+02
4 1.56661740e+01 3.77133124e+01 2.47209880e+01 | 1.56661740e+01 3.77133124e+01 2.47209880e+01
5 3.39638592e+01 -7.37925794e+01 4.33807307e+01 | 3.39638592e+01 -7.37925794e+01 4.33807307e+01
6 1.10088819e+02 -1.33727902e+02 1.24947313e+02 | 1.10088819e+02 -1.33727902e+02 1.24947313e+02
7 -1.18624520e+02 -1.23608947e+02 9.16795397e+01 | -1.18624520e+02 -1.23608947e+02 9.16795397e+01
8 5.51214244e+01 4.92084442e+01 -3.57819725e+01 | 5.51214244e+01 4.92084442e+01 -3.57819725e+01
9 2.49451889e+02 -5.32610824e+01 -4.08493502e+02 | 2.49451889e+02 -5.32610824e+01 -4.08493502e+02
10 -1.89871872e+02 5.81394176e+02 1.27053466e+02 | -1.89871872e+02 5.81394176e+02 1.27053466e+02
11 -2.28045737e+02 -1.46293418e+02 -1.71396368e+02 | -2.28045737e+02 -1.46293418e+02 -1.71396368e+02
12 9.17530932e+01 -4.24211128e+01 6.23207057e+01 | 9.17530932e+01 -4.24211128e+01 6.23207057e+01
13 9.81389487e+01 -1.65843774e+02 -1.71916270e+02 | 9.81389487e+01 -1.65843774e+02 -1.71916270e+02
14 -1.34511077e+02 1.76535206e+02 1.36912651e+02 | -1.34511077e+02 1.76535206e+02 1.36912651e+02
15 -1.22801745e+01 -2.53916202e+00 -2.16615543e+01 | -1.22801745e+01 -2.53916202e+00 -2.16615543e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Si (Configuration in file "config-Si.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -82.2773371492604
V(r_1+c,...,r_N+c) = -82.2773371492604
V(r_1,...,r_N) = -82.27733714926032
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -4.06164380e+00 -4.16731137e+00 -2.96222719e+00 | -4.06164380e+00 -4.16731137e+00 -2.96222719e+00
1 -2.32744292e+00 -2.02515217e+00 -4.79992798e+00 | -2.32744292e+00 -2.02515217e+00 -4.79992798e+00
2 2.40800077e+00 -6.32357125e+00 -7.20103216e+00 | 2.40800077e+00 -6.32357125e+00 -7.20103216e+00
3 9.83097048e+00 -6.11408751e-01 -1.96455657e+00 | 9.83097048e+00 -6.11408751e-01 -1.96455657e+00
4 -7.35948345e+00 1.58397902e+00 -5.94027548e+00 | -7.35948345e+00 1.58397902e+00 -5.94027548e+00
5 1.43816792e+00 7.72551155e+00 -3.91472186e+00 | 1.43816792e+00 7.72551155e+00 -3.91472186e+00
6 -2.77128686e-01 5.27497279e+00 -6.40427723e+00 | -2.77128686e-01 5.27497279e+00 -6.40427723e+00
7 3.89646531e+00 4.05286469e+00 -1.12682363e+00 | 3.89646531e+00 4.05286469e+00 -1.12682363e+00
8 2.89267381e+01 3.43935442e+01 3.15446075e+01 | 2.89267381e+01 3.43935442e+01 3.15446075e+01
9 -2.78535680e+01 -3.16278044e+01 -2.56784861e+01 | -2.78535680e+01 -3.16278044e+01 -2.56784861e+01
10 4.70260529e+00 -1.10031650e+01 2.92077760e+00 | 4.70260529e+00 -1.10031650e+01 2.92077760e+00
11 5.13733023e+00 -2.28526032e+00 4.75028890e+00 | 5.13733023e+00 -2.28526032e+00 4.75028890e+00
12 -1.04387633e+01 2.54481829e+00 3.14357587e+00 | -1.04387633e+01 2.54481829e+00 3.14357587e+00
13 9.22881208e+00 -1.20122985e+01 -8.38732857e+00 | 9.22881208e+00 -1.20122985e+01 -8.38732857e+00
14 -1.84933213e+01 9.48028597e+00 2.33065412e+01 | -1.84933213e+01 9.48028597e+00 2.33065412e+01
15 5.24226125e+00 4.99999520e+00 2.71386567e+00 | 5.24226125e+00 4.99999520e+00 2.71386567e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Sm (Configuration in file "config-Sm.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 4281.675332534317
V(r_1+c,...,r_N+c) = 4281.675332534317
V(r_1,...,r_N) = 4281.675332534317
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.05330120e+01 4.40238340e+01 5.57549070e+01 | 5.05330120e+01 4.40238340e+01 5.57549070e+01
1 1.78340463e+03 1.16913498e+03 9.58280246e+02 | 1.78340463e+03 1.16913498e+03 9.58280246e+02
2 -3.35202819e+02 9.24692792e+02 1.09336044e+03 | -3.35202819e+02 9.24692792e+02 1.09336044e+03
3 -1.37426720e+03 -6.14385582e+02 5.84411566e+02 | -1.37426720e+03 -6.14385582e+02 5.84411566e+02
4 1.38094248e+03 1.07798156e+03 1.91311371e+03 | 1.38094248e+03 1.07798156e+03 1.91311371e+03
5 -5.29647660e+02 -2.60664547e+03 -3.45337479e+02 | -5.29647660e+02 -2.60664547e+03 -3.45337479e+02
6 1.60368301e+03 1.73941252e+03 3.07066589e+03 | 1.60368301e+03 1.73941252e+03 3.07066589e+03
7 -2.60454060e+03 -2.64912165e+03 -1.81646025e+03 | -2.60454060e+03 -2.64912165e+03 -1.81646025e+03
8 4.64958972e+02 5.06429868e+02 -1.61886589e+02 | 4.64958972e+02 5.06429868e+02 -1.61886589e+02
9 -7.12291131e+01 2.24877181e+02 -5.94341692e+02 | -7.12291131e+01 2.24877181e+02 -5.94341692e+02
10 9.54436702e+02 1.72005583e+03 -2.69525860e+02 | 9.54436702e+02 1.72005583e+03 -2.69525860e+02
11 -7.20956170e+02 -4.34192511e+02 -1.12146144e+03 | -7.20956170e+02 -4.34192511e+02 -1.12146144e+03
12 1.50552802e+03 9.18264840e+02 2.18420092e+02 | 1.50552802e+03 9.18264840e+02 2.18420092e+02
13 -5.71199292e+02 -1.06383576e+03 -9.19428269e+02 | -5.71199292e+02 -1.06383576e+03 -9.19428269e+02
14 -1.36897326e+03 -7.94954281e+02 -2.40165379e+03 | -1.36897326e+03 -7.94954281e+02 -2.40165379e+03
15 -1.67470729e+02 -1.61738150e+02 -2.63911480e+02 | -1.67470729e+02 -1.61738150e+02 -2.63911480e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Sn (Configuration in file "config-Sn.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.527843606188665
V(r_1+c,...,r_N+c) = -0.527843606188665
V(r_1,...,r_N) = -0.527843606188665
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 8.59202849e+01 5.75690655e+01 4.08328442e+01 | 8.59202849e+01 5.75690655e+01 4.08328442e+01
1 -5.51457166e+01 -1.07980363e+02 -4.30765733e+01 | -5.51457166e+01 -1.07980363e+02 -4.30765733e+01
2 -9.24280228e+01 2.75236292e+01 2.30964124e+01 | -9.24280228e+01 2.75236292e+01 2.30964124e+01
3 -4.51558141e+01 5.11073228e+01 7.08163933e+00 | -4.51558141e+01 5.11073228e+01 7.08163933e+00
4 2.27792696e+01 -2.00903166e+01 1.73199128e+01 | 2.27792696e+01 -2.00903166e+01 1.73199128e+01
5 3.75115130e+01 -2.88029939e+01 9.77805713e+00 | 3.75115130e+01 -2.88029939e+01 9.77805713e+00
6 5.85413756e+01 4.53462576e+01 8.67886074e+01 | 5.85413756e+01 4.53462576e+01 8.67886074e+01
7 -1.18185077e+02 -1.18772300e+02 2.28522633e+01 | -1.18185077e+02 -1.18772300e+02 2.28522633e+01
8 3.07388732e+01 3.49884374e+01 -4.62972101e+01 | 3.07388732e+01 3.49884374e+01 -4.62972101e+01
9 3.25852314e+01 -3.19797672e+00 -2.12190651e+01 | 3.25852314e+01 -3.19797672e+00 -2.12190651e+01
10 6.32774876e-01 2.05127947e+01 1.11102289e+01 | 6.32774876e-01 2.05127947e+01 1.11102289e+01
11 -1.48685826e+01 -3.54152653e+00 -2.62473872e+00 | -1.48685826e+01 -3.54152653e+00 -2.62473872e+00
12 3.48027040e+01 4.03798848e+01 3.46253943e+01 | 3.48027040e+01 4.03798848e+01 3.46253943e+01
13 -4.25616668e+01 -3.41459803e+01 -2.84822955e+01 | -4.25616668e+01 -3.41459803e+01 -2.84822955e+01
14 6.85596330e+01 4.24596024e+01 -1.07554784e+02 | 6.85596330e+01 4.24596024e+01 -1.07554784e+02
15 -3.72677935e+00 -3.35553733e+00 -4.23069257e+00 | -3.72677935e+00 -3.35553733e+00 -4.23069257e+00
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Sr (Configuration in file "config-Sr.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 655.0351848647357
V(r_1+c,...,r_N+c) = 655.0351848647357
V(r_1,...,r_N) = 655.0351848647357
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.25650826e+01 8.67102770e+01 7.16206447e+01 | 3.25650826e+01 8.67102770e+01 7.16206447e+01
1 -2.69394065e+02 -4.24515448e+01 1.66256990e+01 | -2.69394065e+02 -4.24515448e+01 1.66256990e+01
2 5.33951930e+01 1.18608784e+02 1.03751372e+02 | 5.33951930e+01 1.18608784e+02 1.03751372e+02
3 -4.02056193e+02 1.55136090e+02 2.67037879e+02 | -4.02056193e+02 1.55136090e+02 2.67037879e+02
4 2.00608424e+02 -1.38531370e+02 1.80009405e+02 | 2.00608424e+02 -1.38531370e+02 1.80009405e+02
5 5.68327332e+01 -9.45685961e+01 4.36203271e+01 | 5.68327332e+01 -9.45685961e+01 4.36203271e+01
6 -8.89765152e+01 -5.50510155e+01 1.32029436e+02 | -8.89765152e+01 -5.50510155e+01 1.32029436e+02
7 -8.25917701e+01 -1.09814869e+02 9.25968155e+01 | -8.25917701e+01 -1.09814869e+02 9.25968155e+01
8 2.20855971e+02 3.10517429e+02 -1.82258861e+02 | 2.20855971e+02 3.10517429e+02 -1.82258861e+02
9 7.78438240e+01 -1.24961808e+01 -1.16002797e+02 | 7.78438240e+01 -1.24961808e+01 -1.16002797e+02
10 -4.99584318e+00 1.48748126e+02 1.21031781e+01 | -4.99584318e+00 1.48748126e+02 1.21031781e+01
11 -4.23336452e+02 3.07105245e+02 -5.24066136e+02 | -4.23336452e+02 3.07105245e+02 -5.24066136e+02
12 1.18708078e+02 -6.24016798e+01 -4.21615555e+01 | 1.18708078e+02 -6.24016798e+01 -4.21615555e+01
13 -1.75436801e+01 -4.08488425e+01 -5.94289960e+01 | -1.75436801e+01 -4.08488425e+01 -5.94289960e+01
14 5.69584142e+02 -4.95127915e+02 5.92578981e+01 | 5.69584142e+02 -4.95127915e+02 5.92578981e+01
15 -4.14989305e+01 -7.55339377e+01 -5.47343080e+01 | -4.14989305e+01 -7.55339377e+01 -5.47343080e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 4687.729066496134
V(r_1+c,...,r_N+c) = 4687.729066496134
V(r_1,...,r_N) = 4687.7290664961265
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.98877374e+02 2.89923878e+02 2.30159305e+02 | 5.98877374e+02 2.89923878e+02 2.30159305e+02
1 -1.33464024e+03 1.70834378e+03 1.38982095e+03 | -1.33464024e+03 1.70834378e+03 1.38982095e+03
2 -3.89851937e+02 1.59846300e+02 1.30513999e+02 | -3.89851937e+02 1.59846300e+02 1.30513999e+02
3 -1.64567254e+03 -9.81775756e+02 1.41885062e+03 | -1.64567254e+03 -9.81775756e+02 1.41885062e+03
4 2.24572499e+03 1.45315177e+03 2.15378723e+03 | 2.24572499e+03 1.45315177e+03 2.15378723e+03
5 -1.94413793e+03 -2.72147909e+03 -1.15003804e+03 | -1.94413793e+03 -2.72147909e+03 -1.15003804e+03
6 2.11161312e+03 2.18400197e+03 3.08710219e+03 | 2.11161312e+03 2.18400197e+03 3.08710219e+03
7 -2.41820230e+03 -2.41650861e+03 -2.61722660e+03 | -2.41820230e+03 -2.41650861e+03 -2.61722660e+03
8 2.89998240e+02 2.86390260e+02 4.97195580e+01 | 2.89998240e+02 2.86390260e+02 4.97195580e+01
9 3.13318338e+03 3.45556491e+03 -3.97585626e+03 | 3.13318338e+03 3.45556491e+03 -3.97585626e+03
10 9.66781120e+02 2.02971950e+03 -9.42167870e+02 | 9.66781120e+02 2.02971950e+03 -9.42167870e+02
11 -6.09559551e+02 3.08099968e+02 -5.71187989e+02 | -6.09559551e+02 3.08099968e+02 -5.71187989e+02
12 2.60622866e+03 -8.07755106e+02 -1.04365620e+03 | 2.60622866e+03 -8.07755106e+02 -1.04365620e+03
13 1.39117896e+01 -7.87445765e+02 -6.39113928e+02 | 1.39117896e+01 -7.87445765e+02 -6.39113928e+02
14 -2.46985666e+03 -3.06912420e+03 3.48042612e+03 | -2.46985666e+03 -3.06912420e+03 3.48042612e+03
15 -1.15439752e+03 -1.09095381e+03 -1.00113307e+03 | -1.15439752e+03 -1.09095381e+03 -1.00113307e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Tb (Configuration in file "config-Tb.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 6885.173067455579
V(r_1+c,...,r_N+c) = 6885.173067455579
V(r_1,...,r_N) = 6885.173067455572
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 8.49533391e+02 8.45864055e+02 1.15665896e+03 | 8.49533391e+02 8.45864055e+02 1.15665896e+03
1 4.00274990e+03 1.27424714e+03 -2.43191314e+03 | 4.00274990e+03 1.27424714e+03 -2.43191314e+03
2 -4.74198882e+02 7.66605036e+02 1.21550180e+03 | -4.74198882e+02 7.66605036e+02 1.21550180e+03
3 -1.39009917e+03 -8.09074840e+01 2.99609263e+02 | -1.39009917e+03 -8.09074840e+01 2.99609263e+02
4 5.58553663e+02 -1.71631927e+02 5.15300214e+02 | 5.58553663e+02 -1.71631927e+02 5.15300214e+02
5 -8.35313566e+02 -2.15398585e+03 1.60659662e+03 | -8.35313566e+02 -2.15398585e+03 1.60659662e+03
6 -4.75585999e+03 -5.12908961e+03 5.61231208e+03 | -4.75585999e+03 -5.12908961e+03 5.61231208e+03
7 -7.70129027e+02 -9.45625224e+02 7.01023983e+02 | -7.70129027e+02 -9.45625224e+02 7.01023983e+02
8 3.07218747e+03 2.06329051e+03 -1.74122147e+03 | 3.07218747e+03 2.06329051e+03 -1.74122147e+03
9 -4.62988240e+02 3.14628558e+02 -1.23619978e+03 | -4.62988240e+02 3.14628558e+02 -1.23619978e+03
10 -1.71593398e+03 2.58542464e+03 -2.28814536e+03 | -1.71593398e+03 2.58542464e+03 -2.28814536e+03
11 -1.44139664e+03 1.61992752e+03 -1.91751491e+03 | -1.44139664e+03 1.61992752e+03 -1.91751491e+03
12 2.37907770e+03 1.07199889e+03 -8.54837337e+02 | 2.37907770e+03 1.07199889e+03 -8.54837337e+02
13 1.56369870e+02 -8.61401663e+02 -9.00977431e+02 | 1.56369870e+02 -8.61401663e+02 -9.00977431e+02
14 2.16398893e+03 2.76114316e+02 1.71014600e+03 | 2.16398893e+03 2.76114316e+02 1.71014600e+03
15 -1.33654143e+03 -1.47545891e+03 -1.44633951e+03 | -1.33654143e+03 -1.47545891e+03 -1.44633951e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Tc (Configuration in file "config-Tc.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 121.0353245706701
V(r_1+c,...,r_N+c) = 121.0353245706701
V(r_1,...,r_N) = 121.03532457067111
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.10212836e+01 7.98703138e+00 1.06782411e+01 | 1.10212836e+01 7.98703138e+00 1.06782411e+01
1 3.16951704e+02 4.64981600e+02 -1.71259717e+02 | 3.16951704e+02 4.64981600e+02 -1.71259717e+02
2 2.13175005e+02 1.89087027e+02 2.14097535e+02 | 2.13175005e+02 1.89087027e+02 2.14097535e+02
3 -3.28098021e+02 -2.36561812e+02 -1.06101853e+02 | -3.28098021e+02 -2.36561812e+02 -1.06101853e+02
4 1.79864393e+02 1.22521710e+02 1.55499722e+02 | 1.79864393e+02 1.22521710e+02 1.55499722e+02
5 -1.14599834e+02 -2.12085964e+02 -1.65623786e+02 | -1.14599834e+02 -2.12085964e+02 -1.65623786e+02
6 -2.97749515e+02 -2.35759484e+02 4.22217979e+02 | -2.97749515e+02 -2.35759484e+02 4.22217979e+02
7 -1.43950340e+01 -1.04589570e+01 -9.75067759e+00 | -1.43950340e+01 -1.04589570e+01 -9.75067759e+00
8 3.75060491e+01 4.06290974e+01 3.49707443e+01 | 3.75060491e+01 4.06290974e+01 3.49707443e+01
9 -2.41930132e+01 -3.51178848e+01 -4.79756252e+01 | -2.41930132e+01 -3.51178848e+01 -4.79756252e+01
10 7.84777344e+01 1.12913807e+02 -9.99806718e+01 | 7.84777344e+01 1.12913807e+02 -9.99806718e+01
11 -1.38182250e+01 -1.20581783e+01 -1.21673119e+01 | -1.38182250e+01 -1.20581783e+01 -1.21673119e+01
12 1.10870131e+02 -6.87617717e+01 -9.87525665e+01 | 1.10870131e+02 -6.87617717e+01 -9.87525665e+01
13 1.32368131e+01 4.47384326e+00 5.95460799e+00 | 1.32368131e+01 4.47384326e+00 5.95460799e+00
14 -1.16171923e+02 -8.84916529e+01 -7.87534861e+01 | -1.16171923e+02 -8.84916529e+01 -7.87534861e+01
15 -5.20775468e+01 -4.32984122e+01 -5.30531351e+01 | -5.20775468e+01 -4.32984122e+01 -5.30531351e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Te (Configuration in file "config-Te.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 170.74009518476558
V(r_1+c,...,r_N+c) = 170.74009518476558
V(r_1,...,r_N) = 170.74009518476583
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.07579590e+02 7.58266854e+01 8.32773671e+01 | 1.07579590e+02 7.58266854e+01 8.32773671e+01
1 6.05112666e+01 -2.26164521e+02 -2.32835245e+02 | 6.05112666e+01 -2.26164521e+02 -2.32835245e+02
2 -1.58925710e+02 1.25226700e+02 1.53488761e+02 | -1.58925710e+02 1.25226700e+02 1.53488761e+02
3 -2.40705138e+02 1.01296872e+02 1.69289084e+02 | -2.40705138e+02 1.01296872e+02 1.69289084e+02
4 -4.19304566e+00 1.53599557e+00 -4.69963258e+00 | -4.19304566e+00 1.53599557e+00 -4.69963258e+00
5 -5.77677784e+02 -6.51065013e+02 4.94756759e+02 | -5.77677784e+02 -6.51065013e+02 4.94756759e+02
6 7.02920761e+01 5.24505890e+01 8.26504934e+01 | 7.02920761e+01 5.24505890e+01 8.26504934e+01
7 -1.58105635e+02 -1.78961969e+02 5.03885849e+01 | -1.58105635e+02 -1.78961969e+02 5.03885849e+01
8 2.32775554e+00 1.53102252e+00 2.44370820e+00 | 2.32775554e+00 1.53102252e+00 2.44370820e+00
9 2.53792575e+01 1.60191901e+00 -1.42953350e+01 | 2.53792575e+01 1.60191901e+00 -1.42953350e+01
10 4.51931947e+01 7.28909108e+01 -4.25841936e+01 | 4.51931947e+01 7.28909108e+01 -4.25841936e+01
11 -3.40011671e+01 1.34758626e+01 -3.20603512e+01 | -3.40011671e+01 1.34758626e+01 -3.20603512e+01
12 5.66128432e+02 6.62282541e+02 -4.88011020e+02 | 5.66128432e+02 6.62282541e+02 -4.88011020e+02
13 -5.87667398e+00 5.04809201e+00 -1.30334376e-02 | -5.87667398e+00 5.04809201e+00 -1.30334376e-02
14 3.12391457e+02 -4.59883899e+01 -1.83505503e+02 | 3.12391457e+02 -4.59883899e+01 -1.83505503e+02
15 -1.03178752e+01 -1.09872967e+01 -3.82904424e+01 | -1.03178752e+01 -1.09872967e+01 -3.82904424e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Th (Configuration in file "config-Th.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 24061.936423338942
V(r_1+c,...,r_N+c) = 24061.936423338942
V(r_1,...,r_N) = 24061.936423338902
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.98638532e+02 8.26502893e+02 1.07251247e+03 | 3.98638532e+02 8.26502893e+02 1.07251247e+03
1 8.45788515e+03 -1.12385013e+04 1.24997112e+04 | 8.45788515e+03 -1.12385013e+04 1.24997112e+04
2 -8.65786689e+02 2.56399683e+03 4.05135353e+03 | -8.65786689e+02 2.56399683e+03 4.05135353e+03
3 -3.93518163e+03 2.67310386e+03 -5.51642296e+00 | -3.93518163e+03 2.67310386e+03 -5.51642296e+00
4 6.92546816e+02 -4.56282156e+02 1.79803017e+03 | 6.92546816e+02 -4.56282156e+02 1.79803017e+03
5 -6.91144262e+02 -2.78757627e+03 1.68604022e+03 | -6.91144262e+02 -2.78757627e+03 1.68604022e+03
6 1.54217070e+03 -6.66868959e+02 3.32332473e+03 | 1.54217070e+03 -6.66868959e+02 3.32332473e+03
7 -3.66825618e+03 -5.01298577e+03 3.27917379e+03 | -3.66825618e+03 -5.01298577e+03 3.27917379e+03
8 4.81085258e+03 3.56553042e+03 -2.76055069e+03 | 4.81085258e+03 3.56553042e+03 -2.76055069e+03
9 1.10091746e+04 6.16433185e+03 -1.20955126e+04 | 1.10091746e+04 6.16433185e+03 -1.20955126e+04
10 -1.14244752e+04 1.33139464e+04 -7.01730364e+03 | -1.14244752e+04 1.33139464e+04 -7.01730364e+03
11 -1.19082128e+04 9.94768480e+03 -1.29498354e+04 | -1.19082128e+04 9.94768480e+03 -1.29498354e+04
12 5.35126450e+03 1.69951642e+03 -6.38661245e+02 | 5.35126450e+03 1.69951642e+03 -6.38661245e+02
13 -8.70995623e+02 -3.07925593e+03 -3.57237359e+03 | -8.70995623e+02 -3.07925593e+03 -3.57237359e+03
14 1.09742463e+04 -2.94140747e+03 2.24295798e+04 | 1.09742463e+04 -2.94140747e+03 2.24295798e+04
15 -9.87272682e+03 -1.45717356e+04 -1.10999724e+04 | -9.87272682e+03 -1.45717356e+04 -1.10999724e+04
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ti (Configuration in file "config-Ti.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 294.5033241279189
V(r_1+c,...,r_N+c) = 294.5033241279189
V(r_1,...,r_N) = 294.50332412791806
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.53256073e+01 2.45123058e+01 2.18512501e+01 | 2.53256073e+01 2.45123058e+01 2.18512501e+01
1 2.03918428e+02 -1.01106723e+02 -2.19937018e+02 | 2.03918428e+02 -1.01106723e+02 -2.19937018e+02
2 -8.80036392e+01 2.49650886e+02 2.35863285e+02 | -8.80036392e+01 2.49650886e+02 2.35863285e+02
3 -2.27915018e+02 -1.77373938e+02 4.23000769e+01 | -2.27915018e+02 -1.77373938e+02 4.23000769e+01
4 1.56840411e+02 7.94780474e+01 1.19396101e+02 | 1.56840411e+02 7.94780474e+01 1.19396101e+02
5 -1.12166507e+02 -1.30741027e+02 -1.10263635e+02 | -1.12166507e+02 -1.30741027e+02 -1.10263635e+02
6 -7.91892465e+01 -9.18960458e+01 9.43958917e+01 | -7.91892465e+01 -9.18960458e+01 9.43958917e+01
7 -1.11577775e+02 -9.56043178e+01 1.10860651e+02 | -1.11577775e+02 -9.56043178e+01 1.10860651e+02
8 2.34195430e+02 1.79566386e+02 1.34415746e+02 | 2.34195430e+02 1.79566386e+02 1.34415746e+02
9 -2.39516731e+02 -1.36836244e+02 -1.83670116e+02 | -2.39516731e+02 -1.36836244e+02 -1.83670116e+02
10 1.10349253e+02 1.59809444e+02 -1.30889738e+02 | 1.10349253e+02 1.59809444e+02 -1.30889738e+02
11 -3.03445532e+01 2.53359520e+01 -3.24683002e+01 | -3.03445532e+01 2.53359520e+01 -3.24683002e+01
12 2.17085328e+02 1.65778302e+02 1.48213226e+02 | 2.17085328e+02 1.65778302e+02 1.48213226e+02
13 -1.49377868e+02 -2.33862563e+02 -1.54922801e+02 | -1.49377868e+02 -2.33862563e+02 -1.54922801e+02
14 1.28733281e+02 1.29011179e+02 -2.58718091e+01 | 1.28733281e+02 1.29011179e+02 -2.58718091e+01
15 -3.83563996e+01 -4.57216438e+01 -4.92728094e+01 | -3.83563996e+01 -4.57216438e+01 -4.92728094e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Tl (Configuration in file "config-Tl.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 18.100406156590306
V(r_1+c,...,r_N+c) = 18.100406156590306
V(r_1,...,r_N) = 18.100406156590306
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.82002217e+01 7.48197240e+00 1.31838142e+01 | 1.82002217e+01 7.48197240e+00 1.31838142e+01
1 4.35263004e+00 -1.47013855e+01 -2.07039215e+01 | 4.35263004e+00 -1.47013855e+01 -2.07039215e+01
2 -1.20216500e+01 1.14003543e+01 7.51514557e+00 | -1.20216500e+01 1.14003543e+01 7.51514557e+00
3 -2.67775118e+01 2.31346125e+01 2.09496151e+01 | -2.67775118e+01 2.31346125e+01 2.09496151e+01
4 2.91726336e+00 3.91481465e+00 3.75955493e+00 | 2.91726336e+00 3.91481465e+00 3.75955493e+00
5 -9.58900253e+00 -1.31151853e+01 3.64677673e+00 | -9.58900253e+00 -1.31151853e+01 3.64677673e+00
6 2.12541360e+01 1.96084771e+01 3.27314607e+01 | 2.12541360e+01 1.96084771e+01 3.27314607e+01
7 -2.13017196e+01 -3.02943094e+01 -1.78067193e+01 | -2.13017196e+01 -3.02943094e+01 -1.78067193e+01
8 -2.11806045e-01 -6.73368541e-02 4.57175224e-01 | -2.11806045e-01 -6.73368541e-02 4.57175224e-01
9 -1.51284657e+01 2.35102485e+01 -2.10847797e+01 | -1.51284657e+01 2.35102485e+01 -2.10847797e+01
10 1.93899099e+00 4.78148595e+00 -1.96204402e+00 | 1.93899099e+00 4.78148595e+00 -1.96204402e+00
11 -4.06664011e+01 3.50538762e+01 -4.74957898e+01 | -4.06664011e+01 3.50538762e+01 -4.74957898e+01
12 4.84307384e+01 1.83197181e+01 4.16111894e+01 | 4.84307384e+01 1.83197181e+01 4.16111894e+01
13 -2.41543885e+01 -3.17716424e+01 -3.04089827e+01 | -2.41543885e+01 -3.17716424e+01 -3.04089827e+01
14 6.19038939e+01 -4.35874959e+01 2.83798541e+01 | 6.19038939e+01 -4.35874959e+01 2.83798541e+01
15 -9.14692900e+00 -1.36682043e+01 -1.27723490e+01 | -9.14692900e+00 -1.36682043e+01 -1.27723490e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Tm (Configuration in file "config-Tm.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 1632.6653805504704
V(r_1+c,...,r_N+c) = 1632.6653805504704
V(r_1,...,r_N) = 1632.6653805504704
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.09481839e+02 5.54281808e+02 3.16483715e+02 | 3.09481839e+02 5.54281808e+02 3.16483715e+02
1 -5.50207548e+02 -6.07323821e+02 6.57106074e+02 | -5.50207548e+02 -6.07323821e+02 6.57106074e+02
2 5.76171607e+02 1.21981641e+03 1.05184161e+03 | 5.76171607e+02 1.21981641e+03 1.05184161e+03
3 -1.25092713e+03 -5.62738643e+02 -6.54536331e+02 | -1.25092713e+03 -5.62738643e+02 -6.54536331e+02
4 1.56266664e+02 -3.79961681e+02 1.53905915e+02 | 1.56266664e+02 -3.79961681e+02 1.53905915e+02
5 -2.09222323e+01 -1.84760362e+02 5.91005267e+00 | -2.09222323e+01 -1.84760362e+02 5.91005267e+00
6 1.55463805e+02 -2.74698801e+02 3.41151414e+02 | 1.55463805e+02 -2.74698801e+02 3.41151414e+02
7 -1.51915209e+02 -1.80384594e+02 -6.06564167e+01 | -1.51915209e+02 -1.80384594e+02 -6.06564167e+01
8 1.14365730e+03 1.11422299e+03 -6.20035738e+02 | 1.14365730e+03 1.11422299e+03 -6.20035738e+02
9 -3.50150099e+02 9.52008034e+01 -6.21450294e+02 | -3.50150099e+02 9.52008034e+01 -6.21450294e+02
10 -1.15813037e+02 2.73327880e+02 -1.49697692e+02 | -1.15813037e+02 2.73327880e+02 -1.49697692e+02
11 -1.75480741e+02 1.06772829e+02 -1.86329899e+02 | -1.75480741e+02 1.06772829e+02 -1.86329899e+02
12 5.04792640e+02 -4.62147029e+02 1.22608357e+02 | 5.04792640e+02 -4.62147029e+02 1.22608357e+02
13 -4.62463902e+01 -2.03418978e+02 -1.84025762e+02 | -4.62463902e+01 -2.03418978e+02 -1.84025762e+02
14 -1.09918031e+02 -4.10632025e+02 -1.31384055e+02 | -1.09918031e+02 -4.10632025e+02 -1.31384055e+02
15 -7.42534394e+01 -9.75567921e+01 -4.08909515e+01 | -7.42534394e+01 -9.75567921e+01 -4.08909515e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ts (Configuration in file "config-Ts.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 1097.4510229537202
V(r_1+c,...,r_N+c) = 1097.4510229537202
V(r_1,...,r_N) = 1097.4510229537202
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 4.65766830e+02 4.72447316e+02 3.21106461e+02 | 4.65766830e+02 4.72447316e+02 3.21106461e+02
1 -6.25658826e+01 -7.55800267e+02 -4.74247657e+02 | -6.25658826e+01 -7.55800267e+02 -4.74247657e+02
2 -2.59596973e+02 4.44249876e+02 4.81429792e+02 | -2.59596973e+02 4.44249876e+02 4.81429792e+02
3 -2.13858844e+02 2.20817838e+01 -1.47674772e+02 | -2.13858844e+02 2.20817838e+01 -1.47674772e+02
4 1.45472172e+02 -1.57088368e+02 1.53217254e+02 | 1.45472172e+02 -1.57088368e+02 1.53217254e+02
5 -1.03149222e+03 -1.19488820e+03 1.22730547e+03 | -1.03149222e+03 -1.19488820e+03 1.22730547e+03
6 8.69015126e+01 -7.04982519e+01 1.47703212e+02 | 8.69015126e+01 -7.04982519e+01 1.47703212e+02
7 -5.02076649e+01 -6.93101825e+01 -3.24362216e+01 | -5.02076649e+01 -6.93101825e+01 -3.24362216e+01
8 1.86853881e+02 1.51932970e+02 2.91970854e+01 | 1.86853881e+02 1.51932970e+02 2.91970854e+01
9 6.71870039e+02 5.12502782e+02 -1.02088301e+03 | 6.71870039e+02 5.12502782e+02 -1.02088301e+03
10 -2.89029355e+02 3.81739206e+02 -1.23763658e+02 | -2.89029355e+02 3.81739206e+02 -1.23763658e+02
11 -5.49983840e+01 1.63475511e+01 -4.93463206e+01 | -5.49983840e+01 1.63475511e+01 -4.93463206e+01
12 1.29015263e+03 1.03035209e+03 -1.00543558e+03 | 1.29015263e+03 1.03035209e+03 -1.00543558e+03
13 2.39489749e+01 -2.41748609e+02 -1.96083379e+02 | 2.39489749e+01 -2.41748609e+02 -1.96083379e+02
14 -8.95214457e+02 -5.28155530e+02 7.06088738e+02 | -8.95214457e+02 -5.28155530e+02 7.06088738e+02
15 -1.40022583e+01 -1.41641686e+01 -1.61774126e+01 | -1.40022583e+01 -1.41641686e+01 -1.61774126e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 9086.182195147074
V(r_1+c,...,r_N+c) = 9086.182195147074
V(r_1,...,r_N) = 9086.182195147077
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 3.19649742e+03 3.10507247e+03 2.32692726e+03 | 3.19649742e+03 3.10507247e+03 2.32692726e+03
1 3.46417281e+03 -5.22277841e+03 -8.82109301e+03 | 3.46417281e+03 -5.22277841e+03 -8.82109301e+03
2 -5.82745569e+03 6.10504553e+03 6.86485939e+03 | -5.82745569e+03 6.10504553e+03 6.86485939e+03
3 -3.85914045e+03 1.50093980e+03 -1.06115258e+03 | -3.85914045e+03 1.50093980e+03 -1.06115258e+03
4 1.89680469e+03 -1.69376983e+03 1.91942528e+03 | 1.89680469e+03 -1.69376983e+03 1.91942528e+03
5 6.74608553e+02 -2.08007875e+03 1.12198781e+03 | 6.74608553e+02 -2.08007875e+03 1.12198781e+03
6 1.38352781e+03 -2.05044992e+03 2.99986563e+03 | 1.38352781e+03 -2.05044992e+03 2.99986563e+03
7 -9.62030015e+02 -1.15497146e+03 1.13384420e+03 | -9.62030015e+02 -1.15497146e+03 1.13384420e+03
8 1.30383310e+03 1.67211149e+03 4.72306728e+02 | 1.30383310e+03 1.67211149e+03 4.72306728e+02
9 -6.26387924e+03 3.89244409e+03 -6.59308739e+03 | -6.26387924e+03 3.89244409e+03 -6.59308739e+03
10 -4.52657705e+02 8.14987403e+02 -2.91821271e+02 | -4.52657705e+02 8.14987403e+02 -2.91821271e+02
11 -3.89754771e+02 6.63796052e+01 -3.79322331e+02 | -3.89754771e+02 6.63796052e+01 -3.79322331e+02
12 7.29658497e+03 -3.48515010e+03 5.01247130e+03 | 7.29658497e+03 -3.48515010e+03 5.01247130e+03
13 -5.90990540e+02 -1.41956932e+03 -1.16104618e+03 | -5.90990540e+02 -1.41956932e+03 -1.16104618e+03
14 -6.18316445e+02 2.15120627e+02 -2.43758729e+03 | -6.18316445e+02 2.15120627e+02 -2.43758729e+03
15 -2.51804489e+02 -2.65333221e+02 -1.10657754e+03 | -2.51804489e+02 -2.65333221e+02 -1.10657754e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = V (Configuration in file "config-V.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 1177.96391687714
V(r_1+c,...,r_N+c) = 1177.96391687714
V(r_1,...,r_N) = 1177.96391687714
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.44702299e+02 1.63436198e+02 1.13876799e+02 | 1.44702299e+02 1.63436198e+02 1.13876799e+02
1 1.95585206e+02 5.25132518e+02 -6.82733517e+02 | 1.95585206e+02 5.25132518e+02 -6.82733517e+02
2 2.51712918e+02 5.34133992e+02 4.35182047e+02 | 2.51712918e+02 5.34133992e+02 4.35182047e+02
3 -1.15819389e+03 1.77943013e+02 2.07592848e+02 | -1.15819389e+03 1.77943013e+02 2.07592848e+02
4 3.69425505e+02 -7.44124346e+01 2.89469817e+02 | 3.69425505e+02 -7.44124346e+01 2.89469817e+02
5 -5.69434124e+01 -2.80170403e+02 -7.19464431e+01 | -5.69434124e+01 -2.80170403e+02 -7.19464431e+01
6 -2.98515362e+02 -5.47456854e+02 7.24223713e+02 | -2.98515362e+02 -5.47456854e+02 7.24223713e+02
7 -2.81703187e+02 -4.24734175e+02 2.65473602e+02 | -2.81703187e+02 -4.24734175e+02 2.65473602e+02
8 2.41414898e+02 2.36633236e+02 1.58389264e+02 | 2.41414898e+02 2.36633236e+02 1.58389264e+02
9 -8.00636634e+02 4.86886664e+02 -7.19700418e+02 | -8.00636634e+02 4.86886664e+02 -7.19700418e+02
10 8.40268126e+02 1.26939851e+03 8.14901865e+02 | 8.40268126e+02 1.26939851e+03 8.14901865e+02
11 -8.44159780e+02 -9.50085694e+02 -1.10675978e+03 | -8.44159780e+02 -9.50085694e+02 -1.10675978e+03
12 7.09560761e+02 -6.85360951e+02 5.16938862e+02 | 7.09560761e+02 -6.85360951e+02 5.16938862e+02
13 -7.84749874e+00 -5.69920642e+01 -6.37823295e+01 | -7.84749874e+00 -5.69920642e+01 -6.37823295e+01
14 7.80172287e+02 -3.11842924e+02 -7.53990163e+02 | 7.80172287e+02 -3.11842924e+02 -7.53990163e+02
15 -8.48422371e+01 -6.25086322e+01 -1.27136163e+02 | -8.48422371e+01 -6.25086322e+01 -1.27136163e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 13711.728579182607
V(r_1+c,...,r_N+c) = 13711.728579182607
V(r_1,...,r_N) = 13711.728579182549
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 5.96764854e+03 5.67897085e+03 4.55881159e+03 | 5.96764854e+03 5.67897085e+03 4.55881159e+03
1 -1.23563918e+04 -2.07619330e+03 -6.31364038e+03 | -1.23563918e+04 -2.07619330e+03 -6.31364038e+03
2 -1.14971453e+02 4.44290286e+02 4.54402438e+02 | -1.14971453e+02 4.44290286e+02 4.54402438e+02
3 -2.12463800e+03 1.99938265e+03 1.26575868e+03 | -2.12463800e+03 1.99938265e+03 1.26575868e+03
4 4.69445731e+03 -7.09015435e+03 6.36347714e+03 | 4.69445731e+03 -7.09015435e+03 6.36347714e+03
5 1.08058649e+03 -1.26141117e+03 -8.78179365e+02 | 1.08058649e+03 -1.26141117e+03 -8.78179365e+02
6 1.43605545e+04 1.34094721e+04 1.59442994e+04 | 1.43605545e+04 1.34094721e+04 1.59442994e+04
7 -1.52573332e+04 -1.38441240e+04 -1.39380723e+04 | -1.52573332e+04 -1.38441240e+04 -1.39380723e+04
8 2.97618764e+03 4.18372694e+03 -3.81476591e+03 | 2.97618764e+03 4.18372694e+03 -3.81476591e+03
9 6.99381019e+02 -3.09912187e+01 -1.62984146e+03 | 6.99381019e+02 -3.09912187e+01 -1.62984146e+03
10 -5.72698078e+01 9.69836909e+02 3.22462095e+02 | -5.72698078e+01 9.69836909e+02 3.22462095e+02
11 -1.13268507e+04 1.29436291e+04 -1.24251859e+04 | -1.13268507e+04 1.29436291e+04 -1.24251859e+04
12 1.07799301e+03 4.98085682e+02 3.49915355e+02 | 1.07799301e+03 4.98085682e+02 3.49915355e+02
13 -3.27348493e+02 -8.27996544e+02 -8.52438190e+02 | -3.27348493e+02 -8.27996544e+02 -8.52438190e+02
14 1.27410193e+04 -1.21198415e+04 1.32160265e+04 | 1.27410193e+04 -1.21198415e+04 1.32160265e+04
15 -2.03302432e+03 -2.87668251e+03 -2.62302979e+03 | -2.03302432e+03 -2.87668251e+03 -2.62302979e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Xe (Configuration in file "config-Xe.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 0.824985355112674
V(r_1+c,...,r_N+c) = 0.824985355112674
V(r_1,...,r_N) = 0.824985355112674
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 1.61300120e-01 2.94355719e-01 1.09540265e-01 | 1.61300120e-01 2.94355719e-01 1.09540265e-01
1 -2.24860735e+00 3.30584488e+00 -4.18492711e+00 | -2.24860735e+00 3.30584488e+00 -4.18492711e+00
2 3.38768533e-02 1.35645796e-01 1.66420681e-01 | 3.38768533e-02 1.35645796e-01 1.66420681e-01
3 -2.13725872e+00 -1.51423318e+00 1.36816778e+00 | -2.13725872e+00 -1.51423318e+00 1.36816778e+00
4 3.62070668e+00 -2.58653603e+00 2.88512422e+00 | 3.62070668e+00 -2.58653603e+00 2.88512422e+00
5 8.89144001e-01 -9.29885888e-01 7.74468581e-01 | 8.89144001e-01 -9.29885888e-01 7.74468581e-01
6 -1.28902049e+00 -9.35979604e-01 1.29869609e+00 | -1.28902049e+00 -9.35979604e-01 1.29869609e+00
7 -2.07779505e-01 -2.08256039e-01 -3.66424323e-02 | -2.07779505e-01 -2.08256039e-01 -3.66424323e-02
8 2.28832151e-01 9.09341725e-02 8.29780866e-02 | 2.28832151e-01 9.09341725e-02 8.29780866e-02
9 -1.72505813e-01 -3.28928870e-02 -9.49361272e-02 | -1.72505813e-01 -3.28928870e-02 -9.49361272e-02
10 1.85584980e+00 1.49350740e+00 -1.41699804e+00 | 1.85584980e+00 1.49350740e+00 -1.41699804e+00
11 -1.04879377e-02 -1.97982005e-03 -6.96951170e-02 | -1.04879377e-02 -1.97982005e-03 -6.96951170e-02
12 5.09555276e-01 3.36426087e-01 3.59867076e-01 | 5.09555276e-01 3.36426087e-01 3.59867076e-01
13 -7.40932682e-02 -6.37186388e-01 -7.53374782e-01 | -7.40932682e-02 -6.37186388e-01 -7.53374782e-01
14 -8.50213437e-01 1.45273733e+00 -3.15973665e-02 | -8.50213437e-01 1.45273733e+00 -3.15973665e-02
15 -3.09298370e-01 -2.62501543e-01 -4.57091796e-01 | -3.09298370e-01 -2.62501543e-01 -4.57091796e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Y (Configuration in file "config-Y.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 15012.412279187562
V(r_1+c,...,r_N+c) = 15012.412279187562
V(r_1,...,r_N) = 15012.412279187562
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 2.19663740e+03 2.30344316e+03 1.56265065e+03 | 2.19663740e+03 2.30344316e+03 1.56265065e+03
1 1.78943603e+03 -2.21509738e+03 -6.39280141e+03 | 1.78943603e+03 -2.21509738e+03 -6.39280141e+03
2 -4.15952515e+03 6.05805986e+03 4.13093621e+03 | -4.15952515e+03 6.05805986e+03 4.13093621e+03
3 -6.49893553e+03 2.69694508e+03 -1.97576861e+03 | -6.49893553e+03 2.69694508e+03 -1.97576861e+03
4 2.66730731e+03 -2.48785470e+03 1.95142921e+03 | 2.66730731e+03 -2.48785470e+03 1.95142921e+03
5 3.75168163e+03 -4.55854587e+03 3.08814052e+03 | 3.75168163e+03 -4.55854587e+03 3.08814052e+03
6 2.54269906e+03 -3.89824133e+03 5.03478993e+03 | 2.54269906e+03 -3.89824133e+03 5.03478993e+03
7 -5.41436945e+03 -7.02304864e+03 4.03162226e+03 | -5.41436945e+03 -7.02304864e+03 4.03162226e+03
8 1.06945305e+03 7.66525755e+02 3.40248169e+02 | 1.06945305e+03 7.66525755e+02 3.40248169e+02
9 3.29664740e+03 -3.11701849e+03 -4.54942032e+03 | 3.29664740e+03 -3.11701849e+03 -4.54942032e+03
10 -1.94310901e+03 4.93247460e+03 3.78356035e+03 | -1.94310901e+03 4.93247460e+03 3.78356035e+03
11 -5.99747549e+03 4.03236383e+03 -5.77040568e+03 | -5.99747549e+03 4.03236383e+03 -5.77040568e+03
12 7.77934642e+03 5.30946592e+03 4.71372796e+03 | 7.77934642e+03 5.30946592e+03 4.71372796e+03
13 -4.63276079e+03 -5.59850499e+03 -6.49114190e+03 | -4.63276079e+03 -5.59850499e+03 -6.49114190e+03
14 5.61727729e+03 4.91013120e+03 -1.27075148e+03 | 5.61727729e+03 4.91013120e+03 -1.27075148e+03
15 -2.06431014e+03 -2.11109800e+03 -2.18681585e+03 | -2.06431014e+03 -2.11109800e+03 -2.18681585e+03
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Yb (Configuration in file "config-Yb.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 517.36782366243
V(r_1+c,...,r_N+c) = 517.36782366243
V(r_1,...,r_N) = 517.36782366243
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 6.90711655e+01 8.88540526e+01 8.22194250e+01 | 6.90711655e+01 8.88540526e+01 8.22194250e+01
1 -5.40820087e+02 5.56544428e+02 -5.53601731e+02 | -5.40820087e+02 5.56544428e+02 -5.53601731e+02
2 -3.03026254e+01 3.14281202e+01 2.58159171e+01 | -3.03026254e+01 3.14281202e+01 2.58159171e+01
3 -6.88439036e+01 3.77755404e+01 2.29338315e+01 | -6.88439036e+01 3.77755404e+01 2.29338315e+01
4 5.92870475e+02 -6.26339545e+02 6.29009008e+02 | 5.92870475e+02 -6.26339545e+02 6.29009008e+02
5 1.77262341e+02 -2.42921217e+02 1.32296226e+02 | 1.77262341e+02 -2.42921217e+02 1.32296226e+02
6 -4.21571160e+01 -8.53633068e+00 8.65277120e+01 | -4.21571160e+01 -8.53633068e+00 8.65277120e+01
7 -9.06697249e+01 -1.02236711e+02 2.74476431e+01 | -9.06697249e+01 -1.02236711e+02 2.74476431e+01
8 9.31945173e+01 1.20159295e+02 -9.45957535e+01 | 9.31945173e+01 1.20159295e+02 -9.45957535e+01
9 -5.66161854e+01 5.73088995e+01 -9.94368540e+01 | -5.66161854e+01 5.73088995e+01 -9.94368540e+01
10 9.00594787e+01 1.38290489e+02 8.13191287e+01 | 9.00594787e+01 1.38290489e+02 8.13191287e+01
11 -1.10875289e+02 -8.30003902e+01 -1.00162483e+02 | -1.10875289e+02 -8.30003902e+01 -1.00162483e+02
12 1.17341594e+02 -5.75839125e+01 4.44508300e+01 | 1.17341594e+02 -5.75839125e+01 4.44508300e+01
13 4.75308480e+01 -1.08870047e+02 -1.52993614e+02 | 4.75308480e+01 -1.08870047e+02 -1.52993614e+02
14 -2.05397930e+02 2.13827821e+02 -1.20270782e+02 | -2.05397930e+02 2.13827821e+02 -1.20270782e+02
15 -4.16475579e+01 -1.47004915e+01 -1.09585028e+01 | -4.16475579e+01 -1.47004915e+01 -1.09585028e+01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Zn (Configuration in file "config-Zn.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -6.584188944162326
V(r_1+c,...,r_N+c) = -6.584188944162326
V(r_1,...,r_N) = -6.584188944162328
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.33408055e-01 -2.50989170e-01 -2.64142359e-01 | -2.33408055e-01 -2.50989170e-01 -2.64142359e-01
1 -1.34738968e+00 -3.43491786e-01 1.26077880e+00 | -1.34738968e+00 -3.43491786e-01 1.26077880e+00
2 2.19371936e-01 -4.00488345e-01 -3.91748209e-01 | 2.19371936e-01 -4.00488345e-01 -3.91748209e-01
3 1.64300460e-01 8.99412780e-02 -1.22188149e-01 | 1.64300460e-01 8.99412780e-02 -1.22188149e-01
4 -4.16366966e-01 1.83344109e-01 -4.69451882e-01 | -4.16366966e-01 1.83344109e-01 -4.69451882e-01
5 5.98141195e-01 -5.11923006e-01 -8.01372829e-01 | 5.98141195e-01 -5.11923006e-01 -8.01372829e-01
6 -4.35793569e-01 1.13060884e+00 3.26660646e-01 | -4.35793569e-01 1.13060884e+00 3.26660646e-01
7 -1.42240485e-01 -2.26709883e-01 2.98860967e-01 | -1.42240485e-01 -2.26709883e-01 2.98860967e-01
8 7.33386907e-01 8.91617600e-01 5.35626413e-02 | 7.33386907e-01 8.91617600e-01 5.35626413e-02
9 -7.32065181e-01 -8.07023985e-01 4.84633195e-02 | -7.32065181e-01 -8.07023985e-01 4.84633195e-02
10 7.15600066e-03 -4.63888820e-01 -2.29857609e-02 | 7.15600066e-03 -4.63888820e-01 -2.29857609e-02
11 3.53584159e-01 -1.56604292e-01 4.13337130e-01 | 3.53584159e-01 -1.56604292e-01 4.13337130e-01
12 1.58170210e-01 -4.88506684e-01 -3.68580515e-01 | 1.58170210e-01 -4.88506684e-01 -3.68580515e-01
13 -1.01846706e-01 4.15530617e-01 3.19272338e-01 | -1.01846706e-01 4.15530617e-01 3.19272338e-01
14 9.63692714e-01 6.66022346e-01 -6.55710898e-01 | 9.63692714e-01 6.66022346e-01 -6.55710898e-01
15 2.11307059e-01 2.72561184e-01 3.75244763e-01 | 2.11307059e-01 2.72561184e-01 3.75244763e-01
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Zr (Configuration in file "config-Zr.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = 7867.01294521997
V(r_1+c,...,r_N+c) = 7867.01294521997
V(r_1,...,r_N) = 7867.01294521997
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 8.13936418e+03 7.33826862e+03 8.29019724e+03 | 8.13936418e+03 7.33826862e+03 8.29019724e+03
1 -6.90718657e+03 -7.19020156e+03 -8.80547065e+03 | -6.90718657e+03 -7.19020156e+03 -8.80547065e+03
2 -1.00238311e+03 1.57288841e+03 1.57675576e+03 | -1.00238311e+03 1.57288841e+03 1.57675576e+03
3 -3.60397455e+03 3.07501919e+03 5.61455224e+02 | -3.60397455e+03 3.07501919e+03 5.61455224e+02
4 1.27193820e+03 5.82113588e+02 1.78843201e+03 | 1.27193820e+03 5.82113588e+02 1.78843201e+03
5 -1.27401203e+03 -2.16744797e+03 -5.45336435e+02 | -1.27401203e+03 -2.16744797e+03 -5.45336435e+02
6 1.29879361e+03 -1.51986899e+03 2.43317605e+03 | 1.29879361e+03 -1.51986899e+03 2.43317605e+03
7 -9.65697679e+02 -1.39629480e+03 -3.93000919e+02 | -9.65697679e+02 -1.39629480e+03 -3.93000919e+02
8 1.81823527e+03 1.72987828e+03 4.28071443e+02 | 1.81823527e+03 1.72987828e+03 4.28071443e+02
9 -6.06617626e+02 8.51534606e+02 -6.16299717e+03 | -6.06617626e+02 8.51534606e+02 -6.16299717e+03
10 -1.83034526e+03 2.89654898e+03 8.92202390e+02 | -1.83034526e+03 2.89654898e+03 8.92202390e+02
11 -4.01639901e+02 1.26658124e+02 -3.84386040e+02 | -4.01639901e+02 1.26658124e+02 -3.84386040e+02
12 4.15418728e+03 -1.78556914e+03 1.90667199e+03 | 4.15418728e+03 -1.78556914e+03 1.90667199e+03
13 -2.84757421e+02 -7.89904172e+02 -7.31613394e+02 | -2.84757421e+02 -7.89904172e+02 -7.31613394e+02
14 3.92647477e+02 -3.15006106e+03 -7.24638117e+02 | 3.92647477e+02 -3.15006106e+03 -7.24638117e+02
15 -1.98551876e+02 -1.73562115e+02 -1.29519380e+02 | -1.98551876e+02 -1.73562115e+02 -1.29519380e+02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user01 (Configuration in file "config-user01.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.6182120768251301
V(r_1+c,...,r_N+c) = -0.6182120768251301
V(r_1,...,r_N) = -0.6182120768251301
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.71147452e-02 -2.33169351e-02 -1.77591886e-02 | -1.71147452e-02 -2.33169351e-02 -1.77591886e-02
1 -3.90292575e-02 -1.46040335e-01 -5.27032347e-02 | -3.90292575e-02 -1.46040335e-01 -5.27032347e-02
2 -1.89848485e-03 -3.22472157e-02 -4.74249969e-02 | -1.89848485e-03 -3.22472157e-02 -4.74249969e-02
3 8.52103832e-02 1.16290020e-02 -2.94195058e-02 | 8.52103832e-02 1.16290020e-02 -2.94195058e-02
4 -8.74724019e-02 3.97204763e-04 -1.04406984e-01 | -8.74724019e-02 3.97204763e-04 -1.04406984e-01
5 2.91009463e-03 1.92518271e-01 -6.33961029e-02 | 2.91009463e-03 1.92518271e-01 -6.33961029e-02
6 6.76187305e-02 1.03763980e-03 -1.14360257e-01 | 6.76187305e-02 1.03763980e-03 -1.14360257e-01
7 4.46617951e-02 3.54781231e-02 -1.32097054e-02 | 4.46617951e-02 3.54781231e-02 -1.32097054e-02
8 -5.97113743e-02 -6.85564647e-02 -1.06830975e-02 | -5.97113743e-02 -6.85564647e-02 -1.06830975e-02
9 4.50691897e-03 -2.50980733e-02 1.36727245e-01 | 4.50691897e-03 -2.50980733e-02 1.36727245e-01
10 -1.52323028e-02 -8.15292518e-02 4.85712978e-02 | -1.52323028e-02 -8.15292518e-02 4.85712978e-02
11 6.42846826e-02 -3.31290107e-02 7.40667793e-02 | 6.42846826e-02 -3.31290107e-02 7.40667793e-02
12 -1.61969552e-01 1.17996482e-02 2.69661700e-02 | -1.61969552e-01 1.17996482e-02 2.69661700e-02
13 -1.42509130e-02 7.56266414e-02 6.85747279e-02 | -1.42509130e-02 7.56266414e-02 6.85747279e-02
14 1.05778612e-01 5.41758285e-02 6.94077021e-02 | 1.05778612e-01 5.41758285e-02 6.94077021e-02
15 2.17078145e-02 2.72549276e-02 2.90491501e-02 | 2.17078145e-02 2.72549276e-02 2.90491501e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user02 (Configuration in file "config-user02.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5773379236312826
V(r_1+c,...,r_N+c) = -0.5773379236312826
V(r_1,...,r_N) = -0.5773379236312826
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.84484971e-02 -1.86206058e-02 -2.17481654e-02 | -2.84484971e-02 -1.86206058e-02 -2.17481654e-02
1 -1.68498797e-01 1.19311159e-01 8.62217865e-02 | -1.68498797e-01 1.19311159e-01 8.62217865e-02
2 1.00038349e-01 -1.53221902e-01 -2.01800392e-01 | 1.00038349e-01 -1.53221902e-01 -2.01800392e-01
3 1.35255090e-01 3.93265039e-02 -4.00813364e-02 | 1.35255090e-01 3.93265039e-02 -4.00813364e-02
4 -7.42232290e-02 -3.57269423e-02 -1.22895724e-01 | -7.42232290e-02 -3.57269423e-02 -1.22895724e-01
5 6.24013332e-02 1.48152299e-01 1.97348275e-02 | 6.24013332e-02 1.48152299e-01 1.97348275e-02
6 -1.23268049e-02 -1.33477849e-03 -8.69257628e-02 | -1.23268049e-02 -1.33477849e-03 -8.69257628e-02
7 1.30201637e-01 1.16016844e-01 -4.67236785e-02 | 1.30201637e-01 1.16016844e-01 -4.67236785e-02
8 -2.46441531e-02 -3.00141332e-02 1.04980305e-02 | -2.46441531e-02 -3.00141332e-02 1.04980305e-02
9 -2.95025847e-03 -1.69429384e-02 4.79356105e-02 | -2.95025847e-03 -1.69429384e-02 4.79356105e-02
10 -2.72169145e-02 -1.30819326e-01 8.04611275e-02 | -2.72169145e-02 -1.30819326e-01 8.04611275e-02
11 4.92068765e-02 1.24840037e-02 8.04999072e-02 | 4.92068765e-02 1.24840037e-02 8.04999072e-02
12 -1.00246339e-01 -3.32340878e-02 5.19162914e-02 | -1.00246339e-01 -3.32340878e-02 5.19162914e-02
13 -5.78119084e-03 2.76665338e-02 2.37437171e-02 | -5.78119084e-03 2.76665338e-02 2.37437171e-02
14 -5.16565852e-02 -5.89212304e-02 9.58159390e-02 | -5.16565852e-02 -5.89212304e-02 9.58159390e-02
15 1.88894840e-02 1.58786015e-02 2.33478218e-02 | 1.88894840e-02 1.58786015e-02 2.33478218e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user03 (Configuration in file "config-user03.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5049967786260657
V(r_1+c,...,r_N+c) = -0.5049967786260657
V(r_1,...,r_N) = -0.5049967786260657
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.83389972e-02 -1.88287115e-02 -2.79690149e-02 | -2.83389972e-02 -1.88287115e-02 -2.79690149e-02
1 -6.37513426e-02 4.16240669e-02 1.19517074e-02 | -6.37513426e-02 4.16240669e-02 1.19517074e-02
2 4.49287457e-02 -6.27145309e-02 -7.03802486e-02 | 4.49287457e-02 -6.27145309e-02 -7.03802486e-02
3 7.65906123e-02 -3.03384524e-02 -4.13841265e-02 | 7.65906123e-02 -3.03384524e-02 -4.13841265e-02
4 -7.98729309e-02 -4.99842510e-02 -7.83779176e-02 | -7.98729309e-02 -4.99842510e-02 -7.83779176e-02
5 1.86164692e-02 1.14903054e-01 4.16941022e-02 | 1.86164692e-02 1.14903054e-01 4.16941022e-02
6 1.19190122e-02 -1.25931191e-02 -8.96804819e-02 | 1.19190122e-02 -1.25931191e-02 -8.96804819e-02
7 1.12435527e-01 1.17796908e-01 -7.96581711e-02 | 1.12435527e-01 1.17796908e-01 -7.96581711e-02
8 -2.87951017e-02 -2.25737930e-02 1.23537178e-02 | -2.87951017e-02 -2.25737930e-02 1.23537178e-02
9 -3.93272322e-02 1.55304920e-02 7.32043899e-02 | -3.93272322e-02 1.55304920e-02 7.32043899e-02
10 3.63085409e-02 -1.03661569e-01 1.83162592e-03 | 3.63085409e-02 -1.03661569e-01 1.83162592e-03
11 5.04565465e-02 -2.25543687e-02 6.00760430e-02 | 5.04565465e-02 -2.25543687e-02 6.00760430e-02
12 -3.96471078e-02 -1.57666648e-03 2.18205717e-02 | -3.96471078e-02 -1.57666648e-03 2.18205717e-02
13 -1.46130121e-02 2.51148605e-02 3.48174105e-02 | -1.46130121e-02 2.51148605e-02 3.48174105e-02
14 -1.25995724e-01 -5.87449620e-02 4.93942820e-02 | -1.25995724e-01 -5.87449620e-02 4.93942820e-02
15 6.90859945e-02 6.86010430e-02 8.03061103e-02 | 6.90859945e-02 6.86010430e-02 8.03061103e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user04 (Configuration in file "config-user04.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.4141754384938776
V(r_1+c,...,r_N+c) = -0.4141754384938776
V(r_1,...,r_N) = -0.4141754384938779
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.47189147e-02 -1.84981746e-02 -2.59368497e-02 | -1.47189147e-02 -1.84981746e-02 -2.59368497e-02
1 -2.41962416e-02 -7.49106943e-02 -3.69097197e-02 | -2.41962416e-02 -7.49106943e-02 -3.69097197e-02
2 -3.76438046e-02 -7.38658140e-02 -5.58836806e-02 | -3.76438046e-02 -7.38658140e-02 -5.58836806e-02
3 9.08321745e-02 2.53151277e-02 2.76128994e-02 | 9.08321745e-02 2.53151277e-02 2.76128994e-02
4 -3.28909338e-02 2.00386873e-02 -3.71685529e-02 | -3.28909338e-02 2.00386873e-02 -3.71685529e-02
5 -1.54253137e-02 6.86551297e-02 -2.02981541e-02 | -1.54253137e-02 6.86551297e-02 -2.02981541e-02
6 1.58110402e-02 2.39127737e-02 -8.90769220e-02 | 1.58110402e-02 2.39127737e-02 -8.90769220e-02
7 4.35214781e-02 3.66145575e-02 -6.25816092e-03 | 4.35214781e-02 3.66145575e-02 -6.25816092e-03
8 -3.03537579e-02 -3.78020381e-02 1.50859872e-02 | -3.03537579e-02 -3.78020381e-02 1.50859872e-02
9 -4.80547938e-02 1.21359475e-02 7.81417117e-02 | -4.80547938e-02 1.21359475e-02 7.81417117e-02
10 2.51082199e-02 -7.69153581e-02 -2.06879454e-02 | 2.51082199e-02 -7.69153581e-02 -2.06879454e-02
11 5.22316294e-02 -1.89645919e-02 3.34448570e-02 | 5.22316294e-02 -1.89645919e-02 3.34448570e-02
12 -7.96181929e-02 2.79685045e-02 4.60681151e-02 | -7.96181929e-02 2.79685045e-02 4.60681151e-02
13 -1.74228615e-02 2.58034332e-02 3.74985039e-02 | -1.74228615e-02 2.58034332e-02 3.74985039e-02
14 4.63557008e-02 2.58705159e-02 3.12108091e-02 | 4.63557008e-02 2.58705159e-02 3.12108091e-02
15 2.64645715e-02 3.46419940e-02 2.31571018e-02 | 2.64645715e-02 3.46419940e-02 2.31571018e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user05 (Configuration in file "config-user05.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.48222516503391744
V(r_1+c,...,r_N+c) = -0.48222516503391744
V(r_1,...,r_N) = -0.48222516503391716
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.69562243e-02 -1.51526234e-02 -1.31555001e-02 | -1.69562243e-02 -1.51526234e-02 -1.31555001e-02
1 -7.71838043e-02 6.91345681e-03 -4.24107014e-02 | -7.71838043e-02 6.91345681e-03 -4.24107014e-02
2 1.85006063e-02 -4.04976002e-02 -5.63278440e-02 | 1.85006063e-02 -4.04976002e-02 -5.63278440e-02
3 1.11476998e-01 -3.51090755e-02 -5.38650270e-02 | 1.11476998e-01 -3.51090755e-02 -5.38650270e-02
4 -5.71926676e-02 -1.59195589e-02 -4.26084281e-02 | -5.71926676e-02 -1.59195589e-02 -4.26084281e-02
5 -3.00849786e-02 1.00676220e-01 5.69794715e-02 | -3.00849786e-02 1.00676220e-01 5.69794715e-02
6 6.76864658e-02 -3.25428396e-02 -9.05406234e-02 | 6.76864658e-02 -3.25428396e-02 -9.05406234e-02
7 2.72219607e-02 3.31462430e-02 -1.58073026e-02 | 2.72219607e-02 3.31462430e-02 -1.58073026e-02
8 -7.11386280e-02 -5.84365075e-02 -2.66592246e-02 | -7.11386280e-02 -5.84365075e-02 -2.66592246e-02
9 5.49915208e-03 3.58296618e-02 9.22605502e-02 | 5.49915208e-03 3.58296618e-02 9.22605502e-02
10 3.56951940e-02 -1.07976297e-01 1.37127138e-02 | 3.56951940e-02 -1.07976297e-01 1.37127138e-02
11 5.16761854e-02 -1.97366926e-02 7.30086171e-02 | 5.16761854e-02 -1.97366926e-02 7.30086171e-02
12 -1.13152089e-01 -3.77483553e-02 -2.85271502e-02 | -1.13152089e-01 -3.77483553e-02 -2.85271502e-02
13 4.76362279e-02 8.28391438e-02 8.22518789e-02 | 4.76362279e-02 8.28391438e-02 8.22518789e-02
14 -2.96452301e-02 7.12727498e-02 2.24313437e-02 | -2.96452301e-02 7.12727498e-02 2.24313437e-02
15 2.99608311e-02 3.24420749e-02 2.92572263e-02 | 2.99608311e-02 3.24420749e-02 2.92572263e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user06 (Configuration in file "config-user06.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.48801148762478347
V(r_1+c,...,r_N+c) = -0.48801148762478347
V(r_1,...,r_N) = -0.48801148762478347
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.14879706e-02 -2.49030160e-02 -1.67466800e-02 | -2.14879706e-02 -2.49030160e-02 -1.67466800e-02
1 -6.07167838e-02 -8.03628918e-02 -3.95650889e-02 | -6.07167838e-02 -8.03628918e-02 -3.95650889e-02
2 1.51158975e-02 -4.46678882e-02 -6.66216691e-02 | 1.51158975e-02 -4.46678882e-02 -6.66216691e-02
3 8.87058573e-02 -1.61367550e-02 -2.05609264e-02 | 8.87058573e-02 -1.61367550e-02 -2.05609264e-02
4 -4.92354546e-02 2.10853375e-02 -5.60088078e-02 | -4.92354546e-02 2.10853375e-02 -5.60088078e-02
5 -2.59294153e-03 1.31977483e-01 -4.29927587e-02 | -2.59294153e-03 1.31977483e-01 -4.29927587e-02
6 3.38099811e-02 1.75480619e-02 -8.95067363e-02 | 3.38099811e-02 1.75480619e-02 -8.95067363e-02
7 3.36121934e-02 3.40831285e-02 -2.31165795e-02 | 3.36121934e-02 3.40831285e-02 -2.31165795e-02
8 -9.52854976e-02 -7.39318202e-02 -5.68171326e-02 | -9.52854976e-02 -7.39318202e-02 -5.68171326e-02
9 6.54709738e-02 4.70077102e-02 1.02281321e-01 | 6.54709738e-02 4.70077102e-02 1.02281321e-01
10 9.61991350e-03 -6.43502931e-02 2.91236492e-02 | 9.61991350e-03 -6.43502931e-02 2.91236492e-02
11 3.48711513e-02 -1.73623003e-02 5.19271621e-02 | 3.48711513e-02 -1.73623003e-02 5.19271621e-02
12 -1.16926305e-01 -2.36603092e-02 5.38578179e-02 | -1.16926305e-01 -2.36603092e-02 5.38578179e-02
13 -3.67183672e-03 2.92196067e-02 4.68553714e-02 | -3.67183672e-03 2.92196067e-02 4.68553714e-02
14 5.00001834e-02 4.45006962e-02 8.98570093e-02 | 5.00001834e-02 4.45006962e-02 8.98570093e-02
15 1.87106388e-02 1.99532496e-02 3.80340489e-02 | 1.87106388e-02 1.99532496e-02 3.80340489e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user07 (Configuration in file "config-user07.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5701103740438429
V(r_1+c,...,r_N+c) = -0.5701103740438429
V(r_1,...,r_N) = -0.5701103740438429
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.00232622e-02 -2.43522991e-02 -1.95132009e-02 | -2.00232622e-02 -2.43522991e-02 -1.95132009e-02
1 -3.43720926e-02 -1.05002640e-01 -8.05286653e-02 | -3.43720926e-02 -1.05002640e-01 -8.05286653e-02
2 -3.79482255e-02 -9.47558117e-02 -1.02282722e-01 | -3.79482255e-02 -9.47558117e-02 -1.02282722e-01
3 1.30549312e-01 3.61113878e-02 4.03065946e-02 | 1.30549312e-01 3.61113878e-02 4.03065946e-02
4 -7.79283238e-02 1.82490337e-02 -8.17891773e-02 | -7.79283238e-02 1.82490337e-02 -8.17891773e-02
5 7.73148143e-04 1.33731646e-01 -3.06272443e-02 | 7.73148143e-04 1.33731646e-01 -3.06272443e-02
6 3.36865552e-02 2.46681955e-02 -6.95176076e-02 | 3.36865552e-02 2.46681955e-02 -6.95176076e-02
7 4.01465070e-02 3.25488417e-02 -2.40923076e-02 | 4.01465070e-02 3.25488417e-02 -2.40923076e-02
8 -5.11736803e-02 -4.63129701e-02 9.16623959e-03 | -5.11736803e-02 -4.63129701e-02 9.16623959e-03
9 -4.82127943e-02 1.74851288e-03 1.42369796e-01 | -4.82127943e-02 1.74851288e-03 1.42369796e-01
10 5.80104179e-02 -1.24529239e-01 -6.37050150e-04 | 5.80104179e-02 -1.24529239e-01 -6.37050150e-04
11 3.64515169e-02 -2.82437688e-03 2.79706818e-02 | 3.64515169e-02 -2.82437688e-03 2.79706818e-02
12 -1.54702520e-01 3.37848251e-02 8.14189993e-02 | -1.54702520e-01 3.37848251e-02 8.14189993e-02
13 -1.75272613e-02 2.23612493e-02 2.75583571e-02 | -1.75272613e-02 2.23612493e-02 2.75583571e-02
14 1.19511415e-01 7.61849485e-02 5.24726161e-02 | 1.19511415e-01 7.61849485e-02 5.24726161e-02
15 2.27592879e-02 1.83886963e-02 2.77246909e-02 | 2.27592879e-02 1.83886963e-02 2.77246909e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user08 (Configuration in file "config-user08.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.43338488111287243
V(r_1+c,...,r_N+c) = -0.43338488111287243
V(r_1,...,r_N) = -0.43338488111287243
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.10972453e-02 -3.33029646e-02 -2.79832626e-02 | -2.10972453e-02 -3.33029646e-02 -2.79832626e-02
1 5.40924576e-02 -5.93695124e-02 5.71750332e-02 | 5.40924576e-02 -5.93695124e-02 5.71750332e-02
2 -5.22506834e-03 -4.66965545e-02 -6.92972192e-02 | -5.22506834e-03 -4.66965545e-02 -6.92972192e-02
3 9.83862677e-02 5.04240546e-02 -4.19407848e-03 | 9.83862677e-02 5.04240546e-02 -4.19407848e-03
4 -1.08034878e-01 6.25563553e-02 -9.31962647e-02 | -1.08034878e-01 6.25563553e-02 -9.31962647e-02
5 -7.30079796e-03 5.82799083e-02 1.47075881e-02 | -7.30079796e-03 5.82799083e-02 1.47075881e-02
6 2.00336513e-02 -7.79123736e-03 -6.01368898e-02 | 2.00336513e-02 -7.79123736e-03 -6.01368898e-02
7 3.53985157e-02 2.65107981e-02 6.25192808e-03 | 3.53985157e-02 2.65107981e-02 6.25192808e-03
8 -3.73230538e-02 -3.51201646e-02 1.29171610e-02 | -3.73230538e-02 -3.51201646e-02 1.29171610e-02
9 -5.93696467e-02 -8.38063074e-02 1.07385771e-01 | -5.93696467e-02 -8.38063074e-02 1.07385771e-01
10 -1.71939128e-02 -8.49245241e-02 4.16572970e-02 | -1.71939128e-02 -8.49245241e-02 4.16572970e-02
11 4.27831359e-02 -2.48018629e-02 4.27984027e-02 | 4.27831359e-02 -2.48018629e-02 4.27984027e-02
12 -6.90017521e-02 1.16597950e-02 -1.53381571e-02 | -6.90017521e-02 1.16597950e-02 -1.53381571e-02
13 -2.39983616e-03 5.98671197e-02 4.10161831e-02 | -2.39983616e-03 5.98671197e-02 4.10161831e-02
14 5.96255680e-02 8.48439596e-02 -6.70166318e-02 | 5.96255680e-02 8.48439596e-02 -6.70166318e-02
15 1.66265950e-02 2.16711373e-02 1.32531390e-02 | 1.66265950e-02 2.16711373e-02 1.32531390e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user09 (Configuration in file "config-user09.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.41484667670511766
V(r_1+c,...,r_N+c) = -0.41484667670511766
V(r_1,...,r_N) = -0.41484667670511766
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.85933616e-02 -1.20569652e-02 -1.98022418e-02 | -1.85933616e-02 -1.20569652e-02 -1.98022418e-02
1 -3.98508992e-02 -1.96716881e-02 -4.45334888e-03 | -3.98508992e-02 -1.96716881e-02 -4.45334888e-03
2 1.82603328e-02 -3.83850893e-02 -5.29187003e-02 | 1.82603328e-02 -3.83850893e-02 -5.29187003e-02
3 8.55590574e-02 -1.34000998e-02 -2.94146854e-02 | 8.55590574e-02 -1.34000998e-02 -2.94146854e-02
4 -7.76936650e-02 -2.09760978e-02 -5.92500378e-02 | -7.76936650e-02 -2.09760978e-02 -5.92500378e-02
5 -6.74930415e-03 1.03927803e-01 2.73920556e-02 | -6.74930415e-03 1.03927803e-01 2.73920556e-02
6 3.60889875e-02 -7.90301805e-03 -7.64811475e-02 | 3.60889875e-02 -7.90301805e-03 -7.64811475e-02
7 7.60425124e-02 5.43400545e-02 -2.81305512e-02 | 7.60425124e-02 5.43400545e-02 -2.81305512e-02
8 -2.30242882e-02 -2.69807045e-02 1.47956608e-02 | -2.30242882e-02 -2.69807045e-02 1.47956608e-02
9 -1.06395268e-02 -1.96418262e-02 5.88593128e-02 | -1.06395268e-02 -1.96418262e-02 5.88593128e-02
10 -6.29079272e-03 -7.06230823e-02 1.34587156e-02 | -6.29079272e-03 -7.06230823e-02 1.34587156e-02
11 3.30734374e-02 -6.56332739e-03 3.54698004e-02 | 3.30734374e-02 -6.56332739e-03 3.54698004e-02
12 -6.94191403e-02 1.13667770e-02 1.52044215e-02 | -6.94191403e-02 1.13667770e-02 1.52044215e-02
13 -1.84230634e-02 3.40643988e-02 3.46870671e-02 | -1.84230634e-02 3.40643988e-02 3.46870671e-02
14 -1.69305102e-02 -2.04490236e-03 3.65334663e-02 | -1.69305102e-02 -2.04490236e-03 3.65334663e-02
15 3.85902239e-02 3.45477673e-02 3.40502128e-02 | 3.85902239e-02 3.45477673e-02 3.40502128e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user10 (Configuration in file "config-user10.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.6509532635908979
V(r_1+c,...,r_N+c) = -0.6509532635908979
V(r_1,...,r_N) = -0.6509532635908977
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.99636586e-02 -2.08818588e-02 -4.31438315e-02 | -2.99636586e-02 -2.08818588e-02 -4.31438315e-02
1 6.45829241e-02 8.26662647e-02 -1.06491783e-01 | 6.45829241e-02 8.26662647e-02 -1.06491783e-01
2 -1.40898213e-03 -5.61178593e-02 -4.39350185e-02 | -1.40898213e-03 -5.61178593e-02 -4.39350185e-02
3 1.27683190e-01 -9.71646366e-02 2.51447262e-02 | 1.27683190e-01 -9.71646366e-02 2.51447262e-02
4 -3.58810799e-02 -3.49012764e-03 -5.84922920e-02 | -3.58810799e-02 -3.49012764e-03 -5.84922920e-02
5 4.02140031e-02 1.22676915e-01 -6.86784792e-02 | 4.02140031e-02 1.22676915e-01 -6.86784792e-02
6 -1.19554958e-01 1.51382689e-02 -1.74061859e-01 | -1.19554958e-01 1.51382689e-02 -1.74061859e-01
7 1.21417598e-01 1.30833224e-01 3.81324811e-02 | 1.21417598e-01 1.30833224e-01 3.81324811e-02
8 -1.18341813e-01 -1.24270599e-01 9.82878444e-02 | -1.18341813e-01 -1.24270599e-01 9.82878444e-02
9 -3.09414021e-02 -5.22669234e-03 8.11939626e-02 | -3.09414021e-02 -5.22669234e-03 8.11939626e-02
10 -3.96601121e-02 -1.65024049e-01 -5.24650027e-02 | -3.96601121e-02 -1.65024049e-01 -5.24650027e-02
11 1.42944930e-01 5.66489330e-02 1.23568813e-01 | 1.42944930e-01 5.66489330e-02 1.23568813e-01
12 -1.30220198e-01 -5.17292913e-02 2.67785474e-02 | -1.30220198e-01 -5.17292913e-02 2.67785474e-02
13 4.99942134e-04 5.75757238e-02 9.46541595e-02 | 4.99942134e-04 5.75757238e-02 9.46541595e-02
14 -1.39180316e-02 3.18235904e-02 3.45439151e-02 | -1.39180316e-02 3.18235904e-02 3.45439151e-02
15 2.25476493e-02 2.65421944e-02 2.49638162e-02 | 2.25476493e-02 2.65421944e-02 2.49638162e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user11 (Configuration in file "config-user11.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5594866457713852
V(r_1+c,...,r_N+c) = -0.5594866457713852
V(r_1,...,r_N) = -0.5594866457713852
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.37836853e-02 -2.66181308e-02 -2.25651203e-02 | -2.37836853e-02 -2.66181308e-02 -2.25651203e-02
1 8.62580025e-02 -1.59743550e-01 7.86350628e-02 | 8.62580025e-02 -1.59743550e-01 7.86350628e-02
2 8.27795872e-03 -2.74915370e-02 -2.61935934e-02 | 8.27795872e-03 -2.74915370e-02 -2.61935934e-02
3 5.68755122e-02 -1.67368142e-02 -1.20655367e-02 | 5.68755122e-02 -1.67368142e-02 -1.20655367e-02
4 -1.70627965e-01 9.22068217e-02 -1.77400446e-01 | -1.70627965e-01 9.22068217e-02 -1.77400446e-01
5 1.31209778e-03 1.42810879e-01 3.34131432e-02 | 1.31209778e-03 1.42810879e-01 3.34131432e-02
6 4.82103788e-03 -2.03753305e-02 -1.00899829e-01 | 4.82103788e-03 -2.03753305e-02 -1.00899829e-01
7 7.45752959e-02 6.03648079e-02 1.15133205e-02 | 7.45752959e-02 6.03648079e-02 1.15133205e-02
8 -7.73055747e-02 -7.42900517e-02 -1.53360972e-02 | -7.73055747e-02 -7.42900517e-02 -1.53360972e-02
9 -1.07182863e-02 4.39755172e-02 1.19446725e-01 | -1.07182863e-02 4.39755172e-02 1.19446725e-01
10 3.98313479e-02 -1.07850893e-01 -3.62197440e-02 | 3.98313479e-02 -1.07850893e-01 -3.62197440e-02
11 4.71936300e-02 5.52165709e-04 4.59940886e-02 | 4.71936300e-02 5.52165709e-04 4.59940886e-02
12 -8.49172256e-02 2.69866388e-02 3.37804784e-02 | -8.49172256e-02 2.69866388e-02 3.37804784e-02
13 -3.52111631e-02 4.62008996e-02 4.62352599e-02 | -3.52111631e-02 4.62008996e-02 4.62352599e-02
14 2.22191364e-02 -2.21323617e-02 -1.54449664e-02 | 2.22191364e-02 -2.21323617e-02 -1.54449664e-02
15 6.11998809e-02 4.21409381e-02 3.71072542e-02 | 6.11998809e-02 4.21409381e-02 3.71072542e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user12 (Configuration in file "config-user12.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5292343691634847
V(r_1+c,...,r_N+c) = -0.5292343691634847
V(r_1,...,r_N) = -0.5292343691634847
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -5.00058644e-02 -4.66547556e-02 -4.94929446e-02 | -5.00058644e-02 -4.66547556e-02 -4.94929446e-02
1 -6.74080149e-03 5.85683323e-02 -6.23884712e-02 | -6.74080149e-03 5.85683323e-02 -6.23884712e-02
2 3.04888753e-02 -4.37212209e-02 -4.27856992e-02 | 3.04888753e-02 -4.37212209e-02 -4.27856992e-02
3 4.95225191e-02 -3.44657130e-02 -2.44148450e-02 | 4.95225191e-02 -3.44657130e-02 -2.44148450e-02
4 -2.77458936e-02 2.89162343e-02 -2.88227365e-02 | -2.77458936e-02 2.89162343e-02 -2.88227365e-02
5 -1.37993545e-02 5.27969862e-02 -2.49528212e-02 | -1.37993545e-02 5.27969862e-02 -2.49528212e-02
6 2.86948256e-04 7.49731724e-04 -5.35394876e-02 | 2.86948256e-04 7.49731724e-04 -5.35394876e-02
7 4.14090353e-02 5.13024222e-02 -8.59989551e-03 | 4.14090353e-02 5.13024222e-02 -8.59989551e-03
8 -5.55765306e-02 -5.40822333e-02 1.89046582e-02 | -5.55765306e-02 -5.40822333e-02 1.89046582e-02
9 -9.52368968e-02 3.20795493e-02 1.83428959e-01 | -9.52368968e-02 3.20795493e-02 1.83428959e-01
10 1.02219402e-01 -1.87209187e-01 -5.52789707e-02 | 1.02219402e-01 -1.87209187e-01 -5.52789707e-02
11 1.05696807e-01 -1.38017076e-02 8.51463098e-02 | 1.05696807e-01 -1.38017076e-02 8.51463098e-02
12 -8.33340158e-02 3.80175965e-02 6.74439767e-03 | -8.33340158e-02 3.80175965e-02 6.74439767e-03
13 -3.82773320e-02 5.59382411e-02 4.33023091e-02 | -3.82773320e-02 5.59382411e-02 4.33023091e-02
14 4.35431774e-03 2.77281718e-02 -2.29191089e-02 | 4.35431774e-03 2.77281718e-02 -2.29191089e-02
15 3.67387844e-02 3.38375516e-02 3.56683469e-02 | 3.67387844e-02 3.38375516e-02 3.56683469e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user13 (Configuration in file "config-user13.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5047306070709402
V(r_1+c,...,r_N+c) = -0.5047306070709402
V(r_1,...,r_N) = -0.5047306070709402
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -1.43560679e-02 -1.60802390e-02 -1.30497191e-02 | -1.43560679e-02 -1.60802390e-02 -1.30497191e-02
1 -2.78401892e-02 -4.11519705e-02 -2.07043998e-02 | -2.78401892e-02 -4.11519705e-02 -2.07043998e-02
2 8.13680909e-03 -2.14684050e-02 -1.69346610e-02 | 8.13680909e-03 -2.14684050e-02 -1.69346610e-02
3 1.40151619e-01 -1.12147723e-01 -6.24459941e-02 | 1.40151619e-01 -1.12147723e-01 -6.24459941e-02
4 -3.69080266e-02 1.31325217e-02 -4.66092196e-02 | -3.69080266e-02 1.31325217e-02 -4.66092196e-02
5 -5.16179685e-03 7.60685519e-02 -2.26298001e-02 | -5.16179685e-03 7.60685519e-02 -2.26298001e-02
6 -3.43061621e-02 -3.26355791e-02 -1.41318421e-01 | -3.43061621e-02 -3.26355791e-02 -1.41318421e-01
7 9.72281389e-02 1.20954784e-01 2.96798652e-02 | 9.72281389e-02 1.20954784e-01 2.96798652e-02
8 -6.47281289e-02 -5.83797335e-02 -1.98930861e-02 | -6.47281289e-02 -5.83797335e-02 -1.98930861e-02
9 -3.72963100e-02 4.69286214e-02 9.41458672e-02 | -3.72963100e-02 4.69286214e-02 9.41458672e-02
10 6.31127699e-02 -9.00549276e-02 -1.22170139e-02 | 6.31127699e-02 -9.00549276e-02 -1.22170139e-02
11 3.94573755e-02 -3.31911318e-02 5.19422519e-02 | 3.94573755e-02 -3.31911318e-02 5.19422519e-02
12 -7.61124830e-02 -2.12920764e-03 2.35871760e-02 | -7.61124830e-02 -2.12920764e-03 2.35871760e-02
13 -3.13585123e-02 5.27018849e-02 5.66768353e-02 | -3.13585123e-02 5.27018849e-02 5.66768353e-02
14 -5.73531110e-02 5.51309169e-02 7.32581805e-02 | -5.73531110e-02 5.51309169e-02 7.32581805e-02
15 3.73340760e-02 4.23216358e-02 2.65121388e-02 | 3.73340760e-02 4.23216358e-02 2.65121388e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user14 (Configuration in file "config-user14.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.48180364990023755
V(r_1+c,...,r_N+c) = -0.48180364990023755
V(r_1,...,r_N) = -0.48180364990023755
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.03885933e-02 -1.64181840e-02 -2.21495314e-02 | -2.03885933e-02 -1.64181840e-02 -2.21495314e-02
1 -7.80156931e-02 -4.18168473e-02 3.99694647e-02 | -7.80156931e-02 -4.18168473e-02 3.99694647e-02
2 3.18730260e-02 -5.31245734e-02 -5.88503526e-02 | 3.18730260e-02 -5.31245734e-02 -5.88503526e-02
3 1.08198351e-01 -5.77126498e-02 -3.41080083e-02 | 1.08198351e-01 -5.77126498e-02 -3.41080083e-02
4 -8.43297145e-02 -3.65740478e-02 -9.96556474e-02 | -8.43297145e-02 -3.65740478e-02 -9.96556474e-02
5 4.35607236e-02 1.31069694e-01 2.67831449e-02 | 4.35607236e-02 1.31069694e-01 2.67831449e-02
6 6.14745863e-02 6.94794769e-02 -1.19373954e-01 | 6.14745863e-02 6.94794769e-02 -1.19373954e-01
7 3.82249837e-02 6.07535957e-02 -3.03511358e-02 | 3.82249837e-02 6.07535957e-02 -3.03511358e-02
8 -5.61460294e-02 -4.35356408e-02 4.65687209e-04 | -5.61460294e-02 -4.35356408e-02 4.65687209e-04
9 9.76216699e-03 -1.73910769e-03 6.69420536e-02 | 9.76216699e-03 -1.73910769e-03 6.69420536e-02
10 1.91697815e-02 -6.56709382e-02 2.13539026e-02 | 1.91697815e-02 -6.56709382e-02 2.13539026e-02
11 1.95902811e-02 -6.97654559e-03 2.55856486e-02 | 1.95902811e-02 -6.97654559e-03 2.55856486e-02
12 -8.27377883e-02 -2.87947481e-02 1.56803735e-02 | -8.27377883e-02 -2.87947481e-02 1.56803735e-02
13 1.33673622e-02 4.54180894e-02 4.99993551e-02 | 1.33673622e-02 4.54180894e-02 4.99993551e-02
14 -5.40599668e-02 1.47320214e-02 7.26701768e-02 | -5.40599668e-02 1.47320214e-02 7.26701768e-02
15 3.04565235e-02 3.09104053e-02 4.50388225e-02 | 3.04565235e-02 3.09104053e-02 4.50388225e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user15 (Configuration in file "config-user15.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.4666248079827492
V(r_1+c,...,r_N+c) = -0.4666248079827492
V(r_1,...,r_N) = -0.4666248079827492
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -4.69614691e-02 -3.32054049e-02 -3.33141032e-02 | -4.69614691e-02 -3.32054049e-02 -3.33141032e-02
1 -1.38691628e-02 8.13741458e-03 -1.76986998e-02 | -1.38691628e-02 8.13741458e-03 -1.76986998e-02
2 3.54223820e-02 -4.61032902e-02 -4.93551280e-02 | 3.54223820e-02 -4.61032902e-02 -4.93551280e-02
3 8.09124496e-02 -2.79908855e-02 -2.02635572e-02 | 8.09124496e-02 -2.79908855e-02 -2.02635572e-02
4 -2.98551420e-02 1.10968415e-02 -2.18880643e-02 | -2.98551420e-02 1.10968415e-02 -2.18880643e-02
5 -2.71418649e-02 6.17623224e-02 -2.10853149e-02 | -2.71418649e-02 6.17623224e-02 -2.10853149e-02
6 2.00903782e-02 1.63796475e-02 -6.06120741e-02 | 2.00903782e-02 1.63796475e-02 -6.06120741e-02
7 8.55804481e-02 6.43273960e-02 -5.15570123e-02 | 8.55804481e-02 6.43273960e-02 -5.15570123e-02
8 -6.28836581e-02 -7.65176715e-02 1.20646726e-02 | -6.28836581e-02 -7.65176715e-02 1.20646726e-02
9 -5.43366868e-03 3.73553813e-03 1.16654034e-01 | -5.43366868e-03 3.73553813e-03 1.16654034e-01
10 3.36429397e-02 -8.98477461e-02 -5.03626514e-03 | 3.36429397e-02 -8.98477461e-02 -5.03626514e-03
11 4.11082907e-02 -9.11336964e-03 3.94300671e-02 | 4.11082907e-02 -9.11336964e-03 3.94300671e-02
12 -9.55903927e-02 5.00984263e-02 -2.21863849e-02 | -9.55903927e-02 5.00984263e-02 -2.21863849e-02
13 -3.45145132e-03 4.57855858e-02 5.08528009e-02 | -3.45145132e-03 4.57855858e-02 5.08528009e-02
14 -2.37364967e-02 9.46998890e-04 5.63457133e-02 | -2.37364967e-02 9.46998890e-04 5.63457133e-02
15 1.21664179e-02 2.05081968e-02 2.76493157e-02 | 1.21664179e-02 2.05081968e-02 2.76493157e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user16 (Configuration in file "config-user16.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.45984877857084167
V(r_1+c,...,r_N+c) = -0.45984877857084167
V(r_1,...,r_N) = -0.4598487785708422
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.28777679e-02 -2.82270556e-02 -1.67501274e-02 | -2.28777679e-02 -2.82270556e-02 -1.67501274e-02
1 -3.35804636e-02 -4.49319544e-02 -2.66306759e-02 | -3.35804636e-02 -4.49319544e-02 -2.66306759e-02
2 1.80777380e-02 -3.57841116e-02 -3.31799747e-02 | 1.80777380e-02 -3.57841116e-02 -3.31799747e-02
3 9.77419385e-02 -3.75663194e-02 -4.45245969e-02 | 9.77419385e-02 -3.75663194e-02 -4.45245969e-02
4 -3.17955016e-02 1.73465482e-02 -3.00940848e-02 | -3.17955016e-02 1.73465482e-02 -3.00940848e-02
5 -6.57316862e-02 1.25498973e-01 -2.79826983e-02 | -6.57316862e-02 1.25498973e-01 -2.79826983e-02
6 3.85538300e-02 8.50326834e-03 -1.20422305e-01 | 3.85538300e-02 8.50326834e-03 -1.20422305e-01
7 4.04197172e-02 3.83268212e-02 -2.14869872e-02 | 4.04197172e-02 3.83268212e-02 -2.14869872e-02
8 -4.46750930e-02 -4.65157053e-02 8.38041371e-03 | -4.46750930e-02 -4.65157053e-02 8.38041371e-03
9 -6.42281224e-04 -2.62798701e-03 6.81505273e-02 | -6.42281224e-04 -2.62798701e-03 6.81505273e-02
10 2.25740019e-02 -9.18131616e-02 2.56309881e-02 | 2.25740019e-02 -9.18131616e-02 2.56309881e-02
11 4.79842017e-02 -1.62936978e-02 7.05079655e-02 | 4.79842017e-02 -1.62936978e-02 7.05079655e-02
12 -8.52932474e-02 4.43822134e-02 2.95525681e-02 | -8.52932474e-02 4.43822134e-02 2.95525681e-02
13 -1.39994906e-02 2.12943981e-02 2.11416455e-02 | -1.39994906e-02 2.12943981e-02 2.11416455e-02
14 1.18521493e-02 2.90756260e-02 7.85287659e-02 | 1.18521493e-02 2.90756260e-02 7.85287659e-02
15 2.13919548e-02 1.93321441e-02 1.91785758e-02 | 2.13919548e-02 1.93321441e-02 1.91785758e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user17 (Configuration in file "config-user17.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.49706073044639904
V(r_1+c,...,r_N+c) = -0.49706073044639904
V(r_1,...,r_N) = -0.49706073044639904
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -2.22675610e-02 -3.81335021e-02 -3.20113541e-02 | -2.22675610e-02 -3.81335021e-02 -3.20113541e-02
1 -4.21679265e-02 -1.22610047e-01 8.24409056e-02 | -4.21679265e-02 -1.22610047e-01 8.24409056e-02
2 7.43437576e-03 -3.25673483e-02 -2.46069633e-02 | 7.43437576e-03 -3.25673483e-02 -2.46069633e-02
3 1.02903913e-01 -3.56037537e-02 -2.60982493e-02 | 1.02903913e-01 -3.56037537e-02 -2.60982493e-02
4 -8.29967786e-02 2.85792687e-02 -9.00661497e-02 | -8.29967786e-02 2.85792687e-02 -9.00661497e-02
5 1.90660924e-02 1.09521386e-01 -2.40192864e-02 | 1.90660924e-02 1.09521386e-01 -2.40192864e-02
6 8.21265893e-02 7.72843428e-02 -1.61506626e-01 | 8.21265893e-02 7.72843428e-02 -1.61506626e-01
7 3.09818426e-02 4.73397175e-02 -1.64200464e-02 | 3.09818426e-02 4.73397175e-02 -1.64200464e-02
8 -4.97041255e-02 -7.38770058e-02 -1.85336475e-02 | -4.97041255e-02 -7.38770058e-02 -1.85336475e-02
9 2.03516240e-02 1.45042862e-02 8.54254673e-02 | 2.03516240e-02 1.45042862e-02 8.54254673e-02
10 -3.36673170e-02 -7.98552199e-02 -4.44485509e-02 | -3.36673170e-02 -7.98552199e-02 -4.44485509e-02
11 5.69279866e-02 3.22338260e-02 7.68873347e-02 | 5.69279866e-02 3.22338260e-02 7.68873347e-02
12 -1.02242810e-01 -5.78708249e-03 5.15062225e-02 | -1.02242810e-01 -5.78708249e-03 5.15062225e-02
13 1.43170090e-03 3.33676953e-02 4.14294262e-02 | 1.43170090e-03 3.33676953e-02 4.14294262e-02
14 -2.81527127e-03 3.30637879e-02 8.46409596e-02 | -2.81527127e-03 3.30637879e-02 8.46409596e-02
15 1.46376649e-02 1.25396493e-02 1.53805579e-02 | 1.46376649e-02 1.25396493e-02 1.53805579e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user18 (Configuration in file "config-user18.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5331903698818916
V(r_1+c,...,r_N+c) = -0.5331903698818916
V(r_1,...,r_N) = -0.5331903698818916
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -7.26020622e-02 -9.25634195e-02 -6.09652353e-02 | -7.26020622e-02 -9.25634195e-02 -6.09652353e-02
1 5.38932377e-02 1.79039116e-02 3.10244166e-02 | 5.38932377e-02 1.79039116e-02 3.10244166e-02
2 -1.15771513e-02 -6.07292020e-02 -5.62076549e-02 | -1.15771513e-02 -6.07292020e-02 -5.62076549e-02
3 9.15282209e-02 7.77735646e-04 2.41029276e-02 | 9.15282209e-02 7.77735646e-04 2.41029276e-02
4 -3.09549335e-02 3.86171095e-02 -3.22747101e-02 | -3.09549335e-02 3.86171095e-02 -3.22747101e-02
5 -1.67466368e-02 6.68381186e-02 -2.75106835e-02 | -1.67466368e-02 6.68381186e-02 -2.75106835e-02
6 -9.56529691e-02 -8.11836192e-02 -1.66701239e-01 | -9.56529691e-02 -8.11836192e-02 -1.66701239e-01
7 1.33516841e-01 1.49878126e-01 8.93986474e-02 | 1.33516841e-01 1.49878126e-01 8.93986474e-02
8 -4.43613677e-02 -4.40463042e-02 9.69696898e-03 | -4.43613677e-02 -4.40463042e-02 9.69696898e-03
9 -1.69976209e-02 -3.70819119e-02 9.98787663e-02 | -1.69976209e-02 -3.70819119e-02 9.98787663e-02
10 -3.30962709e-02 -1.06980543e-01 -3.18509138e-02 | -3.30962709e-02 -1.06980543e-01 -3.18509138e-02
11 9.72758942e-02 4.49321481e-03 8.39980368e-02 | 9.72758942e-02 4.49321481e-03 8.39980368e-02
12 -9.01351707e-02 1.60482770e-02 1.48186659e-03 | -9.01351707e-02 1.60482770e-02 1.48186659e-03
13 -2.61663175e-03 4.90915449e-02 4.52918534e-02 | -2.61663175e-03 4.90915449e-02 4.52918534e-02
14 1.42295951e-02 5.38706372e-02 -2.77592592e-02 | 1.42295951e-02 5.38706372e-02 -2.77592592e-02
15 2.42970260e-02 2.50663245e-02 1.83962121e-02 | 2.42970260e-02 2.50663245e-02 1.83962121e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user19 (Configuration in file "config-user19.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.3785781226220385
V(r_1+c,...,r_N+c) = -0.3785781226220385
V(r_1,...,r_N) = -0.3785781226220385
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -3.88386758e-02 -4.24069196e-02 -3.52188976e-02 | -3.88386758e-02 -4.24069196e-02 -3.52188976e-02
1 -3.66922131e-02 -5.93731311e-02 2.99569014e-02 | -3.66922131e-02 -5.93731311e-02 2.99569014e-02
2 1.32939940e-02 -2.60243804e-02 -1.87990346e-02 | 1.32939940e-02 -2.60243804e-02 -1.87990346e-02
3 7.88699649e-02 -2.88986297e-02 -2.60647109e-02 | 7.88699649e-02 -2.88986297e-02 -2.60647109e-02
4 -4.73664704e-02 2.16800377e-02 -4.23731730e-02 | -4.73664704e-02 2.16800377e-02 -4.23731730e-02
5 -1.08211396e-02 6.40959422e-02 -1.86139003e-02 | -1.08211396e-02 6.40959422e-02 -1.86139003e-02
6 5.07133362e-02 3.18771141e-02 -9.95497635e-02 | 5.07133362e-02 3.18771141e-02 -9.95497635e-02
7 3.50024895e-02 3.70680546e-02 -7.83783559e-03 | 3.50024895e-02 3.70680546e-02 -7.83783559e-03
8 -3.57675016e-02 -3.46450215e-02 -2.66237045e-03 | -3.57675016e-02 -3.46450215e-02 -2.66237045e-03
9 -1.40991255e-02 1.28183242e-02 6.69009706e-02 | -1.40991255e-02 1.28183242e-02 6.69009706e-02
10 8.74862737e-03 -6.20022331e-02 -1.76170323e-02 | 8.74862737e-03 -6.20022331e-02 -1.76170323e-02
11 3.26281723e-02 8.27856931e-03 3.52577190e-02 | 3.26281723e-02 8.27856931e-03 3.52577190e-02
12 -6.02188677e-02 3.50456617e-03 1.98859317e-02 | -6.02188677e-02 3.50456617e-03 1.98859317e-02
13 -9.69960326e-03 2.87574124e-02 4.37911201e-02 | -9.69960326e-03 2.87574124e-02 4.37911201e-02
14 1.76079648e-02 3.46930948e-02 6.23663309e-02 | 1.76079648e-02 3.46930948e-02 6.23663309e-02
15 1.66390479e-02 1.05771999e-02 1.05777446e-02 | 1.66390479e-02 1.05771999e-02 1.05777446e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = user20 (Configuration in file "config-user20.xyz")
-------------------------------------------------------------------------------------------------------------------------
Translation vector = 4.20000000e+01 4.20000000e+01 4.20000000e+01
Energy requirement:
V(-(r_1+c),...,-(r_N+c)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
and c is a translation vector.
V(-(r_1+c),...,-(r_N+c)) = -0.5695444779831386
V(r_1+c,...,r_N+c) = -0.5695444779831386
V(r_1,...,r_N) = -0.5695444779831386
Forces requirement:
f_i(-(r_1+c),...,-(r_N+c)) = -f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, and c is a translation vector.
i f_i(-(r_1+c),...,-(r_N+c)) -f_i(r_1,...,r_N)
-------------------------------------------------------------------------------------------------------------------------
0 -3.87543191e-02 -3.37936584e-02 -2.50222225e-02 | -3.87543191e-02 -3.37936584e-02 -2.50222225e-02
1 -4.51958180e-02 -1.39804565e-01 5.40854289e-02 | -4.51958180e-02 -1.39804565e-01 5.40854289e-02
2 3.13857687e-02 -3.71734989e-02 -2.41298787e-02 | 3.13857687e-02 -3.71734989e-02 -2.41298787e-02
3 1.13907065e-01 -6.68799123e-02 -5.39446675e-02 | 1.13907065e-01 -6.68799123e-02 -5.39446675e-02
4 -1.15732430e-01 2.82345907e-02 -9.39724215e-02 | -1.15732430e-01 2.82345907e-02 -9.39724215e-02
5 -4.19298499e-02 1.30839705e-01 2.88097127e-02 | -4.19298499e-02 1.30839705e-01 2.88097127e-02
6 8.72208086e-02 2.63485489e-02 -1.84533430e-01 | 8.72208086e-02 2.63485489e-02 -1.84533430e-01
7 9.39983414e-02 1.06113660e-01 -9.76258854e-03 | 9.39983414e-02 1.06113660e-01 -9.76258854e-03
8 -4.19328143e-02 -2.99968471e-02 -3.03373285e-03 | -4.19328143e-02 -2.99968471e-02 -3.03373285e-03
9 -5.76340075e-02 4.87633149e-02 1.13574821e-01 | -5.76340075e-02 4.87633149e-02 1.13574821e-01
10 5.23324961e-02 -1.10092142e-01 -5.39557900e-02 | 5.23324961e-02 -1.10092142e-01 -5.39557900e-02
11 4.65595713e-02 -8.59032561e-03 4.30147191e-02 | 4.65595713e-02 -8.59032561e-03 4.30147191e-02
12 -5.65291845e-02 -1.30691021e-02 1.11116565e-02 | -5.65291845e-02 -1.30691021e-02 1.11116565e-02
13 5.75414864e-03 2.96885412e-02 3.19750264e-02 | 5.75414864e-03 2.96885412e-02 3.19750264e-02
14 -4.98338377e-02 3.81552959e-02 1.31438640e-01 | -4.98338377e-02 3.81552959e-02 1.31438640e-01
15 1.63840619e-02 3.12563943e-02 3.43447263e-02 | 1.63840619e-02 3.12563943e-02 3.43447263e-02
-------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
-------------------------------------------------------------------------------------------------------------------------
ERROR: Unable to perform verification check.
Message = [Errno 36] File name too long: 'output/config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZruser01user02user03user04user05user06user07user08user09user10user11user12user13user14user15user16user17user18user19user20.xyz'
=== Verification check vc-inversion-symmetry end (2019-07-11 07:26:38) ===