!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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!!!!! !!!!!
!!!!! VERIFICATION CHECK: vc-objectivity !!!!!
!!!!! !!!!!
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Description: Check whether a model is invariant with respect to rigid-body
motion (translation and rotation) as required by objectivity
(material frame-indifference). This is expected to 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 is compared with that of the same configuration
rotated about a random axis by an irrational angle and translated
in a random direction by an irrational distance. The verification
check will pass if the energy of all configurations that the model
is able to compute are invariant and the forces are mapped back by
the inverse rotation. Configurations used for testing are provided
as auxiliary files.
Author: Ellad Tadmor
------------------------------------------------------------------------------------------------------------------------
Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr
random seed = 13
lattice constant (orig) = 3.000
perturbation amplitude = 0.300
number unit cells per side = 2
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ac (Configuration in file "config-Ac.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -1.51268887e-01 8.55441632e-01 -4.95315392e-01
-5.40088562e-01 3.48150810e-01 7.66221481e-01
8.27902209e-01 3.83419649e-01 4.09349856e-01
Translation vector = 1.49509122e+00 2.50943638e+00 1.15630260e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 86657.3868855
V(Q*r_1,...,Q*r_N) = 86657.3868855
V(r_1,...,r_N) = 86657.3868855
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.94714355e+02 -1.96372068e+03 -1.00530574e+04 | -2.94714355e+02 -1.96372068e+03 -1.00530574e+04
1 2.06283202e+04 2.88583314e+04 5.81279157e+03 | 2.06283202e+04 2.88583314e+04 5.81279157e+03
2 -1.56895044e+04 -4.02483746e+04 -5.59981893e+03 | -1.56895044e+04 -4.02483746e+04 -5.59981893e+03
3 -1.30049625e+04 -1.02461407e+04 1.43292654e+04 | -1.30049625e+04 -1.02461407e+04 1.43292654e+04
4 -1.04268247e+03 -1.49560057e+03 -3.53973779e+04 | -1.04268247e+03 -1.49560057e+03 -3.53973779e+04
5 5.77774291e+04 1.59142453e+05 1.19833932e+04 | 5.77774291e+04 1.59142453e+05 1.19833932e+04
6 -1.51624555e+04 -1.61278895e+05 4.70235231e+03 | -1.51624555e+04 -1.61278895e+05 4.70235231e+03
7 9.14385919e+03 -6.42751111e+03 8.84232146e+03 | 9.14385919e+03 -6.42751111e+03 8.84232146e+03
8 -1.02228327e+04 1.11426187e+03 -3.32693755e+04 | -1.02228327e+04 1.11426187e+03 -3.32693755e+04
9 -1.24844965e+04 1.41345837e+04 2.71615521e+04 | -1.24844965e+04 1.41345837e+04 2.71615521e+04
10 -9.24080042e+03 -2.34157757e+03 -3.49716457e+03 | -9.24080042e+03 -2.34157757e+03 -3.49716457e+03
11 -8.15106762e+02 2.74579797e+03 7.33448699e+03 | -8.15106762e+02 2.74579797e+03 7.33448699e+03
12 5.20170331e+02 -6.59480421e+03 -4.63587930e+04 | 5.20170331e+02 -6.59480421e+03 -4.63587930e+04
13 8.02120166e+03 2.06910795e+04 4.05605797e+04 | 8.02120166e+03 2.06910795e+04 4.05605797e+04
14 -1.66089746e+04 -1.15378779e+03 2.70052686e+03 | -1.66089746e+04 -1.15378779e+03 2.70052686e+03
15 -1.52445027e+03 5.06390451e+03 1.07483177e+04 | -1.52445027e+03 5.06390451e+03 1.07483177e+04
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ag (Configuration in file "config-Ag.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 2.93013640e-01 3.85706407e-01 8.74856317e-01
5.61260417e-01 -8.10159092e-01 1.69201035e-01
7.74034722e-01 4.41444010e-01 -4.53869403e-01
Translation vector = 2.21472857e+00 1.76644844e+00 1.35802860e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 596.04630241
V(Q*r_1,...,Q*r_N) = 596.04630241
V(r_1,...,r_N) = 596.04630241
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.82487159e+00 -4.19386868e+00 -7.30771790e+00 | -2.82487159e+00 -4.19386868e+00 -7.30771790e+00
1 -9.81961542e+01 6.13308874e+01 -2.88955586e+01 | -9.81961542e+01 6.13308874e+01 -2.88955586e+01
2 9.63784073e-01 6.65326168e+00 7.40199087e+00 | 9.63784073e-01 6.65326168e+00 7.40199087e+00
3 -3.92765125e+02 -7.84280741e+02 2.95157037e+03 | -3.92765125e+02 -7.84280741e+02 2.95157037e+03
4 -4.59498961e+01 -3.00182029e+01 -8.21649456e+00 | -4.59498961e+01 -3.00182029e+01 -8.21649456e+00
5 -7.63056696e+01 -2.69339833e+02 1.52838442e+02 | -7.63056696e+01 -2.69339833e+02 1.52838442e+02
6 -4.37323620e+01 3.66211109e+00 4.64088923e+00 | -4.37323620e+01 3.66211109e+00 4.64088923e+00
7 -3.64066488e+01 -3.33916890e+01 2.01877118e+02 | -3.64066488e+01 -3.33916890e+01 2.01877118e+02
8 -1.77718945e+02 3.28484565e+01 -7.93306548e+01 | -1.77718945e+02 3.28484565e+01 -7.93306548e+01
9 2.04405393e+02 3.90181406e+01 5.45579954e+01 | 2.04405393e+02 3.90181406e+01 5.45579954e+01
10 3.66457477e+02 8.01619657e+02 -2.94348901e+03 | 3.66457477e+02 8.01619657e+02 -2.94348901e+03
11 9.96877001e+00 2.58325347e+01 -1.21305770e+01 | 9.96877001e+00 2.58325347e+01 -1.21305770e+01
12 -1.57156241e+02 -6.81839846e+01 -2.62225476e+02 | -1.57156241e+02 -6.81839846e+01 -2.62225476e+02
13 3.78841098e+02 -1.58143828e+02 -3.32005453e+01 | 3.78841098e+02 -1.58143828e+02 -3.32005453e+01
14 -7.95347791e+00 3.87536804e+02 4.25036965e+00 | -7.95347791e+00 3.87536804e+02 4.25036965e+00
15 7.83728694e+01 -1.09497062e+01 -2.34113334e+00 | 7.83728694e+01 -1.09497062e+01 -2.34113334e+00
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -6.57144892e-01 -4.93069122e-01 -5.70125803e-01
-7.52889156e-01 3.92930335e-01 5.27980748e-01
-3.63112809e-02 7.76201387e-01 -6.29438558e-01
Translation vector = -3.10890869e+00 1.43656557e-02 4.51757460e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -65.6504028736
V(Q*r_1,...,Q*r_N) = -65.6504028736
V(r_1,...,r_N) = -65.6504028736
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 8.02935984e+01 -1.32803230e+01 1.11801509e+01 | 8.02935984e+01 -1.32803230e+01 1.11801509e+01
1 -1.23811806e+02 -3.47889866e+01 5.53444394e+01 | -1.23811806e+02 -3.47889866e+01 5.53444394e+01
2 -4.70869034e+00 9.02559153e+00 3.28164531e-01 | -4.70869034e+00 9.02559153e+00 3.28164531e-01
3 -4.48248454e+01 -3.82139706e+01 1.04345968e+02 | -4.48248454e+01 -3.82139706e+01 1.04345968e+02
4 4.15282676e+01 -6.48579067e+00 -1.39743456e+01 | 4.15282676e+01 -6.48579067e+00 -1.39743456e+01
5 -5.03274367e+01 4.08488335e+01 1.18338383e+01 | -5.03274367e+01 4.08488335e+01 1.18338383e+01
6 3.90974068e+00 -3.26607331e+01 -1.74668256e+01 | 3.90974068e+00 -3.26607331e+01 -1.74668256e+01
7 5.14119109e+00 3.81898076e+00 -5.33728288e+00 | 5.14119109e+00 3.81898076e+00 -5.33728288e+00
8 5.20687199e+01 4.29492676e+01 -5.07402930e+01 | 5.20687199e+01 4.29492676e+01 -5.07402930e+01
9 -2.44702100e+01 -5.95705430e+00 3.31160934e+00 | -2.44702100e+01 -5.95705430e+00 3.31160934e+00
10 4.56539688e+01 5.09846467e+01 -9.88318141e+01 | 4.56539688e+01 5.09846467e+01 -9.88318141e+01
11 7.77105333e+00 1.75046782e+00 6.43813516e+00 | 7.77105333e+00 1.75046782e+00 6.43813516e+00
12 2.54121139e+01 -9.29682029e+00 -2.97853654e+00 | 2.54121139e+01 -9.29682029e+00 -2.97853654e+00
13 -3.57455406e+01 5.66232836e+01 2.61487355e+00 | -3.57455406e+01 5.66232836e+01 2.61487355e+00
14 1.43220454e+01 -6.42910621e+01 -5.70618681e+00 | 1.43220454e+01 -6.42910621e+01 -5.70618681e+00
15 7.78782968e+00 -1.02633087e+00 -3.61894398e-01 | 7.78782968e+00 -1.02633087e+00 -3.61894398e-01
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Am (Configuration in file "config-Am.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.90280336e-01 4.46738283e-01 7.48364950e-01
-3.22302805e-02 8.67351062e-01 -4.96652136e-01
-8.70968657e-01 2.19378764e-01 4.39643670e-01
Translation vector = -3.98428469e-01 -1.81609291e+00 -2.53232417e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 818.058677719
V(Q*r_1,...,Q*r_N) = 818.058677719
V(r_1,...,r_N) = 818.058677719
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -6.77762205e+01 -1.27858445e+01 1.14602343e+01 | -6.77762205e+01 -1.27858445e+01 1.14602343e+01
1 -1.74739568e+02 4.52354659e+02 3.39758502e+02 | -1.74739568e+02 4.52354659e+02 3.39758502e+02
2 -3.03537600e+02 -1.12601548e+02 -1.12822657e+02 | -3.03537600e+02 -1.12601548e+02 -1.12822657e+02
3 4.79052620e+02 -4.33804681e+02 -4.43474454e+02 | 4.79052620e+02 -4.33804681e+02 -4.43474454e+02
4 -7.47608199e+02 -1.03374853e+02 1.23942682e+02 | -7.47608199e+02 -1.03374853e+02 1.23942682e+02
5 7.04338696e+02 2.04217080e+02 -5.42902009e+01 | 7.04338696e+02 2.04217080e+02 -5.42902009e+01
6 -4.14703231e+02 5.38974863e+02 7.36897529e+01 | -4.14703231e+02 5.38974863e+02 7.36897529e+01
7 1.13466963e+02 2.59786285e+02 -1.55469679e+02 | 1.13466963e+02 2.59786285e+02 -1.55469679e+02
8 -2.74528085e+02 -1.15179330e+02 1.16135494e+02 | -2.74528085e+02 -1.15179330e+02 1.16135494e+02
9 2.91964199e+02 -5.50721694e+01 -1.22388593e+01 | 2.91964199e+02 -5.50721694e+01 -1.22388593e+01
10 1.54184980e+02 -5.70118231e+02 -2.75590882e+02 | 1.54184980e+02 -5.70118231e+02 -2.75590882e+02
11 1.66337788e+02 -3.43569235e+02 -1.24927145e+02 | 1.66337788e+02 -3.43569235e+02 -1.24927145e+02
12 -1.05091851e+02 9.47927940e+01 9.91780968e+01 | -1.05091851e+02 9.47927940e+01 9.91780968e+01
13 7.18010759e+01 2.75668681e+01 2.57573324e+01 | 7.18010759e+01 2.75668681e+01 2.57573324e+01
14 9.24176291e-01 1.50540029e+02 3.89802232e+02 | 9.24176291e-01 1.50540029e+02 3.89802232e+02
15 1.05914256e+02 1.82733131e+01 -9.10449266e-01 | 1.05914256e+02 1.82733131e+01 -9.10449266e-01
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ar (Configuration in file "config-Ar.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.77824684e-01 4.60909814e-01 -7.47827329e-01
-7.19073187e-01 -2.83777457e-01 -6.34353298e-01
-5.04596199e-01 8.40852245e-01 1.95832015e-01
Translation vector = 1.50058713e+00 -1.50843975e+00 -2.31137453e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -0.240722242681
V(Q*r_1,...,Q*r_N) = -0.240722242681
V(r_1,...,r_N) = -0.240722242681
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.85137711e-03 -2.68111239e-02 5.12503042e-03 | -2.85137711e-03 -2.68111239e-02 5.12503042e-03
1 1.35007345e-01 1.76821694e-01 2.18196715e-01 | 1.35007345e-01 1.76821694e-01 2.18196715e-01
2 -1.45310164e-02 -9.58834822e-03 2.03922736e-02 | -1.45310164e-02 -9.58834822e-03 2.03922736e-02
3 -1.44356324e-02 5.92591204e-03 2.75124514e-02 | -1.44356324e-02 5.92591204e-03 2.75124514e-02
4 -1.47461747e-03 -2.84496787e-02 -9.00963719e-03 | -1.47461747e-03 -2.84496787e-02 -9.00963719e-03
5 -8.66112670e-03 5.35903639e-03 -2.96004491e-02 | -8.66112670e-03 5.35903639e-03 -2.96004491e-02
6 -2.62203921e-02 -6.12322148e-03 1.16970185e-02 | -2.62203921e-02 -6.12322148e-03 1.16970185e-02
7 -2.38849708e-02 1.13779636e-02 -3.79483740e-03 | -2.38849708e-02 1.13779636e-02 -3.79483740e-03
8 3.03792537e-02 -1.72073819e-02 3.76889216e-03 | 3.03792537e-02 -1.72073819e-02 3.76889216e-03
9 3.14049414e-02 1.80748796e-02 -3.48268123e-03 | 3.14049414e-02 1.80748796e-02 -3.48268123e-03
10 -1.33199296e-01 -1.81735225e-01 -1.88805779e-01 | -1.33199296e-01 -1.81735225e-01 -1.88805779e-01
11 1.55715480e-02 2.11357666e-02 1.26075099e-02 | 1.55715480e-02 2.11357666e-02 1.26075099e-02
12 9.27820376e-03 -1.57064373e-02 -2.20504305e-02 | 9.27820376e-03 -1.57064373e-02 -2.20504305e-02
13 6.14445628e-03 9.73192428e-03 -1.79610799e-02 | 6.14445628e-03 9.73192428e-03 -1.79610799e-02
14 9.97205406e-04 1.10473743e-02 -1.15743332e-02 | 9.97205406e-04 1.10473743e-02 -1.15743332e-02
15 -3.52452511e-03 2.61468648e-02 -1.30206641e-02 | -3.52452511e-03 2.61468648e-02 -1.30206641e-02
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = As (Configuration in file "config-As.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 1.42523590e-01 6.47917708e-01 -7.48257756e-01
-9.87011018e-01 1.49657591e-01 -5.84110895e-02
7.41368737e-02 7.46863608e-01 6.60831654e-01
Translation vector = -1.99193955e+00 -1.82966794e+00 -1.59815408e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -123.390253901
V(Q*r_1,...,Q*r_N) = -123.390253901
V(r_1,...,r_N) = -123.390253901
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.10375693e+00 -4.08344682e+00 9.48526784e+00 | 1.10375693e+00 -4.08344682e+00 9.48526784e+00
1 3.53356999e+01 -5.36550097e+00 -1.65653039e+01 | 3.53356999e+01 -5.36550097e+00 -1.65653039e+01
2 -1.31941933e+00 2.99738310e+00 1.08876911e+01 | -1.31941933e+00 2.99738310e+00 1.08876911e+01
3 -8.81382051e+00 7.07627929e+00 1.41416298e+00 | -8.81382051e+00 7.07627929e+00 1.41416298e+00
4 -7.66499432e+00 -9.32771132e+00 4.77476398e+00 | -7.66499432e+00 -9.32771132e+00 4.77476398e+00
5 -1.03979388e+01 -2.55816791e+00 -2.76918889e+00 | -1.03979388e+01 -2.55816791e+00 -2.76918889e+00
6 -6.09769385e+00 4.53594116e+00 1.35431741e+00 | -6.09769385e+00 4.53594116e+00 1.35431741e+00
7 -6.87791055e+00 5.91487452e+00 -3.83503310e+00 | -6.87791055e+00 5.91487452e+00 -3.83503310e+00
8 -2.62056991e+01 1.54219436e+01 -4.33775482e+00 | -2.62056991e+01 1.54219436e+01 -4.33775482e+00
9 1.37040844e+01 -3.38034344e+00 -5.28015467e+00 | 1.37040844e+01 -3.38034344e+00 -5.28015467e+00
10 1.03492593e+01 1.03504579e+01 2.45696278e+00 | 1.03492593e+01 1.03504579e+01 2.45696278e+00
11 5.68261572e+00 5.24462334e+00 1.48495200e+00 | 5.68261572e+00 5.24462334e+00 1.48495200e+00
12 1.45726769e+00 -1.38711318e+01 -5.98783529e+00 | 1.45726769e+00 -1.38711318e+01 -5.98783529e+00
13 9.86951254e-01 -1.45931020e+00 -8.51052581e+00 | 9.86951254e-01 -1.45931020e+00 -8.51052581e+00
14 -3.97338199e-01 -1.60138500e+01 2.10955321e+01 | -3.97338199e-01 -1.60138500e+01 2.10955321e+01
15 -8.44820548e-01 4.51795956e+00 -5.66785376e+00 | -8.44820548e-01 4.51795956e+00 -5.66785376e+00
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = At (Configuration in file "config-At.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -6.01112725e-01 1.83822948e-01 7.77735569e-01
7.58449888e-02 -9.55671155e-01 2.84499881e-01
7.95557056e-01 2.30003844e-01 5.60524042e-01
Translation vector = -1.20172270e+00 1.52271959e+00 2.47119243e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 622.522013779
V(Q*r_1,...,Q*r_N) = 622.522013779
V(r_1,...,r_N) = 622.522013779
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -3.37327840e+02 5.84387019e+02 -1.37563698e+03 | -3.37327840e+02 5.84387019e+02 -1.37563698e+03
1 -5.46786848e+01 -8.51472033e+02 1.42018542e+03 | -5.46786848e+01 -8.51472033e+02 1.42018542e+03
2 -9.80403803e+01 3.78165500e+01 -1.23256308e+01 | -9.80403803e+01 3.78165500e+01 -1.23256308e+01
3 -1.16685172e+01 1.57335468e+01 3.79446955e+01 | -1.16685172e+01 1.57335468e+01 3.79446955e+01
4 -1.37578088e+00 -1.11236345e+01 -1.65703370e+01 | -1.37578088e+00 -1.11236345e+01 -1.65703370e+01
5 -3.71530070e+00 -4.20295173e+02 -3.01041832e+02 | -3.71530070e+00 -4.20295173e+02 -3.01041832e+02
6 -8.83801541e+01 1.98092365e+01 -9.96442629e+01 | -8.83801541e+01 1.98092365e+01 -9.96442629e+01
7 -2.38851911e+01 -6.22586822e+01 1.01643987e+02 | -2.38851911e+01 -6.22586822e+01 1.01643987e+02
8 4.64804993e+02 2.73943663e+02 -8.15516390e+01 | 4.64804993e+02 2.73943663e+02 -8.15516390e+01
9 6.31702044e+01 9.94445288e+02 7.30680997e+02 | 6.31702044e+01 9.94445288e+02 7.30680997e+02
10 -2.01323808e+01 7.40794791e+01 -1.57212809e+02 | -2.01323808e+01 7.40794791e+01 -1.57212809e+02
11 1.25294975e+01 -5.91463192e+01 1.60303995e+02 | 1.25294975e+01 -5.91463192e+01 1.60303995e+02
12 7.26638603e+01 -9.12047112e+02 -7.80954286e+02 | 7.26638603e+01 -9.12047112e+02 -7.80954286e+02
13 1.01083612e+02 -5.22575536e+01 4.89307696e+01 | 1.01083612e+02 -5.22575536e+01 4.89307696e+01
14 -7.47925915e+01 3.72400159e+02 3.11053506e+02 | -7.47925915e+01 3.72400159e+02 3.11053506e+02
15 -2.55346278e-01 -4.01443549e+00 1.41944119e+01 | -2.55346278e-01 -4.01443549e+00 1.41944119e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -6.75228086e-01 7.35151238e-01 -6.01638533e-02
-4.99860777e-01 -3.96081577e-01 7.70232814e-01
5.42407813e-01 5.50156379e-01 6.34918674e-01
Translation vector = -7.04658727e-01 1.61956943e+00 -2.59808686e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -40.5774943681
V(Q*r_1,...,Q*r_N) = -40.5774943681
V(r_1,...,r_N) = -40.5774943681
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.44726384e+01 9.35206138e+00 -1.59545836e+02 | -2.44726384e+01 9.35206138e+00 -1.59545836e+02
1 -7.77503057e+01 5.01159862e+01 1.83312067e+02 | -7.77503057e+01 5.01159862e+01 1.83312067e+02
2 1.19480641e+01 2.62938266e+00 -5.07539165e+01 | 1.19480641e+01 2.62938266e+00 -5.07539165e+01
3 -1.21213504e+01 -2.78345004e+00 5.00360780e+01 | -1.21213504e+01 -2.78345004e+00 5.00360780e+01
4 9.74751066e+01 -6.48555455e+01 -5.10828616e+01 | 9.74751066e+01 -6.48555455e+01 -5.10828616e+01
5 2.73860951e+01 7.19618304e+00 1.97004207e+01 | 2.73860951e+01 7.19618304e+00 1.97004207e+01
6 -1.33442366e+01 -8.52058439e+00 -2.35171730e+01 | -1.33442366e+01 -8.52058439e+00 -2.35171730e+01
7 -1.19422383e+00 -1.52452148e+01 2.38105315e+01 | -1.19422383e+00 -1.52452148e+01 2.38105315e+01
8 -5.23728348e-01 5.80403109e+00 -2.95413031e+01 | -5.23728348e-01 5.80403109e+00 -2.95413031e+01
9 -3.76885674e+01 2.77282168e+01 5.07019527e+01 | -3.76885674e+01 2.77282168e+01 5.07019527e+01
10 -1.32478871e+01 -1.06143614e+01 -5.55364363e+00 | -1.32478871e+01 -1.06143614e+01 -5.55364363e+00
11 1.56971903e+00 -1.05035971e+00 -1.85077728e+00 | 1.56971903e+00 -1.05035971e+00 -1.85077728e+00
12 5.16334236e+01 -1.52404604e+01 -5.62299909e+01 | 5.16334236e+01 -1.52404604e+01 -5.62299909e+01
13 -4.23609540e+00 -6.61526490e+00 3.40002523e+01 | -4.23609540e+00 -6.61526490e+00 3.40002523e+01
14 -5.63121272e+00 2.24082420e+01 2.35145441e+01 | -5.63121272e+00 2.24082420e+01 2.35145441e+01
15 1.97837514e-01 -3.08862010e-01 -7.00034324e+00 | 1.97837514e-01 -3.08862010e-01 -7.00034324e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -9.22586520e-01 -2.90850443e-01 2.53456372e-01
2.85911239e-01 -7.43838335e-02 9.55364752e-01
-2.59015205e-01 9.53872667e-01 1.51782933e-01
Translation vector = 7.61231531e-01 -2.07023056e+00 2.23702400e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -20.6243100123
V(Q*r_1,...,Q*r_N) = -20.6243100123
V(r_1,...,r_N) = -20.6243100123
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -6.98951272e-01 9.73133692e-01 8.24698474e-01 | -6.98951272e-01 9.73133692e-01 8.24698474e-01
1 -5.31082048e-01 8.22411952e-01 6.36905294e-01 | -5.31082048e-01 8.22411952e-01 6.36905294e-01
2 2.22224221e-01 7.44361964e-01 1.30321983e+00 | 2.22224221e-01 7.44361964e-01 1.30321983e+00
3 2.59994370e+00 -5.02252186e-02 1.52458990e+00 | 2.59994370e+00 -5.02252186e-02 1.52458990e+00
4 -1.05850178e+00 2.13022986e+00 -2.40618026e-01 | -1.05850178e+00 2.13022986e+00 -2.40618026e-01
5 1.55615110e+00 1.05638214e+00 -2.76951720e+00 | 1.55615110e+00 1.05638214e+00 -2.76951720e+00
6 2.20771495e+00 3.01187982e+00 -3.66846316e-01 | 2.20771495e+00 3.01187982e+00 -3.66846316e-01
7 3.39295045e+00 1.41371516e+00 -1.71455329e+00 | 3.39295045e+00 1.41371516e+00 -1.71455329e+00
8 -3.74771108e+00 1.05427444e+00 2.18921357e+00 | -3.74771108e+00 1.05427444e+00 2.18921357e+00
9 -3.98324438e-01 -4.42629514e+00 -8.34085364e-01 | -3.98324438e-01 -4.42629514e+00 -8.34085364e-01
10 -3.01028919e-01 -1.20943379e+00 3.08724150e+00 | -3.01028919e-01 -1.20943379e+00 3.08724150e+00
11 7.36462911e-01 -2.15585235e+00 8.32762734e-01 | 7.36462911e-01 -2.15585235e+00 8.32762734e-01
12 -2.92163152e+00 1.34135483e-01 -1.84630582e+00 | -2.92163152e+00 1.34135483e-01 -1.84630582e+00
13 -1.13589219e+00 -1.13548007e+00 -2.21714220e+00 | -1.13589219e+00 -1.13548007e+00 -2.21714220e+00
14 -1.72573284e+00 -4.90308839e-02 9.42123918e-01 | -1.72573284e+00 -4.90308839e-02 9.42123918e-01
15 1.80340876e+00 -2.31420706e+00 -1.35168700e+00 | 1.80340876e+00 -2.31420706e+00 -1.35168700e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.62259305e-01 7.30694145e-01 -5.02396658e-01
-3.69573724e-01 6.73765066e-01 6.39887410e-01
8.06059301e-01 -1.10121305e-01 5.81499528e-01
Translation vector = -2.72677859e+00 -1.11741218e+00 -1.08888610e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 41309.555947
V(Q*r_1,...,Q*r_N) = 41309.555947
V(r_1,...,r_N) = 41309.555947
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.93275877e+03 -6.71385258e+02 -5.06828758e+03 | -1.93275877e+03 -6.71385258e+02 -5.06828758e+03
1 -4.35092234e+03 1.19730724e+04 -5.30574050e+03 | -4.35092234e+03 1.19730724e+04 -5.30574050e+03
2 2.43241351e+03 -1.58390654e+04 2.41040346e+03 | 2.43241351e+03 -1.58390654e+04 2.41040346e+03
3 -7.71127174e+02 -5.14945413e+03 8.02089493e+03 | -7.71127174e+02 -5.14945413e+03 8.02089493e+03
4 -9.56552672e+03 -1.37340331e+04 -2.20067546e+04 | -9.56552672e+03 -1.37340331e+04 -2.20067546e+04
5 1.62181536e+04 1.61026751e+04 1.67372565e+04 | 1.62181536e+04 1.61026751e+04 1.67372565e+04
6 1.94038468e+04 -5.86191984e+03 -9.61685654e+03 | 1.94038468e+04 -5.86191984e+03 -9.61685654e+03
7 1.84652843e+04 -7.08291674e+02 1.77668772e+03 | 1.84652843e+04 -7.08291674e+02 1.77668772e+03
8 -1.41126610e+04 -1.22315651e+03 -3.22712567e+03 | -1.41126610e+04 -1.22315651e+03 -3.22712567e+03
9 -8.29380138e+03 1.11244335e+03 1.48351671e+04 | -8.29380138e+03 1.11244335e+03 1.48351671e+04
10 -7.69207206e+03 -4.31588008e+03 9.46088219e+03 | -7.69207206e+03 -4.31588008e+03 9.46088219e+03
11 -2.52773906e+03 -1.25906370e+03 4.61126338e+03 | -2.52773906e+03 -1.25906370e+03 4.61126338e+03
12 4.09875404e+03 9.18054170e+03 -1.47961532e+04 | 4.09875404e+03 9.18054170e+03 -1.47961532e+04
13 -1.03252586e+03 6.56496493e+03 -2.88272245e+03 | -1.03252586e+03 6.56496493e+03 -2.88272245e+03
14 -1.92123379e+04 -1.48726415e+04 -2.23254778e+04 | -1.92123379e+04 -1.48726415e+04 -2.23254778e+04
15 8.87301997e+03 1.87011937e+04 2.73765631e+04 | 8.87301997e+03 1.87011937e+04 2.73765631e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -2.91826483e-01 2.91228961e-01 9.11055979e-01
9.31977043e-01 -1.27602734e-01 3.39317453e-01
2.15072302e-01 9.48105076e-01 -2.34180849e-01
Translation vector = 2.52039683e+00 -1.44414665e+00 1.19651354e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -7.97352871278
V(Q*r_1,...,Q*r_N) = -7.97352871278
V(r_1,...,r_N) = -7.97352871278
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.59114435e-01 1.82939877e-01 1.34209932e-01 | 1.59114435e-01 1.82939877e-01 1.34209932e-01
1 5.06110093e-01 7.68924279e-01 2.22918831e-01 | 5.06110093e-01 7.68924279e-01 2.22918831e-01
2 1.13155983e+00 3.44642833e-01 6.04573166e-01 | 1.13155983e+00 3.44642833e-01 6.04573166e-01
3 3.54398536e-01 -1.48623024e+00 8.80641569e-02 | 3.54398536e-01 -1.48623024e+00 8.80641569e-02
4 6.98385358e-01 8.07935777e-01 5.24594874e-02 | 6.98385358e-01 8.07935777e-01 5.24594874e-02
5 -1.22065443e-01 1.18160941e-01 -1.14791665e+00 | -1.22065443e-01 1.18160941e-01 -1.14791665e+00
6 9.77873900e-01 5.27701269e-01 -7.76961886e-01 | 9.77873900e-01 5.27701269e-01 -7.76961886e-01
7 9.50287247e-02 -3.66572759e-01 -1.09583495e+00 | 9.50287247e-02 -3.66572759e-01 -1.09583495e+00
8 -8.97487990e-02 4.57593153e-01 6.62784528e-01 | -8.97487990e-02 4.57593153e-01 6.62784528e-01
9 -1.09346706e+00 -3.11922084e-01 5.42327564e-01 | -1.09346706e+00 -3.11922084e-01 5.42327564e-01
10 5.39131122e-02 -6.34891385e-01 1.14792228e+00 | 5.39131122e-02 -6.34891385e-01 1.14792228e+00
11 -2.31197671e-01 -7.62380641e-01 3.38106399e-01 | -2.31197671e-01 -7.62380641e-01 3.38106399e-01
12 -7.93377578e-01 1.01773643e+00 2.44947323e-01 | -7.93377578e-01 1.01773643e+00 2.44947323e-01
13 -1.07237355e+00 1.21559963e-01 -4.84570257e-01 | -1.07237355e+00 1.21559963e-01 -4.84570257e-01
14 -1.91470446e-01 -3.27870179e-01 -1.57120811e-01 | -1.91470446e-01 -3.27870179e-01 -1.57120811e-01
15 -3.82683441e-01 -4.57327238e-01 -3.75909108e-01 | -3.82683441e-01 -4.57327238e-01 -3.75909108e-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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 8.05610058e-01 5.19121211e-01 2.85491860e-01
-5.72625852e-01 5.58684076e-01 5.99976447e-01
1.51960744e-01 -6.46827081e-01 7.47343736e-01
Translation vector = 2.68702000e+00 -1.58545876e+00 3.68576280e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 25.8560442407
V(Q*r_1,...,Q*r_N) = 25.8560442407
V(r_1,...,r_N) = 25.8560442407
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.11728767e+02 -5.88140674e+01 -3.91439214e+01 | -1.11728767e+02 -5.88140674e+01 -3.91439214e+01
1 1.77946219e+02 -1.06808209e+00 -5.59683073e+01 | 1.77946219e+02 -1.06808209e+00 -5.59683073e+01
2 -1.43515790e+02 -6.80298029e+01 2.73398985e+01 | -1.43515790e+02 -6.80298029e+01 2.73398985e+01
3 1.48338181e+02 1.10918457e+01 2.21067461e+01 | 1.48338181e+02 1.10918457e+01 2.21067461e+01
4 -1.32100152e+02 -4.42363437e+01 -2.70587630e+01 | -1.32100152e+02 -4.42363437e+01 -2.70587630e+01
5 1.30829500e+02 5.25043277e+01 7.34957434e+00 | 1.30829500e+02 5.25043277e+01 7.34957434e+00
6 3.37002187e+01 3.37004230e+01 -8.15199974e+01 | 3.37002187e+01 3.37004230e+01 -8.15199974e+01
7 7.82393980e+01 -4.35286818e+01 -1.05034433e+02 | 7.82393980e+01 -4.35286818e+01 -1.05034433e+02
8 -3.45499886e+02 -2.46634053e+01 7.08478431e+01 | -3.45499886e+02 -2.46634053e+01 7.08478431e+01
9 2.77845271e+02 1.28146988e+02 9.12554605e+01 | 2.77845271e+02 1.28146988e+02 9.12554605e+01
10 -2.44355595e+02 -1.20661079e+02 -1.46694142e+00 | -2.44355595e+02 -1.20661079e+02 -1.46694142e+00
11 2.49450751e+02 7.16933719e+01 3.67140070e+01 | 2.49450751e+02 7.16933719e+01 3.67140070e+01
12 -3.07057151e+01 3.44563267e+01 -5.20949393e+01 | -3.07057151e+01 3.44563267e+01 -5.20949393e+01
13 1.27539225e+00 1.58856534e+02 3.26154612e+00 | 1.27539225e+00 1.58856534e+02 3.26154612e+00
14 -1.52600346e+02 -1.52433143e+02 8.58440474e+01 | -1.52600346e+02 -1.52433143e+02 8.58440474e+01
15 6.28813205e+01 2.29847874e+01 1.75681801e+01 | 6.28813205e+01 2.29847874e+01 1.75681801e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 5.58583301e-01 2.82380394e-01 -7.79901282e-01
-6.74440849e-01 7.01952762e-01 -2.28892685e-01
4.82819053e-01 6.53852914e-01 5.82547963e-01
Translation vector = -7.20123867e-02 -1.73692668e+00 -2.61677365e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 1067.56476525
V(Q*r_1,...,Q*r_N) = 1067.56476525
V(r_1,...,r_N) = 1067.56476525
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 5.31719815e+00 -3.40356301e+00 -7.94893299e+01 | 5.31719815e+00 -3.40356301e+00 -7.94893299e+01
1 -3.29808088e+02 -1.39612280e+03 5.10218424e+02 | -3.29808088e+02 -1.39612280e+03 5.10218424e+02
2 4.82827932e+01 -1.50398675e+02 -4.26282879e+02 | 4.82827932e+01 -1.50398675e+02 -4.26282879e+02
3 -1.86964499e+02 -1.10187514e+03 4.96110954e+02 | -1.86964499e+02 -1.10187514e+03 4.96110954e+02
4 2.60806919e+02 1.52629567e+03 -4.81742618e+02 | 2.60806919e+02 1.52629567e+03 -4.81742618e+02
5 -6.92558587e+00 1.05571948e+01 8.24237985e+00 | -6.92558587e+00 1.05571948e+01 8.24237985e+00
6 4.01244389e+02 1.06589056e+03 -1.27605577e+02 | 4.01244389e+02 1.06589056e+03 -1.27605577e+02
7 1.27671252e+02 4.42636698e+01 3.24345322e+01 | 1.27671252e+02 4.42636698e+01 3.24345322e+01
8 -1.80150392e+01 -5.59452395e+00 8.51180840e+00 | -1.80150392e+01 -5.59452395e+00 8.51180840e+00
9 -8.72790673e+02 -1.86554106e+03 5.22675133e+02 | -8.72790673e+02 -1.86554106e+03 5.22675133e+02
10 -4.95418700e+01 -2.72765717e+01 -7.78350830e+01 | -4.95418700e+01 -2.72765717e+01 -7.78350830e+01
11 -1.13349955e+02 -4.57233987e+02 8.29550022e+01 | -1.13349955e+02 -4.57233987e+02 8.29550022e+01
12 7.34888459e+02 1.96175273e+03 -4.25907606e+02 | 7.34888459e+02 1.96175273e+03 -4.25907606e+02
13 -5.12437286e+00 8.13661172e+00 3.28785890e+00 | -5.12437286e+00 8.13661172e+00 3.28785890e+00
14 4.53349112e+01 2.92334579e+02 -1.40716142e+03 | 4.53349112e+01 2.92334579e+02 -1.40716142e+03
15 -4.10258392e+01 9.82153120e+01 1.36158842e+03 | -4.10258392e+01 9.82153120e+01 1.36158842e+03
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.52464568e-01 5.45177109e-01 7.05732055e-01
-8.89445963e-01 2.18634818e-01 4.01353578e-01
6.45111841e-02 -8.09308801e-01 5.83830088e-01
Translation vector = -2.46699023e+00 1.89379578e+00 4.43960782e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2846.34579323
V(Q*r_1,...,Q*r_N) = 2846.34579323
V(r_1,...,r_N) = 2846.34579323
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -8.21138467e+02 1.74160296e+01 4.98781459e+01 | -8.21138467e+02 1.74160296e+01 4.98781459e+01
1 5.75922015e+02 -3.00612065e+02 -6.50249765e+02 | 5.75922015e+02 -3.00612065e+02 -6.50249765e+02
2 -2.78612472e+02 -3.87547580e+01 -2.51079091e+01 | -2.78612472e+02 -3.87547580e+01 -2.51079091e+01
3 -2.02159063e+02 -1.32498956e+03 -5.15442275e+02 | -2.02159063e+02 -1.32498956e+03 -5.15442275e+02
4 -3.70348620e+02 1.50560930e+02 -4.11457010e+01 | -3.70348620e+02 1.50560930e+02 -4.11457010e+01
5 2.79548528e+03 4.88420505e+03 -1.09769363e+03 | 2.79548528e+03 4.88420505e+03 -1.09769363e+03
6 -3.37919815e+03 -4.78261035e+03 9.14188864e+02 | -3.37919815e+03 -4.78261035e+03 9.14188864e+02
7 9.43808552e+02 -3.43432161e+02 -3.08062117e+01 | 9.43808552e+02 -3.43432161e+02 -3.08062117e+01
8 -1.50097996e+03 2.92947199e+02 8.82693784e+02 | -1.50097996e+03 2.92947199e+02 8.82693784e+02
9 1.55641696e+03 2.48127855e+02 -1.16203521e+02 | 1.55641696e+03 2.48127855e+02 -1.16203521e+02
10 -2.76762366e+02 3.36130133e+02 8.33028713e+02 | -2.76762366e+02 3.36130133e+02 8.33028713e+02
11 1.53831293e+03 -1.02352886e+03 2.27019988e+03 | 1.53831293e+03 -1.02352886e+03 2.27019988e+03
12 -1.48454472e+03 1.47673425e+02 -1.24988955e+02 | -1.48454472e+03 1.47673425e+02 -1.24988955e+02
13 1.49531281e+03 -3.99268787e+01 8.90081958e+01 | 1.49531281e+03 -3.99268787e+01 8.90081958e+01
14 -8.04217004e+02 1.76647077e+03 -2.35876019e+03 | -8.04217004e+02 1.76647077e+03 -2.35876019e+03
15 2.12702272e+02 1.03232367e+01 -7.85994170e+01 | 2.12702272e+02 1.03232367e+01 -7.85994170e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.29293930e-01 1.77998324e-01 7.56508920e-01
5.65310071e-01 5.63134906e-01 -6.02746714e-01
-5.33304485e-01 8.06966959e-01 2.53753133e-01
Translation vector = 2.67423459e+00 9.46266795e-01 -1.35005663e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -63.1280171352
V(Q*r_1,...,Q*r_N) = -63.1280171352
V(r_1,...,r_N) = -63.1280171352
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.17547280e+01 -4.40874669e+00 -5.51530696e+00 | -1.17547280e+01 -4.40874669e+00 -5.51530696e+00
1 1.91237113e+01 1.66375017e+01 8.75046127e+00 | 1.91237113e+01 1.66375017e+01 8.75046127e+00
2 1.65701598e+00 -1.77848627e+00 5.49657948e+00 | 1.65701598e+00 -1.77848627e+00 5.49657948e+00
3 -2.65115191e+00 -1.65708836e+00 -2.09632921e+00 | -2.65115191e+00 -1.65708836e+00 -2.09632921e+00
4 5.70832060e+00 -2.77275860e-01 -3.22669179e+00 | 5.70832060e+00 -2.77275860e-01 -3.22669179e+00
5 1.04603873e+00 -3.91240707e+00 -4.60222169e+00 | 1.04603873e+00 -3.91240707e+00 -4.60222169e+00
6 2.85395008e+00 -6.19747735e+00 4.53498719e-01 | 2.85395008e+00 -6.19747735e+00 4.53498719e-01
7 -7.09603491e-01 -4.52319569e+00 -7.28978050e-02 | -7.09603491e-01 -4.52319569e+00 -7.28978050e-02
8 1.94865165e+00 -3.82034217e+00 5.45552198e-01 | 1.94865165e+00 -3.82034217e+00 5.45552198e-01
9 -2.05992398e+00 4.36970785e+00 -2.63593367e+00 | -2.05992398e+00 4.36970785e+00 -2.63593367e+00
10 -1.88172636e+00 3.81919014e+00 5.50612868e+00 | -1.88172636e+00 3.81919014e+00 5.50612868e+00
11 -5.37238484e+00 1.21259641e+00 1.52711145e+00 | -5.37238484e+00 1.21259641e+00 1.52711145e+00
12 -4.03650858e+00 2.24772794e+00 -5.09486209e+00 | -4.03650858e+00 2.24772794e+00 -5.09486209e+00
13 1.96136776e+00 2.70088601e+00 -3.42982255e+00 | 1.96136776e+00 2.70088601e+00 -3.42982255e+00
14 -1.22338703e+00 -3.72964221e+00 6.35796223e+00 | -1.22338703e+00 -3.72964221e+00 6.35796223e+00
15 -4.60964192e+00 -6.82948361e-01 -1.96322826e+00 | -4.60964192e+00 -6.82948361e-01 -1.96322826e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 9.62393226e-03 -4.70281644e-01 -8.82463912e-01
3.11348255e-01 -8.37227211e-01 4.49569640e-01
-9.50247149e-01 -2.79080227e-01 1.38363951e-01
Translation vector = -5.46211186e-01 -2.40286107e+00 -1.94872174e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -19.0033325122
V(Q*r_1,...,Q*r_N) = -19.0033325122
V(r_1,...,r_N) = -19.0033325122
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.87575812e+00 -5.28005444e-01 -1.71661882e+00 | -1.87575812e+00 -5.28005444e-01 -1.71661882e+00
1 -5.88779457e-01 -1.98015101e-01 2.18403015e-02 | -5.88779457e-01 -1.98015101e-01 2.18403015e-02
2 -1.39343122e+00 -8.04595566e-01 4.84068592e-01 | -1.39343122e+00 -8.04595566e-01 4.84068592e-01
3 -8.91488681e-01 -4.07991173e+00 2.63606992e+00 | -8.91488681e-01 -4.07991173e+00 2.63606992e+00
4 -8.76819841e-01 1.94852635e+00 -7.82222472e-01 | -8.76819841e-01 1.94852635e+00 -7.82222472e-01
5 7.10072893e-01 2.33635254e+00 3.35825390e-02 | 7.10072893e-01 2.33635254e+00 3.35825390e-02
6 -2.74351872e+00 3.85470686e+00 4.33266667e-01 | -2.74351872e+00 3.85470686e+00 4.33266667e-01
7 4.43963605e-01 1.40566602e+00 2.10535740e+00 | 4.43963605e-01 1.40566602e+00 2.10535740e+00
8 -1.26983224e+00 -1.78642157e+00 -2.65473577e+00 | -1.26983224e+00 -1.78642157e+00 -2.65473577e+00
9 3.36813995e+00 -1.07040936e+00 -4.18093240e-01 | 3.36813995e+00 -1.07040936e+00 -4.18093240e-01
10 -1.65175468e+00 -2.67459507e+00 1.15370949e-01 | -1.65175468e+00 -2.67459507e+00 1.15370949e-01
11 1.05854393e+00 -2.16783361e+00 1.20372744e+00 | 1.05854393e+00 -2.16783361e+00 1.20372744e+00
12 1.07998797e+00 2.33703298e+00 -1.83796144e+00 | 1.07998797e+00 2.33703298e+00 -1.83796144e+00
13 1.37391511e+00 7.09625413e-01 -3.79886105e-01 | 1.37391511e+00 7.09625413e-01 -3.79886105e-01
14 5.43763619e-01 4.86585754e-01 -1.07270512e+00 | 5.43763619e-01 4.86585754e-01 -1.07270512e+00
15 2.71299587e+00 2.31291522e-01 1.82893916e+00 | 2.71299587e+00 2.31291522e-01 1.82893916e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -7.41413863e-01 5.03244819e-01 4.43903295e-01
-5.58189703e-01 -8.29671974e-01 8.28680168e-03
3.72464413e-01 -2.41638298e-01 8.96036380e-01
Translation vector = -7.35081234e-01 -2.25777963e+00 -2.05710746e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 235.302318852
V(Q*r_1,...,Q*r_N) = 235.302318852
V(r_1,...,r_N) = 235.302318852
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -6.68023467e+00 5.88520120e+01 -2.94227640e+01 | -6.68023467e+00 5.88520120e+01 -2.94227640e+01
1 -3.81980930e+02 9.12288093e+01 6.55587335e+01 | -3.81980930e+02 9.12288093e+01 6.55587335e+01
2 -1.97259316e+01 5.29935361e+00 -1.26998714e+00 | -1.97259316e+01 5.29935361e+00 -1.26998714e+00
3 -1.58387670e+01 -4.92402507e+00 1.83404259e+01 | -1.58387670e+01 -4.92402507e+00 1.83404259e+01
4 6.32535755e+01 -5.54565372e+00 -1.59842716e+02 | 6.32535755e+01 -5.54565372e+00 -1.59842716e+02
5 5.18884987e+01 -5.36967878e+01 -7.75723572e+01 | 5.18884987e+01 -5.36967878e+01 -7.75723572e+01
6 -2.84518839e+01 -3.22822698e+01 -2.66452934e+01 | -2.84518839e+01 -3.22822698e+01 -2.66452934e+01
7 -2.57586218e+01 -4.87010567e+01 -1.53284954e+01 | -2.57586218e+01 -4.87010567e+01 -1.53284954e+01
8 2.42700521e+01 6.53035867e+01 -2.16142197e+01 | 2.42700521e+01 6.53035867e+01 -2.16142197e+01
9 1.52673361e+02 -6.56303461e+01 6.64715366e+01 | 1.52673361e+02 -6.56303461e+01 6.64715366e+01
10 -1.61067342e+02 5.54382935e+01 -2.50922569e+01 | -1.61067342e+02 5.54382935e+01 -2.50922569e+01
11 -3.24134602e+01 -1.24617508e+01 3.22825984e+01 | -3.24134602e+01 -1.24617508e+01 3.22825984e+01
12 3.78258984e+02 -3.48415161e+01 6.18179683e+01 | 3.78258984e+02 -3.48415161e+01 6.18179683e+01
13 6.56297954e+01 -2.64801990e+01 2.82656017e+01 | 6.56297954e+01 -2.64801990e+01 2.82656017e+01
14 -7.25678210e+01 3.66636290e+01 6.84328080e+01 | -7.25678210e+01 3.66636290e+01 6.84328080e+01
15 8.51072563e+00 -2.82220790e+01 1.56184175e+01 | 8.51072563e+00 -2.82220790e+01 1.56184175e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -7.38694186e-01 6.65355001e-01 -1.07859274e-01
6.58992482e-01 6.79272245e-01 -3.22983166e-01
-1.41632653e-01 -3.09664238e-01 -9.40238401e-01
Translation vector = 3.69354526e-01 -2.33744310e+00 2.06628686e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 3.84387014589
V(Q*r_1,...,Q*r_N) = 3.84387014589
V(r_1,...,r_N) = 3.84387014589
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.72447682e-02 -2.09983423e-02 2.47213471e-02 | -1.72447682e-02 -2.09983423e-02 2.47213471e-02
1 -1.93520832e+00 -1.75450168e+00 -1.20276086e+00 | -1.93520832e+00 -1.75450168e+00 -1.20276086e+00
2 -1.97144910e-01 -2.21687295e+00 2.30020832e+00 | -1.97144910e-01 -2.21687295e+00 2.30020832e+00
3 -1.37835225e+01 -1.45906466e+00 -8.10221627e+00 | -1.37835225e+01 -1.45906466e+00 -8.10221627e+00
4 2.06398213e+00 5.41964886e-01 1.69460254e+00 | 2.06398213e+00 5.41964886e-01 1.69460254e+00
5 2.73494073e+00 1.39701034e+00 7.88452376e-01 | 2.73494073e+00 1.39701034e+00 7.88452376e-01
6 1.33224553e+01 4.54384905e+00 6.49177303e+00 | 1.33224553e+01 4.54384905e+00 6.49177303e+00
7 -3.34127925e-02 4.43826038e-01 3.37828955e-02 | -3.34127925e-02 4.43826038e-01 3.37828955e-02
8 8.26050537e-02 -5.93993062e-01 9.02231637e-01 | 8.26050537e-02 -5.93993062e-01 9.02231637e-01
9 -2.25702548e-01 6.12793546e-01 -9.65426350e-01 | -2.25702548e-01 6.12793546e-01 -9.65426350e-01
10 6.83624901e-02 -1.87642900e-01 3.31951782e-01 | 6.83624901e-02 -1.87642900e-01 3.31951782e-01
11 6.59240987e-02 2.09799344e-01 -2.36475212e-01 | 6.59240987e-02 2.09799344e-01 -2.36475212e-01
12 9.13391683e-01 -7.76526975e+00 8.11837495e+00 | 9.13391683e-01 -7.76526975e+00 8.11837495e+00
13 -4.04858757e-01 7.25137502e+00 -8.59800976e+00 | -4.04858757e-01 7.25137502e+00 -8.59800976e+00
14 -2.66430809e+00 -9.39890784e-01 -1.64847205e+00 | -2.66430809e+00 -9.39890784e-01 -1.64847205e+00
15 9.74122484e-03 -6.23841027e-02 6.72616198e-02 | 9.74122484e-03 -6.23841027e-02 6.72616198e-02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 5.68923776e-01 6.60959028e-01 -4.89345379e-01
-3.62277736e-01 7.35608294e-01 5.72394340e-01
7.38295726e-01 -1.48369813e-01 6.57955788e-01
Translation vector = 1.39424412e+00 -1.83867873e+00 2.13188842e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 25466.4031386
V(Q*r_1,...,Q*r_N) = 25466.4031386
V(r_1,...,r_N) = 25466.4031386
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.87258441e+03 -3.69427392e+03 -3.23374592e+03 | -2.87258441e+03 -3.69427392e+03 -3.23374592e+03
1 -3.32357679e+03 1.10208772e+04 -3.49645205e+03 | -3.32357679e+03 1.10208772e+04 -3.49645205e+03
2 7.27342776e+02 -1.44018000e+04 -1.80009640e+03 | 7.27342776e+02 -1.44018000e+04 -1.80009640e+03
3 2.01875806e+04 -2.14672706e+03 1.13527472e+04 | 2.01875806e+04 -2.14672706e+03 1.13527472e+04
4 1.65889186e+03 5.04001888e+02 -5.32411105e+03 | 1.65889186e+03 5.04001888e+02 -5.32411105e+03
5 1.52982094e+03 2.49323808e+03 -1.06743446e+03 | 1.52982094e+03 2.49323808e+03 -1.06743446e+03
6 6.12702566e+03 -3.17578111e+03 -1.13930627e+04 | 6.12702566e+03 -3.17578111e+03 -1.13930627e+04
7 4.25156509e+03 3.12685489e+03 3.74232039e+03 | 4.25156509e+03 3.12685489e+03 3.74232039e+03
8 -9.68635808e+03 -7.76495533e+03 -1.26401516e+04 | -9.68635808e+03 -7.76495533e+03 -1.26401516e+04
9 4.94644565e+03 8.99678164e+03 1.31096921e+04 | 4.94644565e+03 8.99678164e+03 1.31096921e+04
10 -2.38811734e+04 -4.38699183e+03 6.13119785e+03 | -2.38811734e+04 -4.38699183e+03 6.13119785e+03
11 -9.11109333e+02 -1.13445041e+02 3.17410976e+03 | -9.11109333e+02 -1.13445041e+02 3.17410976e+03
12 -1.91869153e+03 2.46347239e+03 -1.24169914e+02 | -1.91869153e+03 2.46347239e+03 -1.24169914e+02
13 -1.19352008e+03 5.93045869e+03 -4.21314105e+01 | -1.19352008e+03 5.93045869e+03 -4.21314105e+01
14 -2.62492132e+02 -2.97242768e+03 -5.20542736e+03 | -2.62492132e+02 -2.97242768e+03 -5.20542736e+03
15 4.62083321e+03 4.12071723e+03 6.81671552e+03 | 4.62083321e+03 4.12071723e+03 6.81671552e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -6.36942860e-01 4.81699296e-01 -6.01888347e-01
-7.23392282e-01 -6.43330950e-01 2.50656926e-01
-2.66472137e-01 5.95055524e-01 7.58222608e-01
Translation vector = -3.08602591e+00 -2.25986510e-01 5.43119300e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 712.688016408
V(Q*r_1,...,Q*r_N) = 712.688016408
V(r_1,...,r_N) = 712.688016408
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 8.67790432e+01 7.79574347e+01 -1.20872897e+02 | 8.67790432e+01 7.79574347e+01 -1.20872897e+02
1 5.20375593e+01 -7.35288572e+02 -1.61050936e+02 | 5.20375593e+01 -7.35288572e+02 -1.61050936e+02
2 2.63244015e+01 3.61610043e+01 -1.31128348e+02 | 2.63244015e+01 3.61610043e+01 -1.31128348e+02
3 4.66052562e+01 -3.96821042e+02 -1.18534676e+02 | 4.66052562e+01 -3.96821042e+02 -1.18534676e+02
4 7.76185967e+01 7.38017098e+01 -6.15662480e+01 | 7.76185967e+01 7.38017098e+01 -6.15662480e+01
5 9.67447972e+00 -2.01430638e+02 6.26576748e+01 | 9.67447972e+00 -2.01430638e+02 6.26576748e+01
6 8.07594290e+00 -5.68121443e+01 -6.88517549e+01 | 8.07594290e+00 -5.68121443e+01 -6.88517549e+01
7 7.00955149e+01 -1.86726824e+02 -5.03104532e+01 | 7.00955149e+01 -1.86726824e+02 -5.03104532e+01
8 -2.65660657e+01 7.65527169e+02 2.95187759e+02 | -2.65660657e+01 7.65527169e+02 2.95187759e+02
9 -2.17406804e+02 1.38863651e+02 6.38623513e+01 | -2.17406804e+02 1.38863651e+02 6.38623513e+01
10 -2.09265519e+02 3.94018989e+02 4.63326165e+01 | -2.09265519e+02 3.94018989e+02 4.63326165e+01
11 -1.58613123e+03 -4.43685308e+01 -1.19400899e+01 | -1.58613123e+03 -4.43685308e+01 -1.19400899e+01
12 1.77628761e+02 1.31543023e+02 7.55377897e+01 | 1.77628761e+02 1.31543023e+02 7.55377897e+01
13 2.33666378e+01 -3.36062681e+00 5.36295082e+01 | 2.33666378e+01 -3.36062681e+00 5.36295082e+01
14 1.49345735e+03 6.36959809e+01 8.23472277e+01 | 1.49345735e+03 6.36959809e+01 8.23472277e+01
15 -3.22939300e+01 -5.67605839e+01 4.47004759e+01 | -3.22939300e+01 -5.67605839e+01 4.47004759e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -1.59727346e-01 -1.02163222e-01 -9.81860403e-01
4.03014393e-01 -9.14714357e-01 2.96149495e-02
-9.01147365e-01 -3.90973557e-01 1.87278146e-01
Translation vector = 1.83301341e+00 1.45037034e+00 2.09906935e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -77.1631046133
V(Q*r_1,...,Q*r_N) = -77.1631046133
V(r_1,...,r_N) = -77.1631046133
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -5.67620658e+00 -2.48402816e+00 -5.24932118e+00 | -5.67620658e+00 -2.48402816e+00 -5.24932118e+00
1 5.86541515e-01 -3.35898813e+00 -3.08435717e+00 | 5.86541515e-01 -3.35898813e+00 -3.08435717e+00
2 -5.72958825e+00 -6.33811889e+00 1.01758972e+00 | -5.72958825e+00 -6.33811889e+00 1.01758972e+00
3 -8.48356882e-01 -7.73158350e+00 8.67768587e+00 | -8.48356882e-01 -7.73158350e+00 8.67768587e+00
4 -7.36633063e+00 5.72788275e+00 -4.02762870e+00 | -7.36633063e+00 5.72788275e+00 -4.02762870e+00
5 -1.09244431e+00 1.27866793e+01 2.50833481e+00 | -1.09244431e+00 1.27866793e+01 2.50833481e+00
6 -1.16970871e+01 1.40106024e+00 7.33627280e+00 | -1.16970871e+01 1.40106024e+00 7.33627280e+00
7 -4.72677158e-01 4.66000164e+00 9.23765014e+00 | -4.72677158e-01 4.66000164e+00 9.23765014e+00
8 9.96432054e-01 -2.82831040e+00 -6.45163786e+00 | 9.96432054e-01 -2.82831040e+00 -6.45163786e+00
9 8.43146141e+00 -2.20928854e+00 -4.63001677e+00 | 8.43146141e+00 -2.20928854e+00 -4.63001677e+00
10 4.64494639e-01 -8.23899916e+00 -2.39479801e+00 | 4.64494639e-01 -8.23899916e+00 -2.39479801e+00
11 6.56031098e+00 -5.72880971e+00 2.82469396e+00 | 6.56031098e+00 -5.72880971e+00 2.82469396e+00
12 7.56532190e-01 4.92013526e+00 -9.83831470e+00 | 7.56532190e-01 4.92013526e+00 -9.83831470e+00
13 6.49079102e+00 6.74925955e+00 2.28804687e-01 | 6.49079102e+00 6.74925955e+00 2.28804687e-01
14 4.14051744e+00 3.98300771e-01 -8.04784762e-02 | 4.14051744e+00 3.98300771e-01 -8.04784762e-02
15 4.45560970e+00 2.27480699e+00 3.92552088e+00 | 4.45560970e+00 2.27480699e+00 3.92552088e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.74039650e-01 -6.91725139e-02 -7.35449328e-01
-8.92847352e-02 -9.95935731e-01 1.18430002e-02
-7.33279474e-01 5.76817468e-02 -6.77476221e-01
Translation vector = 7.37089832e-01 -2.45262148e+00 -1.81960185e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 6853.8353186
V(Q*r_1,...,Q*r_N) = 6853.8353186
V(r_1,...,r_N) = 6853.8353186
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 8.85068441e+01 4.57379282e+01 1.57275789e+02 | 8.85068441e+01 4.57379282e+01 1.57275789e+02
1 2.03823632e+02 6.07235141e+02 -8.53955548e+01 | 2.03823632e+02 6.07235141e+02 -8.53955548e+01
2 3.14325646e+02 1.00728294e+03 1.12326998e+03 | 3.14325646e+02 1.00728294e+03 1.12326998e+03
3 5.72062975e+02 -1.09317286e+03 -1.10970243e+03 | 5.72062975e+02 -1.09317286e+03 -1.10970243e+03
4 1.79260693e+03 1.61215797e+04 1.95658493e+04 | 1.79260693e+03 1.61215797e+04 1.95658493e+04
5 -2.00680688e+03 -1.68149482e+04 -1.89095790e+04 | -2.00680688e+03 -1.68149482e+04 -1.89095790e+04
6 6.03966086e+02 2.18021490e+02 4.64989677e+02 | 6.03966086e+02 2.18021490e+02 4.64989677e+02
7 5.37047338e+02 -3.93441347e+02 -7.51132465e-01 | 5.37047338e+02 -3.93441347e+02 -7.51132465e-01
8 -1.89206076e+02 2.67862551e+02 1.22649204e+02 | -1.89206076e+02 2.67862551e+02 1.22649204e+02
9 -1.51740549e+03 2.76251400e+02 4.65300806e+01 | -1.51740549e+03 2.76251400e+02 4.65300806e+01
10 3.29371372e+02 1.17918945e+03 2.10110711e+01 | 3.29371372e+02 1.17918945e+03 2.10110711e+01
11 6.60324414e+02 4.25009241e+03 -7.86719110e+03 | 6.60324414e+02 4.25009241e+03 -7.86719110e+03
12 -4.42457529e+02 1.09666372e+02 3.19002620e+02 | -4.42457529e+02 1.09666372e+02 3.19002620e+02
13 -4.59529257e+02 -5.90241051e+02 -1.77983563e+02 | -4.59529257e+02 -5.90241051e+02 -1.77983563e+02
14 -2.98343600e+01 -4.73057517e+03 7.25561295e+03 | -2.98343600e+01 -4.73057517e+03 7.25561295e+03
15 -4.56795647e+02 -4.60540803e+02 -9.25587885e+02 | -4.56795647e+02 -4.60540803e+02 -9.25587885e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -5.23215552e-01 3.31300110e-01 7.85166049e-01
-3.13062661e-01 -9.31641540e-01 1.84487971e-01
7.92614192e-01 -1.49279197e-01 5.91167036e-01
Translation vector = 2.08303254e+00 2.34166633e+00 -2.17206534e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -1.01498135474
V(Q*r_1,...,Q*r_N) = -1.01498135474
V(r_1,...,r_N) = -1.01498135474
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -5.04562364e-03 -1.02657212e-02 -2.98040308e-05 | -5.04562364e-03 -1.02657212e-02 -2.98040308e-05
1 -5.91842560e-02 -2.89574477e-01 4.77007950e-02 | -5.91842560e-02 -2.89574477e-01 4.77007950e-02
2 1.23547806e-01 -4.40005404e-02 8.54699258e-03 | 1.23547806e-01 -4.40005404e-02 8.54699258e-03
3 1.26464345e-01 2.24441078e-02 -8.58574874e-02 | 1.26464345e-01 2.24441078e-02 -8.58574874e-02
4 -2.09350560e-03 2.65376917e-02 1.38852298e-01 | -2.09350560e-03 2.65376917e-02 1.38852298e-01
5 5.95244110e-01 -6.33022428e-02 5.77803149e-02 | 5.95244110e-01 -6.33022428e-02 5.77803149e-02
6 -5.23100614e-01 2.47315107e-01 6.33256376e-02 | -5.23100614e-01 2.47315107e-01 6.33256376e-02
7 6.42349267e-02 1.29645716e-01 -3.77568239e-02 | 6.42349267e-02 1.29645716e-01 -3.77568239e-02
8 -7.72063439e-02 2.86328661e-01 -1.99608665e-01 | -7.72063439e-02 2.86328661e-01 -1.99608665e-01
9 -4.06542243e-02 3.02856343e-02 1.04097676e+00 | -4.06542243e-02 3.02856343e-02 1.04097676e+00
10 -2.05358889e-01 2.69662828e-01 -5.22571062e-01 | -2.05358889e-01 2.69662828e-01 -5.22571062e-01
11 2.10814976e-01 -3.86205816e-01 4.11018579e-01 | 2.10814976e-01 -3.86205816e-01 4.11018579e-01
12 -1.37840005e-02 -3.69660687e-01 -7.70686840e-01 | -1.37840005e-02 -3.69660687e-01 -7.70686840e-01
13 -1.17160664e-01 3.98280502e-02 2.53833847e-02 | -1.17160664e-01 3.98280502e-02 2.53833847e-02
14 -1.00788941e+00 1.83811919e+00 -2.63170278e+00 | -1.00788941e+00 1.83811919e+00 -2.63170278e+00
15 9.31171371e-01 -1.72715750e+00 2.45462870e+00 | 9.31171371e-01 -1.72715750e+00 2.45462870e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -4.00079276e-01 9.14193669e-01 6.47032318e-02
7.87119264e-01 3.78913751e-01 -4.86690490e-01
-4.69446309e-01 -1.43785618e-01 -8.71174988e-01
Translation vector = -2.46337781e+00 1.39989902e+00 1.35707659e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -41.5360625126
V(Q*r_1,...,Q*r_N) = -41.5360625126
V(r_1,...,r_N) = -41.5360625126
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.23733290e+00 1.74062183e+00 -3.01715648e+00 | 1.23733290e+00 1.74062183e+00 -3.01715648e+00
1 7.11617197e+00 -5.77207639e+00 -4.58461637e+00 | 7.11617197e+00 -5.77207639e+00 -4.58461637e+00
2 -3.83563413e+00 2.70645692e+00 3.89393991e-02 | -3.83563413e+00 2.70645692e+00 3.89393991e-02
3 -4.67648044e+00 5.03734718e-01 -1.48947123e+00 | -4.67648044e+00 5.03734718e-01 -1.48947123e+00
4 -2.10734401e+00 -7.92691540e-01 -1.66882610e-01 | -2.10734401e+00 -7.92691540e-01 -1.66882610e-01
5 5.75823677e+00 -5.94085448e+00 -5.56755621e+00 | 5.75823677e+00 -5.94085448e+00 -5.56755621e+00
6 -4.58696649e+00 4.23072813e+00 3.87377921e+00 | -4.58696649e+00 4.23072813e+00 3.87377921e+00
7 -1.72283867e+00 -3.89778242e+00 5.34124798e-01 | -1.72283867e+00 -3.89778242e+00 5.34124798e-01
8 -1.56480397e+01 -1.61329679e+01 4.69121950e+01 | -1.56480397e+01 -1.61329679e+01 4.69121950e+01
9 2.49801798e+01 1.83152627e+01 -4.73807411e+01 | 2.49801798e+01 1.83152627e+01 -4.73807411e+01
10 -6.36384353e+00 3.01939459e+00 1.02397350e+01 | -6.36384353e+00 3.01939459e+00 1.02397350e+01
11 -4.61078971e+00 1.75037433e+00 -1.23007750e+01 | -4.61078971e+00 1.75037433e+00 -1.23007750e+01
12 -3.59818061e+00 2.86911722e+00 -9.96584958e-01 | -3.59818061e+00 2.86911722e+00 -9.96584958e-01
13 -2.97760452e+00 1.03069256e+00 2.32374747e+00 | -2.97760452e+00 1.03069256e+00 2.32374747e+00
14 1.23153135e+01 -2.34878235e+00 8.57255580e+00 | 1.23153135e+01 -2.34878235e+00 8.57255580e+00
15 -1.27951309e+00 -1.28122797e+00 3.00870726e+00 | -1.27951309e+00 -1.28122797e+00 3.00870726e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -8.62564164e-01 -4.98947638e-01 -8.38708389e-02
-4.46559733e-01 6.72857349e-01 5.89785887e-01
-2.37839165e-01 5.46181510e-01 -8.03192561e-01
Translation vector = -2.09768742e+00 1.93635674e+00 -1.31142459e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 67.587781481
V(Q*r_1,...,Q*r_N) = 67.587781481
V(r_1,...,r_N) = 67.587781481
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 8.53452296e+00 -4.00283092e+00 -2.48330815e-01 | 8.53452296e+00 -4.00283092e+00 -2.48330815e-01
1 -1.73414334e+01 -6.68319961e+00 -7.92206361e+00 | -1.73414334e+01 -6.68319961e+00 -7.92206361e+00
2 7.00982208e+01 -4.40852116e+01 3.46821213e+01 | 7.00982208e+01 -4.40852116e+01 3.46821213e+01
3 -8.98204402e+01 3.25227567e+01 -2.69495590e+01 | -8.98204402e+01 3.25227567e+01 -2.69495590e+01
4 1.39128887e+01 2.12405764e+01 4.81086201e+01 | 1.39128887e+01 2.12405764e+01 4.81086201e+01
5 1.46403489e+01 9.25095731e+00 3.69292073e+01 | 1.46403489e+01 9.25095731e+00 3.69292073e+01
6 5.40507922e+01 -2.77937201e+01 1.73601670e+01 | 5.40507922e+01 -2.77937201e+01 1.73601670e+01
7 -5.53366975e+01 2.95121242e+01 -6.89612585e+00 | -5.53366975e+01 2.95121242e+01 -6.89612585e+00
8 2.44372924e+02 -1.38151677e+02 8.88105080e+01 | 2.44372924e+02 -1.38151677e+02 8.88105080e+01
9 -2.36038855e+02 1.64081661e+02 -1.00100623e+02 | -2.36038855e+02 1.64081661e+02 -1.00100623e+02
10 8.40065122e-01 -2.54386220e+01 -5.00391223e+01 | 8.40065122e-01 -2.54386220e+01 -5.00391223e+01
11 -5.14968510e+00 3.58247793e+00 -4.56092398e-01 | -5.14968510e+00 3.58247793e+00 -4.56092398e-01
12 -4.84156465e-01 2.27716654e+00 8.06470652e+00 | -4.84156465e-01 2.27716654e+00 8.06470652e+00
13 2.39884535e+01 6.80778622e+01 2.19802418e+00 | 2.39884535e+01 6.80778622e+01 2.19802418e+00
14 2.25756017e+02 -2.22212404e+02 7.65528960e+01 | 2.25756017e+02 -2.22212404e+02 7.65528960e+01
15 -2.52022966e+02 1.37822084e+02 -1.20094333e+02 | -2.52022966e+02 1.37822084e+02 -1.20094333e+02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -5.11420619e-01 -5.96972833e-01 6.18120043e-01
-4.31996911e-01 8.00409526e-01 4.15599879e-01
-7.42851008e-01 -5.44796020e-02 -6.67236355e-01
Translation vector = -2.28830871e-02 -2.17669570e+00 2.26518798e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 38207.2240665
V(Q*r_1,...,Q*r_N) = 38207.2240665
V(r_1,...,r_N) = 38207.2240665
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 3.47832496e+03 -5.63755179e+03 5.06671951e+03 | 3.47832496e+03 -5.63755179e+03 5.06671951e+03
1 1.62811232e+03 -6.39791728e+03 -7.00576007e+03 | 1.62811232e+03 -6.39791728e+03 -7.00576007e+03
2 8.09404629e+02 -7.04981866e+03 1.17015406e+03 | 8.09404629e+02 -7.04981866e+03 1.17015406e+03
3 -9.19368108e+03 -2.04881347e+04 -3.38247669e+03 | -9.19368108e+03 -2.04881347e+04 -3.38247669e+03
4 -5.72205974e+03 5.42266878e+03 1.01990226e+04 | -5.72205974e+03 5.42266878e+03 1.01990226e+04
5 -2.58970093e+04 6.21152172e+03 1.89946187e+02 | -2.58970093e+04 6.21152172e+03 1.89946187e+02
6 -8.57775527e+03 -4.76401422e+02 3.26674205e+03 | -8.57775527e+03 -4.76401422e+02 3.26674205e+03
7 -6.04535205e+03 9.05777097e+02 -9.60170442e+02 | -6.04535205e+03 9.05777097e+02 -9.60170442e+02
8 7.85094781e+03 -1.82797164e+03 2.62907747e+03 | 7.85094781e+03 -1.82797164e+03 2.62907747e+03
9 5.38894587e+03 3.96590204e+03 -3.72473561e+03 | 5.38894587e+03 3.96590204e+03 -3.72473561e+03
10 1.22749871e+04 -1.66558481e+04 2.06399380e+04 | 1.22749871e+04 -1.66558481e+04 2.06399380e+04
11 -1.62794490e+03 4.82052621e+03 -3.59754069e+04 | -1.62794490e+03 4.82052621e+03 -3.59754069e+04
12 2.32193780e+04 1.24097110e+04 8.86599689e+03 | 2.32193780e+04 1.24097110e+04 8.86599689e+03
13 -9.00664986e+01 1.70917580e+03 -1.30932767e+03 | -9.00664986e+01 1.70917580e+03 -1.30932767e+03
14 2.80169252e+03 2.15338862e+04 2.65233170e+03 | 2.80169252e+03 2.15338862e+04 2.65233170e+03
15 -2.97924351e+02 1.55447471e+03 -2.32205106e+03 | -2.97924351e+02 1.55447471e+03 -2.32205106e+03
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.02308886e-01 7.86488649e-01 1.36600183e-01
-5.39775542e-01 2.75195953e-01 7.95556127e-01
5.88104046e-01 -5.52903963e-01 5.90280305e-01
Translation vector = 7.69626980e-01 -2.57074692e+00 -1.63356635e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -51.103858059
V(Q*r_1,...,Q*r_N) = -51.103858059
V(r_1,...,r_N) = -51.103858059
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.16986637e+01 -2.45849287e+00 -4.26319486e+00 | -1.16986637e+01 -2.45849287e+00 -4.26319486e+00
1 2.57359089e+01 3.79415047e+01 -7.04291351e+00 | 2.57359089e+01 3.79415047e+01 -7.04291351e+00
2 -5.80658125e+00 -2.64911707e+01 1.21216856e+01 | -5.80658125e+00 -2.64911707e+01 1.21216856e+01
3 -1.38274648e+00 9.87830476e-01 2.17371817e+01 | -1.38274648e+00 9.87830476e-01 2.17371817e+01
4 -1.36203456e+01 -6.74770585e+00 -4.52884549e+00 | -1.36203456e+01 -6.74770585e+00 -4.52884549e+00
5 2.47482681e+01 4.23435735e+00 -5.02301262e+01 | 2.47482681e+01 4.23435735e+00 -5.02301262e+01
6 -4.45995458e+01 -1.51826486e+01 -4.04700561e+01 | -4.45995458e+01 -1.51826486e+01 -4.04700561e+01
7 5.53883861e+01 3.95491680e+00 1.23662770e+01 | 5.53883861e+01 3.95491680e+00 1.23662770e+01
8 4.14836158e+00 -3.79713510e+00 -2.25625872e+00 | 4.14836158e+00 -3.79713510e+00 -2.25625872e+00
9 1.63035679e+00 1.73130583e+00 6.62592136e+01 | 1.63035679e+00 1.73130583e+00 6.62592136e+01
10 -4.12775439e+00 1.70127708e+00 -1.78800725e+00 | -4.12775439e+00 1.70127708e+00 -1.78800725e+00
11 -1.49213329e+01 -8.16237413e+00 3.02271938e+01 | -1.49213329e+01 -8.16237413e+00 3.02271938e+01
12 -1.31434015e+01 -2.25765320e+00 -5.88728301e+01 | -1.31434015e+01 -2.25765320e+00 -5.88728301e+01
13 -2.79910291e-01 -4.24698944e+00 1.74746811e+00 | -2.79910291e-01 -4.24698944e+00 1.74746811e+00
14 -7.06349677e+01 -2.28186002e+01 -5.49587435e+00 | -7.06349677e+01 -2.28186002e+01 -5.49587435e+00
15 6.85639682e+01 4.16115779e+01 3.04890868e+01 | 6.85639682e+01 4.16115779e+01 3.04890868e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 3.73039161e-01 5.54282429e-01 -7.44051593e-01
2.27506796e-03 -8.02483133e-01 -5.96670466e-01
-9.27812809e-01 2.20888682e-01 -3.00618665e-01
Translation vector = -1.88517690e+00 -1.49048193e+00 2.02340704e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 52.933130466
V(Q*r_1,...,Q*r_N) = 52.933130466
V(r_1,...,r_N) = 52.933130466
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -8.59596669e+01 1.54387898e+01 2.60288142e+02 | -8.59596669e+01 1.54387898e+01 2.60288142e+02
1 -5.95429766e+01 6.05975285e+00 -2.35091536e+00 | -5.95429766e+01 6.05975285e+00 -2.35091536e+00
2 9.61091676e+01 3.92057229e+01 -2.79461275e+02 | 9.61091676e+01 3.92057229e+01 -2.79461275e+02
3 -8.00339572e+01 3.85555957e+01 -1.54788691e+02 | -8.00339572e+01 3.85555957e+01 -1.54788691e+02
4 4.25258350e+01 9.50699919e+00 8.09452163e+01 | 4.25258350e+01 9.50699919e+00 8.09452163e+01
5 -6.08398271e+00 -4.84886409e+01 4.18958282e+01 | -6.08398271e+00 -4.84886409e+01 4.18958282e+01
6 1.35822923e+02 8.66699743e+01 1.48718448e+02 | 1.35822923e+02 8.66699743e+01 1.48718448e+02
7 1.00274050e+02 -7.86770053e+01 -6.23793436e+01 | 1.00274050e+02 -7.86770053e+01 -6.23793436e+01
8 -1.61292469e+01 9.95816441e+00 8.16451923e+00 | -1.61292469e+01 9.95816441e+00 8.16451923e+00
9 -8.75024316e+01 -7.88296375e+01 2.92777973e+01 | -8.75024316e+01 -7.88296375e+01 2.92777973e+01
10 3.54502211e+00 1.48620937e+02 -4.52849369e+01 | 3.54502211e+00 1.48620937e+02 -4.52849369e+01
11 -6.26230233e+01 -2.04285200e+01 -9.55746986e+01 | -6.26230233e+01 -2.04285200e+01 -9.55746986e+01
12 -3.75754866e+01 2.31279739e+02 2.17970561e+02 | -3.75754866e+01 2.31279739e+02 2.17970561e+02
13 4.45646214e+01 -2.66487703e+02 -1.64164519e+02 | 4.45646214e+01 -2.66487703e+02 -1.64164519e+02
14 -1.59797909e+01 1.91896202e+01 8.06925364e+01 | -1.59797909e+01 1.91896202e+01 8.06925364e+01
15 2.85889439e+01 -1.11573789e+02 -6.39486681e+01 | 2.85889439e+01 -1.11573789e+02 -6.39486681e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -5.39664834e-01 -5.28475392e-01 -6.55343900e-01
-8.21906809e-01 4.99282888e-01 2.74200281e-01
1.82293895e-01 6.86607863e-01 -7.03802940e-01
Translation vector = 3.78404452e-01 -1.12523650e+00 2.90865214e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -0.697149383051
V(Q*r_1,...,Q*r_N) = -0.697149383051
V(r_1,...,r_N) = -0.697149383051
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -6.80947710e+00 -1.50116437e-01 -3.09427383e-01 | -6.80947710e+00 -1.50116437e-01 -3.09427383e-01
1 2.20212509e+02 2.28945658e+02 3.16391038e+02 | 2.20212509e+02 2.28945658e+02 3.16391038e+02
2 -4.47641053e+00 6.45258792e+00 -1.28831600e+00 | -4.47641053e+00 6.45258792e+00 -1.28831600e+00
3 5.76383815e+01 -2.03821243e+02 2.60460033e+01 | 5.76383815e+01 -2.03821243e+02 2.60460033e+01
4 1.11397137e+02 1.05936892e+01 -1.72910363e+01 | 1.11397137e+02 1.05936892e+01 -1.72910363e+01
5 -1.46903426e+02 6.25563390e+01 9.14906057e+00 | -1.46903426e+02 6.25563390e+01 9.14906057e+00
6 3.43704269e+01 -8.26652889e+01 -8.25844096e+00 | 3.43704269e+01 -8.26652889e+01 -8.25844096e+00
7 -4.42723215e+00 -1.54731077e+00 1.94821778e+01 | -4.42723215e+00 -1.54731077e+00 1.94821778e+01
8 6.81312964e+01 -2.69497479e+00 -7.12958234e+00 | 6.81312964e+01 -2.69497479e+00 -7.12958234e+00
9 -7.57997892e+01 2.38299797e+01 6.78109513e+00 | -7.57997892e+01 2.38299797e+01 6.78109513e+00
10 -1.96346408e+02 -2.87421151e+02 -2.97227188e+02 | -1.96346408e+02 -2.87421151e+02 -2.97227188e+02
11 -5.16716213e+00 2.85740836e-01 1.32221546e+00 | -5.16716213e+00 2.85740836e-01 1.32221546e+00
12 3.01973503e+01 2.64779383e+01 8.52865380e-01 | 3.01973503e+01 2.64779383e+01 8.52865380e-01
13 -3.89360405e+01 -3.26742439e+00 1.84877153e+00 | -3.89360405e+01 -3.26742439e+00 1.84877153e+00
14 -4.28567052e+01 2.21879628e+02 -4.77768061e+01 | -4.28567052e+01 2.21879628e+02 -4.77768061e+01
15 -2.24450913e-01 5.45949361e-01 -2.59243030e+00 | -2.24450913e-01 5.45949361e-01 -2.59243030e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 2.42320192e-01 7.82419795e-01 5.73672545e-01
5.22086590e-01 -6.03542790e-01 6.02628985e-01
8.17744775e-01 1.53477572e-01 -5.54741488e-01
Translation vector = 1.64278192e+00 -1.11771698e+00 -2.43342983e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2344.90897702
V(Q*r_1,...,Q*r_N) = 2344.90897702
V(r_1,...,r_N) = 2344.90897702
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -5.34798978e+02 -2.48194164e+01 -1.70299464e+02 | -5.34798978e+02 -2.48194164e+01 -1.70299464e+02
1 -1.41647329e+02 1.16680511e+03 -1.98946181e+02 | -1.41647329e+02 1.16680511e+03 -1.98946181e+02
2 -5.44255640e+02 1.18165695e+02 2.73948267e+02 | -5.44255640e+02 1.18165695e+02 2.73948267e+02
3 7.21741893e+01 5.92910591e+02 2.61601103e+02 | 7.21741893e+01 5.92910591e+02 2.61601103e+02
4 -6.24519111e+01 -1.20336656e+03 -1.68310889e+02 | -6.24519111e+01 -1.20336656e+03 -1.68310889e+02
5 5.00041832e+02 -8.20154443e+02 -1.83337374e+02 | 5.00041832e+02 -8.20154443e+02 -1.83337374e+02
6 -2.86743064e+02 -6.64897974e+02 1.02757707e+03 | -2.86743064e+02 -6.64897974e+02 1.02757707e+03
7 4.48709736e+02 -1.80355152e+02 8.23853091e+02 | 4.48709736e+02 -1.80355152e+02 8.23853091e+02
8 -1.67931055e+03 -2.78260831e+02 -3.94696745e+02 | -1.67931055e+03 -2.78260831e+02 -3.94696745e+02
9 1.77048186e+03 4.46591944e+02 -1.71632387e+02 | 1.77048186e+03 4.46591944e+02 -1.71632387e+02
10 -1.04992063e+03 -4.45019810e+00 5.90201503e+00 | -1.04992063e+03 -4.45019810e+00 5.90201503e+00
11 8.71875010e+02 3.86811807e+02 3.04866866e+02 | 8.71875010e+02 3.86811807e+02 3.04866866e+02
12 4.28561271e+02 -2.37579399e+02 -8.39192358e+02 | 4.28561271e+02 -2.37579399e+02 -8.39192358e+02
13 1.59901137e+02 -1.63595571e+02 -5.22800266e+02 | 1.59901137e+02 -1.63595571e+02 -5.22800266e+02
14 -5.91927122e+02 5.27077371e+02 -4.33300906e+02 | -5.91927122e+02 5.27077371e+02 -4.33300906e+02
15 6.39310190e+02 3.39117022e+02 3.84768162e+02 | 6.39310190e+02 3.39117022e+02 3.84768162e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 8.15772720e-01 3.14765775e-01 -4.85218896e-01
5.77342318e-01 -4.93226987e-01 6.50694235e-01
-3.45067789e-02 -8.10956008e-01 -5.84088723e-01
Translation vector = -6.39915294e-01 7.75322486e-01 2.97640519e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 3023.48776902
V(Q*r_1,...,Q*r_N) = 3023.48776902
V(r_1,...,r_N) = 3023.48776902
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.14342935e+02 -4.00304683e+02 5.86198536e+02 | -1.14342935e+02 -4.00304683e+02 5.86198536e+02
1 -4.25107447e+02 6.14558819e+02 5.61811499e+02 | -4.25107447e+02 6.14558819e+02 5.61811499e+02
2 -2.72127071e+02 -8.04325737e+02 1.75681141e+03 | -2.72127071e+02 -8.04325737e+02 1.75681141e+03
3 5.56854159e+02 1.05961145e+03 -1.36011504e+03 | 5.56854159e+02 1.05961145e+03 -1.36011504e+03
4 -2.43554000e+01 -2.06062342e+02 2.70536840e+01 | -2.43554000e+01 -2.06062342e+02 2.70536840e+01
5 4.96684857e+01 -1.10709068e+03 -5.29073615e+02 | 4.96684857e+01 -1.10709068e+03 -5.29073615e+02
6 1.41965238e+03 -6.09834981e+02 1.22696454e+02 | 1.41965238e+03 -6.09834981e+02 1.22696454e+02
7 5.45516624e+02 1.41486279e+02 -1.11015451e+02 | 5.45516624e+02 1.41486279e+02 -1.11015451e+02
8 -5.56973205e+02 1.97327827e+02 1.92769944e+02 | -5.56973205e+02 1.97327827e+02 1.92769944e+02
9 -2.62445644e+03 1.14601651e+03 2.82585086e+01 | -2.62445644e+03 1.14601651e+03 2.82585086e+01
10 1.22432836e+02 2.42824584e+02 8.10001112e+02 | 1.22432836e+02 2.42824584e+02 8.10001112e+02
11 2.99502948e+02 1.29713813e+03 1.42447444e+02 | 2.99502948e+02 1.29713813e+03 1.42447444e+02
12 -1.07946039e+03 -6.58408538e+02 -7.64762771e+02 | -1.07946039e+03 -6.58408538e+02 -7.64762771e+02
13 -4.18751843e+02 -3.07910465e+02 -9.82187514e+02 | -4.18751843e+02 -3.07910465e+02 -9.82187514e+02
14 2.09311102e+03 -1.01689326e+03 1.15260928e+02 | 2.09311102e+03 -1.01689326e+03 1.15260928e+02
15 4.28836281e+02 4.11867087e+02 -5.96155125e+02 | 4.28836281e+02 4.11867087e+02 -5.96155125e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 9.47039181e-02 -1.84099143e-01 9.78334643e-01
8.36761836e-01 5.47126618e-01 2.19566152e-02
-5.39315118e-01 8.16553715e-01 2.05862172e-01
Translation vector = -2.16775165e+00 -2.24445876e+00 -3.64502444e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 469.742654572
V(Q*r_1,...,Q*r_N) = 469.742654572
V(r_1,...,r_N) = 469.742654572
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -9.95025150e+01 -1.97446532e+02 -2.12567611e+01 | -9.95025150e+01 -1.97446532e+02 -2.12567611e+01
1 9.76164870e+01 1.36167542e+02 1.63943547e+02 | 9.76164870e+01 1.36167542e+02 1.63943547e+02
2 -7.28057905e+01 1.63652157e+01 -1.40844054e+02 | -7.28057905e+01 1.63652157e+01 -1.40844054e+02
3 7.63649629e+01 6.28709160e+01 -1.51033668e+02 | 7.63649629e+01 6.28709160e+01 -1.51033668e+02
4 -2.44130569e+02 -2.56875118e+02 -6.46802640e+01 | -2.44130569e+02 -2.56875118e+02 -6.46802640e+01
5 6.82685783e+01 3.72729996e+02 1.11838618e+02 | 6.82685783e+01 3.72729996e+02 1.11838618e+02
6 -3.90614567e+02 -4.56157909e+02 -1.39477111e+02 | -3.90614567e+02 -4.56157909e+02 -1.39477111e+02
7 1.63749938e+02 5.23218086e+02 2.63668175e+02 | 1.63749938e+02 5.23218086e+02 2.63668175e+02
8 -2.26261975e+01 -9.57322289e+01 -3.02963765e+01 | -2.26261975e+01 -9.57322289e+01 -3.02963765e+01
9 1.60018068e+02 8.28761383e+01 -1.13025156e+02 | 1.60018068e+02 8.28761383e+01 -1.13025156e+02
10 7.58552528e+01 -1.07393659e+01 -8.25548225e+01 | 7.58552528e+01 -1.07393659e+01 -8.25548225e+01
11 7.45524884e+01 2.36197700e+01 -2.46400348e+01 | 7.45524884e+01 2.36197700e+01 -2.46400348e+01
12 -1.14330515e+02 -3.78081597e+02 1.13103628e+02 | -1.14330515e+02 -3.78081597e+02 1.13103628e+02
13 1.48765240e+02 2.27396668e+02 8.91947820e+01 | 1.48765240e+02 2.27396668e+02 8.91947820e+01
14 -6.33461762e+01 -2.19788932e+02 -7.06739388e+01 | -6.33461762e+01 -2.19788932e+02 -7.06739388e+01
15 1.42165315e+02 1.69577350e+02 9.67334366e+01 | 1.42165315e+02 1.69577350e+02 9.67334366e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 8.13948571e-01 -7.29678880e-02 -5.76336197e-01
-4.71687401e-01 4.96105501e-01 -7.28965244e-01
3.39114612e-01 8.65190742e-01 3.69386330e-01
Translation vector = -1.23106419e+00 3.99721130e-01 2.86257024e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 4067.17259609
V(Q*r_1,...,Q*r_N) = 4067.17259609
V(r_1,...,r_N) = 4067.17259609
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.97662947e+02 5.47371481e+02 -1.12866450e+03 | -2.97662947e+02 5.47371481e+02 -1.12866450e+03
1 -6.95684527e+02 2.89645552e+01 1.38109733e+03 | -6.95684527e+02 2.89645552e+01 1.38109733e+03
2 1.37417788e+03 -1.38320453e+00 -8.53698323e+02 | 1.37417788e+03 -1.38320453e+00 -8.53698323e+02
3 5.46117838e+02 -8.74209336e+01 1.33971575e+02 | 5.46117838e+02 -8.74209336e+01 1.33971575e+02
4 -3.63024718e+02 6.71930869e+02 -6.69436717e+02 | -3.63024718e+02 6.71930869e+02 -6.69436717e+02
5 -3.13419878e+03 1.49807929e+02 3.21211286e+03 | -3.13419878e+03 1.49807929e+02 3.21211286e+03
6 3.44494173e+03 -2.09256550e+02 -2.57118540e+03 | 3.44494173e+03 -2.09256550e+02 -2.57118540e+03
7 3.10032372e+02 -1.15388861e+01 3.16761529e+02 | 3.10032372e+02 -1.15388861e+01 3.16761529e+02
8 -5.04872962e+02 1.77957368e+02 -1.36013698e+03 | -5.04872962e+02 1.77957368e+02 -1.36013698e+03
9 3.79324113e+02 -5.85617089e+03 1.19879840e+03 | 3.79324113e+02 -5.85617089e+03 1.19879840e+03
10 2.28215911e+02 -8.38416934e+02 -5.70610474e+02 | 2.28215911e+02 -8.38416934e+02 -5.70610474e+02
11 1.44519577e+02 -2.60689873e+03 -9.13308293e+01 | 1.44519577e+02 -2.60689873e+03 -9.13308293e+01
12 -1.19622777e+03 5.65812549e+03 3.67096488e+02 | -1.19622777e+03 5.65812549e+03 3.67096488e+02
13 -6.48071360e+01 -1.15711920e+01 2.13960253e+02 | -6.48071360e+01 -1.15711920e+01 2.13960253e+02
14 -1.60691209e+02 2.51068227e+03 -1.58980472e+01 | -1.60691209e+02 2.51068227e+03 -1.58980472e+01
15 -1.01593671e+01 -1.22182647e+02 4.37162845e+02 | -1.01593671e+01 -1.22182647e+02 4.37162845e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 8.46175639e-01 -5.07308281e-01 -1.63171985e-01
-4.05641651e-01 -4.14588967e-01 -8.14598576e-01
3.45603298e-01 7.55482824e-01 -5.56600452e-01
Translation vector = 1.71294325e+00 4.30914531e-01 2.59802665e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -1.05021689427
V(Q*r_1,...,Q*r_N) = -1.05021689427
V(r_1,...,r_N) = -1.05021689427
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.50964542e-02 -7.70083910e-02 2.16882264e-02 | 1.50964542e-02 -7.70083910e-02 2.16882264e-02
1 8.76328951e-02 -2.22518143e-01 6.65436544e-02 | 8.76328951e-02 -2.22518143e-01 6.65436544e-02
2 -1.16655580e-01 -1.13251151e-01 -7.03825989e-03 | -1.16655580e-01 -1.13251151e-01 -7.03825989e-03
3 -1.93318979e-01 1.05198631e-02 -3.55048246e-02 | -1.93318979e-01 1.05198631e-02 -3.55048246e-02
4 6.65923552e-02 -6.78524687e-02 -4.01414959e-02 | 6.65923552e-02 -6.78524687e-02 -4.01414959e-02
5 2.07174998e-01 -4.47968668e-02 -1.60301969e-01 | 2.07174998e-01 -4.47968668e-02 -1.60301969e-01
6 -4.49618610e-02 -1.68551294e-01 -1.75779646e-01 | -4.49618610e-02 -1.68551294e-01 -1.75779646e-01
7 -6.65618483e-02 9.14096280e-02 -1.89030924e-01 | -6.65618483e-02 9.14096280e-02 -1.89030924e-01
8 3.88087417e-02 -4.10457736e-02 1.05067786e-01 | 3.88087417e-02 -4.10457736e-02 1.05067786e-01
9 5.11804616e-02 1.13234239e-01 1.93991728e-01 | 5.11804616e-02 1.13234239e-01 1.93991728e-01
10 -1.72382501e-01 4.13313152e-02 1.87725790e-01 | -1.72382501e-01 4.13313152e-02 1.87725790e-01
11 -7.39540945e-02 1.00741636e-01 6.36586089e-02 | -7.39540945e-02 1.00741636e-01 6.36586089e-02
12 1.54869315e-01 -2.53238908e-02 3.25082567e-02 | 1.54869315e-01 -2.53238908e-02 3.25082567e-02
13 7.54155841e-02 6.14445715e-02 1.18332656e-03 | 7.54155841e-02 6.14445715e-02 1.18332656e-03
14 -2.60890210e-02 2.60326332e-01 -3.16365641e-02 | -2.60890210e-02 2.60326332e-01 -3.16365641e-02
15 -2.84692085e-03 8.13403932e-02 -3.29336941e-02 | -2.84692085e-03 8.13403932e-02 -3.29336941e-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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -7.89377777e-01 -9.83759692e-03 6.13828923e-01
4.94471532e-01 5.82400191e-01 6.45219282e-01
-3.63841489e-01 8.12842690e-01 -4.54869357e-01
Translation vector = -3.07326610e+00 -5.68032145e-01 -3.19342106e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -35.5658346002
V(Q*r_1,...,Q*r_N) = -35.5658346002
V(r_1,...,r_N) = -35.5658346002
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.08254625e+00 -1.51471970e+01 3.28019462e+00 | 1.08254625e+00 -1.51471970e+01 3.28019462e+00
1 -6.22744819e+00 2.19706732e+01 3.22145739e+00 | -6.22744819e+00 2.19706732e+01 3.22145739e+00
2 -2.01942578e+00 4.25475603e-01 -4.07753689e-01 | -2.01942578e+00 4.25475603e-01 -4.07753689e-01
3 -4.31317669e+01 1.67476044e+01 3.39510885e+01 | -4.31317669e+01 1.67476044e+01 3.39510885e+01
4 -4.73855891e+00 -2.94438008e+00 2.79345491e+00 | -4.73855891e+00 -2.94438008e+00 2.79345491e+00
5 -2.98188478e+00 -6.16272455e+00 2.18035226e+01 | -2.98188478e+00 -6.16272455e+00 2.18035226e+01
6 8.97855666e-01 1.34118380e+00 -1.46701089e+00 | 8.97855666e-01 1.34118380e+00 -1.46701089e+00
7 1.08177279e+00 -2.01268120e+00 -4.54064086e-01 | 1.08177279e+00 -2.01268120e+00 -4.54064086e-01
8 1.26934964e+01 -3.29564118e+01 -6.13167117e+00 | 1.26934964e+01 -3.29564118e+01 -6.13167117e+00
9 -2.65203582e+00 3.35941773e+01 -9.06452299e+00 | -2.65203582e+00 3.35941773e+01 -9.06452299e+00
10 4.45833200e+01 -1.90151610e+01 -3.03464974e+01 | 4.45833200e+01 -1.90151610e+01 -3.03464974e+01
11 1.79175048e+00 2.06387558e+00 6.98056182e-01 | 1.79175048e+00 2.06387558e+00 6.98056182e-01
12 6.14436234e+00 -2.09867164e-01 3.12027191e+00 | 6.14436234e+00 -2.09867164e-01 3.12027191e+00
13 8.81555419e+00 4.20993638e+00 5.18339335e+00 | 8.81555419e+00 4.20993638e+00 5.18339335e+00
14 -1.40506332e+01 -3.75803680e+00 -2.48764379e+01 | -1.40506332e+01 -3.75803680e+00 -2.48764379e+01
15 -1.28890453e+00 1.85353327e+00 -1.30348125e+00 | -1.28890453e+00 1.85353327e+00 -1.30348125e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -3.79218449e-01 3.89893152e-01 8.39152369e-01
-8.42002636e-01 -5.21466267e-01 -1.38219007e-01
3.83699009e-01 -7.58983704e-01 5.26040690e-01
Translation vector = 4.67813863e-01 -2.32523636e+00 2.06010448e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2.7440789354
V(Q*r_1,...,Q*r_N) = 2.7440789354
V(r_1,...,r_N) = 2.7440789354
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.82101374e+00 1.76771398e+00 -7.58418614e-01 | -1.82101374e+00 1.76771398e+00 -7.58418614e-01
1 -5.00364080e+01 -7.16576106e+00 4.11637588e+00 | -5.00364080e+01 -7.16576106e+00 4.11637588e+00
2 -1.24310006e+01 2.38308493e+01 -1.64121804e+00 | -1.24310006e+01 2.38308493e+01 -1.64121804e+00
3 6.06418323e+00 -3.58468465e+01 1.18420927e+01 | 6.06418323e+00 -3.58468465e+01 1.18420927e+01
4 -1.51239357e+01 2.86348549e+01 -6.83437127e+00 | -1.51239357e+01 2.86348549e+01 -6.83437127e+00
5 1.59894325e+01 -3.07166599e+01 -7.21453199e+00 | 1.59894325e+01 -3.07166599e+01 -7.21453199e+00
6 -1.96107264e+00 1.95094091e+00 -1.62998411e+01 | -1.96107264e+00 1.95094091e+00 -1.62998411e+01
7 -1.91400006e+01 -3.03478184e+01 -1.86495109e+01 | -1.91400006e+01 -3.03478184e+01 -1.86495109e+01
8 -1.22031356e+01 2.32930127e+01 7.90529001e-01 | -1.22031356e+01 2.32930127e+01 7.90529001e-01
9 2.48651841e+01 -1.88549548e+01 2.88891066e+00 | 2.48651841e+01 -1.88549548e+01 2.88891066e+00
10 -2.68080280e+01 3.08043558e+01 2.02544260e+01 | -2.68080280e+01 3.08043558e+01 2.02544260e+01
11 2.36290683e+01 -3.07288727e+01 9.30561790e+00 | 2.36290683e+01 -3.07288727e+01 9.30561790e+00
12 4.66441982e+01 2.24093790e+01 -2.18394592e+01 | 4.66441982e+01 2.24093790e+01 -2.18394592e+01
13 9.51961416e+00 3.66486840e-02 -1.49028427e+00 | 9.51961416e+00 3.66486840e-02 -1.49028427e+00
14 6.76291024e+00 2.81835859e+01 2.33577812e+01 | 6.76291024e+00 2.81835859e+01 2.33577812e+01
15 6.05000441e+00 -7.25042778e+00 2.17190198e+00 | 6.05000441e+00 -7.25042778e+00 2.17190198e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -5.62768391e-01 -2.03858563e-01 -8.01082657e-01
4.28944678e-01 7.56401010e-01 -4.93825856e-01
7.06610360e-01 -6.21529725e-01 -3.38234534e-01
Translation vector = 2.62729508e+00 -1.69050402e+00 -3.30334877e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 844.849845092
V(Q*r_1,...,Q*r_N) = 844.849845092
V(r_1,...,r_N) = 844.849845092
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 5.32699860e+02 -1.71482505e+02 1.43425278e+02 | 5.32699860e+02 -1.71482505e+02 1.43425278e+02
1 -5.29329906e+02 2.05644963e+01 -9.18709550e+01 | -5.29329906e+02 2.05644963e+01 -9.18709550e+01
2 3.85491749e+02 -2.49080307e+01 1.40619209e+02 | 3.85491749e+02 -2.49080307e+01 1.40619209e+02
3 -4.26319021e+02 1.06035952e+03 3.13860124e+02 | -4.26319021e+02 1.06035952e+03 3.13860124e+02
4 1.17660897e+02 1.07498207e+02 -1.17138378e+02 | 1.17660897e+02 1.07498207e+02 -1.17138378e+02
5 1.19897677e+02 1.33644937e+02 -2.25325428e+02 | 1.19897677e+02 1.33644937e+02 -2.25325428e+02
6 4.37577275e+02 -1.06742926e+01 1.48532427e+02 | 4.37577275e+02 -1.06742926e+01 1.48532427e+02
7 -3.07781676e+02 5.36376334e+02 7.14117669e+01 | -3.07781676e+02 5.36376334e+02 7.14117669e+01
8 4.21250436e+02 -2.82897945e+02 5.72199775e+01 | 4.21250436e+02 -2.82897945e+02 5.72199775e+01
9 -4.66403524e+02 1.92309601e+02 -8.92161177e+01 | -4.66403524e+02 1.92309601e+02 -8.92161177e+01
10 7.06703781e+01 -1.08252736e+03 -1.52594390e+02 | 7.06703781e+01 -1.08252736e+03 -1.52594390e+02
11 -1.09305192e+02 -4.21794735e+01 2.84858168e+01 | -1.09305192e+02 -4.21794735e+01 2.84858168e+01
12 3.05990968e+02 -2.04683970e+02 -5.71623054e+01 | 3.05990968e+02 -2.04683970e+02 -5.71623054e+01
13 -3.15245237e+02 1.58592318e+02 -5.03124724e+01 | -3.15245237e+02 1.58592318e+02 -5.03124724e+01
14 -3.33756841e+01 -4.49143148e+02 -7.28017474e+01 | -3.33756841e+01 -4.49143148e+02 -7.28017474e+01
15 -2.03479000e+02 5.91513109e+01 -4.71328045e+01 | -2.03479000e+02 5.91513109e+01 -4.71328045e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 3.98790709e-01 -6.95691993e-01 -5.97476880e-01
-1.20607445e-01 6.06078407e-01 -7.86207866e-01
9.09076353e-01 3.85592552e-01 1.57792803e-01
Translation vector = -2.69698805e+00 -1.59736347e+00 -2.10451422e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 84934.1988683
V(Q*r_1,...,Q*r_N) = 84934.1988683
V(r_1,...,r_N) = 84934.1988683
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.36490296e+04 5.94403117e+03 -3.26483582e+04 | 2.36490296e+04 5.94403117e+03 -3.26483582e+04
1 -1.07099853e+04 5.98976131e+03 2.22455460e+04 | -1.07099853e+04 5.98976131e+03 2.22455460e+04
2 6.80108126e+03 6.54740577e+02 -7.90920101e+02 | 6.80108126e+03 6.54740577e+02 -7.90920101e+02
3 3.10511529e+04 -3.49797411e+03 7.65703039e+03 | 3.10511529e+04 -3.49797411e+03 7.65703039e+03
4 -7.21367307e+03 1.24996516e+04 -4.51803623e+03 | -7.21367307e+03 1.24996516e+04 -4.51803623e+03
5 -7.15439674e+03 9.52105757e+03 3.78549764e+03 | -7.15439674e+03 9.52105757e+03 3.78549764e+03
6 9.42664021e+03 3.73347649e+04 2.72922562e+04 | 9.42664021e+03 3.73347649e+04 2.72922562e+04
7 -4.81708477e+03 2.89591689e+04 2.88954750e+04 | -4.81708477e+03 2.89591689e+04 2.88954750e+04
8 5.53076581e+03 -2.91689364e+04 -5.73777295e+04 | 5.53076581e+03 -2.91689364e+04 -5.73777295e+04
9 -4.43005313e+04 -2.06978236e+04 1.15924269e+04 | -4.43005313e+04 -2.06978236e+04 1.15924269e+04
10 3.90529588e+04 -1.61051564e+04 8.57678970e+03 | 3.90529588e+04 -1.61051564e+04 8.57678970e+03
11 -2.77195605e+03 -1.02442603e+04 1.09933793e+04 | -2.77195605e+03 -1.02442603e+04 1.09933793e+04
12 5.24483734e+03 5.00762951e+03 -3.97093276e+04 | 5.24483734e+03 5.00762951e+03 -3.97093276e+04
13 -1.96323914e+04 -8.54255968e+03 3.12436370e+04 | -1.96323914e+04 -8.54255968e+03 3.12436370e+04
14 -2.10182778e+04 -1.58897159e+04 -2.19058983e+04 | -2.10182778e+04 -1.58897159e+04 -2.19058983e+04
15 -3.13816943e+03 -1.76437921e+03 4.66823170e+03 | -3.13816943e+03 -1.76437921e+03 4.66823170e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -8.14656084e-01 -5.43688894e-01 2.01836199e-01
1.66899659e-01 -5.53093314e-01 -8.16230537e-01
5.55409730e-01 -6.31260780e-01 5.41322324e-01
Translation vector = -4.36130799e-01 -2.68472264e+00 1.57215097e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -35.2747732833
V(Q*r_1,...,Q*r_N) = -35.2747732833
V(r_1,...,r_N) = -35.2747732833
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.65450086e+00 -2.08173494e+00 6.12064484e-01 | -1.65450086e+00 -2.08173494e+00 6.12064484e-01
1 1.74664430e-01 -1.77985925e+00 2.49319205e+00 | 1.74664430e-01 -1.77985925e+00 2.49319205e+00
2 2.48421454e-01 -3.31175855e+00 -6.24015994e-01 | 2.48421454e-01 -3.31175855e+00 -6.24015994e-01
3 2.46105145e+00 -1.95491701e+00 -1.57543470e+00 | 2.46105145e+00 -1.95491701e+00 -1.57543470e+00
4 -7.34341838e-01 -3.75614690e-01 1.90600737e+00 | -7.34341838e-01 -3.75614690e-01 1.90600737e+00
5 3.02926028e+00 -5.32500744e+00 -3.53679993e+00 | 3.02926028e+00 -5.32500744e+00 -3.53679993e+00
6 -1.27074211e+00 4.37671528e+00 3.29536069e+00 | -1.27074211e+00 4.37671528e+00 3.29536069e+00
7 3.52055872e+00 9.09813512e-02 6.91882009e-01 | 3.52055872e+00 9.09813512e-02 6.91882009e-01
8 -3.23940789e+00 1.61926927e-01 -6.82265933e-01 | -3.23940789e+00 1.61926927e-01 -6.82265933e-01
9 -1.76429942e+00 2.39889202e+00 -8.61121244e-01 | -1.76429942e+00 2.39889202e+00 -8.61121244e-01
10 -1.44988856e+00 -1.15905686e+00 -3.15522662e+00 | -1.44988856e+00 -1.15905686e+00 -3.15522662e+00
11 7.23724667e-01 1.05969975e+00 -2.75344348e+00 | 7.23724667e-01 1.05969975e+00 -2.75344348e+00
12 9.76999068e+00 1.39409586e+01 -4.57116734e+00 | 9.76999068e+00 1.39409586e+01 -4.57116734e+00
13 -1.20964062e+01 -8.57466062e+00 5.56101400e+00 | -1.20964062e+01 -8.57466062e+00 5.56101400e+00
14 8.78737964e-01 7.82475577e-01 3.94866489e+00 | 8.78737964e-01 7.82475577e-01 3.94866489e+00
15 1.40317721e+00 1.75095980e+00 -7.48710257e-01 | 1.40317721e+00 1.75095980e+00 -7.48710257e-01
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Gd (Configuration in file "config-Gd.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 2.43727244e-01 -4.89584972e-01 -8.37199848e-01
-9.69146650e-01 -9.02218666e-02 -2.29379129e-01
3.67668415e-02 8.67275372e-01 -4.96469162e-01
Translation vector = -1.58086730e+00 9.20699883e-01 -2.55397234e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 24502.9155694
V(Q*r_1,...,Q*r_N) = 24502.9155694
V(r_1,...,r_N) = 24502.9155694
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 4.21727951e+03 6.49981372e+03 -1.28924384e+03 | 4.21727951e+03 6.49981372e+03 -1.28924384e+03
1 -1.65326835e+04 6.66049453e+02 1.52879275e+03 | -1.65326835e+04 6.66049453e+02 1.52879275e+03
2 1.36980021e+04 -1.56608285e+03 -6.46333656e+03 | 1.36980021e+04 -1.56608285e+03 -6.46333656e+03
3 -1.18830476e+03 -5.19673145e+03 2.64533970e+02 | -1.18830476e+03 -5.19673145e+03 2.64533970e+02
4 5.25865961e+02 2.27168032e+03 1.25431572e+03 | 5.25865961e+02 2.27168032e+03 1.25431572e+03
5 -7.85292578e+01 -9.50900438e+02 2.26594133e+03 | -7.85292578e+01 -9.50900438e+02 2.26594133e+03
6 2.89261460e+03 -1.51175820e+03 7.18022742e+03 | 2.89261460e+03 -1.51175820e+03 7.18022742e+03
7 2.87597898e+02 -3.96091775e+02 5.52626961e+02 | 2.87597898e+02 -3.96091775e+02 5.52626961e+02
8 -9.74045450e+02 1.41988846e+03 -2.05841521e+03 | -9.74045450e+02 1.41988846e+03 -2.05841521e+03
9 -2.58587351e+04 1.02010380e+04 9.44893408e+02 | -2.58587351e+04 1.02010380e+04 9.44893408e+02
10 2.62604911e+04 -8.99943941e+03 -3.56203521e+03 | 2.62604911e+04 -8.99943941e+03 -3.56203521e+03
11 -1.01984947e+03 -5.41527306e+03 -2.94649320e+03 | -1.01984947e+03 -5.41527306e+03 -2.94649320e+03
12 1.01077857e+03 3.60694580e+03 -2.14160766e+03 | 1.01077857e+03 3.60694580e+03 -2.14160766e+03
13 -5.26645926e+03 -3.38314421e+02 1.71640734e+03 | -5.26645926e+03 -3.38314421e+02 1.71640734e+03
14 3.39727661e+04 3.65782109e+04 -1.14670742e+04 | 3.39727661e+04 3.65782109e+04 -1.14670742e+04
15 -3.19467889e+04 -3.68690350e+04 1.42204670e+04 | -3.19467889e+04 -3.68690350e+04 1.42204670e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -3.51907325e-01 7.49013378e-01 -5.61373489e-01
8.66342051e-01 4.87712299e-01 1.07648338e-01
3.54418800e-01 -4.48459221e-01 -8.20531317e-01
Translation vector = 1.43145356e+00 -2.05096852e+00 -1.90107160e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -77.0704613942
V(Q*r_1,...,Q*r_N) = -77.0704613942
V(r_1,...,r_N) = -77.0704613942
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.23984204e-01 5.92426175e+00 -2.81782198e+00 | -1.23984204e-01 5.92426175e+00 -2.81782198e+00
1 9.76811144e+00 1.78275812e+00 -2.48410014e+01 | 9.76811144e+00 1.78275812e+00 -2.48410014e+01
2 -9.58098177e+00 1.75082235e+00 1.56410312e+01 | -9.58098177e+00 1.75082235e+00 1.56410312e+01
3 -3.43722186e+00 2.69441031e+00 2.17791492e+01 | -3.43722186e+00 2.69441031e+00 2.17791492e+01
4 -5.92461234e+00 1.86251323e+00 -8.33950045e-02 | -5.92461234e+00 1.86251323e+00 -8.33950045e-02
5 -8.11083362e+00 -1.11653346e+00 1.93169527e+00 | -8.11083362e+00 -1.11653346e+00 1.93169527e+00
6 -4.31316636e+00 -4.95033556e+00 -3.65185541e+00 | -4.31316636e+00 -4.95033556e+00 -3.65185541e+00
7 -4.71349710e+00 -3.53055639e+00 -3.51215351e+00 | -4.71349710e+00 -3.53055639e+00 -3.51215351e+00
8 2.16446078e+00 5.15871189e+00 2.51972804e+00 | 2.16446078e+00 5.15871189e+00 2.51972804e+00
9 5.06360215e+00 4.02142788e+00 5.00983118e+00 | 5.06360215e+00 4.02142788e+00 5.00983118e+00
10 9.12805375e+00 2.64358270e+00 -1.77901683e+00 | 9.12805375e+00 2.64358270e+00 -1.77901683e+00
11 -3.18805381e+00 -9.87800764e-01 6.02128095e-01 | -3.18805381e+00 -9.87800764e-01 6.02128095e-01
12 -3.64631235e+00 3.44139466e+00 5.33183898e+00 | -3.64631235e+00 3.44139466e+00 5.33183898e+00
13 -1.54465714e+00 1.21954765e+00 5.81178077e+00 | -1.54465714e+00 1.21954765e+00 5.81178077e+00
14 1.83937958e+01 -1.40782790e+01 -2.61483737e+01 | 1.83937958e+01 -1.40782790e+01 -2.61483737e+01
15 6.52966440e-02 -5.83592533e+00 4.20643510e+00 | 6.52966440e-02 -5.83592533e+00 4.20643510e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -5.68734695e-01 3.65939108e-01 7.36633841e-01
-4.15238603e-02 -9.07212452e-01 4.18618366e-01
8.21472225e-01 2.07494908e-01 5.31158401e-01
Translation vector = 2.19360499e+00 -4.47811601e-01 -2.20389798e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -4.04185926562
V(Q*r_1,...,Q*r_N) = -4.04185926562
V(r_1,...,r_N) = -4.04185926562
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 3.72316330e-01 -8.93457046e-01 4.16001408e-01 | 3.72316330e-01 -8.93457046e-01 4.16001408e-01
1 2.21069796e+00 -2.51935306e-01 -9.90391087e-02 | 2.21069796e+00 -2.51935306e-01 -9.90391087e-02
2 8.63590214e-01 -3.69997334e-01 7.18050453e-01 | 8.63590214e-01 -3.69997334e-01 7.18050453e-01
3 6.29518693e-02 -5.02425766e-01 -1.25689399e+00 | 6.29518693e-02 -5.02425766e-01 -1.25689399e+00
4 -1.56223151e-02 1.07813141e+00 5.72002762e-01 | -1.56223151e-02 1.07813141e+00 5.72002762e-01
5 -3.66026677e-02 4.24354266e-01 -3.73482110e-03 | -3.66026677e-02 4.24354266e-01 -3.73482110e-03
6 1.38198617e-01 1.07958226e+00 7.05950014e-01 | 1.38198617e-01 1.07958226e+00 7.05950014e-01
7 1.18379795e+00 8.13214802e-01 -3.50960845e-01 | 1.18379795e+00 8.13214802e-01 -3.50960845e-01
8 -1.22934419e-01 -1.03074895e+00 9.93669170e-01 | -1.22934419e-01 -1.03074895e+00 9.93669170e-01
9 -1.05210780e-01 -1.80457669e+00 -1.60803495e+00 | -1.05210780e-01 -1.80457669e+00 -1.60803495e+00
10 -1.06214568e-01 -5.89307792e-01 7.08303886e-02 | -1.06214568e-01 -5.89307792e-01 7.08303886e-02
11 1.77960453e-01 -8.02076515e-01 -9.68496846e-01 | 1.77960453e-01 -8.02076515e-01 -9.68496846e-01
12 -2.04060589e+00 1.38101444e+00 1.85481530e+00 | -2.04060589e+00 1.38101444e+00 1.85481530e+00
13 -1.34439858e+00 8.69892888e-01 -1.12978416e+00 | -1.34439858e+00 8.69892888e-01 -1.12978416e+00
14 4.48006986e-01 -1.10432476e+00 1.82992800e+00 | 4.48006986e-01 -1.10432476e+00 1.82992800e+00
15 -1.68593117e+00 1.70266009e+00 -1.74430277e+00 | -1.68593117e+00 1.70266009e+00 -1.74430277e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 9.25168834e-01 -3.17960283e-01 2.07277319e-01
-2.75810612e-01 -1.88019454e-01 9.42643724e-01
-2.60751097e-01 -9.29273879e-01 -2.61646560e-01
Translation vector = -7.04095526e-02 2.61978201e+00 -1.73245176e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 0.425529053643
V(Q*r_1,...,Q*r_N) = 0.425529053643
V(r_1,...,r_N) = 0.425529053643
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -6.59392900e+00 8.90333656e+00 -1.33750702e-01 | -6.59392900e+00 8.90333656e+00 -1.33750702e-01
1 -2.17731528e-01 3.07791710e-01 -5.58150697e-01 | -2.17731528e-01 3.07791710e-01 -5.58150697e-01
2 6.83024823e+00 -9.19222480e+00 6.96109561e-01 | 6.83024823e+00 -9.19222480e+00 6.96109561e-01
3 -5.43831493e-03 4.92016475e-03 -2.79187564e-05 | -5.43831493e-03 4.92016475e-03 -2.79187564e-05
4 -1.80429937e-02 -5.49032721e-03 -6.54127564e-03 | -1.80429937e-02 -5.49032721e-03 -6.54127564e-03
5 8.86414919e-03 8.46359009e-04 -2.15564645e-03 | 8.86414919e-03 8.46359009e-04 -2.15564645e-03
6 -2.07414990e-02 -1.66570926e-01 -1.88223110e-02 | -2.07414990e-02 -1.66570926e-01 -1.88223110e-02
7 2.17162427e-03 -1.64393796e-02 -1.52951242e-01 | 2.17162427e-03 -1.64393796e-02 -1.52951242e-01
8 5.69117571e-01 4.14087875e-02 3.67017713e+00 | 5.69117571e-01 4.14087875e-02 3.67017713e+00
9 -6.63282159e-04 -2.52421523e-03 -1.80545108e-03 | -6.63282159e-04 -2.52421523e-03 -1.80545108e-03
10 -7.79150583e-03 -6.30799274e-03 1.01718861e-02 | -7.79150583e-03 -6.30799274e-03 1.01718861e-02
11 4.19765116e-03 -1.20683680e-03 -1.16831018e-02 | 4.19765116e-03 -1.20683680e-03 -1.16831018e-02
12 -5.62294553e-01 -5.11815997e-02 -3.66912793e+00 | -5.62294553e-01 -5.11815997e-02 -3.66912793e+00
13 -1.61805865e-02 1.73131134e-02 4.35299783e-02 | -1.61805865e-02 1.73131134e-02 4.35299783e-02
14 1.06020309e-02 1.90424182e-01 1.74362033e-01 | 1.06020309e-02 1.90424182e-01 1.74362033e-01
15 1.76120095e-02 -2.40947965e-02 -3.93343041e-02 | 1.76120095e-02 -2.40947965e-02 -3.93343041e-02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -7.96498512e-01 1.89786630e-02 6.04342561e-01
-5.79393058e-01 -3.09768089e-01 -7.53888198e-01
1.72898251e-01 -9.50622712e-01 2.57725928e-01
Translation vector = -2.97906765e+00 9.41797257e-01 -3.28296007e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 8589.81705769
V(Q*r_1,...,Q*r_N) = 8589.81705769
V(r_1,...,r_N) = 8589.81705769
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.09574001e+02 1.44835369e+03 4.78120317e+02 | 1.09574001e+02 1.44835369e+03 4.78120317e+02
1 -8.31288919e+03 -1.47777352e+02 1.50570831e+02 | -8.31288919e+03 -1.47777352e+02 1.50570831e+02
2 -5.42337211e+02 5.36579017e+01 1.81449362e+02 | -5.42337211e+02 5.36579017e+01 1.81449362e+02
3 -5.63112766e+03 -1.24136777e+02 -2.97067364e+03 | -5.63112766e+03 -1.24136777e+02 -2.97067364e+03
4 2.73225725e+02 1.63029610e+03 -1.72125111e+03 | 2.73225725e+02 1.63029610e+03 -1.72125111e+03
5 7.15601888e+03 -2.60860765e+03 -4.30965354e+03 | 7.15601888e+03 -2.60860765e+03 -4.30965354e+03
6 -6.78903517e+03 4.82207739e+03 4.05868771e+03 | -6.78903517e+03 4.82207739e+03 4.05868771e+03
7 -8.93729787e+02 -2.14490172e+03 -7.55857109e+02 | -8.93729787e+02 -2.14490172e+03 -7.55857109e+02
8 4.29434945e+03 1.07520532e+03 4.08841747e+03 | 4.29434945e+03 1.07520532e+03 4.08841747e+03
9 2.87313931e+02 -1.68190144e+03 1.33969530e+03 | 2.87313931e+02 -1.68190144e+03 1.33969530e+03
10 3.76167224e+03 1.58178558e+03 4.91145059e+03 | 3.76167224e+03 1.58178558e+03 4.91145059e+03
11 1.18917659e+01 -1.50541240e+03 5.25028855e+02 | 1.18917659e+01 -1.50541240e+03 5.25028855e+02
12 4.58001635e+03 1.76711816e+02 -3.65221910e+03 | 4.58001635e+03 1.76711816e+02 -3.65221910e+03
13 8.47496877e+02 -1.66635158e+03 -1.16038399e+03 | 8.47496877e+02 -1.66635158e+03 -1.16038399e+03
14 1.60648522e+03 5.53429497e+03 2.32433844e+02 | 1.60648522e+03 5.53429497e+03 2.32433844e+02
15 -7.58925416e+02 -6.44329386e+03 -1.39581579e+03 | -7.58925416e+02 -6.44329386e+03 -1.39581579e+03
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 2.87029228e-01 -3.59512781e-01 -8.87899084e-01
-9.57919201e-01 -1.09892764e-01 -2.65168599e-01
-2.24218387e-03 9.26646719e-01 -3.75926631e-01
Translation vector = 3.97063625e-01 -2.49616786e+00 -1.86576818e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -1.74166421884
V(Q*r_1,...,Q*r_N) = -1.74166421884
V(r_1,...,r_N) = -1.74166421884
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.03882889e-01 2.27295617e-01 9.75691217e-03 | 2.03882889e-01 2.27295617e-01 9.75691217e-03
1 2.34132815e-01 1.19105087e-01 7.13685941e-01 | 2.34132815e-01 1.19105087e-01 7.13685941e-01
2 -1.08204055e-01 -9.58761740e-02 6.17346663e-02 | -1.08204055e-01 -9.58761740e-02 6.17346663e-02
3 6.14100064e-01 -4.45738149e-01 -4.41085475e-01 | 6.14100064e-01 -4.45738149e-01 -4.41085475e-01
4 2.92604955e-02 3.71972807e-03 -1.21352580e-01 | 2.92604955e-02 3.71972807e-03 -1.21352580e-01
5 1.45497365e-01 -3.99244987e-01 2.81230981e-01 | 1.45497365e-01 -3.99244987e-01 2.81230981e-01
6 2.38450222e-02 2.65880981e-01 2.26380097e-01 | 2.38450222e-02 2.65880981e-01 2.26380097e-01
7 -2.36456695e-02 1.01104436e-01 -1.17764987e-01 | -2.36456695e-02 1.01104436e-01 -1.17764987e-01
8 -2.52739919e-01 2.74360315e-01 -2.60296202e-01 | -2.52739919e-01 2.74360315e-01 -2.60296202e-01
9 -1.44741522e-01 6.84385849e-02 1.92595469e-01 | -1.44741522e-01 6.84385849e-02 1.92595469e-01
10 2.04274809e-01 -6.35582160e-01 -3.85521906e-01 | 2.04274809e-01 -6.35582160e-01 -3.85521906e-01
11 -2.65449034e-03 -2.09498687e-01 -2.05196840e-01 | -2.65449034e-03 -2.09498687e-01 -2.05196840e-01
12 -5.74411476e-02 4.66735026e-01 -4.51424025e-01 | -5.74411476e-02 4.66735026e-01 -4.51424025e-01
13 -1.03169723e-01 -2.66671746e-01 3.92865992e-02 | -1.03169723e-01 -2.66671746e-01 3.92865992e-02
14 -8.53658403e-01 4.29611701e-01 4.85714364e-01 | -8.53658403e-01 4.29611701e-01 4.85714364e-01
15 9.12614700e-02 9.63604258e-02 -2.77430137e-02 | 9.12614700e-02 9.63604258e-02 -2.77430137e-02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -4.30494991e-01 2.69191853e-01 8.61515995e-01
8.35261634e-01 -2.42924251e-01 4.93280661e-01
3.42070263e-01 9.31946111e-01 -1.20267954e-01
Translation vector = 2.83412838e+00 4.94725548e-01 -1.26196965e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 4914.70099282
V(Q*r_1,...,Q*r_N) = 4914.70099282
V(r_1,...,r_N) = 4914.70099282
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.65433882e+02 -1.41196663e+02 -5.19839060e+02 | -2.65433882e+02 -1.41196663e+02 -5.19839060e+02
1 -4.03552594e+03 2.75458739e+03 1.08824773e+02 | -4.03552594e+03 2.75458739e+03 1.08824773e+02
2 -2.02537001e+03 -2.27979830e+03 -1.34250896e+03 | -2.02537001e+03 -2.27979830e+03 -1.34250896e+03
3 -9.68002664e+02 1.67543308e+03 2.60561367e+03 | -9.68002664e+02 1.67543308e+03 2.60561367e+03
4 -4.03887642e+02 -1.36416293e+03 6.64975244e+02 | -4.03887642e+02 -1.36416293e+03 6.64975244e+02
5 5.39555524e+02 -3.67154792e+02 2.82266381e+02 | 5.39555524e+02 -3.67154792e+02 2.82266381e+02
6 -1.02674066e+03 -8.00446571e+02 -6.78938251e+02 | -1.02674066e+03 -8.00446571e+02 -6.78938251e+02
7 9.82024189e+01 1.04240660e+03 9.58430713e+02 | 9.82024189e+01 1.04240660e+03 9.58430713e+02
8 4.36925182e+02 -1.47874594e+02 -1.53119351e+03 | 4.36925182e+02 -1.47874594e+02 -1.53119351e+03
9 5.67656792e+02 2.03711175e+02 -1.25661628e+02 | 5.67656792e+02 2.03711175e+02 -1.25661628e+02
10 2.07195791e+03 9.78444542e+02 -1.84067183e+03 | 2.07195791e+03 9.78444542e+02 -1.84067183e+03
11 1.04196258e+02 6.26973256e+03 -2.17498168e+03 | 1.04196258e+02 6.26973256e+03 -2.17498168e+03
12 4.42499808e+03 -2.35105842e+03 8.02210743e+02 | 4.42499808e+03 -2.35105842e+03 8.02210743e+02
13 5.88399464e+02 -3.01578397e+02 1.42088288e+02 | 5.88399464e+02 -3.01578397e+02 1.42088288e+02
14 -4.60677943e+02 -5.69373001e+03 1.90751525e+03 | -4.60677943e+02 -5.69373001e+03 1.90751525e+03
15 3.53747116e+02 5.22685331e+02 7.41869865e+02 | 3.53747116e+02 5.22685331e+02 7.41869865e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 3.71050190e-01 8.48458130e-02 9.24728579e-01
6.84623636e-01 -6.97784106e-01 -2.10684167e-01
6.27385235e-01 7.11265442e-01 -3.17000375e-01
Translation vector = 2.83571271e+00 5.26475528e-01 -1.24545628e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -83.7333905914
V(Q*r_1,...,Q*r_N) = -83.7333905914
V(r_1,...,r_N) = -83.7333905914
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 9.30545936e+00 -9.28916916e-01 7.76564487e+00 | 9.30545936e+00 -9.28916916e-01 7.76564487e+00
1 -8.22139352e+01 7.01951335e+01 -6.74107592e+01 | -8.22139352e+01 7.01951335e+01 -6.74107592e+01
2 3.47548521e+00 -1.02086577e+01 -2.60751071e+00 | 3.47548521e+00 -1.02086577e+01 -2.60751071e+00
3 -3.13615709e+01 5.88194700e+01 6.43172308e+01 | -3.13615709e+01 5.88194700e+01 6.43172308e+01
4 -1.39318051e+02 -6.99582815e-01 -7.78158345e+01 | -1.39318051e+02 -6.99582815e-01 -7.78158345e+01
5 6.89832728e+01 -4.76624724e+00 1.63517881e+02 | 6.89832728e+01 -4.76624724e+00 1.63517881e+02
6 -2.59244523e+01 8.90437739e+00 -3.16973175e+01 | -2.59244523e+01 8.90437739e+00 -3.16973175e+01
7 3.22412754e+01 -9.49329785e+00 1.48114477e+01 | 3.22412754e+01 -9.49329785e+00 1.48114477e+01
8 -6.02302031e+00 1.36790608e+00 8.70963035e+00 | -6.02302031e+00 1.36790608e+00 8.70963035e+00
9 -8.88342279e-01 -2.08091748e+01 -1.11550748e+00 | -8.88342279e-01 -2.08091748e+01 -1.11550748e+00
10 1.17530257e+01 1.23010724e+01 -6.57534863e+01 | 1.17530257e+01 1.23010724e+01 -6.57534863e+01
11 1.02341509e+02 8.79751934e+01 -2.94673624e+01 | 1.02341509e+02 8.79751934e+01 -2.94673624e+01
12 -1.18646629e+01 -4.15913812e+01 -1.34777523e+02 | -1.18646629e+01 -4.15913812e+01 -1.34777523e+02
13 7.55546293e+01 -1.98362598e+01 5.94903329e+01 | 7.55546293e+01 -1.98362598e+01 5.94903329e+01
14 8.52563946e-01 -1.28513238e+02 9.27478662e+01 | 8.52563946e-01 -1.28513238e+02 9.27478662e+01
15 -6.91318526e+00 -2.71639685e+00 -7.14733097e-01 | -6.91318526e+00 -2.71639685e+00 -7.14733097e-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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.70345803e-01 -8.67529082e-01 1.61765627e-01
-7.82560610e-01 -4.94748222e-01 -3.77919421e-01
4.07889345e-01 5.11614051e-02 -9.11596837e-01
Translation vector = -5.10408763e-01 -3.07238851e+00 4.11723378e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -24.462867946
V(Q*r_1,...,Q*r_N) = -24.462867946
V(r_1,...,r_N) = -24.462867946
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.27029531e+00 2.07042760e+01 1.33628661e+01 | -1.27029531e+00 2.07042760e+01 1.33628661e+01
1 -3.14344519e+01 -4.62644492e+00 2.72823256e+01 | -3.14344519e+01 -4.62644492e+00 2.72823256e+01
2 1.18296300e+00 2.07573386e+01 7.62693481e+00 | 1.18296300e+00 2.07573386e+01 7.62693481e+00
3 -7.69356894e+00 -2.64127931e+01 -1.02062029e+00 | -7.69356894e+00 -2.64127931e+01 -1.02062029e+00
4 3.32904614e+00 3.26021720e+01 8.21802904e+00 | 3.32904614e+00 3.26021720e+01 8.21802904e+00
5 -6.22767066e+01 -6.41555887e+01 4.18168585e+01 | -6.22767066e+01 -6.41555887e+01 4.18168585e+01
6 2.18595515e+01 2.50338365e+00 3.22152089e+01 | 2.18595515e+01 2.50338365e+00 3.22152089e+01
7 3.48936222e-01 -2.97868369e+00 2.33814914e+00 | 3.48936222e-01 -2.97868369e+00 2.33814914e+00
8 4.43942680e+00 1.67241038e+01 -2.02670957e+01 | 4.43942680e+00 1.67241038e+01 -2.02670957e+01
9 6.49933541e+00 1.40300734e+01 -6.23861504e+01 | 6.49933541e+00 1.40300734e+01 -6.23861504e+01
10 4.65576135e+01 -2.36474539e+00 -1.26440084e+00 | 4.65576135e+01 -2.36474539e+00 -1.26440084e+00
11 7.95933275e+00 -1.69834494e+00 -6.41874382e-01 | 7.95933275e+00 -1.69834494e+00 -6.41874382e-01
12 1.62310055e+01 4.39290292e+01 -7.18877353e+01 | 1.62310055e+01 4.39290292e+01 -7.18877353e+01
13 -2.52498805e+01 -8.82304293e+00 -2.65870898e+01 | -2.52498805e+01 -8.82304293e+00 -2.65870898e+01
14 1.99080208e+01 -3.84107636e+01 5.05276889e+01 | 1.99080208e+01 -3.84107636e+01 5.05276889e+01
15 -3.90328294e-01 -1.77996931e+00 6.66905582e-01 | -3.90328294e-01 -1.77996931e+00 6.66905582e-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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -2.64510628e-01 9.56979657e-01 -1.19264683e-01
-7.88400160e-01 -1.43360547e-01 5.98224825e-01
5.55391137e-01 2.52265119e-01 7.92403303e-01
Translation vector = 2.09249092e+00 -2.24234632e+00 6.80418346e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -6.75923530759
V(Q*r_1,...,Q*r_N) = -6.75923530759
V(r_1,...,r_N) = -6.75923530759
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.19867700e+01 4.21280454e-01 -5.44654703e+00 | -1.19867700e+01 4.21280454e-01 -5.44654703e+00
1 -2.89819090e+01 1.87003894e+01 1.14157247e+01 | -2.89819090e+01 1.87003894e+01 1.14157247e+01
2 -2.79378400e+00 2.55389302e+00 -7.16752386e+00 | -2.79378400e+00 2.55389302e+00 -7.16752386e+00
3 -4.66995913e+00 -2.37799797e+00 1.45743409e+01 | -4.66995913e+00 -2.37799797e+00 1.45743409e+01
4 2.73865305e+01 3.22690308e+00 -1.24441620e+01 | 2.73865305e+01 3.22690308e+00 -1.24441620e+01
5 5.90825386e+01 8.71888745e+00 -4.42650877e+01 | 5.90825386e+01 8.71888745e+00 -4.42650877e+01
6 1.77476665e+01 -1.99945019e+01 -1.10823715e+01 | 1.77476665e+01 -1.99945019e+01 -1.10823715e+01
7 9.90301834e+00 -2.65100081e+01 2.61001312e+00 | 9.90301834e+00 -2.65100081e+01 2.61001312e+00
8 8.88437489e-01 8.17003207e-01 -2.41276576e+00 | 8.88437489e-01 8.17003207e-01 -2.41276576e+00
9 1.73995382e+01 1.13262468e+01 8.96220288e+00 | 1.73995382e+01 1.13262468e+01 8.96220288e+00
10 -1.80314100e+01 -1.26139474e+01 -6.20412820e+00 | -1.80314100e+01 -1.26139474e+01 -6.20412820e+00
11 -3.84678748e+01 6.03802931e+00 -9.25422342e+00 | -3.84678748e+01 6.03802931e+00 -9.25422342e+00
12 -2.24213930e-01 2.05217613e-01 2.13242471e+00 | -2.24213930e-01 2.05217613e-01 2.13242471e+00
13 3.69190429e-01 2.35386465e+00 1.65608325e+00 | 3.69190429e-01 2.35386465e+00 1.65608325e+00
14 -6.58665831e+01 1.52303450e+01 3.83553947e+01 | -6.58665831e+01 1.52303450e+01 3.83553947e+01
15 3.82455837e+01 -8.09560469e+00 1.85706253e+01 | 3.82455837e+01 -8.09560469e+00 1.85706253e+01
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ir (Configuration in file "config-Ir.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 3.83350505e-01 -9.20329863e-01 7.76874081e-02
7.79426689e-01 2.77235119e-01 -5.61813781e-01
4.95516322e-01 2.75923236e-01 8.23607881e-01
Translation vector = 1.41380965e+00 -2.77616435e+00 -4.04546880e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 6.8977243297
V(Q*r_1,...,Q*r_N) = 6.8977243297
V(r_1,...,r_N) = 6.8977243297
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.46101349e+01 -3.95286714e+01 -1.02300353e+02 | 1.46101349e+01 -3.95286714e+01 -1.02300353e+02
1 7.80214242e+01 1.47542628e+02 1.51252073e+01 | 7.80214242e+01 1.47542628e+02 1.51252073e+01
2 1.25845046e+01 -1.37485797e+01 -2.37782236e+01 | 1.25845046e+01 -1.37485797e+01 -2.37782236e+01
3 1.20105375e+02 2.44636650e+01 1.37236204e+02 | 1.20105375e+02 2.44636650e+01 1.37236204e+02
4 2.22274772e+01 -2.70925194e+01 -8.52546441e+01 | 2.22274772e+01 -2.70925194e+01 -8.52546441e+01
5 -7.11185997e+01 5.34073623e+01 1.02818642e+02 | -7.11185997e+01 5.34073623e+01 1.02818642e+02
6 -1.08196238e+02 1.82374394e+01 -1.20014405e+02 | -1.08196238e+02 1.82374394e+01 -1.20014405e+02
7 -1.03564222e+01 1.82955207e+01 -5.33833330e+00 | -1.03564222e+01 1.82955207e+01 -5.33833330e+00
8 2.62608892e+01 -5.51369819e+01 -1.23937304e+02 | 2.62608892e+01 -5.51369819e+01 -1.23937304e+02
9 -8.08579921e-01 4.22641234e+00 1.71467198e+02 | -8.08579921e-01 4.22641234e+00 1.71467198e+02
10 7.59458021e+01 3.21835378e+01 -8.88492754e+00 | 7.59458021e+01 3.21835378e+01 -8.88492754e+00
11 3.42383382e+01 1.57206384e+00 6.48002231e+01 | 3.42383382e+01 1.57206384e+00 6.48002231e+01
12 -1.47477953e+02 -1.55745527e+02 -2.03619868e+00 | -1.47477953e+02 -1.55745527e+02 -2.03619868e+00
13 -2.88504077e+02 -2.31916594e+02 9.99002892e+01 | -2.88504077e+02 -2.31916594e+02 9.99002892e+01
14 2.53277552e+02 2.01549039e+02 -1.68177818e+02 | 2.53277552e+02 2.01549039e+02 -1.68177818e+02
15 -1.08096282e+01 2.16912053e+01 4.83744450e+01 | -1.08096282e+01 2.16912053e+01 4.83744450e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -2.26267029e-01 -6.80996273e-01 6.96453378e-01
-9.35564602e-01 -4.70958655e-02 -3.50001220e-01
2.71149601e-01 -7.30770864e-01 -6.26459766e-01
Translation vector = -2.24690575e+00 -1.33577759e+00 -1.74261791e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 3011.83956423
V(Q*r_1,...,Q*r_N) = 3011.83956423
V(r_1,...,r_N) = 3011.83956423
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.02378025e+02 9.86945792e+02 4.27921527e+02 | 2.02378025e+02 9.86945792e+02 4.27921527e+02
1 3.34052209e+02 9.23468815e+02 5.19733826e+02 | 3.34052209e+02 9.23468815e+02 5.19733826e+02
2 -2.26389486e+02 -4.50902852e+02 8.00126261e+02 | -2.26389486e+02 -4.50902852e+02 8.00126261e+02
3 -5.81473175e+02 -1.60110399e+03 1.93073229e+03 | -5.81473175e+02 -1.60110399e+03 1.93073229e+03
4 -4.13775323e+02 5.87209065e+02 -1.02826855e+02 | -4.13775323e+02 5.87209065e+02 -1.02826855e+02
5 -9.88623696e+02 4.47794141e+02 -1.57753690e+02 | -9.88623696e+02 4.47794141e+02 -1.57753690e+02
6 -1.00622628e+03 2.26801099e+02 1.89786933e+02 | -1.00622628e+03 2.26801099e+02 1.89786933e+02
7 -3.68346194e+02 -2.11333467e+02 4.20052583e+01 | -3.68346194e+02 -2.11333467e+02 4.20052583e+01
8 4.97080351e+02 2.97671714e+02 -2.61070232e+01 | 4.97080351e+02 2.97671714e+02 -2.61070232e+01
9 6.07986494e+02 -6.17382903e+01 -3.71201525e+02 | 6.07986494e+02 -6.17382903e+01 -3.71201525e+02
10 8.65745916e+02 1.47280925e+02 4.86475610e+02 | 8.65745916e+02 1.47280925e+02 4.86475610e+02
11 1.54608627e+02 -5.18846940e+02 -1.11727682e+02 | 1.54608627e+02 -5.18846940e+02 -1.11727682e+02
12 3.80941672e+02 1.23988637e+03 2.69486754e+02 | 3.80941672e+02 1.23988637e+03 2.69486754e+02
13 8.69841011e+01 -8.30157114e+02 -1.25252607e+03 | 8.69841011e+01 -8.30157114e+02 -1.25252607e+03
14 3.74131336e+02 -1.00307476e+03 -2.45238461e+03 | 3.74131336e+02 -1.00307476e+03 -2.45238461e+03
15 8.09254195e+01 -1.79900510e+02 -1.91740994e+02 | 8.09254195e+01 -1.79900510e+02 -1.91740994e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 7.38153015e-01 6.55086041e-01 -1.61221602e-01
-5.98898221e-01 5.26288112e-01 -6.03607276e-01
-3.10565689e-01 5.42109862e-01 7.80811021e-01
Translation vector = 2.75675900e+00 -7.36983655e-01 1.31405453e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -0.484668027915
V(Q*r_1,...,Q*r_N) = -0.484668027915
V(r_1,...,r_N) = -0.484668027915
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 3.14176790e-02 -1.67083009e-02 2.22124553e-02 | 3.14176790e-02 -1.67083009e-02 2.22124553e-02
1 -1.78564692e-01 -9.31740866e-02 1.10868594e-01 | -1.78564692e-01 -9.31740866e-02 1.10868594e-01
2 1.02072593e-02 1.47748056e-02 5.85831036e-02 | 1.02072593e-02 1.47748056e-02 5.85831036e-02
3 -3.73906729e-02 9.80033078e-03 -4.20802146e-02 | -3.73906729e-02 9.80033078e-03 -4.20802146e-02
4 1.57727925e-02 -4.96186898e-02 5.46735875e-03 | 1.57727925e-02 -4.96186898e-02 5.46735875e-03
5 -3.59452290e-02 -3.99607289e-02 -1.93034931e-02 | -3.59452290e-02 -3.99607289e-02 -1.93034931e-02
6 1.55199692e-01 4.35509534e-02 -8.24258961e-02 | 1.55199692e-01 4.35509534e-02 -8.24258961e-02
7 -4.33973518e-02 -7.33725777e-03 6.06107992e-03 | -4.33973518e-02 -7.33725777e-03 6.06107992e-03
8 3.16363983e-02 1.14141441e-02 -2.45500725e-02 | 3.16363983e-02 1.14141441e-02 -2.45500725e-02
9 3.92977560e-02 1.38270694e-02 -1.61683410e-02 | 3.92977560e-02 1.38270694e-02 -1.61683410e-02
10 3.19736882e-02 4.66565863e-02 2.65441706e-02 | 3.19736882e-02 4.66565863e-02 2.65441706e-02
11 -1.18607834e-02 4.65558719e-02 -1.29917994e-02 | -1.18607834e-02 4.65558719e-02 -1.29917994e-02
12 3.10339854e-02 -2.88884076e-02 -3.14675172e-02 | 3.10339854e-02 -2.88884076e-02 -3.14675172e-02
13 -4.96675273e-03 -3.00564183e-04 -4.86713315e-02 | -4.96675273e-03 -3.00564183e-04 -4.86713315e-02
14 -9.41155706e-03 3.00894458e-02 6.49891309e-02 | -9.41155706e-03 3.00894458e-02 6.49891309e-02
15 -2.50022115e-02 1.93188286e-02 -1.70672272e-02 | -2.50022115e-02 1.93188286e-02 -1.70672272e-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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -9.56245023e-01 2.63766717e-01 1.26580315e-01
2.24949380e-01 9.39497453e-01 -2.58345335e-01
-1.87064784e-01 -2.18567277e-01 -9.57723923e-01
Translation vector = -8.14039047e-01 -1.60015466e+00 2.57807096e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 27958.3073931
V(Q*r_1,...,Q*r_N) = 27958.3073931
V(r_1,...,r_N) = 27958.3073931
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 9.20808433e+02 -7.50900284e+03 4.28944891e+03 | 9.20808433e+02 -7.50900284e+03 4.28944891e+03
1 5.81475349e+03 7.13045645e+03 3.31518035e+03 | 5.81475349e+03 7.13045645e+03 3.31518035e+03
2 -3.78541181e+03 -1.25439567e+03 5.57390992e+03 | -3.78541181e+03 -1.25439567e+03 5.57390992e+03
3 -7.23133354e+03 3.33054789e+03 3.77784161e+03 | -7.23133354e+03 3.33054789e+03 3.77784161e+03
4 3.03962035e+03 6.03256071e+03 1.25371245e+03 | 3.03962035e+03 6.03256071e+03 1.25371245e+03
5 1.36439623e+04 9.67851657e+03 5.01050571e+03 | 1.36439623e+04 9.67851657e+03 5.01050571e+03
6 -2.68680365e+03 4.61052634e+01 4.46197249e+03 | -2.68680365e+03 4.61052634e+01 4.46197249e+03
7 -5.66827275e+03 1.04685051e+04 2.13575454e+03 | -5.66827275e+03 1.04685051e+04 2.13575454e+03
8 4.80609326e+03 -8.98765294e+03 4.44863242e+03 | 4.80609326e+03 -8.98765294e+03 4.44863242e+03
9 -1.41958936e+04 -7.55643033e+03 -1.83581859e+04 | -1.41958936e+04 -7.55643033e+03 -1.83581859e+04
10 -7.53257944e+03 -1.13412775e+04 -4.37271992e+03 | -7.53257944e+03 -1.13412775e+04 -4.37271992e+03
11 -1.83765866e+03 -3.32529776e+03 -4.16471582e+03 | -1.83765866e+03 -3.32529776e+03 -4.16471582e+03
12 1.87313043e+04 1.15915353e+04 7.38187643e+03 | 1.87313043e+04 1.15915353e+04 7.38187643e+03
13 3.50444764e+03 2.21659076e+03 -5.43363904e+03 | 3.50444764e+03 2.21659076e+03 -5.43363904e+03
14 -5.31463513e+03 -1.40353387e+04 -4.53237243e+03 | -5.31463513e+03 -1.40353387e+04 -4.53237243e+03
15 -2.20840115e+03 3.51457777e+03 -4.78720172e+03 | -2.20840115e+03 3.51457777e+03 -4.78720172e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 7.35710296e-01 -5.24401774e-01 4.28641038e-01
-6.47477188e-01 -7.30268643e-01 2.17901354e-01
1.98755253e-01 -4.37847564e-01 -8.76804346e-01
Translation vector = 2.55601505e+00 1.54395233e+00 -9.76013666e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -37.6750236646
V(Q*r_1,...,Q*r_N) = -37.6750236646
V(r_1,...,r_N) = -37.6750236646
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.37790576e+00 2.78615041e+00 3.59700962e+00 | -2.37790576e+00 2.78615041e+00 3.59700962e+00
1 1.96700339e+01 -4.90252084e+00 -5.90566083e+00 | 1.96700339e+01 -4.90252084e+00 -5.90566083e+00
2 -1.06586575e+00 -4.07707443e-01 -2.95821013e+00 | -1.06586575e+00 -4.07707443e-01 -2.95821013e+00
3 -2.59243599e+00 8.91817622e-01 -2.24687628e+00 | -2.59243599e+00 8.91817622e-01 -2.24687628e+00
4 -1.43550669e+01 -6.15089753e-01 1.38273314e+00 | -1.43550669e+01 -6.15089753e-01 1.38273314e+00
5 3.24784058e+00 1.70000699e+00 -1.47139684e-01 | 3.24784058e+00 1.70000699e+00 -1.47139684e-01
6 1.48678861e+00 2.27517383e+00 -2.21176588e+00 | 1.48678861e+00 2.27517383e+00 -2.21176588e+00
7 -1.97579380e-01 3.18563931e+00 -5.08153071e-01 | -1.97579380e-01 3.18563931e+00 -5.08153071e-01
8 1.25077317e+00 -2.76433107e+00 -1.60987580e+00 | 1.25077317e+00 -2.76433107e+00 -1.60987580e+00
9 6.77782679e+00 4.45109575e+00 -6.46954542e-02 | 6.77782679e+00 4.45109575e+00 -6.46954542e-02
10 -6.06638708e+00 5.23357627e+00 5.97170278e+00 | -6.06638708e+00 5.23357627e+00 5.97170278e+00
11 5.63791832e-02 -6.43033245e+00 -5.78879300e+00 | 5.63791832e-02 -6.43033245e+00 -5.78879300e+00
12 -9.62793916e+00 2.87177379e+00 9.77559776e+00 | -9.62793916e+00 2.87177379e+00 9.77559776e+00
13 4.26972614e+00 -5.61329916e+00 -5.51829942e+00 | 4.26972614e+00 -5.61329916e+00 -5.51829942e+00
14 6.75785998e-01 -4.53729101e+00 4.45451524e+00 | 6.75785998e-01 -4.53729101e+00 4.45451524e+00
15 -1.15197441e+00 1.87533774e+00 1.77791100e+00 | -1.15197441e+00 1.87533774e+00 1.77791100e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -3.20894598e-01 -1.11772953e-02 -9.47048956e-01
-9.29771427e-01 1.94199797e-01 3.12748352e-01
1.80421034e-01 9.80898316e-01 -7.27099956e-02
Translation vector = -2.77819658e-01 2.27900466e+00 -2.14442496e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 305.856303136
V(Q*r_1,...,Q*r_N) = 305.856303136
V(r_1,...,r_N) = 305.856303136
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 8.60547705e+01 1.16572118e+00 -2.76787626e+01 | 8.60547705e+01 1.16572118e+00 -2.76787626e+01
1 1.36254833e+02 1.97464415e+01 3.65604543e+01 | 1.36254833e+02 1.97464415e+01 3.65604543e+01
2 1.07839616e+02 -8.71087723e+01 -1.23945214e+02 | 1.07839616e+02 -8.71087723e+01 -1.23945214e+02
3 -6.20350496e+01 -4.25715147e+02 -1.94755289e+02 | -6.20350496e+01 -4.25715147e+02 -1.94755289e+02
4 7.70896078e+01 2.25321240e+01 6.81613309e+00 | 7.70896078e+01 2.25321240e+01 6.81613309e+00
5 7.01826659e+01 -1.13593193e+02 1.86758801e+02 | 7.01826659e+01 -1.13593193e+02 1.86758801e+02
6 2.52384716e+02 7.65336475e+01 9.03650565e+01 | 2.52384716e+02 7.65336475e+01 9.03650565e+01
7 -4.74683750e+01 -2.25402144e+01 6.91352043e+01 | -4.74683750e+01 -2.25402144e+01 6.91352043e+01
8 -3.73455282e+01 1.31591671e+02 -1.49589947e+02 | -3.73455282e+01 1.31591671e+02 -1.49589947e+02
9 -1.16560452e+02 9.46623416e+01 4.77573351e+01 | -1.16560452e+02 9.46623416e+01 4.77573351e+01
10 -2.51543621e+01 -1.00440145e+02 -1.14677124e+02 | -2.51543621e+01 -1.00440145e+02 -1.14677124e+02
11 -9.09492515e+01 -3.81191435e+01 -3.80687081e+01 | -9.09492515e+01 -3.81191435e+01 -3.80687081e+01
12 -3.51399674e+01 2.10248446e+02 -1.09374619e+02 | -3.51399674e+01 2.10248446e+02 -1.09374619e+02
13 -6.40737475e+01 2.94009250e+01 2.68949150e+01 | -6.40737475e+01 2.94009250e+01 2.68949150e+01
14 -2.18628410e+02 2.11019492e+02 2.57444295e+02 | -2.18628410e+02 2.11019492e+02 2.57444295e+02
15 -3.24510656e+01 -9.38419420e+00 3.63574698e+01 | -3.24510656e+01 -9.38419420e+00 3.63574698e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 3.41544013e-01 4.01498275e-01 8.49792223e-01
-7.25255851e-01 -4.62493493e-01 5.10003647e-01
5.97788958e-01 -7.90505474e-01 1.33227090e-01
Translation vector = 8.78503441e-01 -2.24523212e+00 2.01414221e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 10849.6661326
V(Q*r_1,...,Q*r_N) = 10849.6661326
V(r_1,...,r_N) = 10849.6661326
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -3.36131143e+02 1.60084710e+02 -1.88187911e+01 | -3.36131143e+02 1.60084710e+02 -1.88187911e+01
1 -1.01129496e+04 7.71220507e+03 -5.15130206e+02 | -1.01129496e+04 7.71220507e+03 -5.15130206e+02
2 -1.58109780e+04 6.57521747e+03 2.88457437e+03 | -1.58109780e+04 6.57521747e+03 2.88457437e+03
3 1.61439806e+04 -7.71058621e+03 7.39666432e+02 | 1.61439806e+04 -7.71058621e+03 7.39666432e+02
4 -1.27142886e+03 3.40891075e+02 -4.11771043e+02 | -1.27142886e+03 3.40891075e+02 -4.11771043e+02
5 1.95893782e+02 -2.03782379e+03 -6.09393893e+03 | 1.95893782e+02 -2.03782379e+03 -6.09393893e+03
6 -4.15530535e+03 -5.15417124e+03 -2.22941171e+03 | -4.15530535e+03 -5.15417124e+03 -2.22941171e+03
7 8.38414623e+02 -8.79649153e+02 -6.90557165e+01 | 8.38414623e+02 -8.79649153e+02 -6.90557165e+01
8 -1.48712499e+03 1.20934567e+03 -4.13794434e+02 | -1.48712499e+03 1.20934567e+03 -4.13794434e+02
9 3.65184819e+03 1.08984758e+03 -1.13121707e+03 | 3.65184819e+03 1.08984758e+03 -1.13121707e+03
10 -1.17802112e+03 8.26352917e+01 4.81909625e+03 | -1.17802112e+03 8.26352917e+01 4.81909625e+03
11 9.54425808e+01 4.17746323e+01 3.57718491e+02 | 9.54425808e+01 4.17746323e+01 3.57718491e+02
12 -1.48374303e+01 2.06063381e+03 -5.03867961e+02 | -1.48374303e+01 2.06063381e+03 -5.03867961e+02
13 9.08236199e+02 1.98256595e+02 -4.54619018e+02 | 9.08236199e+02 1.98256595e+02 -4.54619018e+02
14 1.13031277e+04 -2.90758463e+03 2.93789067e+03 | 1.13031277e+04 -2.90758463e+03 2.93789067e+03
15 1.22983279e+03 -7.81076882e+02 1.02678669e+02 | 1.22983279e+03 -7.81076882e+02 1.02678669e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 9.31296598e-01 -3.63862509e-01 1.70505605e-02
3.62076023e-01 9.29813787e-01 6.59338684e-02
-3.98447090e-02 -5.52303881e-02 9.97678307e-01
Translation vector = -1.57710978e+00 2.50865882e+00 -1.04353250e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2532.50054256
V(Q*r_1,...,Q*r_N) = 2532.50054256
V(r_1,...,r_N) = 2532.50054256
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.26172634e+02 -2.91892852e+02 -3.94677218e+02 | -1.26172634e+02 -2.91892852e+02 -3.94677218e+02
1 2.40390801e+03 1.93253457e+02 -2.19798192e+03 | 2.40390801e+03 1.93253457e+02 -2.19798192e+03
2 -4.66967329e+00 -1.29531578e+02 -1.43259962e+02 | -4.66967329e+00 -1.29531578e+02 -1.43259962e+02
3 1.00606777e+03 1.52774314e+03 -1.62194857e+03 | 1.00606777e+03 1.52774314e+03 -1.62194857e+03
4 -1.98849957e+02 -8.06054060e+01 -5.01783692e+02 | -1.98849957e+02 -8.06054060e+01 -5.01783692e+02
5 -8.41125867e+02 8.02869020e+02 -8.02158174e+02 | -8.41125867e+02 8.02869020e+02 -8.02158174e+02
6 -8.07909998e+01 -2.67197688e+02 -3.03389634e+02 | -8.07909998e+01 -2.67197688e+02 -3.03389634e+02
7 1.28801754e+02 3.20815897e+02 1.37928984e+02 | 1.28801754e+02 3.20815897e+02 1.37928984e+02
8 -5.32904252e+02 -1.34889075e+03 1.07804511e+03 | -5.32904252e+02 -1.34889075e+03 1.07804511e+03
9 -6.06094639e+02 -4.76097825e+01 1.09768404e+03 | -6.06094639e+02 -4.76097825e+01 1.09768404e+03
10 1.70251376e+02 -2.33468528e+03 9.23713514e+02 | 1.70251376e+02 -2.33468528e+03 9.23713514e+02
11 2.79741796e+02 2.81105743e+02 4.57501561e+02 | 2.79741796e+02 2.81105743e+02 4.57501561e+02
12 -2.44974122e+03 6.15744197e+02 1.32259358e+03 | -2.44974122e+03 6.15744197e+02 1.32259358e+03
13 -1.49534142e+02 3.60930341e+02 4.28588373e+02 | -1.49534142e+02 3.60930341e+02 4.28588373e+02
14 8.15194154e+02 -8.69422515e+01 1.95498198e+02 | 8.15194154e+02 -8.69422515e+01 1.95498198e+02
15 1.85918526e+02 4.84893789e+02 3.23645809e+02 | 1.85918526e+02 4.84893789e+02 3.23645809e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -9.83064904e-01 -1.78239059e-01 4.25938100e-02
1.23012642e-01 -8.14095665e-01 -5.67552762e-01
1.35835506e-01 -5.52701625e-01 8.22234534e-01
Translation vector = 1.17546451e-01 -2.99034486e-01 -3.12511850e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2746.27565395
V(Q*r_1,...,Q*r_N) = 2746.27565395
V(r_1,...,r_N) = 2746.27565395
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 3.35556970e+01 4.68914245e+01 -2.15229520e+01 | 3.35556970e+01 4.68914245e+01 -2.15229520e+01
1 -3.84548592e+03 5.40471576e+03 -1.79897567e+03 | -3.84548592e+03 5.40471576e+03 -1.79897567e+03
2 1.26407851e+02 1.84343010e+02 -5.37932536e+01 | 1.26407851e+02 1.84343010e+02 -5.37932536e+01
3 -2.22524794e+02 -4.44559295e+01 1.31848985e+02 | -2.22524794e+02 -4.44559295e+01 1.31848985e+02
4 1.29083109e+02 1.61778306e+01 -1.66019235e+02 | 1.29083109e+02 1.61778306e+01 -1.66019235e+02
5 6.91363422e+02 -1.75300030e+03 -5.01216911e+02 | 6.91363422e+02 -1.75300030e+03 -5.01216911e+02
6 -2.65453973e+02 1.68071007e+03 -8.35822818e+02 | -2.65453973e+02 1.68071007e+03 -8.35822818e+02
7 -4.82226859e+02 -3.25567221e+02 1.03771812e+02 | -4.82226859e+02 -3.25567221e+02 1.03771812e+02
8 1.11637659e+03 5.91506937e+02 1.37170909e+03 | 1.11637659e+03 5.91506937e+02 1.37170909e+03
9 4.87968466e+02 -2.35148791e+02 1.43977110e+03 | 4.87968466e+02 -2.35148791e+02 1.43977110e+03
10 9.38202440e+02 1.65110751e+03 3.61587175e+01 | 9.38202440e+02 1.65110751e+03 3.61587175e+01
11 -1.15819224e+03 -1.56228298e+03 3.10969489e+02 | -1.15819224e+03 -1.56228298e+03 3.10969489e+02
12 3.73921784e+03 -5.32877587e+03 -2.35972558e+02 | 3.73921784e+03 -5.32877587e+03 -2.35972558e+02
13 1.54499546e+02 -4.30329499e+02 3.06952218e+00 | 1.54499546e+02 -4.30329499e+02 3.06952218e+00
14 -1.35873784e+03 1.15704507e+02 2.06669573e+02 | -1.35873784e+03 1.15704507e+02 2.06669573e+02
15 -8.40533298e+01 -1.15964583e+01 9.35511104e+00 | -8.40533298e+01 -1.15964583e+01 9.35511104e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.18276207e-01 6.00269034e-01 6.81705290e-01
1.63320732e-01 6.88578786e-01 -7.06530675e-01
-8.93516286e-01 4.06861578e-01 1.89979745e-01
Translation vector = 3.66481383e-01 -1.03230626e+00 -2.94442517e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 553.380492267
V(Q*r_1,...,Q*r_N) = 553.380492267
V(r_1,...,r_N) = 553.380492267
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.85988722e+02 -1.69290879e+01 -2.25639200e+00 | -1.85988722e+02 -1.69290879e+01 -2.25639200e+00
1 1.52641044e+02 8.47750513e+02 -2.54651259e+02 | 1.52641044e+02 8.47750513e+02 -2.54651259e+02
2 -3.36980773e+01 -1.86783670e+01 -3.51475921e+01 | -3.36980773e+01 -1.86783670e+01 -3.51475921e+01
3 2.96376697e+00 2.44561077e+01 -1.38953897e+02 | 2.96376697e+00 2.44561077e+01 -1.38953897e+02
4 -1.41811074e+02 2.31120809e+01 3.71624159e+01 | -1.41811074e+02 2.31120809e+01 3.71624159e+01
5 1.29029014e+02 1.08373864e+02 -2.59831718e+01 | 1.29029014e+02 1.08373864e+02 -2.59831718e+01
6 -7.45632637e+00 8.47133143e+01 -5.40098937e+00 | -7.45632637e+00 8.47133143e+01 -5.40098937e+00
7 -3.94445220e+01 1.01292533e+02 -2.09499045e+01 | -3.94445220e+01 1.01292533e+02 -2.09499045e+01
8 -2.17410849e+02 -8.87023394e+02 3.45792476e+02 | -2.17410849e+02 -8.87023394e+02 3.45792476e+02
9 1.32940885e+02 -4.88230994e+02 2.44825976e+02 | 1.32940885e+02 -4.88230994e+02 2.44825976e+02
10 -2.76607165e+02 -7.07689823e+01 -8.75023469e+01 | -2.76607165e+02 -7.07689823e+01 -8.75023469e+01
11 2.31785205e+02 -1.50758614e+01 -5.53963009e+01 | 2.31785205e+02 -1.50758614e+01 -5.53963009e+01
12 -1.97396836e+02 -9.51501798e+01 1.45100529e+02 | -1.97396836e+02 -9.51501798e+01 1.45100529e+02
13 2.47755695e+02 1.21119504e+01 -6.73464676e+00 | 2.47755695e+02 1.21119504e+01 -6.73464676e+00
14 1.21523418e+02 4.51143094e+02 -1.52217556e+02 | 1.21523418e+02 4.51143094e+02 -1.52217556e+02
15 8.11745436e+01 -6.10965909e+01 1.23126578e+01 | 8.11745436e+01 -6.10965909e+01 1.23126578e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.86864987e-01 -7.24998104e-01 5.09336659e-02
-4.25673640e-01 -4.58106333e-01 -7.80346423e-01
5.89082712e-01 5.14311517e-01 -6.23269782e-01
Translation vector = 5.77059260e-01 -2.45977936e+00 1.86710806e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 7.7259753723
V(Q*r_1,...,Q*r_N) = 7.7259753723
V(r_1,...,r_N) = 7.7259753723
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.51371497e-01 1.86104740e+00 -2.47605143e-01 | -1.51371497e-01 1.86104740e+00 -2.47605143e-01
1 -6.59820096e-01 -1.77839966e+00 4.03722415e+01 | -6.59820096e-01 -1.77839966e+00 4.03722415e+01
2 -2.93296939e-02 3.07784500e-01 4.50308110e-02 | -2.93296939e-02 3.07784500e-01 4.50308110e-02
3 -4.24161743e-01 -1.13749278e+00 5.94975407e+00 | -4.24161743e-01 -1.13749278e+00 5.94975407e+00
4 -8.03353479e-01 9.09139247e+00 -3.63542034e+00 | -8.03353479e-01 9.09139247e+00 -3.63542034e+00
5 -4.31300025e+00 -1.15757534e+01 2.03855170e+00 | -4.31300025e+00 -1.15757534e+01 2.03855170e+00
6 4.67542705e+00 2.84400264e+00 2.79169705e+00 | 4.67542705e+00 2.84400264e+00 2.79169705e+00
7 -1.34190188e-01 6.44932009e-01 7.25054048e-01 | -1.34190188e-01 6.44932009e-01 7.25054048e-01
8 6.46822544e-02 -4.45022702e-02 -4.03057738e+01 | 6.46822544e-02 -4.45022702e-02 -4.03057738e+01
9 7.71044779e-01 -1.04001166e-01 -4.28266783e+00 | 7.71044779e-01 -1.04001166e-01 -4.28266783e+00
10 1.84612756e+00 3.18233582e-01 -6.04430174e+00 | 1.84612756e+00 3.18233582e-01 -6.04430174e+00
11 5.80930721e+00 -3.12267502e+00 -1.95033351e+00 | 5.80930721e+00 -3.12267502e+00 -1.95033351e+00
12 -5.37149838e-01 3.83753200e-01 -5.86938435e-01 | -5.37149838e-01 3.83753200e-01 -5.86938435e-01
13 -2.07768681e+00 -1.31082215e+00 -3.07607180e-01 | -2.07768681e+00 -1.31082215e+00 -3.07607180e-01
14 -3.52714203e+00 7.24218549e+00 4.11137070e+00 | -3.52714203e+00 7.24218549e+00 4.11137070e+00
15 -5.09383215e-01 -3.61968486e+00 1.32694809e+00 | -5.09383215e-01 -3.61968486e+00 1.32694809e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 3.05693330e-01 1.87952852e-01 -9.33394511e-01
9.31256702e-01 1.45123077e-01 3.34215870e-01
1.98273909e-01 -9.71397456e-01 -1.30669196e-01
Translation vector = 1.85253766e+00 -2.53663969e+00 5.62820179e-02
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 10.1811751857
V(Q*r_1,...,Q*r_N) = 10.1811751857
V(r_1,...,r_N) = 10.1811751857
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.52382033e+00 -4.22154855e-01 5.32994402e-01 | 1.52382033e+00 -4.22154855e-01 5.32994402e-01
1 4.69577891e+00 2.68066541e+01 1.65584031e+00 | 4.69577891e+00 2.68066541e+01 1.65584031e+00
2 6.44466636e+00 -1.91241785e+01 1.13381993e+01 | 6.44466636e+00 -1.91241785e+01 1.13381993e+01
3 -6.23438955e-01 1.85580686e+01 -7.40299707e+00 | -6.23438955e-01 1.85580686e+01 -7.40299707e+00
4 1.13682155e+01 -1.66646182e+01 -9.08254785e+00 | 1.13682155e+01 -1.66646182e+01 -9.08254785e+00
5 2.06852780e+01 9.10101024e+00 -8.65750784e+00 | 2.06852780e+01 9.10101024e+00 -8.65750784e+00
6 -6.53294459e-01 -2.49833845e+00 1.96375151e+00 | -6.53294459e-01 -2.49833845e+00 1.96375151e+00
7 -5.18868737e-01 9.20399987e-01 -9.78559063e-01 | -5.18868737e-01 9.20399987e-01 -9.78559063e-01
8 -1.67457281e+01 -1.04794987e+01 6.66220574e+00 | -1.67457281e+01 -1.04794987e+01 6.66220574e+00
9 -2.64287172e+01 2.45275820e+01 2.61903439e+01 | -2.64287172e+01 2.45275820e+01 2.61903439e+01
10 2.47472766e+00 2.92382857e+00 4.74055654e+00 | 2.47472766e+00 2.92382857e+00 4.74055654e+00
11 -2.89713393e+01 5.41277347e+01 4.89773404e+01 | -2.89713393e+01 5.41277347e+01 4.89773404e+01
12 9.69820792e+00 -5.09833527e+01 -6.46561451e+00 | 9.69820792e+00 -5.09833527e+01 -6.46561451e+00
13 -5.61219475e+00 2.03529832e+01 -1.35909095e+01 | -5.61219475e+00 2.03529832e+01 -1.35909095e+01
14 2.95295691e+01 -8.52712089e+01 -2.83807837e+01 | 2.95295691e+01 -8.52712089e+01 -2.83807837e+01
15 -6.86668222e+00 2.81250889e+01 -2.75023126e+01 | -6.86668222e+00 2.81250889e+01 -2.75023126e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 1.44519655e-01 -1.08130597e-02 -9.89442847e-01
-3.10865285e-01 -9.49808393e-01 -3.50255793e-02
-9.39402386e-01 3.12645318e-01 -1.40627386e-01
Translation vector = 7.54745426e-01 3.04563085e+00 -1.55230303e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 498.145329282
V(Q*r_1,...,Q*r_N) = 498.145329282
V(r_1,...,r_N) = 498.145329282
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 9.28954054e+01 1.31933432e+02 1.00444572e+02 | 9.28954054e+01 1.31933432e+02 1.00444572e+02
1 -6.43249927e+02 -5.92485440e+02 5.20714475e+02 | -6.43249927e+02 -5.92485440e+02 5.20714475e+02
2 7.58631787e+02 6.08831783e+02 -5.02124326e+02 | 7.58631787e+02 6.08831783e+02 -5.02124326e+02
3 -6.83689451e+01 -1.15252125e+02 -1.79562543e+02 | -6.83689451e+01 -1.15252125e+02 -1.79562543e+02
4 2.14674327e+02 -4.57010110e+01 3.19907228e+02 | 2.14674327e+02 -4.57010110e+01 3.19907228e+02
5 2.17424429e+02 -4.29918602e+02 8.63272238e+01 | 2.17424429e+02 -4.29918602e+02 8.63272238e+01
6 2.20818132e+02 4.16190758e+01 1.83262013e+01 | 2.20818132e+02 4.16190758e+01 1.83262013e+01
7 1.77139413e+02 -4.01661431e+02 -2.41226550e+02 | 1.77139413e+02 -4.01661431e+02 -2.41226550e+02
8 -1.21008877e+02 1.09994853e+02 6.48649608e+01 | -1.21008877e+02 1.09994853e+02 6.48649608e+01
9 -1.06863475e+02 1.27284627e+02 6.09918399e+00 | -1.06863475e+02 1.27284627e+02 6.09918399e+00
10 -5.42915909e-01 4.33193167e+02 -9.49200921e+01 | -5.42915909e-01 4.33193167e+02 -9.49200921e+01
11 -1.72517228e+02 -2.78616250e+02 -2.44833545e+02 | -1.72517228e+02 -2.78616250e+02 -2.44833545e+02
12 -2.00218992e+02 2.92151257e+02 1.86201599e+02 | -2.00218992e+02 2.92151257e+02 1.86201599e+02
13 -1.69063815e+02 -1.77247021e+02 1.71261344e+02 | -1.69063815e+02 -1.77247021e+02 1.71261344e+02
14 -5.16801462e+01 4.39647472e+02 -8.29550546e+01 | -5.16801462e+01 4.39647472e+02 -8.29550546e+01
15 -1.48069172e+02 -1.43773786e+02 -1.28524677e+02 | -1.48069172e+02 -1.43773786e+02 -1.28524677e+02
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Mt (Configuration in file "config-Mt.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -6.65292100e-01 3.22629087e-02 7.45885733e-01
-3.97169063e-01 -8.61258923e-01 -3.17001267e-01
6.32173360e-01 -5.07141176e-01 5.85802587e-01
Translation vector = 2.76894230e+00 1.16299296e+00 9.21960033e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -40.9503936939
V(Q*r_1,...,Q*r_N) = -40.9503936939
V(r_1,...,r_N) = -40.9503936939
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 5.83094935e-01 -8.92766307e+00 4.61571921e+00 | 5.83094935e-01 -8.92766307e+00 4.61571921e+00
1 -3.67696388e+01 8.61700404e+00 -5.42664616e+01 | -3.67696388e+01 8.61700404e+00 -5.42664616e+01
2 7.19521357e+00 -2.54321396e+00 -3.07999136e+00 | 7.19521357e+00 -2.54321396e+00 -3.07999136e+00
3 2.35525416e+01 2.45799190e+01 3.27966560e+02 | 2.35525416e+01 2.45799190e+01 3.27966560e+02
4 4.35176548e+00 2.98701887e+01 -8.51867120e+00 | 4.35176548e+00 2.98701887e+01 -8.51867120e+00
5 -5.54262312e+00 -2.47954189e+01 2.23065650e+01 | -5.54262312e+00 -2.47954189e+01 2.23065650e+01
6 -2.52808881e+00 -2.04877205e+01 -3.29366591e+02 | -2.52808881e+00 -2.04877205e+01 -3.29366591e+02
7 6.77507796e+00 -8.76001051e-01 3.42550637e+00 | 6.77507796e+00 -8.76001051e-01 3.42550637e+00
8 -7.72180505e+00 -1.29422809e+00 -4.74582775e+00 | -7.72180505e+00 -1.29422809e+00 -4.74582775e+00
9 1.40057838e+02 -4.25854110e+01 -9.81532042e+00 | 1.40057838e+02 -4.25854110e+01 -9.81532042e+00
10 -1.43081507e+02 5.68680704e+01 1.00792350e+02 | -1.43081507e+02 5.68680704e+01 1.00792350e+02
11 -5.82415025e-03 -1.49218556e+01 1.36720414e+01 | -5.82415025e-03 -1.49218556e+01 1.36720414e+01
12 -8.33436429e+00 1.09191136e+02 -9.56740915e+01 | -8.33436429e+00 1.09191136e+02 -9.56740915e+01
13 2.76890487e+01 -1.30406648e+02 5.00833303e+01 | 2.76890487e+01 -1.30406648e+02 5.00833303e+01
14 -1.66069598e+01 7.85159053e+01 -4.23238008e+01 | -1.66069598e+01 7.85159053e+01 -4.23238008e+01
15 1.03862309e+01 -6.08040629e+01 2.49286834e+01 | 1.03862309e+01 -6.08040629e+01 2.49286834e+01
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = N (Configuration in file "config-N.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -8.66467472e-01 1.90929840e-01 -4.61280734e-01
-4.97527769e-01 -4.06560240e-01 7.66273378e-01
-4.12339526e-02 8.93450932e-01 4.47264121e-01
Translation vector = -2.58913293e+00 1.77305635e+00 1.49218929e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -20.6241221371
V(Q*r_1,...,Q*r_N) = -20.6241221371
V(r_1,...,r_N) = -20.6241221371
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.19401163e+00 1.16212343e-02 1.41049063e+00 | -1.19401163e+00 1.16212343e-02 1.41049063e+00
1 2.93208415e+00 -1.95723063e+00 2.26868065e+00 | 2.93208415e+00 -1.95723063e+00 2.26868065e+00
2 2.25825474e-01 7.17010439e-01 1.55231012e+00 | 2.25825474e-01 7.17010439e-01 1.55231012e+00
3 2.44333969e+00 1.86153589e+00 2.34643406e+00 | 2.44333969e+00 1.86153589e+00 2.34643406e+00
4 -6.86476054e+00 1.86678751e+00 1.34401289e+00 | -6.86476054e+00 1.86678751e+00 1.34401289e+00
5 7.38348504e-02 2.79173988e+00 -4.77001143e+00 | 7.38348504e-02 2.79173988e+00 -4.77001143e+00
6 -5.44876783e-01 3.38270246e+00 6.66695227e-01 | -5.44876783e-01 3.38270246e+00 6.66695227e-01
7 7.83692235e-01 2.82248762e+00 -2.09937756e+00 | 7.83692235e-01 2.82248762e+00 -2.09937756e+00
8 -3.96040435e-01 -1.85914835e+00 5.89839613e-01 | -3.96040435e-01 -1.85914835e+00 5.89839613e-01
9 5.65039856e-01 -2.77541558e+00 2.19602278e-01 | 5.65039856e-01 -2.77541558e+00 2.19602278e-01
10 9.00161420e-01 -1.30505613e+00 2.24831499e+00 | 9.00161420e-01 -1.30505613e+00 2.24831499e+00
11 2.64971226e+00 -7.71245525e-01 -2.80132103e-01 | 2.64971226e+00 -7.71245525e-01 -2.80132103e-01
12 -2.12882925e+00 -3.43837762e+00 -4.92133438e-01 | -2.12882925e+00 -3.43837762e+00 -4.92133438e-01
13 -2.17015952e-01 -8.56699190e-01 -2.49151708e+00 | -2.17015952e-01 -8.56699190e-01 -2.49151708e+00
14 -3.95107592e-01 -6.70612527e-01 -1.18661999e+00 | -3.95107592e-01 -6.70612527e-01 -1.18661999e+00
15 1.16695225e+00 1.79900517e-01 -1.32658886e+00 | 1.16695225e+00 1.79900517e-01 -1.32658886e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.89674459e-01 -7.22171225e-01 5.30835383e-02
-4.26257806e-01 -3.45628412e-01 8.35969666e-01
-5.85366059e-01 -5.99174200e-01 -5.46202211e-01
Translation vector = 2.57636831e+00 -1.72415657e+00 -5.09131466e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 817.743647713
V(Q*r_1,...,Q*r_N) = 817.743647713
V(r_1,...,r_N) = 817.743647713
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.50603682e+01 -1.09053250e+02 5.73394125e+02 | -2.50603682e+01 -1.09053250e+02 5.73394125e+02
1 -6.21514239e+01 -1.28499146e+02 -5.33076154e+02 | -6.21514239e+01 -1.28499146e+02 -5.33076154e+02
2 5.85908490e+01 -4.06050735e+01 2.80383588e+01 | 5.85908490e+01 -4.06050735e+01 2.80383588e+01
3 1.32282904e+03 7.19070452e+02 -6.09748673e+02 | 1.32282904e+03 7.19070452e+02 -6.09748673e+02
4 -3.29322111e+01 -9.03793301e+00 1.84936029e+02 | -3.29322111e+01 -9.03793301e+00 1.84936029e+02
5 -1.38595406e+02 -1.42911837e+01 -1.64557930e+02 | -1.38595406e+02 -1.42911837e+01 -1.64557930e+02
6 -1.20310264e+03 -8.53824427e+02 6.80886805e+02 | -1.20310264e+03 -8.53824427e+02 6.80886805e+02
7 -1.61057235e+01 -2.01340386e+01 -9.46184015e+01 | -1.61057235e+01 -2.01340386e+01 -9.46184015e+01
8 -7.26490512e+00 2.95705521e+02 3.97013435e+01 | -7.26490512e+00 2.95705521e+02 3.97013435e+01
9 2.15770963e+02 4.27319216e+02 2.34345861e+01 | 2.15770963e+02 4.27319216e+02 2.34345861e+01
10 9.88190205e+01 6.89888235e+01 4.35710494e+02 | 9.88190205e+01 6.89888235e+01 4.35710494e+02
11 6.05507104e+01 -2.28220717e+01 -4.56184219e+02 | 6.05507104e+01 -2.28220717e+01 -4.56184219e+02
12 -2.71133830e+02 3.59290926e+01 3.57805627e+02 | -2.71133830e+02 3.59290926e+01 3.57805627e+02
13 -3.47016907e+02 9.29373015e+01 -4.49258661e+02 | -3.47016907e+02 9.29373015e+01 -4.49258661e+02
14 3.30779610e+02 -4.35377275e+02 2.30340965e+01 | 3.30779610e+02 -4.35377275e+02 2.30340965e+01
15 1.60232195e+01 -6.30600884e+00 -3.94974269e+01 | 1.60232195e+01 -6.30600884e+00 -3.94974269e+01
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Nb (Configuration in file "config-Nb.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 5.61212014e-01 -1.90572058e-01 8.05433651e-01
-6.34757959e-01 -7.23601326e-01 2.71078317e-01
5.31152905e-01 -6.63387829e-01 -5.27060888e-01
Translation vector = -3.44115156e-01 9.39573373e-01 2.97798439e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 3060.06642898
V(Q*r_1,...,Q*r_N) = 3060.06642898
V(r_1,...,r_N) = 3060.06642898
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -3.14132454e+02 8.14147391e+02 5.14765734e+02 | -3.14132454e+02 8.14147391e+02 5.14765734e+02
1 1.43066481e+03 1.35869164e+02 8.87719596e+02 | 1.43066481e+03 1.35869164e+02 8.87719596e+02
2 -1.49741366e+02 2.49643808e+01 5.27032340e+02 | -1.49741366e+02 2.49643808e+01 5.27032340e+02
3 -8.32122783e+01 -8.88485070e+02 4.31515645e+02 | -8.32122783e+01 -8.88485070e+02 4.31515645e+02
4 -1.56364640e+03 -5.92558152e+02 -7.81802917e+02 | -1.56364640e+03 -5.92558152e+02 -7.81802917e+02
5 -2.33454538e+03 -1.17043335e+03 -1.93494439e+03 | -2.33454538e+03 -1.17043335e+03 -1.93494439e+03
6 -1.93609542e+03 8.44106730e+02 1.87957681e+03 | -1.93609542e+03 8.44106730e+02 1.87957681e+03
7 1.78644918e+03 -2.04737829e+03 -3.33605198e+02 | 1.78644918e+03 -2.04737829e+03 -3.33605198e+02
8 -1.17689702e+02 2.55854645e+02 5.89905858e+01 | -1.17689702e+02 2.55854645e+02 5.89905858e+01
9 6.66127583e+02 1.03406877e+03 -3.02284812e+02 | 6.66127583e+02 1.03406877e+03 -3.02284812e+02
10 -1.16350187e+03 1.92522952e+03 7.06026025e+02 | -1.16350187e+03 1.92522952e+03 7.06026025e+02
11 1.81102869e+03 -9.40389426e+02 -7.09088913e+02 | 1.81102869e+03 -9.40389426e+02 -7.09088913e+02
12 -4.50771473e+02 1.11818898e+03 -1.23599997e+03 | -4.50771473e+02 1.11818898e+03 -1.23599997e+03
13 3.96617580e+02 -9.54654754e+01 -1.28388980e+03 | 3.96617580e+02 -9.54654754e+01 -1.28388980e+03
14 1.58426247e+03 5.63848883e+01 1.77127492e+03 | 1.58426247e+03 5.63848883e+01 1.77127492e+03
15 4.38186026e+02 -4.74104712e+02 -1.95285650e+02 | 4.38186026e+02 -4.74104712e+02 -1.95285650e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -1.28537070e-01 8.26056651e-01 5.48733662e-01
1.15689357e-01 -5.37055564e-01 8.35576025e-01
9.84933599e-01 1.70885139e-01 -2.65344140e-02
Translation vector = 2.20827067e+00 -1.27087983e+00 -1.83793620e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 6398.35061697
V(Q*r_1,...,Q*r_N) = 6398.35061697
V(r_1,...,r_N) = 6398.35061697
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -5.68615990e+02 -1.50417465e+02 -3.96280235e+02 | -5.68615990e+02 -1.50417465e+02 -3.96280235e+02
1 -1.95678088e+03 -1.06184663e+03 2.72230230e+03 | -1.95678088e+03 -1.06184663e+03 2.72230230e+03
2 -1.04266205e+03 -3.73604154e+02 -4.92614473e+02 | -1.04266205e+03 -3.73604154e+02 -4.92614473e+02
3 -1.29179879e+01 -7.93016563e+02 2.30328139e+03 | -1.29179879e+01 -7.93016563e+02 2.30328139e+03
4 -1.03953904e+02 -9.74988375e+02 -3.90100722e+02 | -1.03953904e+02 -9.74988375e+02 -3.90100722e+02
5 2.00903611e+03 -1.34042195e+03 -2.52177362e+02 | 2.00903611e+03 -1.34042195e+03 -2.52177362e+02
6 -2.49087853e+03 -1.09055567e+03 -5.65917133e+02 | -2.49087853e+03 -1.09055567e+03 -5.65917133e+02
7 9.66345089e+02 -5.08079427e+02 2.03258860e+03 | 9.66345089e+02 -5.08079427e+02 2.03258860e+03
8 -1.04594867e+03 1.61009202e+03 -2.60258938e+03 | -1.04594867e+03 1.61009202e+03 -2.60258938e+03
9 1.08920440e+03 9.28881744e+02 3.57893589e+02 | 1.08920440e+03 9.28881744e+02 3.57893589e+02
10 -4.89732032e+03 -3.09094710e+02 -4.59753862e+03 | -4.89732032e+03 -3.09094710e+02 -4.59753862e+03
11 4.31490456e+03 2.45296500e+03 4.02994249e+03 | 4.31490456e+03 2.45296500e+03 4.02994249e+03
12 1.50448240e+03 -4.32159481e+02 -3.10163287e+03 | 1.50448240e+03 -4.32159481e+02 -3.10163287e+03
13 1.94383688e+03 8.75603917e+02 6.57396993e+02 | 1.94383688e+03 8.75603917e+02 6.57396993e+02
14 -1.67071254e+03 5.68772865e+02 -1.37995258e+03 | -1.67071254e+03 5.68772865e+02 -1.37995258e+03
15 1.96198143e+03 5.97868875e+02 1.67539803e+03 | 1.96198143e+03 5.97868875e+02 1.67539803e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -1.13746165e-01 7.02190883e-01 7.02844061e-01
7.21889794e-02 7.11406904e-01 -6.99062922e-01
-9.90883727e-01 -2.87781311e-02 -1.31610250e-01
Translation vector = 2.18561567e+00 -1.78988186e+00 -1.37441314e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -0.0400504036261
V(Q*r_1,...,Q*r_N) = -0.0400504036261
V(r_1,...,r_N) = -0.0400504036261
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.35132467e-02 8.22639088e-04 -8.77197032e-03 | 1.35132467e-02 8.22639088e-04 -8.77197032e-03
1 -1.42020030e-01 -8.72892434e-02 -7.16595508e-02 | -1.42020030e-01 -8.72892434e-02 -7.16595508e-02
2 2.16725106e-02 1.60609062e-03 1.60384212e-03 | 2.16725106e-02 1.60609062e-03 1.60384212e-03
3 -4.91292519e-02 -7.87977369e-02 -1.01582293e-01 | -4.91292519e-02 -7.87977369e-02 -1.01582293e-01
4 3.44372053e-04 -8.57520394e-03 -1.16416379e-02 | 3.44372053e-04 -8.57520394e-03 -1.16416379e-02
5 -4.88905398e-03 -1.92261569e-02 -3.69973347e-03 | -4.88905398e-03 -1.92261569e-02 -3.69973347e-03
6 4.88263081e-02 1.19653417e-01 7.08482692e-02 | 4.88263081e-02 1.19653417e-01 7.08482692e-02
7 -6.03972107e-03 -1.69229028e-02 1.27157562e-02 | -6.03972107e-03 -1.69229028e-02 1.27157562e-02
8 -5.01854062e-01 -6.85423126e-02 8.19465900e-02 | -5.01854062e-01 -6.85423126e-02 8.19465900e-02
9 4.96180875e-01 8.30862750e-02 -1.01495864e-01 | 4.96180875e-01 8.30862750e-02 -1.01495864e-01
10 5.21780278e-03 1.70773259e-02 9.07080415e-03 | 5.21780278e-03 1.70773259e-02 9.07080415e-03
11 -7.77127259e-03 -9.63486682e-02 -9.83512851e-02 | -7.77127259e-03 -9.63486682e-02 -9.83512851e-02
12 6.34797494e-02 4.64802232e-02 1.62347197e-01 | 6.34797494e-02 4.64802232e-02 1.62347197e-01
13 7.16511226e-02 -9.78313007e-03 -5.56095028e-02 | 7.16511226e-02 -9.78313007e-03 -5.56095028e-02
14 -6.54179557e-02 1.06897460e-01 1.34830324e-01 | -6.54179557e-02 1.06897460e-01 1.34830324e-01
15 5.62353598e-02 9.86192347e-03 -2.05509448e-02 | 5.62353598e-02 9.86192347e-03 -2.05509448e-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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 8.15487203e-01 5.49762686e-01 1.80946430e-01
-3.89156239e-01 2.89414878e-01 8.74526415e-01
4.28413402e-01 -7.83581532e-01 4.49957709e-01
Translation vector = 1.65072524e+00 1.79796363e+00 -1.97788710e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2.15806181194
V(Q*r_1,...,Q*r_N) = 2.15806181194
V(r_1,...,r_N) = 2.15806181194
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -6.05953272e+00 -2.87901518e+01 -1.34693706e+01 | -6.05953272e+00 -2.87901518e+01 -1.34693706e+01
1 1.75809245e+00 -1.00711259e+01 5.06302591e+00 | 1.75809245e+00 -1.00711259e+01 5.06302591e+00
2 6.58344193e-01 8.68624102e-01 -2.54395617e-02 | 6.58344193e-01 8.68624102e-01 -2.54395617e-02
3 -6.04014988e-01 1.05317554e+00 -1.38819063e+00 | -6.04014988e-01 1.05317554e+00 -1.38819063e+00
4 -1.38018065e+01 -6.98149036e+00 -3.90826774e+00 | -1.38018065e+01 -6.98149036e+00 -3.90826774e+00
5 9.08385718e+00 2.65115046e+00 -2.34023115e+01 | 9.08385718e+00 2.65115046e+00 -2.34023115e+01
6 -1.62788085e+01 -1.36922356e+01 1.89285253e+00 | -1.62788085e+01 -1.36922356e+01 1.89285253e+00
7 1.65293843e+01 9.90983560e+00 1.43935578e+00 | 1.65293843e+01 9.90983560e+00 1.43935578e+00
8 5.36645631e+00 2.97357891e+01 1.45373241e+01 | 5.36645631e+00 2.97357891e+01 1.45373241e+01
9 -9.57919450e-01 -1.28624113e+00 3.28975634e+00 | -9.57919450e-01 -1.28624113e+00 3.28975634e+00
10 -5.21914922e+01 -2.54595398e+01 -3.50886052e+00 | -5.21914922e+01 -2.54595398e+01 -3.50886052e+00
11 5.12617021e+01 2.55986226e+01 2.33158855e-01 | 5.12617021e+01 2.55986226e+01 2.33158855e-01
12 -2.52438774e+01 -6.07709755e+00 -9.06430117e+00 | -2.52438774e+01 -6.07709755e+00 -9.06430117e+00
13 2.08392071e+01 2.31356817e+01 8.35255312e-01 | 2.08392071e+01 2.31356817e+01 8.35255312e-01
14 8.95361144e+00 -5.20199491e-01 2.71044432e+01 | 8.95361144e+00 -5.20199491e-01 2.71044432e+01
15 6.86796694e-01 -7.47974845e-02 3.71569665e-01 | 6.86796694e-01 -7.47974845e-02 3.71569665e-01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -2.09637690e-01 -8.67464120e-01 -4.51174068e-01
5.75797134e-01 2.63410294e-01 -7.73997853e-01
7.90259261e-01 -4.22043858e-01 4.44262629e-01
Translation vector = -8.86140036e-02 -7.68160806e-01 3.04494350e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -67.4354322145
V(Q*r_1,...,Q*r_N) = -67.4354322145
V(r_1,...,r_N) = -67.4354322145
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -4.57339283e+00 -5.50265846e-01 2.22595487e+00 | -4.57339283e+00 -5.50265846e-01 2.22595487e+00
1 6.95622442e+00 7.35265353e+00 1.21605453e+01 | 6.95622442e+00 7.35265353e+00 1.21605453e+01
2 1.59601054e+01 -4.01145873e+00 -9.99640758e+00 | 1.59601054e+01 -4.01145873e+00 -9.99640758e+00
3 -2.15015182e+01 -3.84674507e+00 5.64648122e+00 | -2.15015182e+01 -3.84674507e+00 5.64648122e+00
4 3.21808762e+01 -2.91912860e+00 -2.13281486e+01 | 3.21808762e+01 -2.91912860e+00 -2.13281486e+01
5 -3.62593778e+01 1.97350032e+00 2.71292559e+01 | -3.62593778e+01 1.97350032e+00 2.71292559e+01
6 1.67971259e+01 -2.92366200e+00 -1.57402149e+00 | 1.67971259e+01 -2.92366200e+00 -1.57402149e+00
7 -1.15886727e+01 -3.87723845e+00 4.89697602e+00 | -1.15886727e+01 -3.87723845e+00 4.89697602e+00
8 -3.33685528e+00 5.37369562e+00 1.94500278e-01 | -3.33685528e+00 5.37369562e+00 1.94500278e-01
9 -1.25037508e+01 -7.27623531e+00 -1.30310695e+01 | -1.25037508e+01 -7.27623531e+00 -1.30310695e+01
10 1.09100456e+01 1.70223374e+01 4.48270834e+00 | 1.09100456e+01 1.70223374e+01 4.48270834e+00
11 -1.18737826e+00 3.05187181e-02 -8.36643803e-01 | -1.18737826e+00 3.05187181e-02 -8.36643803e-01
12 -4.53578338e+00 -1.02345649e+01 -2.29021821e+00 | -4.53578338e+00 -1.02345649e+01 -2.29021821e+00
13 1.66618687e+00 1.21530640e+00 3.99568570e-01 | 1.66618687e+00 1.21530640e+00 3.99568570e-01
14 6.34111579e+00 3.76812780e+00 -4.99239387e+00 | 6.34111579e+00 3.76812780e+00 -4.99239387e+00
15 4.67504901e+00 -1.09684092e+00 -3.08708748e+00 | 4.67504901e+00 -1.09684092e+00 -3.08708748e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -9.31269093e-01 1.75789342e-01 3.19117508e-01
-3.58907068e-01 -2.92053741e-01 -8.86504556e-01
-6.26385899e-02 -9.40107823e-01 3.35072660e-01
Translation vector = 2.66186755e+00 -1.05147475e+00 1.29555639e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 244.756651585
V(Q*r_1,...,Q*r_N) = 244.756651585
V(r_1,...,r_N) = 244.756651585
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 5.56160197e-01 5.40870790e+00 4.05039417e+00 | 5.56160197e-01 5.40870790e+00 4.05039417e+00
1 -8.78700330e+01 -1.20567975e+01 1.08469514e+02 | -8.78700330e+01 -1.20567975e+01 1.08469514e+02
2 4.74406346e+01 1.05596487e+02 6.47426947e+01 | 4.74406346e+01 1.05596487e+02 6.47426947e+01
3 -5.93225778e+01 -1.05152481e+02 -5.45475503e+01 | -5.93225778e+01 -1.05152481e+02 -5.45475503e+01
4 4.66203104e+01 8.62717112e+01 -6.77026224e+01 | 4.66203104e+01 8.62717112e+01 -6.77026224e+01
5 7.32780278e+01 4.34006881e+01 -1.18740466e+02 | 7.32780278e+01 4.34006881e+01 -1.18740466e+02
6 -4.36603391e+01 5.98239425e+01 -2.49609517e+00 | -4.36603391e+01 5.98239425e+01 -2.49609517e+00
7 -1.47812881e+02 1.29894068e+00 -1.29470257e+02 | -1.47812881e+02 1.29894068e+00 -1.29470257e+02
8 1.69353877e+01 1.02001513e+01 2.21336645e+01 | 1.69353877e+01 1.02001513e+01 2.21336645e+01
9 3.82670410e+01 -3.50129356e+01 -6.07073071e+00 | 3.82670410e+01 -3.50129356e+01 -6.07073071e+00
10 3.60061069e+01 2.29179473e+02 1.26691161e+02 | 3.60061069e+01 2.29179473e+02 1.26691161e+02
11 -8.47872478e+01 -2.17896003e+02 -1.05825344e+02 | -8.47872478e+01 -2.17896003e+02 -1.05825344e+02
12 1.27107805e+02 1.51420340e+02 4.27082702e+01 | 1.27107805e+02 1.51420340e+02 4.27082702e+01
13 -6.43826732e+00 -2.16960528e+02 -6.57686779e+01 | -6.43826732e+00 -2.16960528e+02 -6.57686779e+01
14 4.62438471e+01 -9.53599918e+01 1.84874920e+02 | 4.62438471e+01 -9.53599918e+01 1.84874920e+02
15 -2.56397411e+00 -1.01617047e+01 -3.04887565e+00 | -2.56397411e+00 -1.01617047e+01 -3.04887565e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 7.63671104e-01 1.11384641e-01 6.35924451e-01
4.67145609e-01 -7.75227120e-01 -4.25203354e-01
4.45624758e-01 6.21784829e-01 -6.44051396e-01
Translation vector = 2.93562934e+00 -1.10451089e+00 -1.78158541e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 14250.0487056
V(Q*r_1,...,Q*r_N) = 14250.0487056
V(r_1,...,r_N) = 14250.0487056
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -7.00999168e+03 3.44947907e+03 -2.50911513e+03 | -7.00999168e+03 3.44947907e+03 -2.50911513e+03
1 6.41041592e+03 -3.36172855e+03 -1.47119454e+02 | 6.41041592e+03 -3.36172855e+03 -1.47119454e+02
2 -6.08947010e+02 2.06848352e+03 -6.45617197e+00 | -6.08947010e+02 2.06848352e+03 -6.45617197e+00
3 2.01189458e+04 1.35304166e+04 -1.09391738e+04 | 2.01189458e+04 1.35304166e+04 -1.09391738e+04
4 -4.26664713e+03 -2.22918788e+03 2.20951174e+03 | -4.26664713e+03 -2.22918788e+03 2.20951174e+03
5 6.29758434e+02 -9.25167459e+02 8.99113229e+02 | 6.29758434e+02 -9.25167459e+02 8.99113229e+02
6 -2.04014330e+04 -7.34743722e+03 1.56480643e+04 | -2.04014330e+04 -7.34743722e+03 1.56480643e+04
7 7.39886562e+02 -7.13362787e+02 2.26139053e+03 | 7.39886562e+02 -7.13362787e+02 2.26139053e+03
8 -1.63438770e+03 -1.69075730e+01 -1.36387842e+03 | -1.63438770e+03 -1.69075730e+01 -1.36387842e+03
9 2.11446162e+03 -5.77662710e+02 -1.81108790e+03 | 2.11446162e+03 -5.77662710e+02 -1.81108790e+03
10 2.72077537e+03 2.67046251e+03 -1.82302666e+03 | 2.72077537e+03 2.67046251e+03 -1.82302666e+03
11 4.53877873e+03 2.31688094e+03 -3.03589486e+03 | 4.53877873e+03 2.31688094e+03 -3.03589486e+03
12 -6.95291284e+03 2.03290595e+03 -1.94038390e+03 | -6.95291284e+03 2.03290595e+03 -1.94038390e+03
13 5.50370012e+03 -3.53476082e+03 2.10558517e+03 | 5.50370012e+03 -3.53476082e+03 2.10558517e+03
14 -2.53751667e+03 -6.89291542e+03 2.63090429e+02 | -2.53751667e+03 -6.89291542e+03 2.63090429e+02
15 6.35113445e+02 -4.69498166e+02 1.89380927e+02 | 6.35113445e+02 -4.69498166e+02 1.89380927e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 3.40681715e-01 -2.38327125e-01 9.09470258e-01
-1.36094731e-01 -9.69650278e-01 -2.03117116e-01
9.30276407e-01 -5.45758226e-02 -3.62777186e-01
Translation vector = 1.64433513e+00 1.71260108e+00 -2.05736820e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -7.31361840229
V(Q*r_1,...,Q*r_N) = -7.31361840229
V(r_1,...,r_N) = -7.31361840229
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 6.69406005e-01 -9.12861814e-01 4.85355793e-01 | 6.69406005e-01 -9.12861814e-01 4.85355793e-01
1 -3.27178551e-01 -1.21450718e-01 1.94432083e-01 | -3.27178551e-01 -1.21450718e-01 1.94432083e-01
2 3.47326671e-01 -9.64055128e-01 -9.51005152e-01 | 3.47326671e-01 -9.64055128e-01 -9.51005152e-01
3 -4.39979734e-01 -5.33686640e-01 -1.05189651e+00 | -4.39979734e-01 -5.33686640e-01 -1.05189651e+00
4 8.34265962e-01 1.95369004e-02 2.39909616e-01 | 8.34265962e-01 1.95369004e-02 2.39909616e-01
5 1.34925451e+00 1.45782764e+00 2.42631652e-01 | 1.34925451e+00 1.45782764e+00 2.42631652e-01
6 1.16947722e+00 3.27821553e-01 -5.43166010e-01 | 1.16947722e+00 3.27821553e-01 -5.43166010e-01
7 4.17543957e-01 7.32803667e-01 -7.03535661e-01 | 4.17543957e-01 7.32803667e-01 -7.03535661e-01
8 -7.59097316e-02 -5.79583588e-01 3.94872551e-01 | -7.59097316e-02 -5.79583588e-01 3.94872551e-01
9 -9.36104516e-01 -2.19975962e-01 3.23789787e-01 | -9.36104516e-01 -2.19975962e-01 3.23789787e-01
10 -1.74127008e-01 -7.50262908e-01 1.08174103e-02 | -1.74127008e-01 -7.50262908e-01 1.08174103e-02
11 -8.41647325e-01 1.18579598e-01 -2.35977373e-01 | -8.41647325e-01 1.18579598e-01 -2.35977373e-01
12 3.41466188e-01 2.78120417e-02 1.35564678e+00 | 3.41466188e-01 2.78120417e-02 1.35564678e+00
13 -4.37457189e-01 1.07492872e+00 6.23336112e-01 | -4.37457189e-01 1.07492872e+00 6.23336112e-01
14 -1.19125746e+00 -2.79444082e-01 -4.00975159e-01 | -1.19125746e+00 -2.79444082e-01 -4.00975159e-01
15 -7.05078997e-01 6.02010718e-01 1.57640784e-02 | -7.05078997e-01 6.02010718e-01 1.57640784e-02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 2.70497516e-01 2.16904136e-01 -9.37967851e-01
2.58128426e-01 -9.54955086e-01 -1.46391595e-01
-9.27470112e-01 -2.02517602e-01 -3.14302102e-01
Translation vector = 2.41404789e+00 -2.14456105e-01 1.99899619e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2.61731294854
V(Q*r_1,...,Q*r_N) = 2.61731294854
V(r_1,...,r_N) = 2.61731294854
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.76561929e-01 4.27953857e-01 8.00939330e-01 | 2.76561929e-01 4.27953857e-01 8.00939330e-01
1 1.11540131e+00 -1.57245574e+00 -8.77405465e-01 | 1.11540131e+00 -1.57245574e+00 -8.77405465e-01
2 6.56869776e-01 8.31804785e-01 1.42016920e-02 | 6.56869776e-01 8.31804785e-01 1.42016920e-02
3 -5.04560901e-01 1.48138861e+00 -1.43455803e+00 | -5.04560901e-01 1.48138861e+00 -1.43455803e+00
4 1.53134851e-01 8.11601017e-02 4.53884631e-01 | 1.53134851e-01 8.11601017e-02 4.53884631e-01
5 -5.29818397e-01 -8.60985267e-01 -9.31874084e-02 | -5.29818397e-01 -8.60985267e-01 -9.31874084e-02
6 1.98801234e+00 5.42831048e-01 2.50596799e+00 | 1.98801234e+00 5.42831048e-01 2.50596799e+00
7 -4.48775528e-01 -1.11830771e+00 -1.96798469e+00 | -4.48775528e-01 -1.11830771e+00 -1.96798469e+00
8 -1.31020419e+00 8.56761373e-01 1.26673369e+00 | -1.31020419e+00 8.56761373e-01 1.26673369e+00
9 -3.71025385e+00 1.22044142e+00 -5.40505139e-01 | -3.71025385e+00 1.22044142e+00 -5.40505139e-01
10 3.28505102e-01 1.88236219e+00 -3.40563840e-01 | 3.28505102e-01 1.88236219e+00 -3.40563840e-01
11 -1.24781032e+00 1.12043194e+00 -1.58988735e+00 | -1.24781032e+00 1.12043194e+00 -1.58988735e+00
12 1.21857729e+00 -2.31727158e+00 2.04800360e+00 | 1.21857729e+00 -2.31727158e+00 2.04800360e+00
13 -6.47441399e-01 -9.67374147e-01 4.31061114e-01 | -6.47441399e-01 -9.67374147e-01 4.31061114e-01
14 2.69074475e+00 -9.44228326e-01 7.59592329e-01 | 2.69074475e+00 -9.44228326e-01 7.59592329e-01
15 -2.89427676e-02 -6.64512544e-01 -1.43629245e+00 | -2.89427676e-02 -6.64512544e-01 -1.43629245e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.46231264e-01 -7.43139798e-01 -1.73575327e-01
7.27557870e-01 5.31307547e-01 4.34018244e-01
-2.30314348e-01 -4.06762254e-01 8.84024756e-01
Translation vector = -1.35069167e+00 1.99192708e+00 2.01927287e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 928.62791907
V(Q*r_1,...,Q*r_N) = 928.62791907
V(r_1,...,r_N) = 928.62791907
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.58473607e+01 -3.65948012e+01 1.49158176e+01 | 2.58473607e+01 -3.65948012e+01 1.49158176e+01
1 -2.85767184e+01 -6.64459958e+02 1.91094001e+03 | -2.85767184e+01 -6.64459958e+02 1.91094001e+03
2 7.74887631e+00 -5.14422878e+00 1.62678063e+00 | 7.74887631e+00 -5.14422878e+00 1.62678063e+00
3 4.58391388e+02 2.13432560e+02 -3.48417820e+02 | 4.58391388e+02 2.13432560e+02 -3.48417820e+02
4 -2.83776047e+02 -2.71319974e+02 -2.69871717e+02 | -2.83776047e+02 -2.71319974e+02 -2.69871717e+02
5 -1.23002453e+02 5.52006295e+01 -4.24045817e+01 | -1.23002453e+02 5.52006295e+01 -4.24045817e+01
6 1.93161666e+02 5.34605427e+02 -1.80843906e+03 | 1.93161666e+02 5.34605427e+02 -1.80843906e+03
7 -1.53377206e+01 2.61089052e+02 -3.11194905e+02 | -1.53377206e+01 2.61089052e+02 -3.11194905e+02
8 1.50959442e+02 -6.23722487e+02 -7.10552570e+01 | 1.50959442e+02 -6.23722487e+02 -7.10552570e+01
9 3.09035618e+02 6.72646421e+02 3.48413027e+02 | 3.09035618e+02 6.72646421e+02 3.48413027e+02
10 1.08942632e+02 -2.55593417e+02 3.28125600e+02 | 1.08942632e+02 -2.55593417e+02 3.28125600e+02
11 2.53461716e+01 8.66864415e+01 7.97683807e+01 | 2.53461716e+01 8.66864415e+01 7.97683807e+01
12 -4.52506056e+02 -3.88605705e+01 -2.76348777e+02 | -4.52506056e+02 -3.88605705e+01 -2.76348777e+02
13 -1.87800978e+02 -8.37095460e+01 7.58907517e+01 | -1.87800978e+02 -8.37095460e+01 7.58907517e+01
14 1.25278953e+02 -2.22821863e+03 -2.08455167e+02 | 1.25278953e+02 -2.22821863e+03 -2.08455167e+02
15 -3.13712135e+02 2.38396308e+03 5.76506919e+02 | -3.13712135e+02 2.38396308e+03 5.76506919e+02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -1.87687857e-01 -5.08241693e-01 8.40513920e-01
8.31616977e-01 3.73128966e-01 4.11324664e-01
-5.22672433e-01 7.76186290e-01 3.52630644e-01
Translation vector = -1.89422859e+00 -2.48899758e+00 -2.93927736e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -115.080042565
V(Q*r_1,...,Q*r_N) = -115.080042565
V(r_1,...,r_N) = -115.080042565
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.10150710e+00 6.43450591e+00 3.65214619e+00 | 2.10150710e+00 6.43450591e+00 3.65214619e+00
1 -4.27730891e-01 6.38652944e+00 3.39809978e+00 | -4.27730891e-01 6.38652944e+00 3.39809978e+00
2 4.08869030e+00 1.94319965e+00 1.33288847e+01 | 4.08869030e+00 1.94319965e+00 1.33288847e+01
3 4.02657181e+00 -7.66387649e+00 8.85943050e+00 | 4.02657181e+00 -7.66387649e+00 8.85943050e+00
4 7.96862805e+00 8.54085564e+00 -7.11953686e+00 | 7.96862805e+00 8.54085564e+00 -7.11953686e+00
5 1.16603725e+01 1.10871857e+00 -9.21712752e+00 | 1.16603725e+01 1.10871857e+00 -9.21712752e+00
6 1.38947483e+01 -6.03702115e-01 9.72467618e-01 | 1.38947483e+01 -6.03702115e-01 9.72467618e-01
7 1.01635249e+01 -7.87401063e+00 3.41427521e-02 | 1.01635249e+01 -7.87401063e+00 3.41427521e-02
8 -1.13956595e+01 7.19681548e+00 8.51213914e-02 | -1.13956595e+01 7.19681548e+00 8.51213914e-02
9 -1.41288391e+01 -1.06662163e+00 -3.05213208e+00 | -1.41288391e+01 -1.06662163e+00 -3.05213208e+00
10 -9.58973568e+00 1.68657066e+00 1.15542744e+01 | -9.58973568e+00 1.68657066e+00 1.15542744e+01
11 -8.44820193e+00 -9.31911082e+00 2.35428510e+00 | -8.44820193e+00 -9.31911082e+00 2.35428510e+00
12 -3.44905996e+00 9.35249984e+00 -1.06035191e+01 | -3.44905996e+00 9.35249984e+00 -1.06035191e+01
13 -5.77613805e+00 -6.71054964e+00 -1.27877580e+01 | -5.77613805e+00 -6.71054964e+00 -1.27877580e+01
14 1.44485704e-01 -3.22698480e+00 1.79441520e+00 | 1.44485704e-01 -3.22698480e+00 1.79441520e+00
15 -8.33163546e-01 -6.18483904e+00 -3.25319408e+00 | -8.33163546e-01 -6.18483904e+00 -3.25319408e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -2.65009244e-01 -6.93541010e-01 6.69903701e-01
3.50853467e-02 -7.01219184e-01 -7.12081930e-01
9.63607347e-01 -1.65204490e-01 2.10162693e-01
Translation vector = 2.29372805e+00 3.54219232e-01 -2.11729657e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 16180.5301899
V(Q*r_1,...,Q*r_N) = 16180.5301899
V(r_1,...,r_N) = 16180.5301899
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 3.16449789e+02 1.96232069e+03 -1.36608995e+03 | 3.16449789e+02 1.96232069e+03 -1.36608995e+03
1 -4.21307342e+03 -1.09921270e+03 -1.13380479e+03 | -4.21307342e+03 -1.09921270e+03 -1.13380479e+03
2 2.01407169e+02 1.74461504e+03 1.01259469e+02 | 2.01407169e+02 1.74461504e+03 1.01259469e+02
3 8.64274130e+03 2.85741109e+03 1.06117976e+04 | 8.64274130e+03 2.85741109e+03 1.06117976e+04
4 -3.61693546e+02 2.10985800e+03 -2.30130957e+03 | -3.61693546e+02 2.10985800e+03 -2.30130957e+03
5 -6.37600945e+03 -2.87093299e+03 -1.75486106e+03 | -6.37600945e+03 -2.87093299e+03 -1.75486106e+03
6 -9.06247017e+03 2.71908423e+03 -9.94401967e+03 | -9.06247017e+03 2.71908423e+03 -9.94401967e+03
7 -2.47511414e+03 -3.93310895e+03 2.20641957e+03 | -2.47511414e+03 -3.93310895e+03 2.20641957e+03
8 2.70351207e+03 5.18136610e+02 -1.69474608e+03 | 2.70351207e+03 5.18136610e+02 -1.69474608e+03
9 7.70905904e+03 -9.82780926e+02 -3.40284014e+02 | 7.70905904e+03 -9.82780926e+02 -3.40284014e+02
10 2.73820120e+03 1.06126279e+03 3.72818401e+03 | 2.73820120e+03 1.06126279e+03 3.72818401e+03
11 1.28202252e+03 7.52928941e+02 1.51723184e+03 | 1.28202252e+03 7.52928941e+02 1.51723184e+03
12 2.74854213e+03 -5.34579888e+02 -4.74765074e+03 | 2.74854213e+03 -5.34579888e+02 -4.74765074e+03
13 1.04390543e+03 -2.16369817e+04 -1.09552081e+04 | 1.04390543e+03 -2.16369817e+04 -1.09552081e+04
14 -3.93649408e+03 1.96057544e+04 1.43802624e+04 | -3.93649408e+03 1.96057544e+04 1.43802624e+04
15 -9.60985857e+02 -2.27377470e+03 1.69281915e+03 | -9.60985857e+02 -2.27377470e+03 1.69281915e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -9.60541877e-01 1.87975018e-01 -2.04999255e-01
-1.52007080e-01 -9.72024391e-01 -1.79059853e-01
-2.32923055e-01 -1.40833149e-01 9.62243667e-01
Translation vector = -9.06581536e-01 -2.80228568e+00 1.09311906e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 71.7913522517
V(Q*r_1,...,Q*r_N) = 71.7913522517
V(r_1,...,r_N) = 71.7913522517
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -4.25776023e-01 -1.71350905e+00 9.13086601e-01 | -4.25776023e-01 -1.71350905e+00 9.13086601e-01
1 -1.51132687e+02 8.91129626e+01 1.10443480e+02 | -1.51132687e+02 8.91129626e+01 1.10443480e+02
2 -8.61068927e+00 9.77142578e+00 -6.42213216e+00 | -8.61068927e+00 9.77142578e+00 -6.42213216e+00
3 -1.02642302e+01 7.28453213e+00 -3.57618507e+01 | -1.02642302e+01 7.28453213e+00 -3.57618507e+01
4 1.78994800e+02 -3.34161744e+01 -8.85793377e+01 | 1.78994800e+02 -3.34161744e+01 -8.85793377e+01
5 -6.35889539e+00 -4.23421714e+01 1.70573771e+01 | -6.35889539e+00 -4.23421714e+01 1.70573771e+01
6 -2.49928094e+00 6.04666672e+00 -5.81951285e+01 | -2.49928094e+00 6.04666672e+00 -5.81951285e+01
7 -2.20090983e+01 -2.37020369e+01 1.04208308e+01 | -2.20090983e+01 -2.37020369e+01 1.04208308e+01
8 9.04993727e+00 1.45998081e+01 -1.02887855e+01 | 9.04993727e+00 1.45998081e+01 -1.02887855e+01
9 -3.53702528e+01 -1.89902702e+00 3.08494260e+01 | -3.53702528e+01 -1.89902702e+00 3.08494260e+01
10 2.61252650e+01 4.93202124e+01 -1.18064398e+01 | 2.61252650e+01 4.93202124e+01 -1.18064398e+01
11 -1.17794744e+02 2.24694528e+01 9.99988703e+01 | -1.17794744e+02 2.24694528e+01 9.99988703e+01
12 4.79273360e+01 1.00993474e+01 -2.04109730e+01 | 4.79273360e+01 1.00993474e+01 -2.04109730e+01
13 -1.29251728e+01 -3.07726215e+01 1.42752185e+01 | -1.29251728e+01 -3.07726215e+01 1.42752185e+01
14 1.68373471e+02 2.15044963e+01 -1.14593413e+02 | 1.68373471e+02 2.15044963e+01 -1.14593413e+02
15 -6.30799821e+01 -9.63633640e+01 6.20997709e+01 | -6.30799821e+01 -9.63633640e+01 6.20997709e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.62862617e-01 5.92862946e-01 4.57303704e-01
7.35875719e-01 -4.03109704e-01 -5.44049165e-01
-1.38203030e-01 6.97148545e-01 -7.03479800e-01
Translation vector = 2.19690931e+00 -1.71971177e+00 1.44422481e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 136.724674441
V(Q*r_1,...,Q*r_N) = 136.724674441
V(r_1,...,r_N) = 136.724674441
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.10804527e+01 4.33211884e+00 2.61532870e+00 | -1.10804527e+01 4.33211884e+00 2.61532870e+00
1 3.20414950e+02 3.62788469e+02 4.19227247e+02 | 3.20414950e+02 3.62788469e+02 4.19227247e+02
2 -3.79608626e+00 -8.59703666e-01 6.53362715e-01 | -3.79608626e+00 -8.59703666e-01 6.53362715e-01
3 9.48159599e+00 1.61424463e-01 8.21672285e+00 | 9.48159599e+00 1.61424463e-01 8.21672285e+00
4 2.48033959e+00 -8.44103890e-01 4.33817054e+00 | 2.48033959e+00 -8.44103890e-01 4.33817054e+00
5 1.10322320e+02 -3.33010548e+02 1.67435777e+01 | 1.10322320e+02 -3.33010548e+02 1.67435777e+01
6 -1.39527914e+02 3.19257596e+02 8.57022812e+00 | -1.39527914e+02 3.19257596e+02 8.57022812e+00
7 1.67752214e+01 1.15622911e+01 -6.36347088e+00 | 1.67752214e+01 1.15622911e+01 -6.36347088e+00
8 -3.28396274e+02 -2.83240286e+02 -4.37502331e+02 | -3.28396274e+02 -2.83240286e+02 -4.37502331e+02
9 5.61746411e+00 -1.91186316e+01 -1.24342270e+02 | 5.61746411e+00 -1.91186316e+01 -1.24342270e+02
10 -1.12110503e+02 3.46955175e+01 -1.26309961e+00 | -1.12110503e+02 3.46955175e+01 -1.26309961e+00
11 1.09707445e+02 -3.62623240e+01 -1.41500288e+01 | 1.09707445e+02 -3.62623240e+01 -1.41500288e+01
12 -2.58007570e+01 -9.17165033e+01 9.45757083e+01 | -2.58007570e+01 -9.17165033e+01 9.45757083e+01
13 2.72787874e+01 -7.62258919e+01 1.81065009e+01 | 2.72787874e+01 -7.62258919e+01 1.81065009e+01
14 7.47523495e+00 1.07252917e+02 1.26886127e+01 | 7.47523495e+00 1.07252917e+02 1.26886127e+01
15 1.11586276e+01 1.22765797e+00 -2.11425955e+00 | 1.11586276e+01 1.22765797e+00 -2.11425955e+00
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pm (Configuration in file "config-Pm.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -6.07054598e-01 -6.98227741e-01 -3.79424217e-01
-6.45018825e-01 7.11828848e-01 -2.77939573e-01
4.64150224e-01 7.60112669e-02 -8.82489013e-01
Translation vector = -8.69006139e-01 -1.59217007e+00 2.56503941e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 27680.2322621
V(Q*r_1,...,Q*r_N) = 27680.2322621
V(r_1,...,r_N) = 27680.2322621
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 6.08440875e+03 2.67136792e+03 1.42716937e+03 | 6.08440875e+03 2.67136792e+03 1.42716937e+03
1 -3.01885350e+03 1.99764226e+04 7.91280232e+03 | -3.01885350e+03 1.99764226e+04 7.91280232e+03
2 1.82269436e+03 -4.44081069e+03 6.53666752e+03 | 1.82269436e+03 -4.44081069e+03 6.53666752e+03
3 1.16140505e+02 -3.43730588e+03 8.43812402e+02 | 1.16140505e+02 -3.43730588e+03 8.43812402e+02
4 3.05996685e+03 1.55404901e+03 1.86627768e+02 | 3.05996685e+03 1.55404901e+03 1.86627768e+02
5 -5.77099628e+03 1.08059988e+04 -1.19335877e+04 | -5.77099628e+03 1.08059988e+04 -1.19335877e+04
6 1.17974767e+04 -5.52729790e+03 1.66312431e+04 | 1.17974767e+04 -5.52729790e+03 1.66312431e+04
7 -1.10377005e+04 -9.32488143e+02 -6.86145897e+02 | -1.10377005e+04 -9.32488143e+02 -6.86145897e+02
8 5.63963085e+03 -1.27578958e+03 -6.15564132e+03 | 5.63963085e+03 -1.27578958e+03 -6.15564132e+03
9 -1.66060817e+03 -2.31990531e+04 -1.43812863e+04 | -1.66060817e+03 -2.31990531e+04 -1.43812863e+04
10 -1.44397218e+03 -2.07509251e+04 -4.90488080e+03 | -1.44397218e+03 -2.07509251e+04 -4.90488080e+03
11 -9.67027963e+02 -1.46129597e+03 -4.80152332e+02 | -9.67027963e+02 -1.46129597e+03 -4.80152332e+02
12 9.87400116e+03 2.56622717e+04 5.72029246e+03 | 9.87400116e+03 2.56622717e+04 5.72029246e+03
13 -7.23864662e+03 2.05808381e+03 -3.41331408e+03 | -7.23864662e+03 2.05808381e+03 -3.41331408e+03
14 3.86356974e+03 -8.24102681e+02 3.54225659e+03 | 3.86356974e+03 -8.24102681e+02 3.54225659e+03
15 -1.11200836e+04 -8.79124818e+02 -8.45863179e+02 | -1.11200836e+04 -8.79124818e+02 -8.45863179e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 9.14184011e-01 2.21235289e-01 3.39591726e-01
2.46798018e-01 -9.68489938e-01 -3.34361815e-02
3.21493906e-01 1.14377387e-01 -9.39978447e-01
Translation vector = -1.23449589e+00 -2.60662023e+00 -1.24545384e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 65.917206847
V(Q*r_1,...,Q*r_N) = 65.917206847
V(r_1,...,r_N) = 65.917206847
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.94381234e+00 -1.47483078e+00 -7.79042306e-01 | 2.94381234e+00 -1.47483078e+00 -7.79042306e-01
1 -8.78430333e+00 3.49001863e+01 3.76952781e+00 | -8.78430333e+00 3.49001863e+01 3.76952781e+00
2 -5.14437181e+01 2.42217043e+01 3.79558865e+01 | -5.14437181e+01 2.42217043e+01 3.79558865e+01
3 9.12813788e+01 -5.49717136e+01 1.69676429e+01 | 9.12813788e+01 -5.49717136e+01 1.69676429e+01
4 -2.58128010e+01 7.50632127e-01 5.90635901e+00 | -2.58128010e+01 7.50632127e-01 5.90635901e+00
5 -4.19781968e+01 -3.21795017e+02 -3.66049150e+02 | -4.19781968e+01 -3.21795017e+02 -3.66049150e+02
6 8.08314997e+01 2.87283641e+02 3.77187244e+02 | 8.08314997e+01 2.87283641e+02 3.77187244e+02
7 -1.81573582e+01 3.47345325e+00 4.03539590e+01 | -1.81573582e+01 3.47345325e+00 4.03539590e+01
8 -9.04504729e+01 4.76702765e+01 1.96806970e+01 | -9.04504729e+01 4.76702765e+01 1.96806970e+01
9 6.84003756e+01 1.35190741e+02 -2.03191716e+02 | 6.84003756e+01 1.35190741e+02 -2.03191716e+02
10 -2.10887942e+01 4.77437561e+01 -3.56717726e+01 | -2.10887942e+01 4.77437561e+01 -3.56717726e+01
11 1.40641012e-01 1.73174728e+00 5.15803282e-01 | 1.40641012e-01 1.73174728e+00 5.15803282e-01
12 -8.53421862e+01 -1.31602083e+02 4.08461875e+01 | -8.53421862e+01 -1.31602083e+02 4.08461875e+01
13 -2.19871933e+00 -9.46296471e+00 -3.77521703e+00 | -2.19871933e+00 -9.46296471e+00 -3.77521703e+00
14 7.28810292e+01 -5.76510683e+01 1.08619284e+02 | 7.28810292e+01 -5.76510683e+01 1.08619284e+02
15 2.87778136e+01 -6.00846050e+00 -4.23356931e+01 | 2.87778136e+01 -6.00846050e+00 -4.23356931e+01
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Pr (Configuration in file "config-Pr.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 8.10004582e-01 3.47665641e-02 5.85392060e-01
-9.62101783e-02 9.92593385e-01 7.41752863e-02
-5.78477466e-01 -1.16402996e-01 8.07350087e-01
Translation vector = 1.12555288e+00 7.91848698e-01 -2.82413009e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 19285.9635197
V(Q*r_1,...,Q*r_N) = 19285.9635197
V(r_1,...,r_N) = 19285.9635197
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -6.52317628e+03 -3.14690300e+03 -6.63347346e+02 | -6.52317628e+03 -3.14690300e+03 -6.63347346e+02
1 5.57997343e+03 3.33999695e+03 -1.76980827e+03 | 5.57997343e+03 3.33999695e+03 -1.76980827e+03
2 -5.28576933e+03 -6.04980930e+03 -1.30763922e+03 | -5.28576933e+03 -6.04980930e+03 -1.30763922e+03
3 6.48298132e+03 3.32760586e+03 -4.19917574e+03 | 6.48298132e+03 3.32760586e+03 -4.19917574e+03
4 -8.35394703e+03 -3.65668151e+03 -2.28933379e+03 | -8.35394703e+03 -3.65668151e+03 -2.28933379e+03
5 6.68598168e+03 1.43367820e+04 -1.61647976e+04 | 6.68598168e+03 1.43367820e+04 -1.61647976e+04
6 -5.31291430e+03 -3.04830362e+03 -1.59554914e+03 | -5.31291430e+03 -3.04830362e+03 -1.59554914e+03
7 5.09772778e+03 4.33320466e+03 -3.06213275e+02 | 5.09772778e+03 4.33320466e+03 -3.06213275e+02
8 -2.97537833e+03 -3.57877887e+03 3.77895514e+03 | -2.97537833e+03 -3.57877887e+03 3.77895514e+03
9 3.26260013e+03 1.56558898e+01 6.77464142e+03 | 3.26260013e+03 1.56558898e+01 6.77464142e+03
10 -5.85477648e+03 -9.12036165e+03 -1.73894587e+02 | -5.85477648e+03 -9.12036165e+03 -1.73894587e+02
11 1.22805281e+04 3.27120447e+03 2.75285284e+03 | 1.22805281e+04 3.27120447e+03 2.75285284e+03
12 -6.33163337e+03 -1.01781593e+04 1.76226962e+04 | -6.33163337e+03 -1.01781593e+04 1.76226962e+04
13 4.25310192e+03 3.75637512e+03 9.59432503e+02 | 4.25310192e+03 3.75637512e+03 9.59432503e+02
14 -3.28554927e+03 6.05773898e+03 -3.40174184e+03 | -3.28554927e+03 6.05773898e+03 -3.40174184e+03
15 2.80249990e+02 3.40433269e+02 -1.70772199e+01 | 2.80249990e+02 3.40433269e+02 -1.70772199e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 1.95664711e-01 1.58706901e-01 -9.67743479e-01
-7.88384375e-01 6.12349370e-01 -5.89773341e-02
5.83237000e-01 7.74493621e-01 2.44937204e-01
Translation vector = -8.48118585e-01 3.71996106e-01 3.00198570e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -3.96824563297
V(Q*r_1,...,Q*r_N) = -3.96824563297
V(r_1,...,r_N) = -3.96824563297
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.24122340e+00 -2.17421837e+00 5.19112744e+00 | -2.24122340e+00 -2.17421837e+00 5.19112744e+00
1 -7.43275350e+01 1.78008051e+01 -5.58445755e+01 | -7.43275350e+01 1.78008051e+01 -5.58445755e+01
2 -6.36863822e+00 5.81464647e+00 4.93761499e+00 | -6.36863822e+00 5.81464647e+00 4.93761499e+00
3 2.51378732e+02 -2.48181623e+02 -1.19998244e+02 | 2.51378732e+02 -2.48181623e+02 -1.19998244e+02
4 3.67476736e+01 8.14963163e+00 -8.16819258e+01 | 3.67476736e+01 8.14963163e+00 -8.16819258e+01
5 1.40104756e+01 -2.40550535e+01 1.11296141e+02 | 1.40104756e+01 -2.40550535e+01 1.11296141e+02
6 7.94800198e+01 5.19459022e+00 3.62029870e+01 | 7.94800198e+01 5.19459022e+00 3.62029870e+01
7 4.72301112e+01 5.91397804e+00 2.96944448e+01 | 4.72301112e+01 5.91397804e+00 2.96944448e+01
8 6.17756412e+01 3.96001855e+01 -1.71961071e+02 | 6.17756412e+01 3.96001855e+01 -1.71961071e+02
9 -6.89220307e+01 -6.18197476e+00 1.91963343e+02 | -6.89220307e+01 -6.18197476e+00 1.91963343e+02
10 3.95281258e+01 -9.34840191e+00 -6.91903362e+01 | 3.95281258e+01 -9.34840191e+00 -6.91903362e+01
11 -6.43451600e+01 -9.45381467e+01 4.15212687e+01 | -6.43451600e+01 -9.45381467e+01 4.15212687e+01
12 -5.44475009e+01 -3.61157946e+00 -3.24411788e+01 | -5.44475009e+01 -3.61157946e+00 -3.24411788e+01
13 5.22833912e+00 -6.71849253e+00 -1.37274240e+00 | 5.22833912e+00 -6.71849253e+00 -1.37274240e+00
14 -2.24805789e+02 2.93555477e+02 3.40658372e+01 | -2.24805789e+02 2.93555477e+02 3.40658372e+01
15 -3.99212415e+01 1.87801763e+01 7.76173099e+01 | -3.99212415e+01 1.87801763e+01 7.76173099e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 5.13410861e-01 7.28591713e-02 -8.55044343e-01
3.18167175e-01 -9.41535919e-01 1.10814085e-01
-7.96981139e-01 -3.28940198e-01 -5.06576164e-01
Translation vector = -7.22460871e-01 2.18265810e+00 -2.14094799e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2327.81193944
V(Q*r_1,...,Q*r_N) = 2327.81193944
V(r_1,...,r_N) = 2327.81193944
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.66687701e+00 3.80983680e+01 5.91803108e+01 | -2.66687701e+00 3.80983680e+01 5.91803108e+01
1 -7.23303876e+02 4.00975459e+02 4.93337512e+02 | -7.23303876e+02 4.00975459e+02 4.93337512e+02
2 3.24319722e+02 4.40266431e+02 8.49170188e+02 | 3.24319722e+02 4.40266431e+02 8.49170188e+02
3 -2.39733640e+02 1.59558806e+03 -2.25296865e+03 | -2.39733640e+02 1.59558806e+03 -2.25296865e+03
4 1.07869359e+02 -2.53363151e+02 2.81299790e+02 | 1.07869359e+02 -2.53363151e+02 2.81299790e+02
5 4.46403510e+02 -1.14262405e+03 5.73543915e+02 | 4.46403510e+02 -1.14262405e+03 5.73543915e+02
6 1.58404412e+03 -2.10541074e+03 1.40449651e+03 | 1.58404412e+03 -2.10541074e+03 1.40449651e+03
7 1.55075605e+01 -2.60697144e+02 -6.47959386e+02 | 1.55075605e+01 -2.60697144e+02 -6.47959386e+02
8 1.39809316e+02 3.55372186e+02 8.31508405e+02 | 1.39809316e+02 3.55372186e+02 8.31508405e+02
9 -3.45575212e+02 -1.05696418e+02 -8.12097653e+02 | -3.45575212e+02 -1.05696418e+02 -8.12097653e+02
10 -6.45879328e+02 5.27600887e+02 1.37064476e+02 | -6.45879328e+02 5.27600887e+02 1.37064476e+02
11 -1.96992975e+01 1.55294707e+02 -6.81346671e+01 | -1.96992975e+01 1.55294707e+02 -6.81346671e+01
12 -4.66413669e+01 -1.54208285e+02 1.49055387e+02 | -4.66413669e+01 -1.54208285e+02 1.49055387e+02
13 -2.13654701e+03 -2.07011591e+03 -2.10870412e+02 | -2.13654701e+03 -2.07011591e+03 -2.10870412e+02
14 1.53526174e+03 2.68227777e+03 -6.43679832e+02 | 1.53526174e+03 2.68227777e+03 -6.43679832e+02
15 6.83128213e+00 -1.03358171e+02 -1.42945896e+02 | 6.83128213e+00 -1.03358171e+02 -1.42945896e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.28134230e-01 7.17791773e-01 5.49068348e-01
-2.09730414e-01 -5.12061817e-01 8.32950088e-01
8.79041657e-01 -4.71770777e-01 -6.86884261e-02
Translation vector = -2.01175654e+00 -2.40575818e+00 1.86460781e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 59169.2924525
V(Q*r_1,...,Q*r_N) = 59169.2924525
V(r_1,...,r_N) = 59169.2924525
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -8.29384201e+03 -6.83090772e+03 1.16862339e+02 | -8.29384201e+03 -6.83090772e+03 1.16862339e+02
1 -1.36008958e+04 9.49772643e+03 -1.87590355e+04 | -1.36008958e+04 9.49772643e+03 -1.87590355e+04
2 -2.88562086e+04 -4.31225776e+03 2.48640694e+03 | -2.88562086e+04 -4.31225776e+03 2.48640694e+03
3 3.01077632e+04 -3.43806682e+03 1.74842296e+04 | 3.01077632e+04 -3.43806682e+03 1.74842296e+04
4 -3.61094670e+03 -1.61868142e+03 -1.88241820e+03 | -3.61094670e+03 -1.61868142e+03 -1.88241820e+03
5 1.09676774e+04 -2.03603203e+04 -1.85419887e+03 | 1.09676774e+04 -2.03603203e+04 -1.85419887e+03
6 5.16526589e+02 -3.39224217e+04 6.97470060e+02 | 5.16526589e+02 -3.39224217e+04 6.97470060e+02
7 1.16681051e+04 -1.56254704e+04 5.16645683e+03 | 1.16681051e+04 -1.56254704e+04 5.16645683e+03
8 1.33820054e+02 1.23095108e+04 -2.75527267e+03 | 1.33820054e+02 1.23095108e+04 -2.75527267e+03
9 9.29502015e+03 2.26947385e+04 3.84763217e+03 | 9.29502015e+03 2.26947385e+04 3.84763217e+03
10 -1.06469641e+04 2.16012965e+04 1.72720109e+04 | -1.06469641e+04 2.16012965e+04 1.72720109e+04
11 4.69295136e+03 1.92901975e+04 2.06100532e+04 | 4.69295136e+03 1.92901975e+04 2.06100532e+04
12 -1.38807110e+04 4.99522610e+03 -2.31009574e+04 | -1.38807110e+04 4.99522610e+03 -2.31009574e+04
13 7.47226759e+03 1.33739780e+03 -2.54001884e+03 | 7.47226759e+03 1.33739780e+03 -2.54001884e+03
14 -2.74715738e+04 -7.03746453e+03 -2.17257317e+04 | -2.74715738e+04 -7.03746453e+03 -2.17257317e+04
15 3.15070105e+04 1.41949696e+03 4.93651117e+03 | 3.15070105e+04 1.41949696e+03 4.93651117e+03
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Rb (Configuration in file "config-Rb.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 2.04985492e-01 -4.89364079e-01 8.47646003e-01
-9.33887584e-01 1.61442971e-01 3.19045681e-01
-2.92975985e-01 -8.57005814e-01 -4.23917571e-01
Translation vector = -1.28397050e+00 2.05782620e+00 -1.99659096e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 10473.6466019
V(Q*r_1,...,Q*r_N) = 10473.6466019
V(r_1,...,r_N) = 10473.6466019
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -8.66941699e+02 6.00963968e+02 1.99899822e+03 | -8.66941699e+02 6.00963968e+02 1.99899822e+03
1 -7.68796914e+03 -3.84708770e+03 -4.84092089e+03 | -7.68796914e+03 -3.84708770e+03 -4.84092089e+03
2 -4.57223231e+02 -1.68856201e+03 1.24763993e+03 | -4.57223231e+02 -1.68856201e+03 1.24763993e+03
3 -7.73776518e+02 -2.37412436e+03 -1.98200229e+01 | -7.73776518e+02 -2.37412436e+03 -1.98200229e+01
4 -1.71060151e+03 1.05791991e+03 1.37389300e+03 | -1.71060151e+03 1.05791991e+03 1.37389300e+03
5 -4.00482970e+03 -2.65214203e+03 -3.95352474e+03 | -4.00482970e+03 -2.65214203e+03 -3.95352474e+03
6 -5.41011396e+02 -1.11123310e+03 -1.30248041e+02 | -5.41011396e+02 -1.11123310e+03 -1.30248041e+02
7 -2.76142532e+03 -1.82828568e+03 -4.64710289e+02 | -2.76142532e+03 -1.82828568e+03 -4.64710289e+02
8 6.13814168e+03 6.61606875e+03 4.45883913e+03 | 6.13814168e+03 6.61606875e+03 4.45883913e+03
9 1.40809123e+03 8.70024709e+02 -4.13362648e+02 | 1.40809123e+03 8.70024709e+02 -4.13362648e+02
10 4.09313845e+03 -1.71595453e+03 1.54061468e+03 | 4.09313845e+03 -1.71595453e+03 1.54061468e+03
11 3.79271462e+03 -1.77058471e+03 -6.36877855e+01 | 3.79271462e+03 -1.77058471e+03 -6.36877855e+01
12 2.61561592e+03 5.01516331e+03 2.09111836e+03 | 2.61561592e+03 5.01516331e+03 2.09111836e+03
13 3.85065377e+02 4.38326122e+02 -1.11399151e+03 | 3.85065377e+02 4.38326122e+02 -1.11399151e+03
14 -1.89428745e+03 3.52960119e+03 4.41758548e+03 | -1.89428745e+03 3.52960119e+03 4.41758548e+03
15 2.26529869e+03 -1.14009381e+03 -6.12842286e+03 | 2.26529869e+03 -1.14009381e+03 -6.12842286e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 3.95898806e-01 -1.47652024e-01 9.06345969e-01
5.74627594e-01 8.09703551e-01 -1.19093607e-01
-7.16287138e-01 5.67960420e-01 4.05405596e-01
Translation vector = -2.30927460e+00 1.26710922e+00 -1.71210089e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 1272.78110218
V(Q*r_1,...,Q*r_N) = 1272.78110218
V(r_1,...,r_N) = 1272.78110218
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -3.47903755e+02 -4.83030134e+02 -4.06754184e+01 | -3.47903755e+02 -4.83030134e+02 -4.06754184e+01
1 6.42667226e+02 4.29539921e+02 2.43886531e+03 | 6.42667226e+02 4.29539921e+02 2.43886531e+03
2 -3.61312911e+02 -1.41079187e+02 -2.60097474e+03 | -3.61312911e+02 -1.41079187e+02 -2.60097474e+03
3 -1.09504620e+01 5.86295834e+01 -1.61644247e+02 | -1.09504620e+01 5.86295834e+01 -1.61644247e+02
4 -4.21286194e+02 -3.91883234e+02 1.84325346e+02 | -4.21286194e+02 -3.91883234e+02 1.84325346e+02
5 3.64968804e+02 6.14524049e+02 9.05778153e+02 | 3.64968804e+02 6.14524049e+02 9.05778153e+02
6 -2.84120533e+02 -3.34554502e+01 -8.85590937e+02 | -2.84120533e+02 -3.34554502e+01 -8.85590937e+02
7 1.82315534e+01 1.57053531e+01 -3.31265425e+00 | 1.82315534e+01 1.57053531e+01 -3.31265425e+00
8 -4.20472953e+02 -6.15783841e+02 1.12122091e+02 | -4.20472953e+02 -6.15783841e+02 1.12122091e+02
9 6.63707269e+02 5.05868958e+02 1.06655424e+03 | 6.63707269e+02 5.05868958e+02 1.06655424e+03
10 1.07077202e+00 -1.59648456e+02 -1.16120237e+03 | 1.07077202e+00 -1.59648456e+02 -1.16120237e+03
11 8.76341991e+01 -1.47555324e+01 -1.53936384e+00 | 8.76341991e+01 -1.47555324e+01 -1.53936384e+00
12 -1.26151746e+03 -1.74006706e+03 1.53197041e+02 | -1.26151746e+03 -1.74006706e+03 1.53197041e+02
13 1.24035105e+03 1.76754108e+03 2.36412226e+01 | 1.24035105e+03 1.76754108e+03 2.36412226e+01
14 7.75886535e+01 1.52425558e+02 -4.19960280e+01 | 7.75886535e+01 1.52425558e+02 -4.19960280e+01
15 1.13447338e+01 3.54683894e+01 1.24523476e+01 | 1.13447338e+01 3.54683894e+01 1.24523476e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.30896950e-01 4.81781210e-01 -7.63029936e-01
9.02396718e-01 -2.32696909e-01 3.62673838e-01
-2.82526661e-03 -8.44830761e-01 -5.35026171e-01
Translation vector = -2.41912775e+00 -1.11014921e+00 -1.66883014e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 1736.75091648
V(Q*r_1,...,Q*r_N) = 1736.75091648
V(r_1,...,r_N) = 1736.75091648
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.63602635e+02 -3.43455649e+03 4.07362228e+03 | -2.63602635e+02 -3.43455649e+03 4.07362228e+03
1 6.16493565e+01 3.18190041e+03 -4.31872231e+03 | 6.16493565e+01 3.18190041e+03 -4.31872231e+03
2 4.17687806e+02 2.55692672e+01 5.73817922e+02 | 4.17687806e+02 2.55692672e+01 5.73817922e+02
3 3.12329224e+01 2.77863894e+02 -1.62164541e+02 | 3.12329224e+01 2.77863894e+02 -1.62164541e+02
4 1.67241081e+02 -1.58330943e+02 -4.38241928e+01 | 1.67241081e+02 -1.58330943e+02 -4.38241928e+01
5 2.47500276e+03 9.13622180e+02 -7.64434739e+02 | 2.47500276e+03 9.13622180e+02 -7.64434739e+02
6 3.38323504e+01 -1.42470590e+02 9.39419260e+01 | 3.38323504e+01 -1.42470590e+02 9.39419260e+01
7 1.87179409e+01 1.07628313e+02 -1.57123375e+02 | 1.87179409e+01 1.07628313e+02 -1.57123375e+02
8 -2.51394320e+02 -1.07213829e+02 8.23366786e+01 | -2.51394320e+02 -1.07213829e+02 8.23366786e+01
9 -3.64489991e+02 -3.04536117e+02 -6.55570964e+02 | -3.64489991e+02 -3.04536117e+02 -6.55570964e+02
10 5.25550722e+01 4.13103837e+02 7.12284538e+02 | 5.25550722e+01 4.13103837e+02 7.12284538e+02
11 1.16346633e+01 1.10876662e+02 -7.99680552e+01 | 1.16346633e+01 1.10876662e+02 -7.99680552e+01
12 -2.39852671e+03 -1.13257634e+03 9.11634880e+02 | -2.39852671e+03 -1.13257634e+03 9.11634880e+02
13 -1.63406645e+02 6.89838814e+01 -3.56243957e+02 | -1.63406645e+02 6.89838814e+01 -3.56243957e+02
14 4.30676711e+01 -1.69347394e+02 5.68219527e+02 | 4.30676711e+01 -1.69347394e+02 5.68219527e+02
15 1.28798683e+02 3.49483249e+02 -4.77805613e+02 | 1.28798683e+02 3.49483249e+02 -4.77805613e+02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -2.52790624e-01 -7.51919689e-01 -6.08862613e-01
-2.94817604e-01 -5.39510575e-01 7.88676689e-01
-9.21509349e-01 3.78873489e-01 -8.52959465e-02
Translation vector = 7.51508369e-01 2.92942667e+00 -8.50469853e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -64.1081014636
V(Q*r_1,...,Q*r_N) = -64.1081014636
V(r_1,...,r_N) = -64.1081014636
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -5.35621083e+00 -6.16603520e-02 -1.21788593e+00 | -5.35621083e+00 -6.16603520e-02 -1.21788593e+00
1 -6.61666134e+00 2.29826155e+00 -1.31865142e+01 | -6.61666134e+00 2.29826155e+00 -1.31865142e+01
2 -4.12223690e+00 1.50371478e+00 1.57062438e+00 | -4.12223690e+00 1.50371478e+00 1.57062438e+00
3 -1.58204562e+00 2.11628392e+00 6.51430257e+00 | -1.58204562e+00 2.11628392e+00 6.51430257e+00
4 -3.66913740e-01 -4.22423663e+00 4.75607359e+00 | -3.66913740e-01 -4.22423663e+00 4.75607359e+00
5 3.42278271e+00 3.70346427e+00 -5.66914913e+00 | 3.42278271e+00 3.70346427e+00 -5.66914913e+00
6 -1.57113695e+00 6.23306905e+00 9.28928809e-01 | -1.57113695e+00 6.23306905e+00 9.28928809e-01
7 -8.12632182e-01 -1.99067148e+01 -8.77597396e+00 | -8.12632182e-01 -1.99067148e+01 -8.77597396e+00
8 1.78050141e+01 -9.08189074e-01 7.49773185e+00 | 1.78050141e+01 -9.08189074e-01 7.49773185e+00
9 -2.13717112e+01 -4.91171995e+00 -5.21570751e+00 | -2.13717112e+01 -4.91171995e+00 -5.21570751e+00
10 -6.27111884e-01 -5.60729318e+00 1.17840285e+00 | -6.27111884e-01 -5.60729318e+00 1.17840285e+00
11 2.46571007e+00 -3.65937091e+00 5.56044304e+00 | 2.46571007e+00 -3.65937091e+00 5.56044304e+00
12 3.81017108e+01 1.01359077e+00 1.23895877e+01 | 3.81017108e+01 1.01359077e+00 1.23895877e+01
13 -3.42690223e+01 -2.14912073e+00 -1.77387505e+01 | -3.42690223e+01 -2.14912073e+00 -1.77387505e+01
14 3.66959714e+01 2.29672176e+01 1.93474816e+01 | 3.66959714e+01 2.29672176e+01 1.93474816e+01
15 -2.17955062e+01 1.59270372e+00 -7.93959519e+00 | -2.17955062e+01 1.59270372e+00 -7.93959519e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 9.12927749e-01 1.57291879e-01 3.76592869e-01
-3.93504346e-01 5.83986321e-01 7.10010075e-01
-1.08246265e-01 -7.96378831e-01 5.95032356e-01
Translation vector = 1.50371077e+00 5.38976074e-01 2.70517340e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 81.1153481742
V(Q*r_1,...,Q*r_N) = 81.1153481742
V(r_1,...,r_N) = 81.1153481742
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.93494519e+02 -1.66299240e+02 7.74929964e+01 | -2.93494519e+02 -1.66299240e+02 7.74929964e+01
1 2.64371399e+02 2.24013821e+02 -1.06441829e+02 | 2.64371399e+02 2.24013821e+02 -1.06441829e+02
2 2.27556233e+01 -7.34582120e+01 -1.75855343e+00 | 2.27556233e+01 -7.34582120e+01 -1.75855343e+00
3 -3.04510946e+00 -1.84257492e+01 2.77146930e+01 | -3.04510946e+00 -1.84257492e+01 2.77146930e+01
4 -5.32663716e+00 -1.42674108e+00 -3.52829503e-01 | -5.32663716e+00 -1.42674108e+00 -3.52829503e-01
5 -6.65265093e+00 1.38396193e+02 -6.12818510e+00 | -6.65265093e+00 1.38396193e+02 -6.12818510e+00
6 1.60693970e+00 -1.37658954e+02 3.53125148e+00 | 1.60693970e+00 -1.37658954e+02 3.53125148e+00
7 1.11470076e+01 3.00815061e+01 -2.15937410e+01 | 1.11470076e+01 3.00815061e+01 -2.15937410e+01
8 -1.46704959e+02 -5.74616079e+01 6.90723750e+01 | -1.46704959e+02 -5.74616079e+01 6.90723750e+01
9 9.40696149e+00 1.94372231e+02 3.94006236e+02 | 9.40696149e+00 1.94372231e+02 3.94006236e+02
10 1.21045013e+01 -4.86566149e+01 8.94274371e+00 | 1.21045013e+01 -4.86566149e+01 8.94274371e+00
11 6.21805309e+00 -3.62780275e-01 2.22727751e+00 | 6.21805309e+00 -3.62780275e-01 2.22727751e+00
12 -1.35090584e+02 -3.33814814e+01 -1.43241852e+01 | -1.35090584e+02 -3.33814814e+01 -1.43241852e+01
13 9.08660048e+01 7.32267200e+01 -2.76490252e+01 | 9.08660048e+01 7.32267200e+01 -2.76490252e+01
14 1.77364727e+02 -1.20265396e+02 -4.05190822e+02 | 1.77364727e+02 -1.20265396e+02 -4.05190822e+02
15 -5.52675708e+00 -2.69369541e+00 4.51596917e-01 | -5.52675708e+00 -2.69369541e+00 4.51596917e-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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 5.87960020e-02 -5.04130576e-01 8.61623695e-01
4.16665582e-01 -7.71945758e-01 -4.80093262e-01
9.07156449e-01 3.87236503e-01 1.64666535e-01
Translation vector = 2.15851908e+00 2.20066505e+00 -6.06195596e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 5.35470783732
V(Q*r_1,...,Q*r_N) = 5.35470783732
V(r_1,...,r_N) = 5.35470783732
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -7.85426306e-02 3.98506045e-01 -1.92521170e+00 | -7.85426306e-02 3.98506045e-01 -1.92521170e+00
1 2.67426356e+00 -1.72991543e+01 -3.34282818e-02 | 2.67426356e+00 -1.72991543e+01 -3.34282818e-02
2 -2.84808156e+00 1.68390644e+01 1.67092332e+00 | -2.84808156e+00 1.68390644e+01 1.67092332e+00
3 -2.05131396e-01 3.24477538e+00 3.25135431e-01 | -2.05131396e-01 3.24477538e+00 3.25135431e-01
4 -2.05233956e-01 1.76694309e-01 -3.75494395e-01 | -2.05233956e-01 1.76694309e-01 -3.75494395e-01
5 -6.66465949e-01 -2.77939947e+00 -3.14888732e-01 | -6.66465949e-01 -2.77939947e+00 -3.14888732e-01
6 -1.33449142e+00 2.31647748e+00 3.26396344e-01 | -1.33449142e+00 2.31647748e+00 3.26396344e-01
7 -4.08015083e+00 2.00965086e-01 3.52181800e+00 | -4.08015083e+00 2.00965086e-01 3.52181800e+00
8 -3.03309739e-01 1.01425679e+00 -1.67778244e+00 | -3.03309739e-01 1.01425679e+00 -1.67778244e+00
9 7.37064849e-01 -7.57816495e-01 1.69614449e+00 | 7.37064849e-01 -7.57816495e-01 1.69614449e+00
10 3.12680046e-01 1.13170495e-01 1.02645309e-01 | 3.12680046e-01 1.13170495e-01 1.02645309e-01
11 7.02523172e-01 6.37716534e-01 -2.65009747e-02 | 7.02523172e-01 6.37716534e-01 -2.65009747e-02
12 2.95850976e-01 -4.33059875e-01 -6.46873831e-01 | 2.95850976e-01 -4.33059875e-01 -6.46873831e-01
13 3.47193932e-01 -2.32188513e+00 -7.77643411e-01 | 3.47193932e-01 -2.32188513e+00 -7.77643411e-01
14 3.21120354e+00 7.25402931e-01 -5.25618096e+00 | 3.21120354e+00 7.25402931e-01 -5.25618096e+00
15 1.44062741e+00 -2.07571415e+00 3.39094183e+00 | 1.44062741e+00 -2.07571415e+00 3.39094183e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -9.58787422e-01 2.48129675e-01 -1.38413672e-01
-2.77125610e-02 4.03166239e-01 9.14707056e-01
2.82769684e-01 8.80845417e-01 -3.79674410e-01
Translation vector = 2.26840073e+00 -2.14913596e+00 -3.24310300e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 174.868217758
V(Q*r_1,...,Q*r_N) = 174.868217758
V(r_1,...,r_N) = 174.868217758
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 4.78554233e+01 -7.99846186e+01 -4.64722668e+01 | 4.78554233e+01 -7.99846186e+01 -4.64722668e+01
1 1.16455908e+01 1.82003029e+02 2.44378860e+01 | 1.16455908e+01 1.82003029e+02 2.44378860e+01
2 2.04345197e+01 -3.14700568e+02 -1.25001974e+02 | 2.04345197e+01 -3.14700568e+02 -1.25001974e+02
3 -1.52283395e+02 1.84917125e+02 1.14310011e+02 | -1.52283395e+02 1.84917125e+02 1.14310011e+02
4 1.02681640e+02 -7.93626632e+01 -2.95634570e+01 | 1.02681640e+02 -7.93626632e+01 -2.95634570e+01
5 4.12013159e+02 5.86788858e+02 6.20800767e+01 | 4.12013159e+02 5.86788858e+02 6.20800767e+01
6 -4.68002337e+02 -5.28258892e+02 4.36005408e+01 | -4.68002337e+02 -5.28258892e+02 4.36005408e+01
7 -3.39396545e+01 -2.00277750e+01 5.99496557e+01 | -3.39396545e+01 -2.00277750e+01 5.99496557e+01
8 1.66572009e+01 -2.04624969e+00 -2.42900322e+01 | 1.66572009e+01 -2.04624969e+00 -2.42900322e+01
9 -1.82925333e+01 3.22890858e+01 6.17073987e-01 | -1.82925333e+01 3.22890858e+01 6.17073987e-01
10 6.13574678e+01 -1.08687396e+02 -9.13358720e+01 | 6.13574678e+01 -1.08687396e+02 -9.13358720e+01
11 -6.06702894e+01 1.07887206e+02 7.07688226e+01 | -6.06702894e+01 1.07887206e+02 7.07688226e+01
12 7.25439376e+01 -8.19444167e+01 -6.50823724e+01 | 7.25439376e+01 -8.19444167e+01 -6.50823724e+01
13 -4.55859112e+01 1.00259635e+02 6.16313947e+01 | -4.55859112e+01 1.00259635e+02 6.16313947e+01
14 4.80253378e+01 -2.26442615e+00 -6.45571364e+01 | 4.80253378e+01 -2.26442615e+00 -6.45571364e+01
15 -1.44401557e+01 2.31320657e+01 8.90764890e+00 | -1.44401557e+01 2.31320657e+01 8.90764890e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -4.41525319e-01 8.69491251e-01 2.21450574e-01
3.04269209e-02 -2.32159193e-01 9.72201785e-01
8.96732733e-01 4.35989763e-01 7.60482203e-02
Translation vector = -2.71848942e+00 1.54730310e+00 2.92015071e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -89.562065922
V(Q*r_1,...,Q*r_N) = -89.562065922
V(r_1,...,r_N) = -89.562065922
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.59283885e+00 2.80498188e+00 5.80601216e+00 | 2.59283885e+00 2.80498188e+00 5.80601216e+00
1 1.45512513e+00 5.49276017e+00 2.17020719e+00 | 1.45512513e+00 5.49276017e+00 2.17020719e+00
2 5.69296566e+00 4.48832459e+00 -1.30776413e-01 | 5.69296566e+00 4.48832459e+00 -1.30776413e-01
3 7.32006900e+00 2.93831834e+00 -6.61810791e+00 | 7.32006900e+00 2.93831834e+00 -6.61810791e+00
4 -2.14162953e+00 6.27023683e+00 3.85335540e+00 | -2.14162953e+00 6.27023683e+00 3.85335540e+00
5 -1.08038790e+01 5.04750206e+00 -1.13195088e+00 | -1.08038790e+01 5.04750206e+00 -1.13195088e+00
6 3.36590502e+00 1.08317770e+01 1.94534955e-01 | 3.36590502e+00 1.08317770e+01 1.94534955e-01
7 -2.73328081e+00 3.11487630e+00 -9.93682204e+00 | -2.73328081e+00 3.11487630e+00 -9.93682204e+00
8 9.24246486e-01 -5.56791952e+00 1.00011744e+01 | 9.24246486e-01 -5.56791952e+00 1.00011744e+01
9 -1.19923059e+00 -1.19111242e+01 5.33060823e+00 | -1.19923059e+00 -1.19111242e+01 5.33060823e+00
10 1.07698230e+01 -5.51088819e+00 1.30581281e+00 | 1.07698230e+01 -5.51088819e+00 1.30581281e+00
11 6.46583045e+00 -7.91841594e+00 -5.86245964e+00 | 6.46583045e+00 -7.91841594e+00 -5.86245964e+00
12 -6.88566911e+00 -1.17014138e+00 8.25022522e+00 | -6.88566911e+00 -1.17014138e+00 8.25022522e+00
13 -8.83482750e+00 -4.99977620e+00 -1.04157577e+00 | -8.83482750e+00 -4.99977620e+00 -1.04157577e+00
14 -1.59115358e-01 -1.31917399e-01 -3.35588865e+00 | -1.59115358e-01 -1.31917399e-01 -3.35588865e+00
15 -5.82917174e+00 -3.77859435e+00 -8.83434902e+00 | -5.82917174e+00 -3.77859435e+00 -8.83434902e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -3.46603252e-01 3.90254423e-01 -8.52975774e-01
-5.89147606e-02 8.98491906e-01 4.35018789e-01
9.36159835e-01 2.01031790e-01 -2.88428470e-01
Translation vector = -2.51340158e+00 -7.24680507e-01 -1.73990087e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 28.8353007077
V(Q*r_1,...,Q*r_N) = 28.8353007077
V(r_1,...,r_N) = 28.8353007077
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 3.00314509e+01 -9.99123737e+01 -4.58840994e+01 | 3.00314509e+01 -9.99123737e+01 -4.58840994e+01
1 2.11945609e+02 2.06628542e+02 1.09031416e+02 | 2.11945609e+02 2.06628542e+02 1.09031416e+02
2 1.75800956e+01 -5.30033378e+01 4.68158050e+01 | 1.75800956e+01 -5.30033378e+01 4.68158050e+01
3 3.81272808e+01 -6.93242243e+01 7.24518823e+01 | 3.81272808e+01 -6.93242243e+01 7.24518823e+01
4 6.70730958e+01 3.20599661e+01 -1.44225647e+01 | 6.70730958e+01 3.20599661e+01 -1.44225647e+01
5 3.47048498e+01 1.48836210e+01 5.79056317e+01 | 3.47048498e+01 1.48836210e+01 5.79056317e+01
6 5.71718176e+01 -7.74963959e+01 -3.94522323e+01 | 5.71718176e+01 -7.74963959e+01 -3.94522323e+01
7 1.03123283e+01 1.02138237e+02 1.05979778e+02 | 1.03123283e+01 1.02138237e+02 1.05979778e+02
8 -7.09549172e+01 -5.07453014e+01 -1.53960869e+02 | -7.09549172e+01 -5.07453014e+01 -1.53960869e+02
9 -2.90518648e+01 4.10711036e+01 -4.74193112e+00 | -2.90518648e+01 4.10711036e+01 -4.74193112e+00
10 -2.00306961e+02 -1.38094727e+02 3.78596126e+01 | -2.00306961e+02 -1.38094727e+02 3.78596126e+01
11 -7.30583524e+01 4.12667923e+01 2.55009601e+01 | -7.30583524e+01 4.12667923e+01 2.55009601e+01
12 5.43427744e+00 -4.33369766e+01 -9.61679976e+01 | 5.43427744e+00 -4.33369766e+01 -9.61679976e+01
13 -4.19239818e+01 5.74601492e+01 2.75278540e+01 | -4.19239818e+01 5.74601492e+01 2.75278540e+01
14 4.25614941e+01 -1.10842094e+02 -2.23917417e+02 | 4.25614941e+01 -1.10842094e+02 -2.23917417e+02
15 -9.96462223e+01 1.47247020e+02 9.54741709e+01 | -9.96462223e+01 1.47247020e+02 9.54741709e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.81458551e-01 -6.58560215e-01 -5.78356384e-01
-8.60825060e-01 -4.79417640e-01 -1.70701326e-01
-1.64857151e-01 5.80049282e-01 -7.97724859e-01
Translation vector = -1.97432345e-01 1.07663505e+00 -2.94473799e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 1766.23914466
V(Q*r_1,...,Q*r_N) = 1766.23914466
V(r_1,...,r_N) = 1766.23914466
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.13680981e+02 4.81611097e+02 8.46489030e+01 | 2.13680981e+02 4.81611097e+02 8.46489030e+01
1 -5.03821987e+02 6.10801981e+01 5.42590746e+02 | -5.03821987e+02 6.10801981e+01 5.42590746e+02
2 5.90745513e+02 4.67516287e+02 1.57103186e+02 | 5.90745513e+02 4.67516287e+02 1.57103186e+02
3 2.83516044e+02 -1.42423610e+03 2.81536181e+02 | 2.83516044e+02 -1.42423610e+03 2.81536181e+02
4 2.22856936e+02 4.96213629e+02 2.32135595e+02 | 2.22856936e+02 4.96213629e+02 2.32135595e+02
5 -2.98391354e+02 -4.66486747e+02 -9.08568373e+00 | -2.98391354e+02 -4.66486747e+02 -9.08568373e+00
6 6.14046194e+01 1.30384472e+02 5.04639331e+02 | 6.14046194e+01 1.30384472e+02 5.04639331e+02
7 -1.07729206e+02 -2.53622996e+02 7.13614538e+00 | -1.07729206e+02 -2.53622996e+02 7.13614538e+00
8 4.16329544e+02 7.81836812e+02 -5.30671182e+01 | 4.16329544e+02 7.81836812e+02 -5.30671182e+01
9 -1.58124834e+02 -1.00732933e+03 -1.46397846e+03 | -1.58124834e+02 -1.00732933e+03 -1.46397846e+03
10 6.52162539e+01 6.20236937e+02 -1.41989353e+03 | 6.52162539e+01 6.20236937e+02 -1.41989353e+03
11 2.17122873e+02 -1.68167612e+02 -5.37689070e+02 | 2.17122873e+02 -1.68167612e+02 -5.37689070e+02
12 -5.01709115e+02 6.05946176e+02 1.23049501e+03 | -5.01709115e+02 6.05946176e+02 1.23049501e+03
13 -6.94075615e+02 3.77106338e+02 1.73195397e+02 | -6.94075615e+02 3.77106338e+02 1.73195397e+02
14 5.13311186e+02 5.60461505e+02 6.23669157e+02 | 5.13311186e+02 5.60461505e+02 6.23669157e+02
15 -3.20331838e+02 -1.26255067e+03 -3.53435793e+02 | -3.20331838e+02 -1.26255067e+03 -3.53435793e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -9.18888408e-01 3.82240935e-01 -9.76522497e-02
-7.54455054e-02 7.26996780e-02 9.94496220e-01
3.87236452e-01 9.21198472e-01 -3.79645308e-02
Translation vector = 8.80809209e-02 -1.40997564e+00 2.80603187e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -106.467950884
V(Q*r_1,...,Q*r_N) = -106.467950884
V(r_1,...,r_N) = -106.467950884
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.86387855e+00 6.41620281e-01 -2.82536662e+00 | 1.86387855e+00 6.41620281e-01 -2.82536662e+00
1 2.90792042e+01 3.31614872e+01 1.93459147e+01 | 2.90792042e+01 3.31614872e+01 1.93459147e+01
2 -3.24458057e+01 -1.69369959e+01 -1.12911375e+01 | -3.24458057e+01 -1.69369959e+01 -1.12911375e+01
3 5.11330555e+00 7.07643066e+00 6.20249883e+00 | 5.11330555e+00 7.07643066e+00 6.20249883e+00
4 -6.20912018e-01 3.81965262e+00 2.82857806e+00 | -6.20912018e-01 3.81965262e+00 2.82857806e+00
5 -1.08542816e+01 -1.52041297e+01 2.00709339e+01 | -1.08542816e+01 -1.52041297e+01 2.00709339e+01
6 -1.73095003e+00 1.06856170e+01 -4.18560728e+00 | -1.73095003e+00 1.06856170e+01 -4.18560728e+00
7 2.84802825e+00 2.63248423e+00 -9.25129916e+00 | 2.84802825e+00 2.63248423e+00 -9.25129916e+00
8 -2.38229394e+00 -5.38037070e+00 7.42207091e+00 | -2.38229394e+00 -5.38037070e+00 7.42207091e+00
9 7.09267161e+00 1.09473456e+01 -1.89177957e+01 | 7.09267161e+00 1.09473456e+01 -1.89177957e+01
10 7.05325138e+00 -2.89747236e+00 9.77219933e+00 | 7.05325138e+00 -2.89747236e+00 9.77219933e+00
11 8.85791255e+00 -5.62992023e+00 5.27397073e-01 | 8.85791255e+00 -5.62992023e+00 5.27397073e-01
12 -3.55716908e+00 8.59257568e+00 -3.27009851e+01 | -3.55716908e+00 8.59257568e+00 -3.27009851e+01
13 -6.80826773e+00 -3.47468934e+00 -6.21684831e-01 | -6.80826773e+00 -3.47468934e+00 -6.21684831e-01
14 -6.29871305e+00 -2.26090578e+01 2.10194567e+01 | -6.29871305e+00 -2.26090578e+01 2.10194567e+01
15 2.79014109e+00 -5.42457734e+00 -7.39517327e+00 | 2.79014109e+00 -5.42457734e+00 -7.39517327e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.19403398e-01 -5.63152330e-01 -5.46990752e-01
-4.25905480e-01 -8.26339527e-01 3.68466428e-01
-6.59502807e-01 4.73700082e-03 -7.51687174e-01
Translation vector = 1.19263874e+00 -2.90463672e+00 -1.01502542e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 123.786761618
V(Q*r_1,...,Q*r_N) = 123.786761618
V(r_1,...,r_N) = 123.786761618
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.07758043e+02 -6.79226401e+01 1.77026569e+02 | 1.07758043e+02 -6.79226401e+01 1.77026569e+02
1 -6.94519895e+01 2.37702959e+02 9.36235203e+01 | -6.94519895e+01 2.37702959e+02 9.36235203e+01
2 3.36714273e+01 2.21444178e+01 3.22780332e+01 | 3.36714273e+01 2.21444178e+01 3.22780332e+01
3 1.72230097e+02 -4.10633619e+02 -5.77308529e+01 | 1.72230097e+02 -4.10633619e+02 -5.77308529e+01
4 -2.45335708e-01 -9.96047697e+00 1.85463188e+01 | -2.45335708e-01 -9.96047697e+00 1.85463188e+01
5 -3.35510501e+01 -2.20639525e+02 1.21988740e+02 | -3.35510501e+01 -2.20639525e+02 1.21988740e+02
6 1.11006236e+02 -2.46269312e+02 1.04454169e+02 | 1.11006236e+02 -2.46269312e+02 1.04454169e+02
7 4.59764004e+02 -9.98323013e+02 2.56503610e+01 | 4.59764004e+02 -9.98323013e+02 2.56503610e+01
8 -1.02854965e+02 1.10063540e+02 -1.45988310e+02 | -1.02854965e+02 1.10063540e+02 -1.45988310e+02
9 -6.70349532e+01 2.96846061e+00 1.66762373e+01 | -6.70349532e+01 2.96846061e+00 1.66762373e+01
10 -5.85820248e+01 4.80013565e+02 -6.19518828e+01 | -5.85820248e+01 4.80013565e+02 -6.19518828e+01
11 4.04186365e+01 -5.42044249e+00 -7.06617579e+01 | 4.04186365e+01 -5.42044249e+00 -7.06617579e+01
12 -2.92409983e+01 2.28690113e+02 2.24548362e+02 | -2.92409983e+01 2.28690113e+02 2.24548362e+02
13 -9.31269920e+01 -7.47624054e+01 -2.19701458e+02 | -9.31269920e+01 -7.47624054e+01 -2.19701458e+02
14 -3.99660610e+02 1.01227829e+03 -1.32973459e+02 | -3.99660610e+02 1.01227829e+03 -1.32973459e+02
15 -7.10995253e+01 -5.99299152e+01 -1.25784590e+02 | -7.10995253e+01 -5.99299152e+01 -1.25784590e+02
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Si (Configuration in file "config-Si.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -8.53277208e-02 -2.22450487e-01 9.71202842e-01
-9.88796619e-01 1.38727850e-01 -5.50983603e-02
-1.22476225e-01 -9.65023505e-01 -2.31795621e-01
Translation vector = -5.80574521e-01 -1.11944674e-01 3.08545070e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -76.0873438503
V(Q*r_1,...,Q*r_N) = -76.0873438503
V(r_1,...,r_N) = -76.0873438503
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 3.23964532e+00 -3.68835157e+00 -5.59079750e+00 | 3.23964532e+00 -3.68835157e+00 -5.59079750e+00
1 1.02348331e+00 2.16372797e-01 -2.11171371e+00 | 1.02348331e+00 2.16372797e-01 -2.11171371e+00
2 3.23386007e+00 1.60810472e+00 -5.28928909e+00 | 3.23386007e+00 1.60810472e+00 -5.28928909e+00
3 2.52635539e+00 8.33340606e+00 -1.81564934e+00 | 2.52635539e+00 8.33340606e+00 -1.81564934e+00
4 5.17257328e+00 -5.42799815e+00 7.83263933e-01 | 5.17257328e+00 -5.42799815e+00 7.83263933e-01
5 2.73240480e+00 -6.10971307e+00 7.75155893e+00 | 2.73240480e+00 -6.10971307e+00 7.75155893e+00
6 9.93216594e+00 1.55130533e+00 -1.24255342e+00 | 9.93216594e+00 1.55130533e+00 -1.24255342e+00
7 3.08359845e+00 6.18306429e+00 6.83188064e+00 | 3.08359845e+00 6.18306429e+00 6.83188064e+00
8 -5.25475782e+00 -2.89506586e+00 -5.84879819e+00 | -5.25475782e+00 -2.89506586e+00 -5.84879819e+00
9 -9.07498991e+00 -1.57350948e+00 -1.51836105e+00 | -9.07498991e+00 -1.57350948e+00 -1.51836105e+00
10 -3.76173957e+00 2.80049945e+00 -4.85939297e+00 | -3.76173957e+00 2.80049945e+00 -4.85939297e+00
11 -4.23548004e+00 4.76500999e+00 -3.15040606e+00 | -4.23548004e+00 4.76500999e+00 -3.15040606e+00
12 -1.48492230e+00 -8.48007521e+00 3.13680838e+00 | -1.48492230e+00 -8.48007521e+00 3.13680838e+00
13 -3.21944504e+00 -2.76709013e+00 6.14206550e+00 | -3.21944504e+00 -2.76709013e+00 6.14206550e+00
14 -1.29549312e+00 1.53262093e+00 1.21151121e+00 | -1.29549312e+00 1.53262093e+00 1.21151121e+00
15 -2.61725877e+00 3.95141991e+00 5.56987273e+00 | -2.61725877e+00 3.95141991e+00 5.56987273e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -5.81735551e-01 -7.17490769e-01 -3.83132804e-01
8.00927036e-01 -5.87403783e-01 -1.16071865e-01
-1.41773167e-01 -3.74384551e-01 9.16371419e-01
Translation vector = 4.45873006e-01 1.85366442e+00 2.49694411e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 4864.99738188
V(Q*r_1,...,Q*r_N) = 4864.99738188
V(r_1,...,r_N) = 4864.99738188
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.20385867e+03 2.24357792e+02 -1.80110678e+02 | 1.20385867e+03 2.24357792e+02 -1.80110678e+02
1 -1.22010668e+03 1.48469456e+03 8.66060882e+02 | -1.22010668e+03 1.48469456e+03 8.66060882e+02
2 2.81264371e+03 3.49858279e+02 -1.19862664e+03 | 2.81264371e+03 3.49858279e+02 -1.19862664e+03
3 -1.46626012e+03 4.15692624e+03 -1.27133225e+03 | -1.46626012e+03 4.15692624e+03 -1.27133225e+03
4 6.83703266e+02 -1.67672610e+03 -1.49083416e+03 | 6.83703266e+02 -1.67672610e+03 -1.49083416e+03
5 -7.26666551e+02 -1.69956757e+03 4.06437596e+02 | -7.26666551e+02 -1.69956757e+03 4.06437596e+02
6 5.63166257e+02 1.43429960e+03 -1.32621707e+03 | 5.63166257e+02 1.43429960e+03 -1.32621707e+03
7 -2.20851612e+03 6.29776776e+02 -2.07635926e+03 | -2.20851612e+03 6.29776776e+02 -2.07635926e+03
8 9.46320198e+02 -2.26766787e+02 7.36365573e+02 | 9.46320198e+02 -2.26766787e+02 7.36365573e+02
9 -5.70512753e+02 -7.95343454e+02 1.11031348e+03 | -5.70512753e+02 -7.95343454e+02 1.11031348e+03
10 1.34935668e+03 7.73328379e+02 9.56458274e+02 | 1.34935668e+03 7.73328379e+02 9.56458274e+02
11 -1.85814284e+02 3.24247674e+02 2.11799705e+02 | -1.85814284e+02 3.24247674e+02 2.11799705e+02
12 1.84573512e+03 -8.49979166e+02 2.41808825e+00 | 1.84573512e+03 -8.49979166e+02 2.41808825e+00
13 -2.06670102e+03 1.52965036e+02 2.87940889e+02 | -2.06670102e+03 1.52965036e+02 2.87940889e+02
14 -6.92009752e+02 -4.23113953e+03 2.84858431e+03 | -6.92009752e+02 -4.23113953e+03 2.84858431e+03
15 -2.68196615e+02 -5.09317239e+01 1.17101245e+02 | -2.68196615e+02 -5.09317239e+01 1.17101245e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 8.84564008e-02 8.19831562e-01 -5.65731098e-01
-9.09227004e-01 -1.65494635e-01 -3.81991859e-01
-4.06794444e-01 5.48167617e-01 7.30773935e-01
Translation vector = 2.86725752e+00 -1.02076565e+00 7.78765831e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -27.7950667239
V(Q*r_1,...,Q*r_N) = -27.7950667239
V(r_1,...,r_N) = -27.7950667239
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.29398996e+00 -3.82971820e+00 1.95337989e+00 | 1.29398996e+00 -3.82971820e+00 1.95337989e+00
1 6.13661415e+01 4.88866029e+01 -8.75537532e+00 | 6.13661415e+01 4.88866029e+01 -8.75537532e+00
2 -1.63947575e+01 4.16569558e+01 -2.54566495e+01 | -1.63947575e+01 4.16569558e+01 -2.54566495e+01
3 -5.95211426e+01 -1.43024978e+02 -6.36462755e+00 | -5.95211426e+01 -1.43024978e+02 -6.36462755e+00
4 2.45912187e+00 8.64934119e-01 -7.39945745e+00 | 2.45912187e+00 8.64934119e-01 -7.39945745e+00
5 1.30525895e+01 3.88393477e+00 3.33294876e-02 | 1.30525895e+01 3.88393477e+00 3.33294876e-02
6 1.07480939e+02 9.26847203e+01 2.24156903e+01 | 1.07480939e+02 9.26847203e+01 2.24156903e+01
7 7.26364648e+01 -3.69203651e+01 -2.37738265e+01 | 7.26364648e+01 -3.69203651e+01 -2.37738265e+01
8 -2.41928036e+01 5.40425289e+01 -1.29178314e+01 | -2.41928036e+01 5.40425289e+01 -1.29178314e+01
9 2.67147588e+00 -3.95580684e+01 3.59523588e+01 | 2.67147588e+00 -3.95580684e+01 3.59523588e+01
10 -7.40554785e+01 -4.40739778e+01 -2.20377072e+01 | -7.40554785e+01 -4.40739778e+01 -2.20377072e+01
11 -1.27546081e+01 -1.13660879e+01 1.11150260e+00 | -1.27546081e+01 -1.13660879e+01 1.11150260e+00
12 -4.75545331e+00 4.43504783e+00 2.15860643e+01 | -4.75545331e+00 4.43504783e+00 2.15860643e+01
13 -1.09729585e+00 -2.35332560e+00 -1.88511471e+00 | -1.09729585e+00 -2.35332560e+00 -1.88511471e+00
14 -7.10944283e+01 3.78651086e+01 2.10410977e+01 | -7.10944283e+01 3.78651086e+01 2.10410977e+01
15 2.90524540e+00 -3.19331238e+00 4.49716645e+00 | 2.90524540e+00 -3.19331238e+00 4.49716645e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -8.53794883e-01 4.04243222e-01 3.28057487e-01
8.63575058e-02 -5.11441896e-01 8.54967583e-01
5.13397193e-01 7.58297174e-01 4.01757038e-01
Translation vector = -2.41236287e+00 -1.84259326e+00 -8.09295912e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 903.769319873
V(Q*r_1,...,Q*r_N) = 903.769319873
V(r_1,...,r_N) = 903.769319873
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.88639875e-01 -9.90248143e+00 -1.61701523e+01 | -2.88639875e-01 -9.90248143e+00 -1.61701523e+01
1 -1.13832227e+02 -6.47127853e+01 -6.29756007e+02 | -1.13832227e+02 -6.47127853e+01 -6.29756007e+02
2 -2.93133330e+01 -3.11115256e+01 -1.15229934e+02 | -2.93133330e+01 -3.11115256e+01 -1.15229934e+02
3 -1.79231321e+02 -6.93875248e+01 1.79249197e+02 | -1.79231321e+02 -6.93875248e+01 1.79249197e+02
4 1.42420687e+02 -2.05113409e+02 -7.51262786e+02 | 1.42420687e+02 -2.05113409e+02 -7.51262786e+02
5 1.91012087e+01 1.91344057e+01 7.94466448e+02 | 1.91012087e+01 1.91344057e+01 7.94466448e+02
6 -1.36457550e+02 -1.67175409e+02 8.80224110e+00 | -1.36457550e+02 -1.67175409e+02 8.80224110e+00
7 -3.04651848e+01 -4.47383096e+01 4.00507342e+01 | -3.04651848e+01 -4.47383096e+01 4.00507342e+01
8 2.07771923e+01 1.27141590e+01 -8.23754697e+01 | 2.07771923e+01 1.27141590e+01 -8.23754697e+01
9 5.14979376e+02 2.08211271e+02 1.82838825e+02 | 5.14979376e+02 2.08211271e+02 1.82838825e+02
10 -4.46791345e+02 1.06129739e+02 -3.64528188e+02 | -4.46791345e+02 1.06129739e+02 -3.64528188e+02
11 -1.52268834e+02 1.92038814e+02 3.82956520e+01 | -1.52268834e+02 1.92038814e+02 3.82956520e+01
12 2.81370440e+02 -3.30892610e+01 -2.05413742e+02 | 2.81370440e+02 -3.30892610e+01 -2.05413742e+02
13 5.59387899e+02 2.20321334e+02 3.80477694e+02 | 5.59387899e+02 2.20321334e+02 3.80477694e+02
14 -4.34002895e+02 -1.46150543e+02 2.08134765e+02 | -4.34002895e+02 -1.46150543e+02 2.08134765e+02
15 -1.53854733e+01 1.28315266e+01 3.32420722e+02 | -1.53854733e+01 1.28315266e+01 3.32420722e+02
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -9.87147300e-01 1.58996296e-01 1.61364857e-02
-3.20573668e-02 -9.80840411e-02 -9.94661674e-01
-1.56564790e-01 -9.82394879e-01 1.01920399e-01
Translation vector = -1.08849865e+00 -1.42613766e+00 -2.57893514e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 5097.36782382
V(Q*r_1,...,Q*r_N) = 5097.36782382
V(r_1,...,r_N) = 5097.36782382
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 7.52233118e+02 1.50063130e+03 1.32359348e+03 | 7.52233118e+02 1.50063130e+03 1.32359348e+03
1 -2.88251722e+03 5.68824593e+02 -1.79289383e+02 | -2.88251722e+03 5.68824593e+02 -1.79289383e+02
2 2.08948414e+03 3.18547449e+03 2.85999920e+03 | 2.08948414e+03 3.18547449e+03 2.85999920e+03
3 -2.97428228e+03 -2.87523006e+03 -2.46424070e+03 | -2.97428228e+03 -2.87523006e+03 -2.46424070e+03
4 5.59988244e+02 6.36138880e+02 -5.80688475e+02 | 5.59988244e+02 6.36138880e+02 -5.80688475e+02
5 -2.30239675e+02 8.09544810e+02 -1.46134784e+03 | -2.30239675e+02 8.09544810e+02 -1.46134784e+03
6 4.73171470e+02 7.55187918e+02 -3.04537201e+02 | 4.73171470e+02 7.55187918e+02 -3.04537201e+02
7 -9.69054508e+02 6.05336195e+02 -1.34608619e+03 | -9.69054508e+02 6.05336195e+02 -1.34608619e+03
8 4.63624041e+02 -4.22343029e+02 9.49787552e+02 | 4.63624041e+02 -4.22343029e+02 9.49787552e+02
9 5.31764174e+03 -5.28063233e+03 -2.36933152e+03 | 5.31764174e+03 -5.28063233e+03 -2.36933152e+03
10 -4.45662381e+03 4.68208981e+03 4.58132672e+03 | -4.45662381e+03 4.68208981e+03 4.58132672e+03
11 -1.18768983e+03 -1.07408472e+03 -2.41421635e+02 | -1.18768983e+03 -1.07408472e+03 -2.41421635e+02
12 2.84047419e+03 -1.72418678e+03 -1.46998599e+02 | 2.84047419e+03 -1.72418678e+03 -1.46998599e+02
13 -9.40297862e+01 -6.23660741e+02 -3.51710137e+02 | -9.40297862e+01 -6.23660741e+02 -3.51710137e+02
14 7.04914817e+02 2.67321473e+02 4.24256952e+02 | 7.04914817e+02 2.67321473e+02 4.24256952e+02
15 -4.07094648e+02 -1.01041181e+03 -6.93312222e+02 | -4.07094648e+02 -1.01041181e+03 -6.93312222e+02
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Tb (Configuration in file "config-Tb.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.67395468e-02 2.43183209e-01 9.67681642e-01
-4.59459722e-01 -8.53407889e-01 2.46153892e-01
8.85687641e-01 -4.61038937e-01 5.47768338e-02
Translation vector = -3.76628181e-01 -3.00453462e+00 8.36975099e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 5408.42635283
V(Q*r_1,...,Q*r_N) = 5408.42635283
V(r_1,...,r_N) = 5408.42635283
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -4.79862665e+02 5.06817557e+02 -4.89794512e+02 | -4.79862665e+02 5.06817557e+02 -4.89794512e+02
1 -1.04807682e+03 -1.97970233e+03 -3.27327765e+03 | -1.04807682e+03 -1.97970233e+03 -3.27327765e+03
2 -1.94502212e+03 3.79632127e+02 1.67995581e+03 | -1.94502212e+03 3.79632127e+02 1.67995581e+03
3 4.62054204e+02 -1.52025187e+01 1.40238197e+03 | 4.62054204e+02 -1.52025187e+01 1.40238197e+03
4 -1.66776236e+03 8.27765435e+02 -9.51155064e+02 | -1.66776236e+03 8.27765435e+02 -9.51155064e+02
5 1.08647879e+03 -1.46409887e+03 -9.33391220e+01 | 1.08647879e+03 -1.46409887e+03 -9.33391220e+01
6 -1.07703486e+03 -8.07301178e+02 -1.10875023e+03 | -1.07703486e+03 -8.07301178e+02 -1.10875023e+03
7 1.24467030e+02 -3.63264413e+02 3.09611056e+01 | 1.24467030e+02 -3.63264413e+02 3.09611056e+01
8 1.14557444e+02 1.79394408e+03 -4.94183686e+02 | 1.14557444e+02 1.79394408e+03 -4.94183686e+02
9 2.90399978e+03 1.67985902e+03 2.79459740e+03 | 2.90399978e+03 1.67985902e+03 2.79459740e+03
10 1.01666267e+03 2.04202287e+03 3.89589926e+03 | 1.01666267e+03 2.04202287e+03 3.89589926e+03
11 8.27729309e+02 -2.21613782e+02 6.39938171e+02 | 8.27729309e+02 -2.21613782e+02 6.39938171e+02
12 -1.74473723e+03 -6.61510710e+01 -4.26316815e+03 | -1.74473723e+03 -6.61510710e+01 -4.26316815e+03
13 1.38943750e+03 -1.04164459e+03 -1.80323499e+02 | 1.38943750e+03 -1.04164459e+03 -1.80323499e+02
14 -1.77448462e+03 -1.26347558e+02 -1.81903700e+02 | -1.77448462e+03 -1.26347558e+02 -1.81903700e+02
15 1.81159395e+03 -1.14471478e+03 5.92161894e+02 | 1.81159395e+03 -1.14471478e+03 5.92161894e+02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 7.50197684e-01 -6.41258637e-01 1.61216611e-01
3.88103442e-01 2.29643623e-01 -8.92546651e-01
5.35330882e-01 7.32155152e-01 4.21152799e-01
Translation vector = 1.08776282e+00 -1.79415145e+00 2.33824657e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 80.7258411715
V(Q*r_1,...,Q*r_N) = 80.7258411715
V(r_1,...,r_N) = 80.7258411715
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -7.69058091e+01 4.38655156e+01 -2.13648032e+02 | -7.69058091e+01 4.38655156e+01 -2.13648032e+02
1 -8.85070724e+01 1.27971015e+02 2.19129807e+02 | -8.85070724e+01 1.27971015e+02 2.19129807e+02
2 4.36335599e+01 5.04991855e+01 -2.67863222e+01 | 4.36335599e+01 5.04991855e+01 -2.67863222e+01
3 2.29790029e+01 9.52460661e+01 6.68286804e+01 | 2.29790029e+01 9.52460661e+01 6.68286804e+01
4 -6.70921488e+01 4.66617846e+00 -2.27151330e+02 | -6.70921488e+01 4.66617846e+00 -2.27151330e+02
5 -1.59729870e+02 -1.58397774e+02 3.22176211e+02 | -1.59729870e+02 -1.58397774e+02 3.22176211e+02
6 2.02221332e+02 1.90028032e+02 -1.63718943e+02 | 2.02221332e+02 1.90028032e+02 -1.63718943e+02
7 2.29226598e+01 -5.09975248e+00 7.96763442e+01 | 2.29226598e+01 -5.09975248e+00 7.96763442e+01
8 -6.98588557e+01 -1.45552852e+02 -1.78341286e+02 | -6.98588557e+01 -1.45552852e+02 -1.78341286e+02
9 2.78301829e+01 -2.76813103e+01 8.75523295e+01 | 2.78301829e+01 -2.76813103e+01 8.75523295e+01
10 1.45024182e+02 -1.19719833e+02 -4.55444047e+01 | 1.45024182e+02 -1.19719833e+02 -4.55444047e+01
11 4.25038917e-01 -4.58174777e+00 1.89003198e+01 | 4.25038917e-01 -4.58174777e+00 1.89003198e+01
12 -3.36807644e+01 2.02037641e+01 -1.67238171e+02 | -3.36807644e+01 2.02037641e+01 -1.67238171e+02
13 4.72974192e+01 -4.44518164e+01 1.47179574e+02 | 4.72974192e+01 -4.44518164e+01 1.47179574e+02
14 -2.77910929e+01 -2.16130650e+01 -5.28837144e-01 | -2.77910929e+01 -2.16130650e+01 -5.28837144e-01
15 1.12322359e+01 -5.38160660e+00 8.15140594e+01 | 1.12322359e+01 -5.38160660e+00 8.15140594e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -1.49774096e-01 9.34666607e-01 -3.22437675e-01
-8.15219088e-01 -3.01267823e-01 -4.94626665e-01
-5.59451123e-01 1.88775086e-01 8.07080174e-01
Translation vector = 1.43249972e+00 -1.36088717e+00 2.44244449e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 7.19425011992
V(Q*r_1,...,Q*r_N) = 7.19425011992
V(r_1,...,r_N) = 7.19425011992
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.38629321e+00 -4.76660373e+00 1.03118053e+00 | 1.38629321e+00 -4.76660373e+00 1.03118053e+00
1 3.29262847e+02 2.18233520e+02 9.99476816e-01 | 3.29262847e+02 2.18233520e+02 9.99476816e-01
2 -2.81611736e+01 4.21897775e+00 -4.02087521e+01 | -2.81611736e+01 4.21897775e+00 -4.02087521e+01
3 -8.39263067e+00 -1.49349184e+01 -4.68304364e+01 | -8.39263067e+00 -1.49349184e+01 -4.68304364e+01
4 -9.54075601e+00 2.42406000e+00 -3.27347432e+00 | -9.54075601e+00 2.42406000e+00 -3.27347432e+00
5 2.33005358e-01 -1.21891654e+01 -2.98692374e+00 | 2.33005358e-01 -1.21891654e+01 -2.98692374e+00
6 2.17131135e+01 -7.61953209e+00 7.68017244e+00 | 2.17131135e+01 -7.61953209e+00 7.68017244e+00
7 -2.78127727e+00 3.45587083e+00 5.38007502e+00 | -2.78127727e+00 3.45587083e+00 5.38007502e+00
8 -2.77510824e+01 3.88730435e+01 2.39668833e+01 | -2.77510824e+01 3.88730435e+01 2.39668833e+01
9 -2.80170810e+02 -1.48445432e+02 4.41988521e+01 | -2.80170810e+02 -1.48445432e+02 4.41988521e+01
10 -3.10717158e+02 -2.14089988e+02 8.20309236e+00 | -3.10717158e+02 -2.14089988e+02 8.20309236e+00
11 3.60476232e+00 2.71313527e+00 5.08067389e-01 | 3.60476232e+00 2.71313527e+00 5.08067389e-01
12 2.39017766e+02 2.11753397e+02 -2.32747654e+00 | 2.39017766e+02 2.11753397e+02 -2.32747654e+00
13 4.84577569e+01 -4.95720150e+01 7.27493661e+01 | 4.84577569e+01 -4.95720150e+01 7.27493661e+01
14 2.22870367e+01 -1.85325501e-01 -6.16522178e+01 | 2.22870367e+01 -1.85325501e-01 -6.16522178e+01
15 1.55230715e+00 -2.98690249e+01 -7.43788521e+00 | 1.55230715e+00 -2.98690249e+01 -7.43788521e+00
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 7.23667407e-02 -9.81487845e-01 -1.77326438e-01
-9.47935320e-01 -1.22967602e-01 2.93764529e-01
-3.10131721e-01 1.46835212e-01 -9.39285758e-01
Translation vector = -1.25865387e-01 -2.09035448e-01 -3.13210257e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 84847.3310896
V(Q*r_1,...,Q*r_N) = 84847.3310896
V(r_1,...,r_N) = 84847.3310896
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 1.81691347e+03 5.88515228e+02 8.08510180e+02 | 1.81691347e+03 5.88515228e+02 8.08510180e+02
1 5.62073812e+03 3.52208540e+03 1.04158481e+04 | 5.62073812e+03 3.52208540e+03 1.04158481e+04
2 9.40383642e+03 2.41887619e+03 7.55208509e+03 | 9.40383642e+03 2.41887619e+03 7.55208509e+03
3 -5.90405694e+03 -7.88588927e+03 -7.94502932e+03 | -5.90405694e+03 -7.88588927e+03 -7.94502932e+03
4 -8.69640908e+02 8.09426542e+02 3.56196859e+03 | -8.69640908e+02 8.09426542e+02 3.56196859e+03
5 -7.08348193e+04 1.85362938e+04 1.40423422e+05 | -7.08348193e+04 1.85362938e+04 1.40423422e+05
6 2.38210536e+04 5.62128466e+03 2.77389344e+04 | 2.38210536e+04 5.62128466e+03 2.77389344e+04
7 -2.35672553e+04 -1.73184060e+04 -2.15345923e+04 | -2.35672553e+04 -1.73184060e+04 -2.15345923e+04
8 2.61578914e+03 4.49891613e+03 1.56630780e+03 | 2.61578914e+03 4.49891613e+03 1.56630780e+03
9 -1.38968859e+05 1.12727753e+05 -5.40471658e+04 | -1.38968859e+05 1.12727753e+05 -5.40471658e+04
10 1.49779582e+05 -1.03992870e+05 4.75018969e+04 | 1.49779582e+05 -1.03992870e+05 4.75018969e+04
11 -4.65868807e+03 -1.00217054e+04 -9.95307482e+03 | -4.65868807e+03 -1.00217054e+04 -9.95307482e+03
12 2.16834614e+03 2.24859873e+04 -4.66351243e+03 | 2.16834614e+03 2.24859873e+04 -4.66351243e+03
13 -1.17999897e+04 1.35306865e+04 -8.18887515e+03 | -1.17999897e+04 1.35306865e+04 -8.18887515e+03
14 6.29911335e+04 -4.09347250e+04 -1.30631872e+05 | 6.29911335e+04 -4.09347250e+04 -1.30631872e+05
15 -1.61408365e+03 -4.58622896e+03 -2.60485168e+03 | -1.61408365e+03 -4.58622896e+03 -2.60485168e+03
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Ti (Configuration in file "config-Ti.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 6.74793154e-01 -7.09523351e-01 2.03053720e-01
-6.47201893e-01 -4.36704988e-01 6.24834748e-01
-3.54660272e-01 -5.53050963e-01 -7.53890393e-01
Translation vector = -9.23862608e-01 -2.20104934e+00 -2.04241623e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 703.492362938
V(Q*r_1,...,Q*r_N) = 703.492362938
V(r_1,...,r_N) = 703.492362938
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -6.98481975e+00 -2.49118473e+01 6.68481968e+01 | -6.98481975e+00 -2.49118473e+01 6.68481968e+01
1 1.38964341e+03 -8.32632487e+02 9.91769870e+02 | 1.38964341e+03 -8.32632487e+02 9.91769870e+02
2 5.76686574e-01 3.63397671e+00 4.34978179e+01 | 5.76686574e-01 3.63397671e+00 4.34978179e+01
3 1.06890880e+02 -6.31733040e+01 3.21773357e+01 | 1.06890880e+02 -6.31733040e+01 3.21773357e+01
4 -1.02959316e+01 -2.08867626e+00 7.89260719e+00 | -1.02959316e+01 -2.08867626e+00 7.89260719e+00
5 -2.48084788e+02 -6.53966762e+02 -1.88658187e+02 | -2.48084788e+02 -6.53966762e+02 -1.88658187e+02
6 -9.73516169e-01 -1.25416874e+02 7.55124560e+01 | -9.73516169e-01 -1.25416874e+02 7.55124560e+01
7 -4.10686196e+01 -3.63713292e+02 -1.26755292e+01 | -4.10686196e+01 -3.63713292e+02 -1.26755292e+01
8 2.19102349e+01 1.52545313e+02 4.06538647e+00 | 2.19102349e+01 1.52545313e+02 4.06538647e+00
9 1.25033689e+02 1.54597504e+02 -1.10839722e+02 | 1.25033689e+02 1.54597504e+02 -1.10839722e+02
10 5.59542340e+01 2.94476412e+01 2.91476848e+01 | 5.59542340e+01 2.94476412e+01 2.91476848e+01
11 1.55931638e+02 5.24545287e+01 -6.57957625e+01 | 1.55931638e+02 5.24545287e+01 -6.57957625e+01
12 -1.43482457e+03 1.41170079e+03 -7.42479313e+02 | -1.43482457e+03 1.41170079e+03 -7.42479313e+02
13 -9.93962770e+01 7.38782125e+01 -7.02938430e+01 | -9.93962770e+01 7.38782125e+01 -7.02938430e+01
14 -9.68975243e+01 3.40435114e+02 4.48657893e+02 | -9.68975243e+01 3.40435114e+02 4.48657893e+02
15 8.25852820e+01 -1.52789837e+02 -5.08826891e+02 | 8.25852820e+01 -1.52789837e+02 -5.08826891e+02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -6.35517035e-01 2.98673436e-01 7.11977722e-01
-3.50465174e-01 -9.33265435e-01 7.86752237e-02
6.87962398e-01 -1.99523951e-01 6.97780719e-01
Translation vector = -2.67780360e+00 8.02145017e-01 1.43371394e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 39.0314146012
V(Q*r_1,...,Q*r_N) = 39.0314146012
V(r_1,...,r_N) = 39.0314146012
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -8.99060946e+00 2.08077124e+01 -1.43652443e+01 | -8.99060946e+00 2.08077124e+01 -1.43652443e+01
1 6.63942248e+00 1.85131982e+01 8.02905159e+01 | 6.63942248e+00 1.85131982e+01 8.02905159e+01
2 -2.96725835e+01 6.58048842e+01 -8.26972365e+01 | -2.96725835e+01 6.58048842e+01 -8.26972365e+01
3 9.56529313e+00 -7.19836898e+01 8.56749169e+01 | 9.56529313e+00 -7.19836898e+01 8.56749169e+01
4 3.70374722e-01 -2.27278450e+01 -7.88770965e+01 | 3.70374722e-01 -2.27278450e+01 -7.88770965e+01
5 3.76976083e+01 -1.87272358e+01 -1.13396087e+01 | 3.76976083e+01 -1.87272358e+01 -1.13396087e+01
6 -3.62384889e+01 9.14480548e+00 -4.35879108e+00 | -3.62384889e+01 9.14480548e+00 -4.35879108e+00
7 -5.66454064e+00 -8.07187206e+00 3.58002359e+00 | -5.66454064e+00 -8.07187206e+00 3.58002359e+00
8 9.65959972e-01 4.98473744e-01 -2.90524977e-01 | 9.65959972e-01 4.98473744e-01 -2.90524977e-01
9 1.06223595e+01 2.40202879e+01 1.19052176e+01 | 1.06223595e+01 2.40202879e+01 1.19052176e+01
10 5.96776202e+00 8.85104464e+00 2.03344529e+00 | 5.96776202e+00 8.85104464e+00 2.03344529e+00
11 -9.22390852e-01 4.48599091e-01 1.81537148e+00 | -9.22390852e-01 4.48599091e-01 1.81537148e+00
12 3.24761134e+00 7.91260110e-01 -9.75780432e+00 | 3.24761134e+00 7.91260110e-01 -9.75780432e+00
13 6.11935332e+01 7.52353886e-01 -2.49702781e+01 | 6.11935332e+01 7.52353886e-01 -2.49702781e+01
14 -3.28369299e+01 3.14676520e+01 -2.32749685e+01 | -3.28369299e+01 3.14676520e+01 -2.32749685e+01
15 -2.19443814e+01 -5.95896291e+01 6.46320622e+01 | -2.19443814e+01 -5.95896291e+01 6.46320622e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 9.99547444e-01 1.28780506e-02 -2.71857104e-02
3.40646593e-03 -9.46373531e-01 -3.23056553e-01
-2.98881753e-02 3.22817745e-01 -9.45989112e-01
Translation vector = -2.97185964e+00 3.28072494e-01 9.64377074e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 2494.61555332
V(Q*r_1,...,Q*r_N) = 2494.61555332
V(r_1,...,r_N) = 2494.61555332
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -7.25727904e+02 1.13915779e+03 6.81310771e+02 | -7.25727904e+02 1.13915779e+03 6.81310771e+02
1 9.12309703e+02 -1.09006323e+03 6.54954938e+01 | 9.12309703e+02 -1.09006323e+03 6.54954938e+01
2 2.14689040e+01 2.74268441e+02 1.98622846e+02 | 2.14689040e+01 2.74268441e+02 1.98622846e+02
3 4.44866253e+02 -1.35712903e+02 1.23054952e+02 | 4.44866253e+02 -1.35712903e+02 1.23054952e+02
4 -5.00251476e+02 4.48804151e+02 3.03264367e+02 | -5.00251476e+02 4.48804151e+02 3.03264367e+02
5 -5.58533176e+02 -2.02639921e+03 -1.70150820e+02 | -5.58533176e+02 -2.02639921e+03 -1.70150820e+02
6 1.25774200e+03 1.36791775e+03 5.72261916e+02 | 1.25774200e+03 1.36791775e+03 5.72261916e+02
7 1.27001739e+02 -3.17555917e+01 2.07002938e+02 | 1.27001739e+02 -3.17555917e+01 2.07002938e+02
8 -9.21060059e+02 9.47615853e+02 -2.23789325e+02 | -9.21060059e+02 9.47615853e+02 -2.23789325e+02
9 3.50329968e+02 -6.41499569e+02 -6.07523738e+02 | 3.50329968e+02 -6.41499569e+02 -6.07523738e+02
10 -2.97543066e+01 3.31521964e+02 -3.08338510e+02 | -2.97543066e+01 3.31521964e+02 -3.08338510e+02
11 1.05685216e+02 -5.04820337e+01 -1.48674507e+02 | 1.05685216e+02 -5.04820337e+01 -1.48674507e+02
12 -8.76442076e+02 1.87769523e+02 -2.02213231e+02 | -8.76442076e+02 1.87769523e+02 -2.02213231e+02
13 -4.23112028e+02 -1.29643435e+03 -4.40088209e+02 | -4.23112028e+02 -1.29643435e+03 -4.40088209e+02
14 -1.03917488e+03 2.56884661e+03 8.71352647e+02 | -1.03917488e+03 2.56884661e+03 8.71352647e+02
15 1.85465212e+03 -1.99355519e+03 -9.21587591e+02 | 1.85465212e+03 -1.99355519e+03 -9.21587591e+02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 9.19486943e-01 -1.60012765e-02 -3.92794758e-01
2.46708506e-01 8.01406634e-01 5.44869086e-01
3.06069723e-01 -5.97905818e-01 7.40830586e-01
Translation vector = 1.02537764e+00 -1.87907372e+00 -2.29941015e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 832.900782542
V(Q*r_1,...,Q*r_N) = 832.900782542
V(r_1,...,r_N) = 832.900782542
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -8.05333913e+00 -3.69293945e+01 -1.64813058e+01 | -8.05333913e+00 -3.69293945e+01 -1.64813058e+01
1 1.17003820e+03 -8.99504217e+02 2.43840326e+02 | 1.17003820e+03 -8.99504217e+02 2.43840326e+02
2 -2.40487997e+01 -2.53929664e+02 -9.71483436e+01 | -2.40487997e+01 -2.53929664e+02 -9.71483436e+01
3 3.73845972e+02 2.07718755e+02 -1.54239178e+02 | 3.73845972e+02 2.07718755e+02 -1.54239178e+02
4 -1.04381609e+02 -3.65892631e+02 -2.17803850e+02 | -1.04381609e+02 -3.65892631e+02 -2.17803850e+02
5 1.30677568e+02 4.00644418e+02 1.36410531e+00 | 1.30677568e+02 4.00644418e+02 1.36410531e+00
6 -3.36712580e+01 -2.56095496e+02 -1.74934750e+02 | -3.36712580e+01 -2.56095496e+02 -1.74934750e+02
7 2.26679227e+02 2.74751429e+02 -1.46193790e+01 | 2.26679227e+02 2.74751429e+02 -1.46193790e+01
8 -1.38359336e+02 -1.61324386e+02 8.37329785e+01 | -1.38359336e+02 -1.61324386e+02 8.37329785e+01
9 -6.63478427e+01 1.17829801e+02 1.37146954e+02 | -6.63478427e+01 1.17829801e+02 1.37146954e+02
10 -1.83354463e+02 -2.33019820e+02 2.78299694e+02 | -1.83354463e+02 -2.33019820e+02 2.78299694e+02
11 7.68696577e+01 6.45625571e+01 1.82685321e+02 | 7.68696577e+01 6.45625571e+01 1.82685321e+02
12 -1.17342906e+03 9.48773455e+02 -2.45062892e+02 | -1.17342906e+03 9.48773455e+02 -2.45062892e+02
13 -1.44926307e+02 1.10153694e+02 -2.55606485e+01 | -1.44926307e+02 1.10153694e+02 -2.55606485e+01
14 -4.44320979e+02 -8.23151235e+02 -1.59576833e+02 | -4.44320979e+02 -8.23151235e+02 -1.59576833e+02
15 3.42782375e+02 9.05412735e+02 1.78357802e+02 | 3.42782375e+02 9.05412735e+02 1.78357802e+02
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 1.72735382e-01 -6.98443901e-01 6.94506015e-01
-5.76408222e-01 -6.43439466e-01 -5.03725337e-01
7.98696469e-01 -3.13307789e-01 -5.13733570e-01
Translation vector = -2.85394196e+00 -7.05349971e-01 1.10774596e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 15478.4705209
V(Q*r_1,...,Q*r_N) = 15478.4705209
V(r_1,...,r_N) = 15478.4705209
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -3.89915291e+01 1.53152926e+02 2.27643574e+00 | -3.89915291e+01 1.53152926e+02 2.27643574e+00
1 6.46535097e+03 4.30660510e+03 -1.92939297e+03 | 6.46535097e+03 4.30660510e+03 -1.92939297e+03
2 4.61060944e+02 3.22271222e+03 1.85114216e+03 | 4.61060944e+02 3.22271222e+03 1.85114216e+03
3 4.79029887e+02 -2.00408496e+03 8.15704728e+02 | 4.79029887e+02 -2.00408496e+03 8.15704728e+02
4 -4.89031312e+03 2.88439092e+04 -1.93206407e+03 | -4.89031312e+03 2.88439092e+04 -1.93206407e+03
5 -2.27646066e+03 -2.74278730e+04 -2.15257928e+03 | -2.27646066e+03 -2.74278730e+04 -2.15257928e+03
6 -3.57959303e+03 -1.41962860e+03 4.10292635e+03 | -3.57959303e+03 -1.41962860e+03 4.10292635e+03
7 -7.55807079e+02 -1.35036147e+03 1.32656030e+03 | -7.55807079e+02 -1.35036147e+03 1.32656030e+03
8 -3.84235783e+03 2.52262365e+04 -2.53143860e+03 | -3.84235783e+03 2.52262365e+04 -2.53143860e+03
9 9.30592250e+03 -2.50748320e+04 2.37193642e+03 | 9.30592250e+03 -2.50748320e+04 2.37193642e+03
10 6.32852613e+02 5.85100618e+02 2.09338712e+03 | 6.32852613e+02 5.85100618e+02 2.09338712e+03
11 1.17265914e+02 -7.19700044e+01 5.71676040e+01 | 1.17265914e+02 -7.19700044e+01 5.71676040e+01
12 -4.98145751e+03 1.73153145e+03 -3.91361252e+03 | -4.98145751e+03 1.73153145e+03 -3.91361252e+03
13 -2.68590535e+02 -1.76781654e+03 -6.06737816e+02 | -2.68590535e+02 -1.76781654e+03 -6.06737816e+02
14 3.16080587e+03 -4.74945003e+03 4.77721610e+02 | 3.16080587e+03 -4.74945003e+03 4.77721610e+02
15 1.12825972e+01 -2.03231430e+02 -3.29974746e+01 | 1.12825972e+01 -2.03231430e+02 -3.29974746e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -7.33249018e-01 -2.96160874e-02 -6.79314923e-01
-4.69755048e-01 -7.00241650e-01 5.37579601e-01
-4.91605607e-01 7.13291329e-01 4.99539195e-01
Translation vector = -2.29321792e+00 -3.17871310e-01 2.12360867e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 746.000534735
V(Q*r_1,...,Q*r_N) = 746.000534735
V(r_1,...,r_N) = 746.000534735
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 9.35516065e+01 7.72319514e+01 -5.77330806e+01 | 9.35516065e+01 7.72319514e+01 -5.77330806e+01
1 -2.12185088e+02 -1.53408169e+02 -6.30704891e+02 | -2.12185088e+02 -1.53408169e+02 -6.30704891e+02
2 1.50758984e+01 -7.91523948e+00 -2.09408660e+02 | 1.50758984e+01 -7.91523948e+00 -2.09408660e+02
3 -6.19852014e+01 -3.01022791e+01 9.19206938e+00 | -6.19852014e+01 -3.01022791e+01 9.19206938e+00
4 3.87141975e+02 -6.09798777e+01 1.98321633e+01 | 3.87141975e+02 -6.09798777e+01 1.98321633e+01
5 -9.57398921e+01 -4.56262962e+01 3.36897502e+02 | -9.57398921e+01 -4.56262962e+01 3.36897502e+02
6 -2.24645214e+01 -9.17913699e+01 -2.88059353e+02 | -2.24645214e+01 -9.17913699e+01 -2.88059353e+02
7 -5.10706729e+01 -3.44565564e+01 2.21357322e+01 | -5.10706729e+01 -3.44565564e+01 2.21357322e+01
8 8.99074158e+02 6.93567675e+02 -5.56190669e+02 | 8.99074158e+02 6.93567675e+02 -5.56190669e+02
9 -1.14380844e+03 -1.51822817e+02 6.49758714e+02 | -1.14380844e+03 -1.51822817e+02 6.49758714e+02
10 5.18231105e+01 2.14215437e+01 -2.72123513e+02 | 5.18231105e+01 2.14215437e+01 -2.72123513e+02
11 -1.37260201e+02 -3.95459085e+01 2.99679762e+01 | -1.37260201e+02 -3.95459085e+01 2.99679762e+01
12 3.17737374e+02 -2.44513687e+01 9.42299947e+02 | 3.17737374e+02 -2.44513687e+01 9.42299947e+02
13 -4.23569150e+00 3.14357548e+00 6.13894507e+01 | -4.23569150e+00 3.14357548e+00 6.13894507e+01
14 1.19305126e+03 4.08330447e+02 -4.72079450e+02 | 1.19305126e+03 4.08330447e+02 -4.72079450e+02
15 -1.22870568e+03 -5.63595310e+02 4.14826060e+02 | -1.22870568e+03 -5.63595310e+02 4.14826060e+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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 4.57611769e-01 6.86288019e-01 5.65331960e-01
5.14027170e-01 3.14603766e-01 -7.97997831e-01
-7.25511914e-01 6.55769187e-01 -2.08804302e-01
Translation vector = -1.39886321e+00 2.77167352e+00 -4.80220828e-01
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 11101.1453055
V(Q*r_1,...,Q*r_N) = 11101.1453055
V(r_1,...,r_N) = 11101.1453055
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -3.88187114e+03 -3.38808249e+02 7.15979613e-01 | -3.88187114e+03 -3.38808249e+02 7.15979613e-01
1 -4.83508412e+03 -1.97217712e+04 -5.50557557e+03 | -4.83508412e+03 -1.97217712e+04 -5.50557557e+03
2 -2.07911026e+03 5.49686044e+02 -5.70431359e+02 | -2.07911026e+03 5.49686044e+02 -5.70431359e+02
3 1.78118765e+03 5.85612717e+02 -8.02670571e+02 | 1.78118765e+03 5.85612717e+02 -8.02670571e+02
4 -1.18307295e+04 1.90483213e+03 6.84700448e+03 | -1.18307295e+04 1.90483213e+03 6.84700448e+03
5 1.07158316e+04 3.09491482e+03 3.82407386e+03 | 1.07158316e+04 3.09491482e+03 3.82407386e+03
6 7.13424891e+03 2.02419424e+04 -3.20798280e+02 | 7.13424891e+03 2.02419424e+04 -3.20798280e+02
7 7.02489044e+02 1.42939923e+03 4.68033057e+01 | 7.02489044e+02 1.42939923e+03 4.68033057e+01
8 -7.06061340e+02 -9.84112672e+02 -5.09573509e+00 | -7.06061340e+02 -9.84112672e+02 -5.09573509e+00
9 4.41872217e+02 -2.95212841e+03 -7.77089914e+02 | 4.41872217e+02 -2.95212841e+03 -7.77089914e+02
10 -2.98383723e+03 -2.58488158e+02 -2.93328661e+02 | -2.98383723e+03 -2.58488158e+02 -2.93328661e+02
11 2.66287425e+03 -1.71386387e+02 -8.19940292e+02 | 2.66287425e+03 -1.71386387e+02 -8.19940292e+02
12 -4.17770699e+03 -3.69310629e+03 1.26285036e+03 | -4.17770699e+03 -3.69310629e+03 1.26285036e+03
13 3.87005315e+03 -2.41369892e+02 2.17067203e+02 | 3.87005315e+03 -2.41369892e+02 2.17067203e+02
14 2.86824393e+03 7.85588787e+02 -2.96470864e+03 | 2.86824393e+03 7.85588787e+02 -2.96470864e+03
15 3.17599867e+02 -2.30804897e+02 -1.38876157e+02 | 3.17599867e+02 -2.30804897e+02 -1.38876157e+02
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Xe (Configuration in file "config-Xe.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -3.05495839e-01 6.25841642e-02 -9.50134472e-01
-1.43898712e-01 -9.89411851e-01 -1.89036989e-02
-9.41257379e-01 1.30948125e-01 3.11266984e-01
Translation vector = 4.62153586e-02 1.54675580e+00 -2.73404737e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 0.439496418658
V(Q*r_1,...,Q*r_N) = 0.439496418658
V(r_1,...,r_N) = 0.439496418658
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 3.68550692e-01 2.55938256e-01 9.96396497e-02 | 3.68550692e-01 2.55938256e-01 9.96396497e-02
1 1.76542902e-01 -1.18459469e+00 -9.00568417e-01 | 1.76542902e-01 -1.18459469e+00 -9.00568417e-01
2 2.27977457e-02 4.05126538e-02 -1.03111231e-01 | 2.27977457e-02 4.05126538e-02 -1.03111231e-01
3 1.09543241e-04 1.10837924e+00 -1.11707614e+00 | 1.09543241e-04 1.10837924e+00 -1.11707614e+00
4 1.58922868e+00 1.68854035e+00 4.12737192e-01 | 1.58922868e+00 1.68854035e+00 4.12737192e-01
5 -1.55066940e+00 -1.74747135e+00 -3.25534082e-01 | -1.55066940e+00 -1.74747135e+00 -3.25534082e-01
6 1.50679991e+00 7.08768425e-01 5.64320315e-01 | 1.50679991e+00 7.08768425e-01 5.64320315e-01
7 5.13527455e-02 -2.42948558e+00 -1.97384421e+00 | 5.13527455e-02 -2.42948558e+00 -1.97384421e+00
8 -6.00032822e-01 7.82188129e-01 8.59084456e-01 | -6.00032822e-01 7.82188129e-01 8.59084456e-01
9 -1.79054410e-01 -3.67861590e-01 5.18734500e-01 | -1.79054410e-01 -3.67861590e-01 5.18734500e-01
10 5.53406971e-01 9.19104245e-01 -1.49725760e-01 | 5.53406971e-01 9.19104245e-01 -1.49725760e-01
11 -4.89022962e-01 -5.17700707e-01 -4.31963699e-01 | -4.89022962e-01 -5.17700707e-01 -4.31963699e-01
12 2.30613144e-01 2.19438830e-01 1.56389940e-01 | 2.30613144e-01 2.19438830e-01 1.56389940e-01
13 -3.64568756e-01 -3.98811302e-01 2.37095055e-01 | -3.64568756e-01 -3.98811302e-01 2.37095055e-01
14 -1.17988927e+00 1.01807085e+00 2.19483372e+00 | -1.17988927e+00 1.01807085e+00 2.19483372e+00
15 -1.36164719e-01 -9.50157565e-02 -4.10112978e-02 | -1.36164719e-01 -9.50157565e-02 -4.10112978e-02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -8.49017490e-01 -1.56739483e-02 -5.28132207e-01
-2.71837297e-01 8.70078171e-01 4.11179353e-01
4.53071501e-01 4.92664494e-01 -7.42972349e-01
Translation vector = -2.22626575e-01 -2.75178457e+00 -1.49924098e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 16622.2868924
V(Q*r_1,...,Q*r_N) = 16622.2868924
V(r_1,...,r_N) = 16622.2868924
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 2.96138994e+02 -1.18420182e+02 -5.47462382e+01 | 2.96138994e+02 -1.18420182e+02 -5.47462382e+01
1 6.30006140e+03 -4.19206762e+03 -1.13769375e+03 | 6.30006140e+03 -4.19206762e+03 -1.13769375e+03
2 6.87142528e+02 -9.89186323e+02 3.28395115e+02 | 6.87142528e+02 -9.89186323e+02 3.28395115e+02
3 -3.21514672e+03 1.41242682e+03 1.48022698e+04 | -3.21514672e+03 1.41242682e+03 1.48022698e+04
4 2.09611116e+03 -7.11195786e+02 1.75983728e+02 | 2.09611116e+03 -7.11195786e+02 1.75983728e+02
5 1.52549432e+04 1.19217846e+04 1.46926068e+04 | 1.52549432e+04 1.19217846e+04 1.46926068e+04
6 1.24281201e+03 -5.45029944e+02 1.41907174e+03 | 1.24281201e+03 -5.45029944e+02 1.41907174e+03
7 -2.57308377e+03 1.03811422e+03 6.82410982e+03 | -2.57308377e+03 1.03811422e+03 6.82410982e+03
8 3.93999358e+03 -2.13351738e+03 -1.76154461e+03 | 3.93999358e+03 -2.13351738e+03 -1.76154461e+03
9 -3.78630536e+03 3.38151916e+03 -8.44886167e+02 | -3.78630536e+03 3.38151916e+03 -8.44886167e+02
10 -1.96576647e+02 -7.69495044e+03 -1.32322529e+04 | -1.96576647e+02 -7.69495044e+03 -1.32322529e+04
11 -1.65211347e+03 6.01890674e+02 -9.18783899e+01 | -1.65211347e+03 6.01890674e+02 -9.18783899e+01
12 9.61224273e+03 -4.23795467e+03 -7.27000348e+03 | 9.61224273e+03 -4.23795467e+03 -7.27000348e+03
13 -7.35112654e+03 6.86890697e+03 -5.23135927e+02 | -7.35112654e+03 6.86890697e+03 -5.23135927e+02
14 -1.99415613e+04 -5.08662893e+03 -1.33524252e+04 | -1.99415613e+04 -5.08662893e+03 -1.33524252e+04
15 -7.13531807e+02 4.84308802e+02 2.61296906e+01 | -7.13531807e+02 4.84308802e+02 2.61296906e+01
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -3.14775307e-01 9.46456493e-01 7.16701640e-02
3.50559497e-01 4.57555310e-02 9.35422081e-01
8.82056996e-01 3.19572430e-01 -3.46192023e-01
Translation vector = 1.75967578e+00 2.15096889e+00 1.46508648e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 1067.49456766
V(Q*r_1,...,Q*r_N) = 1067.49456766
V(r_1,...,r_N) = 1067.49456766
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -2.48379736e+01 -6.33682821e+01 -4.85190632e+01 | -2.48379736e+01 -6.33682821e+01 -4.85190632e+01
1 1.43715123e+02 -2.15853444e+02 -2.73594071e+01 | 1.43715123e+02 -2.15853444e+02 -2.73594071e+01
2 -2.87555089e+01 -2.73446691e+01 1.48012530e+01 | -2.87555089e+01 -2.73446691e+01 1.48012530e+01
3 1.56248455e+02 -4.47034775e+02 9.56148170e+02 | 1.56248455e+02 -4.47034775e+02 9.56148170e+02
4 8.43687067e+00 -4.28553840e+01 -1.46853195e+01 | 8.43687067e+00 -4.28553840e+01 -1.46853195e+01
5 1.93733293e+02 -1.51149787e+02 3.09698502e+02 | 1.93733293e+02 -1.51149787e+02 3.09698502e+02
6 -1.73336934e+01 -1.19788258e+02 2.35526556e+01 | -1.73336934e+01 -1.19788258e+02 2.35526556e+01
7 4.38692587e+02 -2.87522216e+02 1.10492215e+03 | 4.38692587e+02 -2.87522216e+02 1.10492215e+03
8 -1.60263393e+02 -7.73770886e+01 -1.76121489e+02 | -1.60263393e+02 -7.73770886e+01 -1.76121489e+02
9 -2.80993682e+02 4.62410972e+02 2.69315142e+01 | -2.80993682e+02 4.62410972e+02 2.69315142e+01
10 -6.15928153e+02 3.27095273e+02 -8.71233294e+02 | -6.15928153e+02 3.27095273e+02 -8.71233294e+02
11 1.10273739e+02 3.23288353e+02 7.32126750e+01 | 1.10273739e+02 3.23288353e+02 7.32126750e+01
12 -5.97903749e+01 -9.70237094e+02 -8.50293885e+02 | -5.97903749e+01 -9.70237094e+02 -8.50293885e+02
13 4.04039405e+02 8.51726301e+02 4.90756153e+02 | 4.04039405e+02 8.51726301e+02 4.90756153e+02
14 -3.98744568e+02 1.66673241e+02 -1.11502760e+03 | -3.98744568e+02 1.66673241e+02 -1.11502760e+03
15 1.31507874e+02 2.71336859e+02 1.03216980e+02 | 1.31507874e+02 2.71336859e+02 1.03216980e+02
------------------------------------------------------------------------------------------------------------------------
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")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -5.06412181e-01 8.58814622e-01 -7.73572769e-02
-5.21712831e-01 -3.76587775e-01 -7.65504650e-01
-6.86558391e-01 -3.47302596e-01 6.38763244e-01
Translation vector = -1.22467264e+00 2.47846010e+00 1.49231929e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = -5.9231380927
V(Q*r_1,...,Q*r_N) = -5.9231380927
V(r_1,...,r_N) = -5.9231380927
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 9.10417675e-02 -4.22897284e-01 -1.85539000e-01 | 9.10417675e-02 -4.22897284e-01 -1.85539000e-01
1 1.21890793e+00 3.01205889e+00 -2.05025267e-02 | 1.21890793e+00 3.01205889e+00 -2.05025267e-02
2 4.01435654e-01 -3.46366219e-01 2.75651084e-01 | 4.01435654e-01 -3.46366219e-01 2.75651084e-01
3 6.15618955e-01 -7.08204575e-02 -3.23213541e-01 | 6.15618955e-01 -7.08204575e-02 -3.23213541e-01
4 -3.02902285e-01 -5.13413360e-01 8.61050135e-02 | -3.02902285e-01 -5.13413360e-01 8.61050135e-02
5 1.47016459e+00 1.12196197e+00 -4.84954700e-01 | 1.47016459e+00 1.12196197e+00 -4.84954700e-01
6 2.49123187e-02 -3.53839955e-01 5.89103579e-01 | 2.49123187e-02 -3.53839955e-01 5.89103579e-01
7 -1.48493292e-01 2.54759149e-01 5.87965847e-01 | -1.48493292e-01 2.54759149e-01 5.87965847e-01
8 8.89402682e-02 -2.11921692e-01 -4.88710842e-01 | 8.89402682e-02 -2.11921692e-01 -4.88710842e-01
9 2.94126520e-01 2.20806689e-01 -2.97845157e-01 | 2.94126520e-01 2.20806689e-01 -2.97845157e-01
10 -2.05162383e+00 -1.09046874e+00 8.11648986e-01 | -2.05162383e+00 -1.09046874e+00 8.11648986e-01
11 3.62737975e-01 5.04024763e-01 -3.90634561e-02 | 3.62737975e-01 5.04024763e-01 -3.90634561e-02
12 -3.37513357e-01 -2.49877166e-01 -4.72459667e-01 | -3.37513357e-01 -2.49877166e-01 -4.72459667e-01
13 -3.67997920e-01 3.81207207e-01 -2.57925299e-01 | -3.67997920e-01 3.81207207e-01 -2.57925299e-01
14 -1.27284451e+00 -2.80747057e+00 1.78254232e-01 | -1.27284451e+00 -2.80747057e+00 1.78254232e-01
15 -8.65107855e-02 5.72256782e-01 4.14854465e-02 | -8.65107855e-02 5.72256782e-01 4.14854465e-02
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MONOATOMIC STRUCTURE -- Species = Zr (Configuration in file "config-Zr.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = 2.05112553e-01 1.41456626e-01 9.68462113e-01
-9.72456052e-01 1.41388122e-01 1.85306843e-01
-1.10716158e-01 -9.79795602e-01 1.66560830e-01
Translation vector = -6.46909696e-01 1.25389060e-01 -3.07170797e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 3640.39698685
V(Q*r_1,...,Q*r_N) = 3640.39698685
V(r_1,...,r_N) = 3640.39698685
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -4.09514542e+02 1.87599000e+02 4.55133286e+02 | -4.09514542e+02 1.87599000e+02 4.55133286e+02
1 7.56754977e+02 4.20538717e+01 4.36174287e+03 | 7.56754977e+02 4.20538717e+01 4.36174287e+03
2 -4.79323253e+02 -5.96574383e+01 3.81588007e+02 | -4.79323253e+02 -5.96574383e+01 3.81588007e+02
3 -4.52379202e+02 -2.13778298e+03 -1.07660564e+02 | -4.52379202e+02 -2.13778298e+03 -1.07660564e+02
4 -2.15106704e+03 2.29088933e+03 -1.66669365e+03 | -2.15106704e+03 2.29088933e+03 -1.66669365e+03
5 -3.14652000e+02 3.23502917e+01 -6.24941667e+02 | -3.14652000e+02 3.23502917e+01 -6.24941667e+02
6 -1.48867146e+03 -1.87355035e+03 -2.70508555e+03 | -1.48867146e+03 -1.87355035e+03 -2.70508555e+03
7 -4.64090831e+02 -4.10868663e+02 -6.12807589e+02 | -4.64090831e+02 -4.10868663e+02 -6.12807589e+02
8 -8.49323291e+02 5.11894524e+02 1.16921769e+03 | -8.49323291e+02 5.11894524e+02 1.16921769e+03
9 1.68434065e+03 2.82932273e+02 -1.79496635e+02 | 1.68434065e+03 2.82932273e+02 -1.79496635e+02
10 2.35678275e+02 -3.02901149e+02 1.64773807e+03 | 2.35678275e+02 -3.02901149e+02 1.64773807e+03
11 1.57454305e+02 -8.16114350e+01 2.60463754e+01 | 1.57454305e+02 -8.16114350e+01 2.60463754e+01
12 3.02464654e+02 8.66358189e+02 -4.49623379e+02 | 3.02464654e+02 8.66358189e+02 -4.49623379e+02
13 7.37255485e+02 4.71211237e+02 -3.56966227e+02 | 7.37255485e+02 4.71211237e+02 -3.56966227e+02
14 2.18213707e+03 1.94665953e+02 -1.32098724e+03 | 2.18213707e+03 1.94665953e+02 -1.32098724e+03
15 5.52936191e+02 -1.35826523e+01 -1.72037945e+01 | 5.52936191e+02 -1.35826523e+01 -1.72037945e+01
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
MIXED STRUCTURE -- Species = Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZr.xyz")
------------------------------------------------------------------------------------------------------------------------
Rotation matrix = -8.58006751e-01 5.13159806e-01 -2.21681827e-02
4.88206416e-01 8.01351640e-01 -3.45673321e-01
-1.59621145e-01 -3.07412692e-01 -9.38093027e-01
Translation vector = -2.57537824e+00 -1.47654098e+00 1.02803603e+00
Energy requirement:
V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy,
Q is a rotation, and c is a translation vector.
V(Q*r_1+c,...,Q*r_N+c) = 42036.5269285
V(Q*r_1,...,Q*r_N) = 42036.5269285
V(r_1,...,r_N) = 42036.5269285
Forces requirement:
f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force
on atom i, Q is a rotation matrix, and c is a translation vector.
i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N)
------------------------------------------------------------------------------------------------------------------------
0 -1.73867984e+00 8.88172027e-01 5.34528521e+00 | -1.73867984e+00 8.88172027e-01 5.34528521e+00
1 7.38520133e+02 3.78406484e+02 5.97071506e+02 | 7.38520133e+02 3.78406484e+02 5.97071506e+02
2 -7.13118136e+01 1.68000233e+01 1.03873662e+02 | -7.13118136e+01 1.68000233e+01 1.03873662e+02
3 -2.73720744e+03 2.87664322e+03 1.62571247e+03 | -2.73720744e+03 2.87664322e+03 1.62571247e+03
4 -5.84311151e+01 -7.56536953e+01 1.66952589e+02 | -5.84311151e+01 -7.56536953e+01 1.66952589e+02
5 -7.47534032e+01 -1.36104855e+02 -1.16884208e+02 | -7.47534032e+01 -1.36104855e+02 -1.16884208e+02
6 -1.36253496e+02 -1.29177276e+01 1.15466847e+02 | -1.36253496e+02 -1.29177276e+01 1.15466847e+02
7 -6.39469815e+00 -1.34576359e+00 -2.68842190e+00 | -6.39469815e+00 -1.34576359e+00 -2.68842190e+00
8 3.22556023e+03 -1.28469656e+04 9.24362451e+03 | 3.22556023e+03 -1.28469656e+04 9.24362451e+03
9 -1.66346207e+03 1.08315400e+04 -8.85946783e+03 | -1.66346207e+03 1.08315400e+04 -8.85946783e+03
10 1.32008631e+02 -3.06047185e+03 3.77575734e+03 | 1.32008631e+02 -3.06047185e+03 3.77575734e+03
11 -1.58814746e+03 3.84908348e+03 -3.44923903e+03 | -1.58814746e+03 3.84908348e+03 -3.44923903e+03
12 -8.42536880e+01 1.45675863e+02 2.52163191e+02 | -8.42536880e+01 1.45675863e+02 2.52163191e+02
13 3.18378414e+02 -1.94842843e+02 4.42658241e+02 | 3.18378414e+02 -1.94842843e+02 4.42658241e+02
14 1.53469603e+01 6.52153840e+01 2.53426813e+02 | 1.53469603e+01 6.52153840e+01 2.53426813e+02
15 -1.51611410e+02 1.18599942e+02 -1.60390328e+02 | -1.51611410e+02 1.18599942e+02 -1.60390328e+02
16 1.65083701e+01 -1.72471658e+01 2.34725565e+01 | 1.65083701e+01 -1.72471658e+01 2.34725565e+01
17 8.55297030e+02 1.65931490e+03 8.07104536e+02 | 8.55297030e+02 1.65931490e+03 8.07104536e+02
18 4.81026524e+02 2.25736357e+03 8.54544676e+02 | 4.81026524e+02 2.25736357e+03 8.54544676e+02
19 1.88893119e+03 -4.09639444e+02 -1.57847432e+03 | 1.88893119e+03 -4.09639444e+02 -1.57847432e+03
20 -1.99044270e+03 3.98261541e+02 1.51122492e+03 | -1.99044270e+03 3.98261541e+02 1.51122492e+03
21 8.55671743e+01 -2.77846864e+02 -7.39388241e+01 | 8.55671743e+01 -2.77846864e+02 -7.39388241e+01
22 1.42811222e+01 -2.03306806e+01 3.78967378e+01 | 1.42811222e+01 -2.03306806e+01 3.78967378e+01
23 -2.00125181e+02 -5.63709820e+01 -5.23380669e+01 | -2.00125181e+02 -5.63709820e+01 -5.23380669e+01
24 4.13772767e+01 2.68203140e+01 1.58148368e+01 | 4.13772767e+01 2.68203140e+01 1.58148368e+01
25 5.60500950e+01 -4.68288007e-01 2.71107915e+01 | 5.60500950e+01 -4.68288007e-01 2.71107915e+01
26 3.29518089e+02 -2.52835266e+02 2.51948936e+02 | 3.29518089e+02 -2.52835266e+02 2.51948936e+02
27 7.49658853e+01 2.06416130e+02 -2.54196861e+02 | 7.49658853e+01 2.06416130e+02 -2.54196861e+02
28 -2.82868692e+02 3.32817422e+02 2.91353660e+02 | -2.82868692e+02 3.32817422e+02 2.91353660e+02
29 -2.68795347e+01 9.87327205e+01 -1.67072409e+02 | -2.68795347e+01 9.87327205e+01 -1.67072409e+02
30 4.38447265e+01 2.46281181e+02 2.58594589e+02 | 4.38447265e+01 2.46281181e+02 2.58594589e+02
31 -5.35297820e+02 1.14167773e+03 3.19459717e+02 | -5.35297820e+02 1.14167773e+03 3.19459717e+02
32 5.83341097e+02 -4.97615987e+02 1.14573470e+02 | 5.83341097e+02 -4.97615987e+02 1.14573470e+02
33 1.15771768e+03 -1.77270036e+02 1.07387255e+03 | 1.15771768e+03 -1.77270036e+02 1.07387255e+03
34 -4.22024382e+02 -3.60720445e+03 1.99375456e+02 | -4.22024382e+02 -3.60720445e+03 1.99375456e+02
35 -4.91661757e+02 9.86969177e+02 -4.41950437e+02 | -4.91661757e+02 9.86969177e+02 -4.41950437e+02
36 -4.30932875e+02 -1.84038752e+02 -9.34439589e+01 | -4.30932875e+02 -1.84038752e+02 -9.34439589e+01
37 -1.58615657e+02 -3.43808551e+02 -4.06852825e+01 | -1.58615657e+02 -3.43808551e+02 -4.06852825e+01
38 1.28885581e+00 -2.13801145e+01 1.80497042e+01 | 1.28885581e+00 -2.13801145e+01 1.80497042e+01
39 -2.29082003e+01 1.06946938e+01 -3.76910086e+01 | -2.29082003e+01 1.06946938e+01 -3.76910086e+01
40 2.06693665e+01 -1.02713949e+02 -7.88359096e+01 | 2.06693665e+01 -1.02713949e+02 -7.88359096e+01
41 -8.51739620e+01 -6.72326917e+01 -2.86094890e+01 | -8.51739620e+01 -6.72326917e+01 -2.86094890e+01
42 1.82592591e+03 -2.94029259e+02 -1.72586577e+03 | 1.82592591e+03 -2.94029259e+02 -1.72586577e+03
43 -2.25659213e-01 -2.90731921e+00 1.43471609e+00 | -2.25659213e-01 -2.90731921e+00 1.43471609e+00
44 8.93846205e+01 8.95739856e+00 -2.42167021e+01 | 8.93846205e+01 8.95739856e+00 -2.42167021e+01
45 -1.77745503e-02 6.43979302e-02 5.06857592e-02 | -1.77745503e-02 6.43979302e-02 5.06857592e-02
46 -1.70560316e+02 3.25908499e+02 -9.28456240e+01 | -1.70560316e+02 3.25908499e+02 -9.28456240e+01
47 1.22576354e+01 -2.58079335e+00 -9.28009536e-01 | 1.22576354e+01 -2.58079335e+00 -9.28009536e-01
48 7.59050696e+02 -2.03352560e+03 4.65963772e+00 | 7.59050696e+02 -2.03352560e+03 4.65963772e+00
49 3.54228897e+01 5.69456473e+02 -4.56488641e+02 | 3.54228897e+01 5.69456473e+02 -4.56488641e+02
50 -1.01838583e+03 -1.20453671e+02 -7.53550956e+02 | -1.01838583e+03 -1.20453671e+02 -7.53550956e+02
51 -2.56665406e+01 7.71980543e+01 -1.15634815e+02 | -2.56665406e+01 7.71980543e+01 -1.15634815e+02
52 -1.89111053e+02 3.13905670e+01 -5.33234452e+01 | -1.89111053e+02 3.13905670e+01 -5.33234452e+01
53 -5.58538351e+00 1.00452055e+03 4.56755649e+02 | -5.58538351e+00 1.00452055e+03 4.56755649e+02
54 -1.29409090e+02 2.74278164e+02 -4.20346982e+02 | -1.29409090e+02 2.74278164e+02 -4.20346982e+02
55 -6.33228036e+01 2.60591123e+02 1.90040580e+02 | -6.33228036e+01 2.60591123e+02 1.90040580e+02
56 -2.43434647e-01 2.66088561e-02 -3.82374472e-02 | -2.43434647e-01 2.66088561e-02 -3.82374472e-02
57 -2.97769411e-02 -1.82480544e+01 -5.35712992e+01 | -2.97769411e-02 -1.82480544e+01 -5.35712992e+01
58 -1.98834046e+01 -1.27323152e+02 -3.96587295e+01 | -1.98834046e+01 -1.27323152e+02 -3.96587295e+01
59 1.75294821e+02 1.21243415e+02 1.64793464e+02 | 1.75294821e+02 1.21243415e+02 1.64793464e+02
60 1.66383226e-01 -1.68420405e+00 -4.67386073e-02 | 1.66383226e-01 -1.68420405e+00 -4.67386073e-02
61 -1.74867417e+01 1.78864613e+01 -2.60973230e+01 | -1.74867417e+01 1.78864613e+01 -2.60973230e+01
62 6.31083206e+02 -1.10057451e+03 -2.18355095e+02 | 6.31083206e+02 -1.10057451e+03 -2.18355095e+02
63 -7.06104326e+01 1.76903970e+02 -2.51711053e+02 | -7.06104326e+01 1.76903970e+02 -2.51711053e+02
64 4.63156162e+01 -3.39636618e+01 3.42099118e+00 | 4.63156162e+01 -3.39636618e+01 3.42099118e+00
65 8.85325087e+02 -1.34955280e+03 -7.48982787e+02 | 8.85325087e+02 -1.34955280e+03 -7.48982787e+02
66 -1.53465517e+03 -1.85401942e+03 3.67771035e+02 | -1.53465517e+03 -1.85401942e+03 3.67771035e+02
67 -1.40143189e+01 1.71879342e+01 5.12122204e+01 | -1.40143189e+01 1.71879342e+01 5.12122204e+01
68 -3.49078351e+02 -2.43179684e+02 -1.23813586e+02 | -3.49078351e+02 -2.43179684e+02 -1.23813586e+02
69 1.36109190e+03 4.88808231e+01 -4.88174071e+02 | 1.36109190e+03 4.88808231e+01 -4.88174071e+02
70 -1.48274503e+03 2.79290740e+02 9.69417342e+02 | -1.48274503e+03 2.79290740e+02 9.69417342e+02
71 -1.77070095e+02 8.90151387e+01 5.08232106e+01 | -1.77070095e+02 8.90151387e+01 5.08232106e+01
72 -6.09237879e+00 3.41260253e+00 -8.81046095e-01 | -6.09237879e+00 3.41260253e+00 -8.81046095e-01
73 -1.60707364e+02 -3.89843293e+01 2.41191534e+01 | -1.60707364e+02 -3.89843293e+01 2.41191534e+01
74 1.63862100e+01 2.13024801e+03 -7.38950927e+02 | 1.63862100e+01 2.13024801e+03 -7.38950927e+02
75 2.80892909e+00 -1.02335105e+00 -4.65582994e+00 | 2.80892909e+00 -1.02335105e+00 -4.65582994e+00
76 2.75257913e+02 2.27258175e+02 -2.16557808e+02 | 2.75257913e+02 2.27258175e+02 -2.16557808e+02
77 2.60318594e+01 -2.55791369e+01 -6.42480102e+00 | 2.60318594e+01 -2.55791369e+01 -6.42480102e+00
78 6.38745401e+01 -4.41730247e+00 2.71752936e+02 | 6.38745401e+01 -4.41730247e+00 2.71752936e+02
79 -9.58735416e+03 -4.37956156e+03 -5.23793688e+03 | -9.58735416e+03 -4.37956156e+03 -5.23793688e+03
80 2.36033835e+02 3.26270367e+01 3.19756870e+01 | 2.36033835e+02 3.26270367e+01 3.19756870e+01
81 -1.52908278e+02 2.03457383e+01 2.66030246e+02 | -1.52908278e+02 2.03457383e+01 2.66030246e+02
82 2.41043538e+00 9.50735935e-01 1.17106937e-01 | 2.41043538e+00 9.50735935e-01 1.17106937e-01
83 -2.03375686e+03 -8.01825773e+03 2.02638911e+03 | -2.03375686e+03 -8.01825773e+03 2.02638911e+03
84 -1.54263496e+03 -7.53675699e+02 1.86501667e+03 | -1.54263496e+03 -7.53675699e+02 1.86501667e+03
85 -1.95413635e+02 1.47006787e+02 -2.71501886e+02 | -1.95413635e+02 1.47006787e+02 -2.71501886e+02
86 8.74704118e+03 3.50041488e+03 6.26777262e+03 | 8.74704118e+03 3.50041488e+03 6.26777262e+03
87 -1.51317182e+04 -4.70411295e+03 -6.23182902e+03 | -1.51317182e+04 -4.70411295e+03 -6.23182902e+03
88 1.33676566e+02 -1.14932675e+01 -1.02954547e+02 | 1.33676566e+02 -1.14932675e+01 -1.02954547e+02
89 -9.62855325e+00 3.72704236e+02 8.27576605e+01 | -9.62855325e+00 3.72704236e+02 8.27576605e+01
90 5.34372956e+03 -6.45678046e+03 1.12930034e+04 | 5.34372956e+03 -6.45678046e+03 1.12930034e+04
91 2.31145200e+03 7.59132671e+03 -9.54753777e+03 | 2.31145200e+03 7.59132671e+03 -9.54753777e+03
92 -2.81891120e+03 1.89799934e+03 1.09338590e+03 | -2.81891120e+03 1.89799934e+03 1.09338590e+03
93 -1.98115134e+02 3.82472299e+02 -2.61294285e+02 | -1.98115134e+02 3.82472299e+02 -2.61294285e+02
94 1.28186150e+04 2.31231101e+03 7.88018843e+03 | 1.28186150e+04 2.31231101e+03 7.88018843e+03
95 2.24971220e+03 3.36673274e+03 -2.55718604e+03 | 2.24971220e+03 3.36673274e+03 -2.55718604e+03
96 -8.22700735e+00 8.12814273e+00 1.38916985e-01 | -8.22700735e+00 8.12814273e+00 1.38916985e-01
97 1.79040721e+01 -1.34186038e+01 6.23553096e+00 | 1.79040721e+01 -1.34186038e+01 6.23553096e+00
98 1.52899830e+02 -4.79160404e+02 5.56116874e+02 | 1.52899830e+02 -4.79160404e+02 5.56116874e+02
99 -9.04087254e+02 -2.00409149e+02 -1.00126882e+03 | -9.04087254e+02 -2.00409149e+02 -1.00126882e+03
100 1.20314567e+02 -5.76015750e+02 -1.46874301e+02 | 1.20314567e+02 -5.76015750e+02 -1.46874301e+02
101 3.44468119e+02 -2.21000450e+02 -2.07907584e+02 | 3.44468119e+02 -2.21000450e+02 -2.07907584e+02
102 1.06173142e+03 -2.86588332e+03 4.50710010e+03 | 1.06173142e+03 -2.86588332e+03 4.50710010e+03
103 -1.89796475e+03 2.62412289e+03 -4.66284834e+03 | -1.89796475e+03 2.62412289e+03 -4.66284834e+03
104 4.47414451e+03 -8.85760392e+03 1.11513137e+04 | 4.47414451e+03 -8.85760392e+03 1.11513137e+04
105 1.70068485e+04 -2.56760248e+04 -3.11464482e+04 | 1.70068485e+04 -2.56760248e+04 -3.11464482e+04
106 -1.73493948e+04 -2.02270222e+03 1.65178672e+04 | -1.73493948e+04 -2.02270222e+03 1.65178672e+04
107 -8.09015728e+03 -2.63353619e+03 -5.71308440e+03 | -8.09015728e+03 -2.63353619e+03 -5.71308440e+03
108 -1.18712361e+02 2.04719783e+02 6.26111885e+01 | -1.18712361e+02 2.04719783e+02 6.26111885e+01
109 1.05568475e+01 -4.15592539e+00 -2.78603563e+00 | 1.05568475e+01 -4.15592539e+00 -2.78603563e+00
110 4.36154076e+02 3.68248033e+02 -1.73004421e+02 | 4.36154076e+02 3.68248033e+02 -1.73004421e+02
111 -1.26437666e+03 -1.78786688e+03 3.55969418e+02 | -1.26437666e+03 -1.78786688e+03 3.55969418e+02
112 5.53430075e+03 2.33246460e+03 2.31464372e+03 | 5.53430075e+03 2.33246460e+03 2.31464372e+03
113 -3.66961215e+02 5.44222099e+01 -8.86705797e+02 | -3.66961215e+02 5.44222099e+01 -8.86705797e+02
114 -6.26870654e+01 3.37727166e+04 6.65589902e+03 | -6.26870654e+01 3.37727166e+04 6.65589902e+03
115 -4.42064880e+02 -6.85723047e+01 -1.42326389e+03 | -4.42064880e+02 -6.85723047e+01 -1.42326389e+03
116 -8.91509234e+02 2.25538782e+03 3.82525693e+02 | -8.91509234e+02 2.25538782e+03 3.82525693e+02
117 3.35536378e+01 -1.05173825e+01 -9.92719122e+00 | 3.35536378e+01 -1.05173825e+01 -9.92719122e+00
118 7.75878988e+02 -1.07513541e+02 -9.32395107e+00 | 7.75878988e+02 -1.07513541e+02 -9.32395107e+00
119 8.79583760e+02 1.75473540e+03 -1.06200816e+03 | 8.79583760e+02 1.75473540e+03 -1.06200816e+03
120 1.96435034e+03 -8.22712449e+02 5.04935728e+02 | 1.96435034e+03 -8.22712449e+02 5.04935728e+02
121 -8.99849799e+01 5.05591265e+02 -5.33883866e+02 | -8.99849799e+01 5.05591265e+02 -5.33883866e+02
122 -4.23292276e+02 6.74062944e+02 -5.73681382e+01 | -4.23292276e+02 6.74062944e+02 -5.73681382e+01
123 -3.61446346e-01 -1.93507811e-02 9.64832921e-01 | -3.61446346e-01 -1.93507811e-02 9.64832921e-01
124 -7.26942888e+02 4.80611750e+03 -5.51547864e+03 | -7.26942888e+02 4.80611750e+03 -5.51547864e+03
125 -2.35609927e+00 -5.60234805e-01 5.14566428e+00 | -2.35609927e+00 -5.60234805e-01 5.14566428e+00
126 2.22821602e+01 -5.48765788e+00 -1.65638047e+01 | 2.22821602e+01 -5.48765788e+00 -1.65638047e+01
127 1.39876870e+00 -4.13572079e+00 5.20699673e+00 | 1.39876870e+00 -4.13572079e+00 5.20699673e+00
------------------------------------------------------------------------------------------------------------------------
PASS: Energies and forces are the same to within a relative error of 1e-08
------------------------------------------------------------------------------------------------------------------------
========================================================================================================================
To pass this verification check the model must be invariant with respect to
rigid-body motion (translation and rotation) for all configurations
it was able to compute.
Grade: P
Comment: Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.