Input 07-symmetrization_lda.03-spg75_sym.inp

Commits > Commit fa579c158b779976d5f0fa5d04f6d011c21f022f > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Total energy -2.103109770000000e+00 -2.103109770000000e+00 1.050000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -1.485095700000000e-01 -1.485095700000000e-01 7.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.303790230000000e+00 -1.303790230000000e+00 6.520000000000000e-08 2.220446049250313e-16 PASS
Hartree energy 1.003447220000000e+00 1.003447220000000e+00 5.020000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -9.784440700000000e-01 -9.784440700000000e-01 4.890000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.808169600000000e-01 -1.808169600000000e-01 9.040000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.765725810000000e+00 1.765725810000000e+00 8.830000000000000e-08 -2.220446049250313e-16 PASS
External energy -3.564512230000000e+00 -3.564512230000000e+00 1.780000000000000e-07 0.000000000000000e+00 PASS
Force 1 (x) 3.876341610000000e-03 3.876341610000000e-03 1.940000000000000e-10 0.000000000000000e+00 PASS
Force 1 (y) 3.388581510000000e-03 3.388581510000000e-03 1.690000000000000e-10 0.000000000000000e+00 PASS
Force 1 (z) 5.692613330000000e-15 5.738390460000000e-15 5.320000000000000e-17 -4.577713000000025e-17 PASS
Force 2 (x) -3.388581510000000e-03 -3.388581510000000e-03 1.690000000000000e-10 0.000000000000000e+00 PASS
Force 2 (y) 3.876341610000000e-03 3.876341610000000e-03 1.940000000000000e-10 0.000000000000000e+00 PASS
Force 2 (z) 6.492281490000000e-16 6.720054075000000e-16 3.040000000000000e-15 -2.277725849999997e-17 PASS
Eigenvalue [ k=1, n=1 ] -4.829550000000000e-01 -4.829460000000000e-01 2.410000000000000e-05 -9.000000000036756e-06 PASS
Eigenvalue [ k=1, n=2 ] -1.145760000000000e-01 -1.145760000000000e-01 5.730000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=3 ] -1.145760000000000e-01 -1.145760000000000e-01 5.730000000000000e-06 0.000000000000000e+00 PASS
Partial charge 1 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Partial charge 2 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Density value 1 2.130263477465330e-02 2.130263477467620e-02 3.920000000000000e-14 -2.289834988289385e-14 PASS
Density value 2 3.142732086250270e-02 3.142732086249560e-02 1.160000000000000e-13 7.098488463697095e-15 PASS
Bader value 1 4.403399221295350e-02 4.403399221249041e-02 2.210000000000000e-12 4.630948402528645e-13 PASS
Bader value 2 7.473474383209720e-02 7.473474383232720e-02 1.020000000000000e-12 -2.299965773389090e-13 PASS
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