Input 07-symmetrization_lda.03-spg75_sym.inp

Commits > Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 > Run intel_omp_autotools: [intel2022a-serial]

Matches

Name Value Reference Precision Difference Status
Total energy -2.103110710000000e+00 -2.103110710000000e+00 2.100000000000000e-14 -4.440892098500626e-16 PASS
Ion-ion energy -1.485095700000000e-01 -1.485095700000000e-01 7.430000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -1.303790820000000e+00 -1.303790820000000e+00 6.520000000000000e-08 2.220446049250313e-16 PASS
Hartree energy 1.003447630000000e+00 1.003447630000000e+00 5.020000000000000e-08 -2.220446049250313e-16 PASS
Exchange energy -9.784442100000000e-01 -9.784441400000000e-01 4.890000000000000e-07 -7.000000001866624e-08 PASS
Correlation energy -1.808169800000000e-01 -1.808169700000000e-01 9.040000000000000e-08 -9.999999994736442e-09 PASS
Kinetic energy 1.765726340000000e+00 1.765726340000000e+00 8.830000000000000e-08 0.000000000000000e+00 PASS
External energy -3.564513000000000e+00 -3.564512600000000e+00 1.780000000000000e-06 -3.999999997894577e-07 PASS
Eigenvalue [ k=1, n=1 ] -4.829560000000000e-01 -4.829550000000000e-01 2.410000000000000e-05 -9.999999999732445e-07 PASS
Eigenvalue [ k=1, n=2 ] -1.145770000000000e-01 -1.145760000000000e-01 5.730000000000000e-06 -1.000000000001000e-06 PASS
Eigenvalue [ k=1, n=3 ] -1.145770000000000e-01 -1.145760000000000e-01 5.730000000000000e-06 -1.000000000001000e-06 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 2.130263527377240e-02 2.130263527386200e-02 1.620000000000000e-13 -8.960193698115404e-14 PASS
Density value 2 3.142732610992610e-02 3.142732610979660e-02 1.420000000000000e-13 1.295005769286206e-13 PASS
Bader value 1 4.403400889484800e-02 4.403400000000000e-02 2.200000000000000e-05 8.894847997042987e-09 PASS
Bader value 2 7.473476983597860e-02 7.473476983618960e-02 1.240000000000000e-12 -2.109978858300110e-13 PASS
Force 1 (x) 3.876333380000000e-03 3.876333380000000e-03 1.940000000000000e-10 0.000000000000000e+00 PASS
Force 1 (y) 3.388574410000000e-03 3.388573300000000e-03 1.690000000000000e-09 1.109999999901468e-09 PASS
Force 1 (z) 5.404692240000000e-16 5.158752785000001e-16 4.170000000000000e-17 2.459394549999991e-17 PASS
Force 2 (x) -3.388574410000000e-03 -3.388573300000000e-03 1.690000000000000e-09 -1.109999999901468e-09 PASS
Force 2 (y) 3.876333380000000e-03 3.876333380000000e-03 1.940000000000000e-10 0.000000000000000e+00 PASS
Force 2 (z) 6.937581000000000e-17 6.172172920000000e-17 1.960000000000000e-17 7.654080799999995e-18 PASS
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