Input 08-symmetrization_mgga.01-spg3_sym.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_mpi_min

Matches

Name Value Reference Precision Difference Status
Total energy -5.804644840000000e+00 -5.804643880000000e+00 2.900000000000000e-07 -9.599999994946984e-07 FAIL
Ion-ion energy -5.328298460000000e+00 -5.328298460000001e+00 2.660000000000000e-07 8.881784197001252e-16 PASS
Eigenvalues sum -1.809342260000000e+00 -1.809341300000000e+00 9.050000000000000e-07 -9.599999999387876e-07 FAIL
Hartree energy 1.724838750000000e+00 1.724838810000000e+00 8.620000000000000e-08 -6.000000007944095e-08 PASS
Exchange energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Correlation energy -3.623334000000000e-01 -3.623334000000000e-01 1.810000000000000e-06 0.000000000000000e+00 PASS
Kinetic energy 2.946614540000000e+00 2.946614630000000e+00 1.470000000000000e-07 -8.999999989711682e-08 PASS
External energy -4.785465510000000e+00 -4.785465620000000e+00 2.390000000000000e-07 1.100000002196566e-07 PASS
Force 1 (x) 2.129318750000000e-01 2.798777520000000e-01 7.360000000000000e-02 -6.694587699999999e-02 PASS
Force 1 (y) -1.941883750000000e-10 -5.800183630000000e-11 6.140000000000000e-15 -1.361865387000000e-10 FAIL
Force 1 (z) 1.265742590000000e-01 9.540883360000001e-02 3.430000000000000e-02 3.116542539999999e-02 PASS
Force 2 (x) -2.129318750000000e-01 -2.798777520000000e-01 7.360000000000000e-02 6.694587699999999e-02 PASS
Force 2 (y) 1.941883750000000e-10 5.800183630000000e-11 6.140000000000000e-15 1.361865387000000e-10 FAIL
Force 2 (z) -1.265742590000000e-01 -9.540883360000001e-02 3.430000000000000e-02 -3.116542539999999e-02 PASS
Partial charge 1 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Partial charge 2 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Density value 1 4.133911698376680e-02 4.133911120244441e-02 1.270000000000000e-13 5.781322393039190e-09 FAIL
Density value 2 4.921799199599950e-02 4.921800000000000e-02 2.460000000000000e-05 -8.004000504047148e-09 PASS
Bader value 1 -3.601190751430570e-02 -3.601189489308860e-02 6.140000000000000e-13 -1.262121709921793e-08 FAIL
Bader value 2 -5.937999980025050e-02 -5.938005341481400e-02 7.620000000000000e-13 5.361456350411187e-08 FAIL
Eigenvalue [ k=1, n=1 ] -4.457500000000000e-01 -4.457530000000000e-01 2.230000000000000e-05 3.000000000030756e-06 PASS
Eigenvalue [ k=1, n=2 ] -1.550500000000000e-01 -1.550520000000000e-01 7.750000000000000e-06 2.000000000002000e-06 PASS
Eigenvalue [ k=1, n=3 ] -1.350800000000000e-01 -1.350810000000000e-01 6.750000000000000e-06 1.000000000001000e-06 PASS
Eigenvalue [ k=1, n=4 ] -1.071060000000000e-01 -1.071070000000000e-01 5.360000000000000e-06 9.999999999871223e-07 PASS
Compare to other inputs