Input 08-symmetrization_mgga.01-spg3_sym.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run intel_mpi_omp_autotools: [intel2022a-mpi]

Matches

Name Value Reference Precision Difference Status
Total energy -5.804644230000000e+00 -5.804644230000000e+00 2.900000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -5.328298460000000e+00 -5.328298460000001e+00 2.660000000000000e-07 8.881784197001252e-16 PASS
Eigenvalues sum -1.809341760000000e+00 -1.809341760000000e+00 9.050000000000000e-08 2.220446049250313e-16 PASS
Hartree energy 1.724838610000000e+00 1.724838610000000e+00 8.620000000000000e-08 0.000000000000000e+00 PASS
Exchange energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Correlation energy -3.623333900000000e-01 -3.623333900000000e-01 1.810000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.946614480000000e+00 2.946614480000000e+00 1.470000000000000e-07 0.000000000000000e+00 PASS
External energy -4.785465320000000e+00 -4.785465320000000e+00 2.390000000000000e-07 0.000000000000000e+00 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 4.133911539029680e-02 4.133911539029241e-02 5.830000000000000e-15 4.392319841173276e-15 PASS
Density value 2 4.921799593557890e-02 4.921799593557490e-02 5.610000000000000e-15 3.996802888650564e-15 PASS
Bader value 1 -3.601191962059460e-02 -3.601191962058630e-02 2.170000000000000e-14 -8.298917109073045e-15 PASS
Bader value 2 -5.938003030685280e-02 -5.938003030683320e-02 2.880000000000000e-14 -1.960237527853792e-14 PASS
Eigenvalue [ k=1, n=1 ] -4.457500000000000e-01 -4.457500000000000e-01 2.230000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=2 ] -1.550500000000000e-01 -1.550500000000000e-01 7.750000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=3 ] -1.350800000000000e-01 -1.350800000000000e-01 6.750000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=4 ] -1.071060000000000e-01 -1.071060000000000e-01 5.360000000000000e-06 0.000000000000000e+00 PASS
Force 1 (x) 2.129318900000000e-01 2.129318900000000e-01 1.060000000000000e-07 0.000000000000000e+00 PASS
Force 1 (y) -6.961550240000000e-11 -6.961458850000000e-11 3.610000000000000e-15 -9.139000000008813e-16 PASS
Force 1 (z) 1.265742920000000e-01 1.265742920000000e-01 6.330000000000000e-09 0.000000000000000e+00 PASS
Force 2 (x) -2.129318900000000e-01 -2.129318900000000e-01 1.060000000000000e-07 0.000000000000000e+00 PASS
Force 2 (y) 6.961550240000000e-11 6.961458850000000e-11 3.610000000000000e-15 9.139000000008813e-16 PASS
Force 2 (z) -1.265742920000000e-01 -1.265742920000000e-01 6.330000000000000e-09 0.000000000000000e+00 PASS
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