Input 07-symmetrization_lda.01-spg2_sym.inp

Commits > Commit 224605379ecf56495eac19edf712806ff1f57d89 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Space group 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
S1 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
S2 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -7.808382830000000e+00 -7.808382830000000e+00 3.900000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -6.545369560000000e+00 -6.545369559999999e+00 3.270000000000000e-07 -8.881784197001252e-16 PASS
Eigenvalues sum -1.007980660000000e+00 -1.007980660000000e+00 5.040000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 9.055317100000000e-01 9.055317100000000e-01 4.530000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.792407440000000e+00 -1.792407440000000e+00 8.959999999999999e-08 0.000000000000000e+00 PASS
Correlation energy -3.532439100000000e-01 -3.532439100000000e-01 1.770000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.571863220000000e+00 2.571863220000000e+00 1.290000000000000e-07 0.000000000000000e+00 PASS
External energy -2.594756790000000e+00 -2.594756790000000e+00 1.300000000000000e-07 0.000000000000000e+00 PASS
Force 1 (x) -8.903416169999999e-03 -8.903416165000001e-03 5.500000000000000e-12 -4.999998678978379e-12 PASS
Force 1 (y) -5.646164720000000e-03 -5.646164720000000e-03 2.820000000000000e-10 0.000000000000000e+00 PASS
Force 1 (z) -7.468828790000000e-03 -7.468828800000001e-03 3.730000000000000e-10 1.000000082740371e-11 PASS
Force 2 (x) 8.903416169999999e-03 8.903416165000001e-03 5.500000000000000e-12 4.999998678978379e-12 PASS
Force 2 (y) 5.646164720000000e-03 5.646164720000000e-03 2.820000000000000e-10 0.000000000000000e+00 PASS
Force 2 (z) 7.468828790000000e-03 7.468828800000001e-03 3.730000000000000e-10 -1.000000082740371e-11 PASS
Partial charge 1 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Density value 1 3.664425069353400e-02 3.664425069592220e-02 5.310000000000000e-12 -2.388200748271174e-12 PASS
Density value 2 3.664425069353400e-02 3.664425069592220e-02 5.310000000000000e-12 -2.388200748271174e-12 PASS
Bader value 1 -4.649300901198540e-03 -4.649300905188771e-03 8.989999999999999e-12 3.990230888761825e-12 PASS
Bader value 2 -4.649300901198550e-03 -4.649300905173080e-03 8.979999999999999e-12 3.974529906580759e-12 PASS
Eigenvalue [ k=1, n=1 ] -3.259710000000000e-01 -3.259710000000000e-01 1.630000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=2 ] -8.623400000000001e-02 -8.623400000000001e-02 4.310000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=3 ] -1.338200000000000e-02 -1.338200000000000e-02 6.690000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=4 ] 3.052100000000000e-02 3.052100000000000e-02 1.530000000000000e-06 0.000000000000000e+00 PASS
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