Input 07-mgga.04-br89_gs.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_mpi_min_autotools: [foss2022a-mpi]

Matches

Name Value Reference Precision Difference Status
Total k-points 2.700000000000000e+01 2.700000000000000e+01 4.480000000000000e-08 0.000000000000000e+00 PASS
Reduced k-points 2.700000000000000e+01 2.700000000000000e+01 4.480000000000000e-08 0.000000000000000e+00 PASS
Space group 2.270000000000000e+02 2.270000000000000e+02 4.480000000000000e-08 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 4.480000000000000e-08 0.000000000000000e+00 PASS
Total energy -4.672839925000000e+01 -4.672839923000000e+01 2.340000000000000e-07 -2.000000165480742e-08 PASS
Ion-ion energy -4.294217323000000e+01 -4.294217323000000e+01 2.150000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -4.444791560000000e+00 -4.444791430000000e+00 2.220000000000000e-07 -1.299999992099288e-07 PASS
Hartree energy 4.246899410000000e+00 4.246899510000000e+00 2.120000000000000e-07 -1.000000002804313e-07 PASS
Exchange energy -1.298520122000000e+01 -1.298520120000000e+01 6.490000000000001e-08 -2.000000165480742e-08 PASS
Correlation energy -1.784916760000000e+00 -1.784916760000000e+00 8.920000000000000e-08 -2.220446049250313e-16 PASS
Kinetic energy 3.507938625000000e+01 3.507938618000000e+01 1.750000000000000e-07 6.999999868639861e-08 PASS
External energy -2.834239371000000e+01 -2.834239360000000e+01 1.420000000000000e-06 -1.100000019960135e-07 PASS
Eigenvalue [ k=1, n=1 ] -2.667360000000000e-01 -2.667360000000000e-01 2.670000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=8 ] -5.273800000000000e-02 -5.273800000000000e-02 2.640000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=16 ] 4.073520000000000e-01 4.073550000000000e-01 2.040000000000000e-05 -3.000000000030756e-06 PASS
Eigenvalue [ k=1, n=17 ] 4.073520000000000e-01 4.073550000000000e-01 2.040000000000000e-05 -3.000000000030756e-06 PASS
Eigenvalue [ k=2, n=1 ] -4.401110000000000e-01 -4.401110000000000e-01 2.200000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=8 ] -1.043670000000000e-01 -1.043670000000000e-01 5.220000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=16 ] 3.824370000000000e-01 3.824370000000000e-01 1.910000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=17 ] 3.942300000000000e-01 3.942300000000000e-01 1.970000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=1 ] -4.048420000000000e-01 -4.048420000000000e-01 2.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=8 ] -8.280899999999999e-02 -8.280900000000001e-02 4.140000000000000e-05 1.387778780781446e-17 PASS
Eigenvalue [ k=8, n=16 ] 4.659170000000000e-01 4.659170000000000e-01 2.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=17 ] 4.815840000000000e-01 4.815840000000000e-01 2.410000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=1 ] -3.728130000000000e-01 -3.728130000000000e-01 1.860000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=8 ] 3.236000000000000e-03 3.236000000000000e-03 1.620000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=16 ] 4.843900000000000e-01 4.843900000000000e-01 2.420000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=17 ] 4.843900000000000e-01 4.843900000000000e-01 2.420000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs