Input 07-mgga.04-br89_gs.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_mpi_opt

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 -4.672839929000000e+01 -4.672839925000000e+01 2.340000000000000e-07 -3.999999620418748e-08 PASS
Ion-ion energy -4.294217323000000e+01 -4.294217323000000e+01 2.150000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -4.444791750000000e+00 -4.444791560000000e+00 2.220000000000000e-07 -1.900000006216374e-07 PASS
Hartree energy 4.246899300000000e+00 4.246899420000000e+00 2.120000000000000e-07 -1.200000001588819e-07 PASS
Exchange energy -1.298520117000000e+01 -1.298520122000000e+01 6.490000000000001e-08 5.000000058430487e-08 PASS
Correlation energy -1.784916760000000e+00 -1.784916760000000e+00 8.920000000000000e-08 -2.220446049250313e-16 PASS
Kinetic energy 3.507938581000000e+01 3.507938600000000e+01 3.600000000000000e-07 -1.900000015098158e-07 PASS
External energy -2.834239321000000e+01 -2.834239350000000e+01 4.400000000000000e-07 2.899999991257118e-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 4.073530000000000e-01 2.040000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue [ k=1, n=17 ] 4.073520000000000e-01 4.073530000000000e-01 2.040000000000000e-05 -1.000000000028756e-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 4.815870000000000e-01 2.410000000000000e-05 -2.999999999975245e-06 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 4.843910000000000e-01 2.420000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue [ k=20,n=17 ] 4.843900000000000e-01 4.843910000000000e-01 2.420000000000000e-05 -1.000000000028756e-06 PASS
Compare to other inputs