Input 07-mgga.02-tb09_gs_nosymm.inp

Commits > Commit 6099f031302cffa2938f492784ba2f7b55faffa3 > Run foss_cmake: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
Total k-points 2.700000000000000e+01 2.700000000000000e+01 2.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 2.700000000000000e+01 2.700000000000000e+01 2.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.270000000000000e+02 2.270000000000000e+02 2.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 2.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -4.666798155000000e+01 -4.666798152000000e+01 2.330000000000000e-07 -3.000000248221113e-08 PASS
Ion-ion energy -4.294217323000000e+01 -4.294217323000000e+01 2.150000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.294903085000000e+01 -1.294903084000000e+01 6.470000000000000e-08 -9.999999051046871e-09 PASS
Eigenvalues sum -3.847722140000000e+00 -3.847722100000000e+00 1.920000000000000e-06 -4.000000020099037e-08 PASS
Hartree energy 4.314588300000000e+00 4.314588280000001e+00 2.160000000000000e-07 1.999999899027216e-08 PASS
Correlation energy -1.785935060000000e+00 -1.785935060000000e+00 8.930000000000000e-08 2.220446049250313e-16 PASS
Kinetic energy 3.517331383000000e+01 3.517331377000000e+01 1.760000000000000e-07 5.999999785899490e-08 PASS
External energy -2.847874451000000e+01 -2.847874443000000e+01 1.420000000000000e-07 -7.999999596108864e-08 PASS
Eigenvalue [ k=1, n=1 ] -2.419800000000000e-01 -2.419800000000000e-01 1.210000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=8 ] -3.929200000000000e-02 -3.929200000000000e-02 1.960000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=16 ] 4.104660000000000e-01 4.104660000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=17 ] 4.104660000000000e-01 4.104660000000000e-01 2.050000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=1 ] -4.070910000000000e-01 -4.070910000000000e-01 2.040000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=8 ] -8.623599999999999e-02 -8.623599999999999e-02 8.620000000000000e-16 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=16 ] 3.942900000000000e-01 3.942900000000000e-01 1.970000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=2, n=17 ] 4.006700000000000e-01 4.006700000000000e-01 2.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=1 ] -3.735900000000000e-01 -3.735900000000000e-01 1.870000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=8 ] -6.582800000000000e-02 -6.582800000000000e-02 3.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=16 ] 4.764840000000000e-01 4.764840000000000e-01 2.380000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=8, n=17 ] 4.823870000000000e-01 4.823870000000000e-01 2.410000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=1 ] -3.434400000000000e-01 -3.434400000000000e-01 1.720000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=8 ] 1.503600000000000e-02 1.503600000000000e-02 7.520000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=16 ] 4.910060000000000e-01 4.910060000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [ k=20,n=17 ] 4.910060000000000e-01 4.910060000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs