Input 02-cu2_hgh.02_gs_current.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run spack_foss-2022a_serial_debug

Matches

Name Value Reference Precision Difference Status
Total energy -8.296047093999999e+01 -8.296047093999999e+01 4.150000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 3.025000000000000e+01 3.025000000000000e+01 1.510000000000000e-01 0.000000000000000e+00 PASS
Eigenvalues sum -6.261041780000000e+00 -6.261041779999999e+00 3.130000000000000e-07 -8.881784197001252e-16 PASS
Hartree energy 1.109311722100000e+02 1.109311722100000e+02 5.550000000000000e-08 0.000000000000000e+00 PASS
Int[n*v_xc] -1.675378015000000e+01 -1.675378014000000e+01 8.380000000000000e-08 -1.000000082740371e-08 PASS
Exchange energy -1.145210152000000e+01 -1.145210152000000e+01 5.730000000000000e-08 1.776356839400250e-15 PASS
Correlation energy -1.319935570000000e+00 -1.319935570000000e+00 6.600000000000000e-08 2.220446049250313e-16 PASS
Kinetic energy 9.469208482000001e+01 9.469208481000000e+01 4.730000000000000e-07 1.000000793283107e-08 PASS
External energy -3.058102951500000e+02 -3.058102951500000e+02 1.530000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -4.269790000000000e-01 -4.269790000000000e-01 2.130000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -3.608100000000000e-01 -3.608100000000000e-01 1.800000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 3 -3.398370000000000e-01 -3.398370000000000e-01 1.700000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -3.211430000000000e-01 -3.211430000000000e-01 1.610000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 -3.077460000000000e-01 -3.077460000000000e-01 1.540000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 -2.887110000000000e-01 -2.887110000000000e-01 1.440000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 -2.583590000000000e-01 -2.583590000000000e-01 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -2.263700000000000e-01 -2.263700000000000e-01 1.130000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 9 -2.165180000000000e-01 -2.165180000000000e-01 1.080000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -2.031530000000000e-01 -2.031530000000000e-01 1.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 11 -1.825300000000000e-01 -1.825300000000000e-01 9.130000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 12 -1.780020000000000e-01 -1.780020000000000e-01 8.899999999999999e-06 0.000000000000000e+00 PASS
Eigenvalue 13 -7.640700000000000e-02 -7.640700000000000e-02 3.820000000000000e-05 0.000000000000000e+00 PASS
Current 1 pos -4.000000000000000e+00 -4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Current 1 val -1.214239577148760e-02 -1.214239576947080e-02 7.569999999999999e-11 -2.016799921511492e-12 PASS
Current 2 pos -2.000000000000000e+00 -2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Current 2 val 1.105347704613140e-04 1.105347684797850e-04 6.330000000000000e-12 1.981529008801899e-12 PASS
Current 3 pos 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Current 3 val 2.387421901724690e-12 1.882110556373797e-10 2.750000000000000e-10 -1.858236337356550e-10 PASS
Current 4 pos 8.000000000000000e-01 8.000000000000000e-01 4.000000000000000e+00 0.000000000000000e+00 PASS
Current 4 val 2.418555906637580e-02 2.418555927000000e-02 3.050000000000000e-10 -2.036242043035319e-10 PASS
Current 5 pos 3.200000000000000e+00 3.200000000000000e+00 1.600000000000000e+00 0.000000000000000e+00 PASS
Current 5 val 6.091368551152010e-02 6.091368561037740e-02 3.670000000000000e-10 -9.885730428704775e-11 PASS
Current 6 pos 3.600000000000000e+00 3.600000000000000e+00 1.800000000000000e+00 4.440892098500626e-16 PASS
Current 6 val 2.875340515134850e-02 2.875340517832600e-02 1.890000000000000e-10 -2.697750356439599e-11 PASS
Current 7 pos 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Current 7 val 1.214239577310840e-02 1.214239578599800e-02 9.170000000000000e-11 -1.288960084500079e-11 PASS
Compare to other inputs