Input 02-cu2_hgh.02_gs_current.inp

Commits > Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc > Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]

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 9.444068908000000e+01 9.444068908000000e+01 4.720000000000000e-07 0.000000000000000e+00 PASS
External energy -3.058102951500000e+02 -3.058102951500000e+02 1.530000000000000e-07 0.000000000000000e+00 PASS
Current 1 pos -4.000000000000000e+00 -4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Current 1 val -1.214239578205370e-02 -1.214239576947080e-02 2.110000000000000e-10 -1.258289999972462e-11 PASS
Current 2 pos -2.000000000000000e+00 -2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Current 2 val 1.105347705987930e-04 1.105347684797850e-04 7.410000000000000e-12 2.119007999124879e-12 PASS
Current 3 pos 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Current 3 val 1.765064529593970e-12 1.882110556373797e-10 2.750000000000000e-10 -1.864459911077857e-10 PASS
Current 4 pos 8.000000000000000e-01 8.000000000000000e-01 4.000000000000000e+00 0.000000000000000e+00 PASS
Current 4 val 2.418555905751920e-02 2.418555927000000e-02 3.050000000000000e-10 -2.124808037851089e-10 PASS
Current 5 pos 3.200000000000000e+00 3.200000000000000e+00 1.600000000000000e+00 0.000000000000000e+00 PASS
Current 5 val 6.091368556297210e-02 6.091368561037740e-02 7.510000000000000e-10 -4.740530190616710e-11 PASS
Current 6 pos 3.600000000000000e+00 3.600000000000000e+00 1.800000000000000e+00 4.440892098500626e-16 PASS
Current 6 val 2.875340518063180e-02 2.875340517832600e-02 4.400000000000000e-10 2.305797913715324e-12 PASS
Current 7 pos 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Current 7 val 1.214239578703690e-02 1.214239578599800e-02 2.380000000000000e-10 1.038898134186894e-12 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
Compare to other inputs