Input 02-cu2_hgh.01_gs.inp
Commits >
Commit 370adda2f0c97e5430265c4ac8d8eb630d5276fb >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.047477922500000e+02 | -1.047477922600000e+02 | 5.240000000000000e-08 | 9.999993721976352e-09 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.427562090000000e+01 | -1.427562080000000e+01 | 7.140000000000000e-07 | -1.000000011686097e-07 | PASS |
| Hartree energy | 1.254766983800000e+02 | 1.254766984400000e+02 | 6.270000000000000e-08 | -6.000000496442226e-08 | PASS |
| Int[n*v_xc] | -1.990045913000000e+01 | -1.990045914000000e+01 | 1.100000000000000e-08 | 1.000000082740371e-08 | PASS |
| Exchange energy | -1.375660836000000e+01 | -1.375660836000000e+01 | 6.879999999999999e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.389323760000000e+00 | -1.389323760000000e+00 | 6.949999999999999e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.495742624000000e+02 | 1.495742624250000e+02 | 2.750000000000000e-08 | -2.499999141036824e-08 | PASS |
| External energy | -3.949028209200000e+02 | -3.949028210000000e+02 | 1.970000000000000e-07 | 8.000000661922968e-08 | PASS |
| Eigenvalue 1 | -2.046222000000000e+00 | -2.046222000000000e+00 | 2.050000000000000e-14 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.046000000000000e+00 | -2.046000000000000e+00 | 1.020000000000000e-02 | 4.440892098500626e-16 | PASS |
| Eigenvalue 3 | -7.768330000000000e-01 | -7.768330000000000e-01 | 3.880000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -7.471970000000000e-01 | -7.471970000000000e-01 | 3.740000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -2.988120000000000e-01 | -2.988120000000000e-01 | 1.490000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 | -2.681740000000000e-01 | -2.681740000000000e-01 | 2.680000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -2.681740000000000e-01 | -2.681740000000000e-01 | 2.680000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.142310000000000e-01 | -2.142310000000000e-01 | 1.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -2.142310000000000e-01 | -2.142310000000000e-01 | 1.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -1.545930000000000e-01 | -1.545930000000000e-01 | 7.730000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -1.042410000000000e-01 | -1.042410000000000e-01 | 5.210000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 12 | -8.014200000000000e-02 | -8.014200000000000e-02 | 4.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 13 | -6.344700000000000e-02 | -6.344700000000000e-02 | 6.340000000000000e-16 | 0.000000000000000e+00 | PASS |
| Force 1 x | 4.208588680000000e-10 | 2.335638950000000e-10 | 3.360000000000000e-10 | 1.872949730000000e-10 | PASS |
| Force 1 y | 4.218785420000000e-10 | -1.382041600000000e-08 | 5.370000000000000e-08 | 1.424229454200000e-08 | PASS |
| Force 1 z | -6.020798530000000e-02 | -6.020798280000000e-02 | 3.020000000000000e-09 | -2.499999998684110e-09 | PASS |
| Force 2 x | 3.996792570000000e-11 | 4.296916100000000e-11 | 1.830000000000000e-11 | -3.001235300000002e-12 | PASS |
| Force 2 y | 2.649385490000000e-10 | -1.592245410000000e-08 | 5.130000000000000e-08 | 1.618739264900000e-08 | PASS |
| Force 2 z | 6.020798670000000e-02 | 6.020798840000000e-02 | 3.010000000000000e-09 | -1.700000001880753e-09 | PASS |