Input 02-cu2_hgh.01_gs.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -8.285887065999999e+01 | -8.285887065999999e+01 | 4.140000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.028887290000000e+00 | -6.028887210000001e+00 | 3.010000000000000e-07 | -7.999999951380232e-08 | PASS |
| Hartree energy | 1.110700087500000e+02 | 1.110700000000000e+02 | 5.550000000000000e-02 | 8.749999992119228e-06 | PASS |
| Int[n*v_xc] | -1.678775957000000e+01 | -1.678775956000000e+01 | 8.390000000000000e-08 | -9.999997274690031e-09 | PASS |
| Exchange energy | -1.147675796000000e+01 | -1.147675796000000e+01 | 5.740000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.320976220000000e+00 | -1.320976220000000e+00 | 6.600000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 9.499183369000001e+01 | 9.499183353000001e+01 | 4.750000000000000e-07 | 1.599999990276046e-07 | PASS |
| External energy | -3.063729789100000e+02 | -3.063729789400000e+02 | 1.530000000000000e-07 | 3.000002379849320e-08 | PASS |
| Eigenvalue 1 | -4.167720000000000e-01 | -4.167720000000000e-01 | 2.080000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -3.169260000000000e-01 | -3.169260000000000e-01 | 1.580000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -3.107340000000000e-01 | -3.107340000000000e-01 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -2.981390000000000e-01 | -2.981390000000000e-01 | 1.490000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -2.963170000000000e-01 | -2.963170000000000e-01 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 | -2.678760000000000e-01 | -2.678760000000000e-01 | 1.340000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -2.678760000000000e-01 | -2.678760000000000e-01 | 1.340000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.225380000000000e-01 | -2.225380000000000e-01 | 1.110000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -2.156480000000000e-01 | -2.156480000000000e-01 | 1.080000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -2.049840000000000e-01 | -2.049840000000000e-01 | 1.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -1.974760000000000e-01 | -1.974760000000000e-01 | 9.870000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 12 | -1.974760000000000e-01 | -1.974760000000000e-01 | 9.870000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 13 | -8.095900000000000e-02 | -8.095900000000000e-02 | 4.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 x | 4.018737970000000e-09 | 7.106282590000000e-09 | 4.310000000000000e-09 | -3.087544620000000e-09 | PASS |
| Force 1 y | -8.303498510000000e-09 | -1.382041600000000e-08 | 5.370000000000000e-08 | 5.516917489999999e-09 | PASS |
| Force 1 z | -2.641602070000000e-01 | -2.641602720000000e-01 | 1.050000000000000e-07 | 6.499999999354245e-08 | PASS |
| Force 2 x | 3.947628380000000e-09 | 6.056657920000001e-09 | 4.610000000000000e-09 | -2.109029540000001e-09 | PASS |
| Force 2 y | -5.760209350000000e-09 | -1.592245410000000e-08 | 5.130000000000000e-08 | 1.016224475000000e-08 | PASS |
| Force 2 z | 2.641600810000000e-01 | 2.641600250000000e-01 | 9.180000000000000e-08 | 5.599999997052407e-08 | PASS |