Input 10-berkeleygw.01-gs.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.177955065000000e+01 | -3.177955062000000e+01 | 4.400000000000000e-08 | -2.999999892949745e-08 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.066113260000000e+00 | -1.066113240000000e+00 | 5.330000000000000e-08 | -2.000000010049519e-08 | PASS |
| Hartree energy | 2.212394660000000e+00 | 2.212394640000000e+00 | 1.110000000000000e-07 | 2.000000032253979e-08 | PASS |
| Exchange energy | -8.139282370000000e+00 | -8.139282359999999e+00 | 4.070000000000000e-07 | -1.000000082740371e-08 | PASS |
| Correlation energy | -1.500230220000000e+00 | -1.500230220000000e+00 | 7.500000000000000e-08 | 2.220446049250313e-16 | PASS |
| Kinetic energy | 1.247882258000000e+01 | 1.247882256000000e+01 | 6.240000000000000e-08 | 1.999999987845058e-08 | PASS |
| External energy | -5.400052370000000e+00 | -5.400000000000000e+00 | 2.700000000000000e+00 | -5.236999999969072e-05 | PASS |
| WFN | 3.379640000000000e+05 | 3.379640000000000e+05 | 1.690000000000000e+01 | 0.000000000000000e+00 | PASS |
| RHO | 4.181200000000000e+04 | 4.181200000000000e+04 | 2.090000000000000e+01 | 0.000000000000000e+00 | PASS |
| VXC | 4.181200000000000e+04 | 4.181200000000000e+04 | 2.090000000000000e+01 | 0.000000000000000e+00 | PASS |
| vxc k 1 z | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| vxc k 1 diag | 1.800000000000000e+01 | 1.800000000000000e+01 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| vxc k 1 offdiag | 3.240000000000000e+02 | 3.240000000000000e+02 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| vxc k 1 2 Re | -1.077446028000000e+01 | -1.077446028000000e+01 | 5.390000000000000e-08 | 1.776356839400250e-15 | PASS |
| vxc k 1 2 Im | -2.738347450000000e-17 | 0.000000000000000e+00 | 1.000000000000000e-10 | -2.738347450000000e-17 | PASS |
| vxc k 1 8 8 Re | -1.067157990000000e+01 | -1.067157990000000e+01 | 5.340000000000000e-07 | 0.000000000000000e+00 | PASS |
| vxc k 1 8 8 Im | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-10 | 0.000000000000000e+00 | PASS |
| vxc k 2 z | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| vxc k 2 diag | 1.800000000000000e+01 | 1.800000000000000e+01 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| vxc k 2 offdiag | 3.240000000000000e+02 | 3.240000000000000e+02 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| vxc k 1 1 Re | -1.067157990000000e+01 | -1.067157990000000e+01 | 5.340000000000000e-07 | 0.000000000000000e+00 | PASS |
| vxc k 1 1 Im | 1.825564967000000e-17 | 0.000000000000000e+00 | 1.000000000000000e-08 | 1.825564967000000e-17 | PASS |
| k-point 1 (x) | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.572350000000000e-01 | -2.572350000000000e-01 | 1.290000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | 8.479000000000000e-03 | 8.498000000000000e-03 | 4.250000000000000e-05 | -1.899999999999992e-05 | PASS |
| Eigenvalue 16 | 1.232310000000000e-01 | 1.232310000000000e-01 | 6.160000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 18 | 1.961810000000000e-01 | 1.961810000000000e-01 | 9.809999999999999e-06 | 0.000000000000000e+00 | PASS |
| k-point 2 (x) | -2.500000000000000e-01 | -2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.250000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.572350000000000e-01 | -2.572350000000000e-01 | 1.290000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | 8.479000000000000e-03 | 8.498000000000000e-03 | 4.250000000000000e-05 | -1.899999999999992e-05 | PASS |
| Eigenvalue 16 | 1.232310000000000e-01 | 1.232310000000000e-01 | 6.160000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 18 | 1.961810000000000e-01 | 1.961810000000000e-01 | 9.809999999999999e-06 | 0.000000000000000e+00 | PASS |