Input 10-berkeleygw.01-gs.inp
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 |
-3.177955058000000e+01 |
-3.177955062000000e+01 |
4.400000000000000e-08 |
4.000000330961484e-08 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.066113200000000e+00 |
-1.066113240000000e+00 |
5.330000000000000e-08 |
3.999999997894577e-08 |
PASS |
| Hartree energy |
2.212394630000000e+00 |
2.212394640000000e+00 |
1.110000000000000e-07 |
-9.999999939225290e-09 |
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 |
1.247882255000000e+01 |
1.247882256000000e+01 |
6.240000000000000e-08 |
-9.999999051046871e-09 |
PASS |
| External energy |
-5.400052320000000e+00 |
-5.400000000000000e+00 |
2.700000000000000e+00 |
-5.231999999999459e-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 |
-1.077446027000000e+01 |
-1.077446028000000e+01 |
5.390000000000000e-08 |
1.000000082740371e-08 |
PASS |
| vxc k 1 2 Im |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-10 |
0.000000000000000e+00 |
PASS |
| vxc k 1 8 8 Re |
-1.067157991000000e+01 |
-1.067157991500000e+01 |
5.500000000000000e-09 |
5.000000413701855e-09 |
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 |
-1.067157991000000e+01 |
-1.067157991500000e+01 |
5.500000000000000e-09 |
5.000000413701855e-09 |
PASS |
| vxc k 1 1 Im |
3.651129933000000e-17 |
0.000000000000000e+00 |
1.000000000000000e-08 |
3.651129933000000e-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 |