Input 02-cu2_hgh.02_gs_current.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-8.296047093000000e+01 |
-8.296047093999999e+01 |
4.150000000000000e-07 |
9.999993721976352e-09 |
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 |
9.469208481000000e+01 |
9.469208481000000e+01 |
4.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.058102951500000e+02 |
-3.058102951500000e+02 |
1.530000000000000e-07 |
0.000000000000000e+00 |
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 |
| Current 1 pos |
-4.000000000000000e+00 |
-4.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Current 1 val |
-1.214239575668710e-02 |
-1.214239576947080e-02 |
7.569999999999999e-11 |
1.278369944623936e-11 |
PASS |
| Current 2 pos |
-2.000000000000000e+00 |
-2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Current 2 val |
1.105347685858030e-04 |
1.105347684797850e-04 |
6.330000000000000e-12 |
1.060180047050829e-13 |
PASS |
| Current 3 pos |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Current 3 val |
5.782059453479860e-11 |
1.882110556373797e-10 |
2.750000000000000e-10 |
-1.303904611025811e-10 |
PASS |
| Current 4 pos |
8.000000000000000e-01 |
8.000000000000000e-01 |
4.000000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Current 4 val |
2.418555909771990e-02 |
2.418555927000000e-02 |
3.050000000000000e-10 |
-1.722801033776644e-10 |
PASS |
| Current 5 pos |
3.200000000000000e+00 |
3.200000000000000e+00 |
1.600000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Current 5 val |
6.091368567328080e-02 |
6.091368561037740e-02 |
4.810000000000000e-10 |
6.290339776837683e-11 |
PASS |
| Current 6 pos |
3.600000000000000e+00 |
3.600000000000000e+00 |
1.800000000000000e+00 |
4.440892098500626e-16 |
PASS |
| Current 6 val |
2.875340524501850e-02 |
2.875340517832600e-02 |
2.480000000000000e-10 |
6.669249874580174e-11 |
PASS |
| Current 7 pos |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Current 7 val |
1.214239581421710e-02 |
1.214239578599800e-02 |
1.190000000000000e-10 |
2.821909893258034e-11 |
PASS |