Input 02-cu2_hgh.01_gs.inp
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 |
4.439837000000000e-10 |
3.024648536500000e-10 |
4.210000000000000e-10 |
1.415188463500000e-10 |
PASS |
| Force 1 y |
4.451929620000000e-10 |
-1.382041600000000e-08 |
5.370000000000000e-08 |
1.426560896200000e-08 |
PASS |
| Force 1 z |
-6.020798530000000e-02 |
-6.020798280000000e-02 |
3.020000000000000e-09 |
-2.499999998684110e-09 |
PASS |
| Force 2 x |
4.441796790000000e-11 |
5.778437180000000e-11 |
2.500000000000000e-11 |
-1.336640390000000e-11 |
PASS |
| Force 2 y |
2.827418720000000e-10 |
-1.592245410000000e-08 |
5.130000000000000e-08 |
1.620519597200000e-08 |
PASS |
| Force 2 z |
6.020798670000000e-02 |
6.020798840000000e-02 |
3.010000000000000e-09 |
-1.700000001880753e-09 |
PASS |