Input 02-cu2_hgh.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 energy |
-8.285864209000000e+01 |
-8.285864209000000e+01 |
4.140000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
3.025000000000000e+01 |
3.025000000000000e+01 |
1.510000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-6.028244110000000e+00 |
-6.028244109999999e+00 |
3.010000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Hartree energy |
1.110704500000000e+02 |
1.110704500000000e+02 |
5.550000000000000e-05 |
-1.421085471520200e-14 |
PASS |
| Int[n*v_xc] |
-1.678786830000000e+01 |
-1.678786830000000e+01 |
8.390000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.147683734000000e+01 |
-1.147683734000000e+01 |
5.740000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.320978940000000e+00 |
-1.320978940000000e+00 |
6.600000000000000e-08 |
-2.220446049250313e-16 |
PASS |
| Kinetic energy |
9.499285352000000e+01 |
9.499285352000000e+01 |
4.750000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.063741293000000e+02 |
-3.063741293000000e+02 |
1.530000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-4.167200000000000e-01 |
-4.167200000000000e-01 |
2.080000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-3.168950000000000e-01 |
-3.168950000000000e-01 |
1.580000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-3.107040000000000e-01 |
-3.107040000000000e-01 |
1.550000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-2.981080000000000e-01 |
-2.981080000000000e-01 |
1.490000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-2.962850000000000e-01 |
-2.962850000000000e-01 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 |
-2.678520000000000e-01 |
-2.678520000000000e-01 |
1.340000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 |
-2.678520000000000e-01 |
-2.678520000000000e-01 |
1.340000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-2.225170000000000e-01 |
-2.225170000000000e-01 |
1.110000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-2.156150000000000e-01 |
-2.156150000000000e-01 |
1.080000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
-2.049640000000000e-01 |
-2.049640000000000e-01 |
1.020000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 11 |
-1.974560000000000e-01 |
-1.974560000000000e-01 |
9.870000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 12 |
-1.974560000000000e-01 |
-1.974560000000000e-01 |
9.870000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 13 |
-8.093100000000000e-02 |
-8.093100000000000e-02 |
4.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 x |
-7.800760569999999e-10 |
-7.760894630000001e-10 |
7.300000000000000e-12 |
-3.986593999999886e-12 |
PASS |
| Force 1 y |
6.622981120000000e-09 |
6.642779425000000e-09 |
7.100000000000000e-11 |
-1.979830499999966e-11 |
PASS |
| Force 1 z |
-2.643438150000000e-01 |
-2.643438150000000e-01 |
1.320000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 2 x |
-1.100594220000000e-09 |
-1.095847380000000e-09 |
1.050000000000000e-11 |
-4.746839999999995e-12 |
PASS |
| Force 2 y |
7.150701900000000e-09 |
7.129953900000000e-09 |
4.050000000000000e-11 |
2.074799999999973e-11 |
PASS |
| Force 2 z |
2.643438410000000e-01 |
2.643438410000000e-01 |
1.320000000000000e-08 |
0.000000000000000e+00 |
PASS |