Input 09-symmetrization_gga.02-spg143_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.407157100000000e-01 |
-1.407157100000000e-01 |
7.040000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.321018200000000e-01 |
-1.321018200000000e-01 |
6.610000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.350048400000000e-01 |
-1.350048400000000e-01 |
1.350000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.166555000000000e-02 |
3.166544000000000e-02 |
1.580000000000000e-07 |
1.099999999976120e-07 |
PASS |
| Exchange energy |
-4.388674200000000e-01 |
-4.388670000000000e-01 |
2.190000000000000e-05 |
-4.200000000009751e-07 |
PASS |
| Correlation energy |
-9.077120000000000e-02 |
-9.077142000000001e-02 |
4.540000000000000e-07 |
2.200000000091018e-07 |
PASS |
| Kinetic energy |
3.754142900000000e-01 |
3.754144700000000e-01 |
1.880000000000000e-07 |
-1.800000000162782e-07 |
PASS |
| External energy |
1.139447900000000e-01 |
1.139447900000000e-01 |
5.700000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
1.715890210000000e-01 |
1.715890210000000e-01 |
8.580000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
2.359570140000000e-01 |
2.359570140000000e-01 |
1.180000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 2 (x) |
1.185502580000000e-01 |
1.185502580000000e-01 |
5.930000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
-2.665789580000000e-01 |
-2.665789580000000e-01 |
2.670000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
8.674633820000000e-16 |
8.638736560000000e-16 |
5.030000000000000e-18 |
3.589725999999995e-18 |
PASS |
| Force 3 (x) |
-2.901392790000000e-01 |
-2.901392790000000e-01 |
1.450000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 3 (y) |
3.062194400000000e-02 |
3.062194400000000e-02 |
1.530000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 3 (z) |
1.543122930000000e-15 |
1.543515100000000e-15 |
4.560000000000000e-18 |
-3.921699999999963e-19 |
PASS |
| Partial charge 1 |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Partial charge 2 |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Density value 1 |
9.746007849099160e-03 |
9.746007849100480e-03 |
1.630000000000000e-15 |
-1.320124565218350e-15 |
PASS |
| Density value 2 |
8.665922507725550e-03 |
8.665922507726470e-03 |
1.440000000000000e-15 |
-9.194034422677078e-16 |
PASS |
| Bader value 1 |
9.942475799135850e-03 |
9.942475799135337e-03 |
4.150000000000000e-15 |
5.134781488891349e-16 |
PASS |
| Bader value 2 |
1.159413732288900e-02 |
1.159413732288890e-02 |
5.390000000000000e-15 |
9.887923813067800e-17 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-1.367970000000000e-01 |
-1.367960000000000e-01 |
6.840000000000000e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
7.305900000000000e-02 |
7.306000000000000e-02 |
3.650000000000000e-04 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k=1, n=3 ] |
1.368550000000000e-01 |
1.368550000000000e-01 |
6.840000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=1 ] |
-1.116430000000000e-01 |
-1.116420000000000e-01 |
5.580000000000000e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k=2, n=2 ] |
8.497700000000000e-02 |
8.497800000000000e-02 |
4.250000000000000e-05 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k=2, n=3 ] |
9.742600000000000e-02 |
9.742700000000000e-02 |
4.870000000000000e-05 |
-1.000000000001000e-06 |
PASS |
| Current value 1 |
6.821263109407130e-10 |
6.821263115885130e-10 |
2.550000000000000e-18 |
-6.477999826735798e-19 |
PASS |