Input 09-symmetrization_gga.02-spg143_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
5.690000000000000e-16 |
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 |
3.166555000000000e-02 |
1.580000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-4.388674200000000e-01 |
-4.388674200000000e-01 |
2.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-9.077120000000000e-02 |
-9.077120000000000e-02 |
4.540000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.754142900000000e-01 |
3.754142900000000e-01 |
1.880000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
1.139447900000000e-01 |
1.139447900000000e-01 |
5.700000000000000e-08 |
0.000000000000000e+00 |
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 |
9.746007853600410e-03 |
9.746007853600800e-03 |
4.870000000000000e-15 |
-3.903127820947816e-16 |
PASS |
| Density value 2 |
8.665922510580709e-03 |
8.665922510581105e-03 |
1.370000000000000e-15 |
-3.955169525227120e-16 |
PASS |
| Bader value 1 |
9.942475804336250e-03 |
9.942475804336361e-03 |
4.160000000000000e-15 |
-1.110223024625157e-16 |
PASS |
| Bader value 2 |
1.159413732622030e-02 |
1.159413732622100e-02 |
3.630000000000000e-15 |
-7.008282842946301e-16 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-1.367970000000000e-01 |
-1.367970000000000e-01 |
6.840000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
7.305900000000000e-02 |
7.305900000000000e-02 |
3.650000000000000e-05 |
0.000000000000000e+00 |
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 |
-1.116430000000000e-01 |
5.580000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=2 ] |
8.497700000000000e-02 |
8.497700000000000e-02 |
8.500000000000000e-16 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=3 ] |
9.742600000000000e-02 |
9.742600000000001e-02 |
4.870000000000000e-05 |
-1.387778780781446e-17 |
PASS |
| Current value 1 |
6.821238428833030e-10 |
6.821238431997870e-10 |
1.730000000000000e-18 |
-3.164839552537340e-19 |
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) |
2.101366390000000e-17 |
2.101342860000000e-17 |
5.800000000000000e-22 |
2.353000000005306e-22 |
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) |
1.451776830000000e-17 |
1.451814480000000e-17 |
4.140000000000000e-22 |
-3.764999999987746e-22 |
PASS |