Input 07-symmetrization_lda.02-spg16_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-1.999408360000000e+00 |
-1.999408360000000e+00 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-5.967474100000000e-01 |
-5.967474100000000e-01 |
2.980000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.082476510000000e+00 |
-1.082476510000000e+00 |
5.410000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.341333000000000e-01 |
6.341333000000000e-01 |
3.170000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-8.639700800000000e-01 |
-8.639700800000000e-01 |
4.320000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.710283200000000e-01 |
-1.710283200000000e-01 |
8.550000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.541579350000000e+00 |
1.541579350000000e+00 |
7.710000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-2.543375490000000e+00 |
-2.543375490000000e+00 |
1.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-7.123043120000000e-03 |
-7.123043120000000e-03 |
3.560000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
6.458514350000000e-03 |
6.458514340000000e-03 |
3.230000000000000e-10 |
9.999999960041972e-12 |
PASS |
| Force 1 (z) |
-3.664658320000000e-02 |
-3.664658320000000e-02 |
1.830000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 2 (x) |
7.123043120000000e-03 |
7.123043120000000e-03 |
3.560000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
-6.458514350000000e-03 |
-6.458514340000000e-03 |
3.230000000000000e-10 |
-9.999999960041972e-12 |
PASS |
| Force 2 (z) |
-3.664658320000000e-02 |
-3.664658320000000e-02 |
1.830000000000000e-09 |
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 |
2.308572181433800e-02 |
2.308572181433700e-02 |
1.150000000000000e-14 |
9.957312752106873e-16 |
PASS |
| Density value 2 |
3.275048326328090e-02 |
3.275048326328030e-02 |
2.090000000000000e-15 |
5.967448757360216e-16 |
PASS |
| Bader value 1 |
1.914036737490880e-02 |
1.914036737490970e-02 |
1.060000000000000e-14 |
-9.020562075079397e-16 |
PASS |
| Bader value 2 |
1.403177087368980e-02 |
1.403177087368790e-02 |
1.370000000000000e-14 |
1.901256929670581e-15 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-3.947320000000000e-01 |
-3.947320000000000e-01 |
1.970000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
-1.301860000000000e-01 |
-1.301860000000000e-01 |
6.510000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=3 ] |
-1.142730000000000e-01 |
-1.142730000000000e-01 |
5.710000000000000e-06 |
0.000000000000000e+00 |
PASS |