Input 07-symmetrization_lda.02-spg16_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-1.999408650000000e+00 |
-1.999408650000000e+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 |
-1.082476750000000e+00 |
-1.082476750000000e+00 |
5.410000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.341333400000000e-01 |
6.341333400000000e-01 |
3.170000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-8.639700900000000e-01 |
-8.639700900000000e-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 |
1.541579360000000e+00 |
1.541579360000000e+00 |
7.710000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-2.543375520000000e+00 |
-2.543375520000000e+00 |
1.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-7.123019480000000e-03 |
-7.123019480000000e-03 |
3.560000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
6.458499950000000e-03 |
6.458499950000000e-03 |
3.230000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (z) |
-3.664658170000000e-02 |
-3.664658170000001e-02 |
1.830000000000000e-09 |
6.938893903907228e-18 |
PASS |
| Force 2 (x) |
7.123019480000000e-03 |
7.123019480000000e-03 |
3.560000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
-6.458499950000000e-03 |
-6.458499950000000e-03 |
3.230000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
-3.664658170000000e-02 |
-3.664658170000001e-02 |
1.830000000000000e-09 |
6.938893903907228e-18 |
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 |
2.308573312450950e-02 |
2.308573312450950e-02 |
1.150000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Density value 2 |
3.275049480466620e-02 |
3.275049480466621e-02 |
1.640000000000000e-15 |
-6.938893903907228e-18 |
PASS |
| Bader value 1 |
1.914034731022060e-02 |
1.914034731022040e-02 |
9.570000000000000e-16 |
1.977584762613560e-16 |
PASS |
| Bader value 2 |
1.403173758343870e-02 |
1.403173758343900e-02 |
7.020000000000000e-15 |
-3.001071613439876e-16 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-3.947330000000000e-01 |
-3.947260000000000e-01 |
1.970000000000000e-05 |
-6.999999999979245e-06 |
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 |