Input 09-symmetrization_gga.01-spg143_nosym.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 |
-1.407158400000000e-01 |
-1.407158400000000e-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 |
-1.350049900000000e-01 |
-1.350049900000000e-01 |
6.750000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.166551000000000e-02 |
3.166544000000000e-02 |
1.580000000000000e-07 |
6.999999999784956e-08 |
PASS |
| Exchange energy |
-4.388674300000000e-01 |
-4.388670000000000e-01 |
2.190000000000000e-05 |
-4.299999999957116e-07 |
PASS |
| Correlation energy |
-9.077122999999999e-02 |
-9.077142000000001e-02 |
4.540000000000000e-07 |
1.900000000110147e-07 |
PASS |
| Kinetic energy |
3.754144700000000e-01 |
3.754144700000000e-01 |
1.880000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
1.139446500000000e-01 |
1.139446500000000e-01 |
5.700000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
1.715885640000000e-01 |
1.715885640000000e-01 |
8.580000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
2.359569200000000e-01 |
2.359569200000000e-01 |
1.180000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 2 (x) |
1.185502130000000e-01 |
1.185502130000000e-01 |
5.930000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
-2.665787580000000e-01 |
-2.665787580000000e-01 |
1.330000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
-2.277947150000000e-08 |
-2.277947150000000e-08 |
1.140000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Force 3 (x) |
-2.901387770000000e-01 |
-2.901387770000000e-01 |
1.450000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 3 (y) |
3.062183760000000e-02 |
3.062183760000000e-02 |
1.530000000000000e-09 |
-3.469446951953614e-18 |
PASS |
| Force 3 (z) |
-1.138996960000000e-08 |
-1.138996960000000e-08 |
5.690000000000000e-16 |
-1.654361225106055e-24 |
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 |
9.745822966687950e-03 |
9.745822966690510e-03 |
2.830000000000000e-15 |
-2.560451850541767e-15 |
PASS |
| Density value 2 |
8.666461892767411e-03 |
8.666461892772030e-03 |
5.090000000000000e-15 |
-4.619568616526237e-15 |
PASS |
| Bader value 1 |
9.938291574711719e-03 |
9.938291574715780e-03 |
4.490000000000000e-15 |
-4.060987657261705e-15 |
PASS |
| Bader value 2 |
1.159825440646620e-02 |
1.159825440646470e-02 |
5.610000000000000e-15 |
1.498801083243961e-15 |
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 |
1.345850254228890e-02 |
1.345850254228890e-02 |
1.000000000000000e-05 |
0.000000000000000e+00 |
PASS |