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) |
1.640466540000000e-01 |
1.715885640000000e-01 |
8.580000000000000e-09 |
-7.541910000000013e-03 |
FAIL |
Force 1 (y) |
2.235162060000000e-01 |
2.359569200000000e-01 |
1.180000000000000e-07 |
-1.244071399999999e-02 |
FAIL |
Force 2 (x) |
1.190790070000000e-01 |
1.185502130000000e-01 |
5.930000000000000e-09 |
5.287939999999991e-04 |
FAIL |
Force 2 (y) |
-2.575694900000000e-01 |
-2.665787580000000e-01 |
1.330000000000000e-08 |
9.009268000000015e-03 |
FAIL |
Force 2 (z) |
-2.293012580000000e-08 |
-2.277947150000000e-08 |
1.140000000000000e-15 |
-1.506542999999998e-10 |
FAIL |
Force 3 (x) |
-2.831256600000000e-01 |
-2.901387770000000e-01 |
1.450000000000000e-08 |
7.013117000000013e-03 |
FAIL |
Force 3 (y) |
3.405328370000000e-02 |
3.062183760000000e-02 |
1.530000000000000e-09 |
3.431446099999996e-03 |
FAIL |
Force 3 (z) |
-1.132936140000000e-08 |
-1.138996960000000e-08 |
5.690000000000000e-16 |
6.060819999999887e-11 |
FAIL |
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 |
9.745822966691100e-03 |
9.745822966690510e-03 |
2.830000000000000e-15 |
5.898059818321144e-16 |
PASS |
Density value 2 |
8.666461892772450e-03 |
8.666461892772030e-03 |
5.090000000000000e-15 |
4.198030811863873e-16 |
PASS |
Bader value 1 |
9.938291574714641e-03 |
9.938291574715780e-03 |
4.490000000000000e-15 |
-1.139713323716762e-15 |
PASS |
Bader value 2 |
1.159825440646330e-02 |
1.159825440646470e-02 |
5.610000000000000e-15 |
-1.401656568589260e-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 |
4.296412372105050e-03 |
1.345850254228890e-02 |
1.000000000000000e-05 |
-9.162090170183851e-03 |
FAIL |