Input 05-lithium.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Eigenvalues sum |
-1.112269400000000e-01 |
-1.112269400000000e-01 |
5.560000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
7.485500000000000e-04 |
7.485500000000001e-04 |
3.740000000000000e-16 |
-1.084202172485504e-19 |
PASS |
| Exchange energy |
-2.817423400000000e-01 |
-2.817423400000000e-01 |
1.410000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-7.142803000000000e-02 |
-7.142803000000000e-02 |
3.570000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.659512300000000e-01 |
2.659512300000000e-01 |
1.330000000000000e-09 |
0.000000000000000e+00 |
PASS |
| External energy |
8.056576000000000e-02 |
8.056576000000000e-02 |
4.030000000000000e-07 |
0.000000000000000e+00 |
PASS |
| XSF natoms |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| XSF coord |
3.316469000000000e+00 |
3.316469000000000e+00 |
1.660000000000000e-05 |
0.000000000000000e+00 |
PASS |
| XSF npoints |
1.100000000000000e+01 |
1.100000000000000e+01 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| XSF latvec |
6.632939000000000e+00 |
6.632939000000000e+00 |
3.320000000000000e-05 |
0.000000000000000e+00 |
PASS |
| XSF value |
7.360454356683000e-03 |
7.360454356683500e-03 |
3.680000000000000e-15 |
-5.004677228193088e-16 |
PASS |
| Forces Li1 - x [step 20] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Forces Li1 - y [step 20] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
6.400000000000000e+01 |
6.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.290000000000000e+02 |
2.290000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.800000000000000e+01 |
4.800000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-5.209236200000000e-01 |
-5.209236200000000e-01 |
2.600000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-5.150187899999999e-01 |
-5.150187899999999e-01 |
5.150000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Forces Li1 - z [step 20] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Forces Li1 - x [step 20] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Forces Li1 - y [step 20] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Forces Li1 - z [step 20] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 1 ] |
-1.184920000000000e-01 |
-1.184920000000000e-01 |
5.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2 ] |
-1.184920000000000e-01 |
-1.184920000000000e-01 |
5.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 3 ] |
-1.184920000000000e-01 |
-1.184920000000000e-01 |
5.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 4 ] |
-1.184920000000000e-01 |
-1.184920000000000e-01 |
5.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 5 ] |
-1.184920000000000e-01 |
-1.184920000000000e-01 |
5.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 6 ] |
-1.184920000000000e-01 |
-1.184920000000000e-01 |
5.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 7 ] |
-1.184920000000000e-01 |
-1.184920000000000e-01 |
5.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 8 ] |
-1.184920000000000e-01 |
-1.184920000000000e-01 |
5.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 9 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 10 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 11 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 12 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 13 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 14 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 15 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 16 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 17 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 18 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 19 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 20 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 21 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 22 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 23 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 24 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 25 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 26 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 27 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 28 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 29 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 30 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 31 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 32 ] |
-7.588800000000000e-02 |
-7.588800000000001e-02 |
3.790000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k = 33 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 34 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 35 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 36 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 37 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 38 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 39 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 40 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 41 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 42 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 43 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 44 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 45 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 46 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 47 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 48 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 49 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 50 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 51 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 52 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 53 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 54 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 55 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 56 ] |
-3.550800000000000e-02 |
-3.550800000000000e-02 |
3.550000000000000e-16 |
6.938893903907228e-18 |
PASS |
| Eigenvalue [ k = 57 ] |
7.772000000000000e-03 |
7.772000000000000e-03 |
3.890000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 58 ] |
7.772000000000000e-03 |
7.772000000000000e-03 |
3.890000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 59 ] |
7.772000000000000e-03 |
7.772000000000000e-03 |
3.890000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 60 ] |
7.772000000000000e-03 |
7.772000000000000e-03 |
3.890000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 61 ] |
7.772000000000000e-03 |
7.772000000000000e-03 |
3.890000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 62 ] |
7.772000000000000e-03 |
7.772000000000000e-03 |
3.890000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 63 ] |
7.772000000000000e-03 |
7.772000000000000e-03 |
3.890000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 64 ] |
7.772000000000000e-03 |
7.772000000000000e-03 |
3.890000000000000e-05 |
0.000000000000000e+00 |
PASS |