Input 05-lithium.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| 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 |
| 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 |
| 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 |