Input 05-lithium.01-gs.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2022a_cuda_serial

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
Compare to other inputs