Input 07-symmetrization_lda.02-spg16_sym.inp

Commits > Commit 6099f031302cffa2938f492784ba2f7b55faffa3 > Run foss_mpi_min_autotools: [foss2022a-mpi]

Matches

Name Value Reference Precision Difference Status
Total energy -1.999408650000000e+00 -1.999408650000000e+00 1.000000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -5.967474100000000e-01 -5.967474100000000e-01 2.980000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.082476750000000e+00 -1.082476750000000e+00 5.410000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.341333400000000e-01 6.341333400000000e-01 3.170000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -8.639700900000000e-01 -8.639700900000000e-01 4.320000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.710283200000000e-01 -1.710283200000000e-01 8.550000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.541579360000000e+00 1.541579360000000e+00 7.710000000000000e-08 0.000000000000000e+00 PASS
External energy -2.543375520000000e+00 -2.543375520000000e+00 1.270000000000000e-07 0.000000000000000e+00 PASS
Force 1 (x) -7.123019480000000e-03 -7.123019480000000e-03 3.560000000000000e-10 0.000000000000000e+00 PASS
Force 1 (y) 6.458499950000000e-03 6.458499950000000e-03 3.230000000000000e-10 0.000000000000000e+00 PASS
Force 1 (z) -3.664658170000000e-02 -3.664658170000001e-02 1.830000000000000e-09 6.938893903907228e-18 PASS
Force 2 (x) 7.123019480000000e-03 7.123019480000000e-03 3.560000000000000e-10 0.000000000000000e+00 PASS
Force 2 (y) -6.458499950000000e-03 -6.458499950000000e-03 3.230000000000000e-10 0.000000000000000e+00 PASS
Force 2 (z) -3.664658170000000e-02 -3.664658170000001e-02 1.830000000000000e-09 6.938893903907228e-18 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 2.308573312451160e-02 2.308573312450950e-02 2.640000000000000e-15 2.099015405931937e-15 PASS
Density value 2 3.275049480466940e-02 3.275049480466621e-02 4.950000000000000e-15 3.191891195797325e-15 PASS
Bader value 1 1.914034731021480e-02 1.914034731022040e-02 1.610000000000000e-14 -5.603156827405087e-15 PASS
Bader value 2 1.403173758343180e-02 1.403173758343900e-02 2.350000000000000e-14 -7.200837148779726e-15 PASS
Eigenvalue [ k=1, n=1 ] -3.947330000000000e-01 -3.947260000000000e-01 1.970000000000000e-05 -6.999999999979245e-06 PASS
Eigenvalue [ k=1, n=2 ] -1.301860000000000e-01 -1.301860000000000e-01 6.510000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [ k=1, n=3 ] -1.142730000000000e-01 -1.142730000000000e-01 5.710000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs