Input 07-symmetrization_lda.02-spg16_sym.inp

Commits > Commit c9606f298ccf4e57d14167459d26815f7508aa3e > Run foss_cmake: [foss2022a-serial, foss-min]

Matches

Name Value Reference Precision Difference Status
Total energy -1.999408360000000e+00 -1.999408360000000e+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 -1.082476510000000e+00 -1.082476510000000e+00 5.410000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.341333000000000e-01 6.341333000000000e-01 3.170000000000000e-06 0.000000000000000e+00 PASS
Exchange energy -8.639700800000000e-01 -8.639700800000000e-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 1.541579350000000e+00 1.541579350000000e+00 7.710000000000000e-08 0.000000000000000e+00 PASS
External energy -2.543375490000000e+00 -2.543375490000000e+00 1.270000000000000e-07 0.000000000000000e+00 PASS
Force 1 (x) -7.123043120000000e-03 -7.123043120000000e-03 3.560000000000000e-10 0.000000000000000e+00 PASS
Force 1 (y) 6.458514350000000e-03 6.458514340000000e-03 3.230000000000000e-10 9.999999960041972e-12 PASS
Force 1 (z) -3.664658320000000e-02 -3.664658320000000e-02 1.830000000000000e-09 0.000000000000000e+00 PASS
Force 2 (x) 7.123043120000000e-03 7.123043120000000e-03 3.560000000000000e-10 0.000000000000000e+00 PASS
Force 2 (y) -6.458514350000000e-03 -6.458514340000000e-03 3.230000000000000e-10 -9.999999960041972e-12 PASS
Force 2 (z) -3.664658320000000e-02 -3.664658320000000e-02 1.830000000000000e-09 0.000000000000000e+00 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 2.308572181433800e-02 2.308572181433700e-02 1.150000000000000e-14 9.957312752106873e-16 PASS
Density value 2 3.275048326328090e-02 3.275048326328030e-02 2.090000000000000e-15 5.967448757360216e-16 PASS
Bader value 1 1.914036737490880e-02 1.914036737490970e-02 1.060000000000000e-14 -9.020562075079397e-16 PASS
Bader value 2 1.403177087368980e-02 1.403177087368790e-02 1.370000000000000e-14 1.901256929670581e-15 PASS
Eigenvalue [ k=1, n=1 ] -3.947320000000000e-01 -3.947320000000000e-01 1.970000000000000e-05 0.000000000000000e+00 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