Input 11-vdw_d3.01-gs.inp

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

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.892198874000000e+01 -2.892198874000000e+01 1.450000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 2.663589006000000e+01 2.663589006000000e+01 1.330000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -7.518651770000000e+00 -7.518651770000000e+00 3.760000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.035655250000000e+01 5.035655249999999e+01 5.040000000000000e-13 7.105427357601002e-15 PASS
Int[n*v_xc] -1.014045264000000e+01 -1.014045264000000e+01 5.070000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -7.255617240000000e+00 -7.255617239999999e+00 3.630000000000000e-07 -8.881784197001252e-16 PASS
Correlation energy -5.656730500000000e-01 -5.656730500000000e-01 2.830000000000000e-07 0.000000000000000e+00 PASS
van der Waals energy -1.836890000000000e-03 -1.836890000000000e-03 9.180000000000000e-08 -2.168404344971009e-19 PASS
Kinetic energy 2.099781652000000e+01 2.099781652000000e+01 1.050000000000000e-07 0.000000000000000e+00 PASS
External energy -1.190891152900000e+02 -1.190891152900000e+02 5.950000000000000e-10 1.421085471520200e-14 PASS
Non-local energy -7.495736530000000e+00 -7.495736530000000e+00 3.750000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 up -9.274430000000000e-01 -9.274430000000000e-01 4.640000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 up -7.487500000000000e-01 -7.487520000000000e-01 3.740000000000000e-05 1.999999999946489e-06 PASS
Eigenvalue 3 up -4.886010000000000e-01 -4.886010000000000e-01 2.440000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.024740000000000e-01 -4.024740000000000e-01 2.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up -4.013930000000000e-01 -4.013930000000000e-01 2.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 up -3.285460000000000e-01 -3.285460000000000e-01 1.640000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 up -2.608870000000000e-01 -2.608870000000000e-01 1.300000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue 8 up -2.012320000000000e-01 -2.012320000000000e-01 1.010000000000000e-05 0.000000000000000e+00 PASS
Force 1 (x) -9.767784260000001e-03 -9.767784260000001e-03 4.880000000000000e-10 0.000000000000000e+00 PASS
Force 1 (y) -2.103872580000000e-03 -2.103872580000000e-03 1.050000000000000e-10 0.000000000000000e+00 PASS
Force 1 (z) -6.437499290000000e-03 -6.437499290000001e-03 3.220000000000000e-16 8.673617379884035e-19 PASS
Force 2 (x) -1.483815970000000e-03 -1.483815970000000e-03 1.480000000000000e-17 2.168404344971009e-19 PASS
Force 2 (y) -2.541558330000000e-03 -2.541558330000000e-03 1.270000000000000e-10 0.000000000000000e+00 PASS
Force 2 (z) 6.518975360000000e-04 6.518975360000000e-04 3.260000000000000e-11 0.000000000000000e+00 PASS
Force 3 (x) -1.863928760000000e-03 -1.863928760000000e-03 9.320000000000001e-13 2.168404344971009e-19 PASS
Force 3 (y) 2.028886670000000e-03 2.028886670000000e-03 1.010000000000000e-10 0.000000000000000e+00 PASS
Force 3 (z) 1.727745990000000e-03 1.727745990000000e-03 8.639999999999999e-11 0.000000000000000e+00 PASS
Force 4 (x) -1.284336250000000e-03 -1.284336250000000e-03 6.420000000000000e-11 0.000000000000000e+00 PASS
Force 4 (y) 6.992614250000000e-04 6.992614250000000e-04 3.500000000000000e-11 0.000000000000000e+00 PASS
Force 4 (z) 6.159693660000000e-04 6.159693660000000e-04 3.080000000000000e-11 0.000000000000000e+00 PASS
Force 5 (x) -1.489321590000000e-02 -1.489321590000000e-02 7.450000000000000e-10 1.734723475976807e-18 PASS
Force 5 (y) -3.464663960000000e-03 -3.464663960000000e-03 1.730000000000000e-10 4.336808689942018e-19 PASS
Force 5 (z) 1.159540990000000e-02 1.159540990000000e-02 5.800000000000000e-10 0.000000000000000e+00 PASS
Force 6 (x) 1.680217280000000e-02 1.680217280000000e-02 8.400000000000000e-10 0.000000000000000e+00 PASS
Force 6 (y) 7.836737430000001e-03 7.836737430000001e-03 3.920000000000000e-10 0.000000000000000e+00 PASS
Force 6 (z) -3.904688490000000e-03 -3.904688490000000e-03 1.950000000000000e-10 0.000000000000000e+00 PASS
Force 7 (x) 1.366654680000000e-02 1.366654680000000e-02 6.830000000000000e-10 -1.734723475976807e-18 PASS
Force 7 (y) -4.168301300000000e-03 -4.168301300000001e-03 4.170000000000000e-17 8.673617379884035e-19 PASS
Force 7 (z) -1.314561450000000e-02 -1.314561450000000e-02 6.570000000000000e-10 0.000000000000000e+00 PASS
Compare to other inputs