Input 07-sic.01-gs.inp

Commits > Commit f4bc596bdcf3afff33b833944576bfd5457df1bc > Run foss-cmake-zen4: [foss2023a-serial, foss-min]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 5.000000000000000e-01 2.500000000000000e+00 5.000000000000000e-01 PASS
Total energy -2.079846099000000e+01 -2.079863452000000e+01 1.910000000000000e-04 1.735300000014206e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.358157140000000e+00 -5.358280375000000e+00 1.360000000000000e-04 1.232349999993332e-04 PASS
Hartree energy 1.803714730000000e+01 1.803741040000000e+01 2.890000000000000e-04 -2.631000000015149e-04 PASS
Int[n*v_xc] -5.879689410000000e+00 -5.880130274999999e+00 4.850000000000000e-04 4.408649999989578e-04 PASS
Exchange energy -3.282845960000000e+00 -3.283067635000000e+00 2.440000000000000e-04 2.216750000001433e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.809005300000000e+00 7.808949300000000e+00 1.200000000000000e-04 5.599999999983396e-05 PASS
External energy -4.336175752000000e+01 -4.336200380000000e+01 2.710000000000000e-04 2.462799999989329e-04 PASS
Eigenvalue 1 -1.050850000000000e+00 -1.050868000000000e+00 1.980000000000000e-05 1.799999999985147e-05 PASS
Eigenvalue 2 -5.427970000000000e-01 -5.427870000000000e-01 2.710000000000000e-05 -9.999999999954490e-06 PASS
Eigenvalue 3 -5.427160000000000e-01 -5.427440000000000e-01 3.080000000000000e-05 2.800000000002800e-05 PASS
Eigenvalue 4 -5.427160000000000e-01 -5.427419999999999e-01 2.810000000000000e-05 2.599999999997049e-05 PASS
Compare to other inputs