Input 18-Bi_pseudodojo_fr.01-gs.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -8.158835037000000e+01 -8.158834999999999e+01 4.080000000000000e-06 -3.700000092976552e-07 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.150402643000000e+01 -1.150402635000000e+01 1.840000000000000e-07 -7.999999951380232e-08 PASS
Hartree energy 6.122738769000000e+01 6.122738745000000e+01 3.520000000000000e-07 2.399999985414070e-07 PASS
Int[n*v_xc] -1.230937734000000e+01 -1.230937732000000e+01 6.150000000000000e-08 -1.999999810209374e-08 PASS
Exchange energy -1.938297426000000e+01 -1.938297424000000e+01 9.690000000000000e-08 -2.000000165480742e-08 PASS
Correlation energy -1.783339330000000e+00 -1.783339330000000e+00 8.920000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 3.886933000000000e+01 3.886932990000000e+01 1.940000000000000e-07 1.000000011686097e-07 PASS
External energy -1.605187084900000e+02 -1.605187081600000e+02 5.510000000000000e-07 -3.300000059880404e-07 PASS
Eigenvalue [1] -1.055591000000000e+00 -1.055591000000000e+00 5.280000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [2] -1.055591000000000e+00 -1.055591000000000e+00 5.280000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [5] -9.463230000000000e-01 -9.463230000000000e-01 4.730000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [6] -9.463230000000000e-01 -9.463230000000000e-01 4.730000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [11] -5.365710000000000e-01 -5.365710000000000e-01 2.680000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [12] -5.365710000000000e-01 -5.365710000000000e-01 2.680000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [13] -2.268000000000000e-01 -2.268000000000000e-01 1.130000000000000e-03 0.000000000000000e+00 PASS
Eigenvalue [14] -2.268000000000000e-01 -2.268000000000000e-01 1.130000000000000e-03 0.000000000000000e+00 PASS
Compare to other inputs