Input 18-Bi_pseudodojo_fr.01-gs.inp

Commits > Commit 7ddcca10159cfd3a5f031627bc95daf6cfe3e221 > Run spack_foss-2023a_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 -8.158835008000000e+01 -8.158835014000000e+01 4.120000000000000e-07 6.000000496442226e-08 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.150402632000000e+01 -1.150402636000000e+01 1.380000000000000e-07 3.999999975690116e-08 PASS
Hartree energy 6.122738750000000e+01 6.122738752000000e+01 3.060000000000000e-07 -2.000000165480742e-08 PASS
Int[n*v_xc] -1.230937731000000e+01 -1.230937732000000e+01 6.150000000000000e-08 1.000000082740371e-08 PASS
Exchange energy -1.938297424000000e+01 -1.938297424000000e+01 9.690000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -1.783339330000000e+00 -1.783339330000000e+00 8.920000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 3.886932992000000e+01 3.886932993000000e+01 1.210000000000000e-07 -1.000000082740371e-08 PASS
External energy -1.605187082400000e+02 -1.605187082700000e+02 3.630000000000000e-07 2.999999537678377e-08 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