Input 20-eigensolver.03-plan.inp

Commits > Commit a4341ac9f169107ec4cef5019cc6269df7c401ac > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.810000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -1.453825300000000e+01 -1.453825250000000e+01 1.650000000000000e-06 -4.999999987376214e-07 PASS
Eigenvalue 2 -8.140946000000000e+00 -8.140946000000000e+00 1.100000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 3 -8.140946000000000e+00 -8.140945500000001e+00 1.650000000000000e-06 -4.999999987376214e-07 PASS
Eigenvalue 4 -8.106232000000000e+00 -8.106231999999999e+00 1.100000000000000e-06 -1.776356839400250e-15 PASS
Partial charge 1 4.157000000000000e+00 4.157000000000000e+00 2.080000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Partial charge 3 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Partial charge 4 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Compare to other inputs