Input 15-fullerene_stdlcao.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_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 -3.406616895700000e+02 -3.406616895700000e+02 1.700000000000000e-07 -5.684341886080801e-14 PASS
Ion-ion energy 3.706617719650000e+03 3.706617719650000e+03 1.850000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -7.156265187000000e+01 -7.156265186000000e+01 3.580000000000000e-07 -9.999993721976352e-09 PASS
Hartree energy 4.008939339470000e+03 4.008939339470000e+03 2.000000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -1.411688977700000e+02 -1.411688977700000e+02 7.060000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -9.455699980999999e+01 -9.455699980999999e+01 4.730000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.338931584000000e+01 -1.338931584000000e+01 6.690000000000000e-08 -1.776356839400250e-15 PASS
Kinetic energy 2.807354116300000e+02 2.807354116300000e+02 1.400000000000000e-07 0.000000000000000e+00 PASS
External energy -8.229007844880000e+03 -8.229007844870001e+03 4.110000000000000e-07 -9.998984751291573e-09 PASS
Eigenvalue 10 -6.008770000000000e-01 -6.008770000000000e-01 3.000000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 20 -5.222010000000000e-01 -5.222010000000000e-01 2.610000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 30 -4.493560000000000e-01 -4.493560000000000e-01 2.250000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 40 -3.757490000000000e-01 -3.757490000000000e-01 1.880000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 50 -2.951080000000000e-01 -2.951080000000000e-01 1.480000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 60 -2.613840000000000e-01 -2.613840000000000e-01 1.310000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 70 -2.188580000000000e-01 -2.188580000000000e-01 1.090000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 80 -1.967560000000000e-01 -1.967560000000000e-01 9.839999999999999e-08 0.000000000000000e+00 PASS
Eigenvalue 90 -1.476360000000000e-01 -1.476360000000000e-01 7.380000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 100 -1.244340000000000e-01 -1.244340000000000e-01 6.220000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 110 -5.402600000000000e-02 -5.402600000000000e-02 2.700000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 120 -9.917000000000000e-03 -9.917000000000000e-03 4.960000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 130 1.189740000000000e-01 1.189740000000000e-01 5.950000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 140 1.809790000000000e-01 1.809790000000000e-01 9.050000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs