Input 10-fullerene.01-gs.inp

Commits > Commit 22a7b3628f7ddff53691f80b422d9224cf7a2498 > Run spack_foss-2023a_mpi_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 -3.245061313200000e+02 -3.245061313400000e+02 3.740000000000000e-07 2.000001586566214e-08 PASS
Ion-ion energy 3.706617770450000e+03 3.706617770450000e+03 1.850000000000000e-07 4.547473508864641e-13 PASS
Eigenvalues sum -1.076353351400000e+02 -1.076353350600000e+02 7.590000000000000e-07 -7.999999240837496e-08 PASS
Hartree energy 3.954895210580000e+03 3.954895210660000e+03 4.180000000000000e-07 -8.000006346264854e-08 PASS
Int[n*v_xc] -1.336377319900000e+02 -1.336377319900000e+02 6.680000000000000e-08 2.842170943040401e-14 PASS
Exchange energy -8.915440683000000e+01 -8.915440684000001e+01 4.460000000000000e-07 1.000000793283107e-08 PASS
Correlation energy -1.307668120000000e+01 -1.307668120000000e+01 6.540000000000000e-07 1.776356839400250e-15 PASS
Kinetic energy 2.086203463600000e+02 2.086203463600000e+02 1.040000000000000e-07 2.842170943040401e-14 PASS
External energy -8.092408370650000e+03 -8.092408370489999e+03 4.050000000000000e-07 -1.600001269252971e-07 PASS
Eigenvalue 10 -8.124130000000001e-01 -8.124130000000001e-01 4.060000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 20 -7.277580000000000e-01 -7.277580000000000e-01 3.640000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 30 -6.583970000000000e-01 -6.583970000000000e-01 3.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 40 -5.466980000000000e-01 -5.466980000000000e-01 2.730000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 50 -4.488440000000000e-01 -4.488440000000000e-01 2.240000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 60 -3.829260000000000e-01 -3.829260000000000e-01 1.910000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 70 -3.252920000000000e-01 -3.252920000000000e-01 1.630000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 80 -3.154940000000000e-01 -3.154940000000000e-01 1.580000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 90 -2.637780000000000e-01 -2.637780000000000e-01 1.320000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 100 -2.354000000000000e-01 -2.354000000000000e-01 1.180000000000000e-03 0.000000000000000e+00 PASS
Eigenvalue 110 -1.768440000000000e-01 -1.768440000000000e-01 8.840000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 120 -1.223390000000000e-01 -1.223390000000000e-01 6.120000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 130 2.635600000000000e-02 2.635600000000000e-02 1.320000000000000e-05 -3.469446951953614e-18 PASS
Eigenvalue 140 1.059550000000000e-01 1.052560000000000e-01 7.710000000000000e-04 6.989999999999913e-04 PASS
Partial charge 5 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 10 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Partial charge 15 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 20 3.998000000000000e+00 3.998000000000000e+00 2.000000000000000e-02 4.440892098500626e-16 PASS
Partial charge 25 3.997000000000000e+00 3.997000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 30 3.997000000000000e+00 3.997000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 35 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Partial charge 40 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 45 3.999000000000000e+00 3.999000000000000e+00 2.000000000000000e-02 4.440892098500626e-16 PASS
Partial charge 50 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 55 4.001000000000000e+00 4.001000000000000e+00 2.000000000000000e-02 0.000000000000000e+00 PASS
Partial charge 60 3.998000000000000e+00 3.998000000000000e+00 2.000000000000000e-02 4.440892098500626e-16 PASS
Compare to other inputs