Input 08-benzene_supercell.01-gs.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_opt_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Total k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 4.700000000000000e+01 4.700000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 8.000000000000000e+00 8.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Dipole x -4.359780000000000e-12 6.727400000000000e-13 6.610000000000000e-12 -5.032520000000000e-12 PASS
Dipole y -1.480800000000000e-12 6.211499999999999e-13 5.850000000000000e-12 -2.101950000000000e-12 PASS
Dipole z 1.436220000000000e-13 0.000000000000000e+00 1.000000000000000e-12 1.436220000000000e-13 PASS
Total energy -3.707744601000000e+01 -3.707744601000000e+01 1.850000000000000e-07 -7.105427357601002e-15 PASS
Eigenvalues sum -1.091253425000000e+01 -1.091253425000000e+01 5.460000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 3.146027821000000e+01 3.146027821000000e+01 1.570000000000000e-09 0.000000000000000e+00 PASS
Exchange energy -1.117457257000000e+01 -1.117457257000000e+01 5.590000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -1.626428490000000e+00 -1.626428490000000e+00 8.129999999999999e-08 2.220446049250313e-16 PASS
Kinetic energy 3.012925840000000e+01 3.012925840000000e+01 1.510000000000000e-06 3.552713678800501e-15 PASS
External energy -8.722567671000000e+01 -8.722567671000000e+01 4.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -7.515130000000000e-01 -7.515360000000000e-01 3.760000000000000e-05 2.299999999999525e-05 PASS
Eigenvalue 2 -6.430770000000000e-01 -6.430790000000000e-01 3.220000000000000e-05 1.999999999946489e-06 PASS
Eigenvalue 3 -5.641210000000000e-01 -5.641240000000000e-01 2.820000000000000e-05 2.999999999975245e-06 PASS
Eigenvalue 4 -5.571340000000000e-01 -5.572600000000000e-01 2.790000000000000e-04 1.259999999999595e-04 PASS
Eigenvalue 5 -4.874500000000000e-01 -4.874270000000000e-01 2.440000000000000e-05 -2.299999999999525e-05 PASS
Eigenvalue 6 -4.233330000000000e-01 -4.233340000000000e-01 2.120000000000000e-05 9.999999999732445e-07 PASS
Eigenvalue 7 -4.037220000000000e-01 -4.037140000000000e-01 2.020000000000000e-05 -8.000000000008001e-06 PASS
Eigenvalue 8 -3.167310000000000e-01 -3.167290000000000e-01 1.580000000000000e-05 -2.000000000002000e-06 PASS
Eigenvalue 9 -3.140720000000000e-01 -3.140710000000000e-01 1.570000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 10 -2.550730000000000e-01 -2.550720000000000e-01 1.280000000000000e-05 -9.999999999732445e-07 PASS
Eigenvalue 11 -2.153840000000000e-01 -2.153820000000000e-01 1.080000000000000e-05 -2.000000000002000e-06 PASS
Eigenvalue 12 -1.359660000000000e-01 -1.359630000000000e-01 6.800000000000000e-06 -3.000000000003000e-06 PASS
Eigenvalue 13 -1.346410000000000e-01 -1.346390000000000e-01 6.730000000000000e-06 -2.000000000002000e-06 PASS
Eigenvalue 14 -1.340700000000000e-01 -1.340680000000000e-01 6.700000000000000e-06 -2.000000000002000e-06 PASS
Eigenvalue 15 -1.199780000000000e-01 -1.199770000000000e-01 6.000000000000000e-06 -1.000000000001000e-06 PASS
Eigenvalue 16 3.892000000000000e-03 3.892000000000000e-03 1.950000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 5.302300000000000e-02 5.301800000000000e-02 2.650000000000000e-05 4.999999999998062e-06 PASS
Eigenvalue 18 5.915800000000000e-02 5.916100000000000e-02 2.960000000000000e-05 -2.999999999996061e-06 PASS
Compare to other inputs