Input 08-benzene_supercell.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_mpi_debug

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 1.897580000000000e-15 0.000000000000000e+00 1.000000000000000e-12 1.897580000000000e-15 PASS
Dipole y -6.602180000000000e-15 0.000000000000000e+00 1.000000000000000e-12 -6.602180000000000e-15 PASS
Dipole z 3.480510000000000e-15 0.000000000000000e+00 1.000000000000000e-12 3.480510000000000e-15 PASS
Total energy -3.707734111000000e+01 -3.707734111000000e+01 1.850000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.091252707000000e+01 -1.091252707000000e+01 5.460000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 3.146017431000000e+01 3.146017431000000e+01 1.570000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.117455426000000e+01 -1.117455426000000e+01 5.590000000000000e-08 -1.776356839400250e-15 PASS
Correlation energy -1.626427590000000e+00 -1.626427590000000e+00 8.129999999999999e-08 0.000000000000000e+00 PASS
Kinetic energy 3.012896643000000e+01 3.012896643000000e+01 1.510000000000000e-07 0.000000000000000e+00 PASS
External energy -8.722519601000000e+01 -8.722519600999999e+01 4.360000000000000e-07 -1.421085471520200e-14 PASS
Eigenvalue 1 -7.515150000000000e-01 -7.515360000000000e-01 3.760000000000000e-05 2.099999999993774e-05 PASS
Eigenvalue 2 -6.430790000000000e-01 -6.430790000000000e-01 3.220000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -5.641240000000000e-01 -5.641240000000000e-01 2.820000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -5.571370000000000e-01 -5.572600000000000e-01 2.790000000000000e-04 1.229999999999842e-04 PASS
Eigenvalue 5 -4.874500000000000e-01 -4.874270000000000e-01 2.440000000000000e-05 -2.299999999999525e-05 PASS
Eigenvalue 6 -4.233340000000000e-01 -4.233340000000000e-01 2.120000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 -4.037220000000000e-01 -4.037140000000000e-01 2.020000000000000e-05 -8.000000000008001e-06 PASS
Eigenvalue 8 -3.167290000000000e-01 -3.167290000000000e-01 1.580000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -3.140710000000000e-01 -3.140710000000000e-01 1.570000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -2.550720000000000e-01 -2.550720000000000e-01 1.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 11 -2.153820000000000e-01 -2.153820000000000e-01 1.080000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 12 -1.359630000000000e-01 -1.359630000000000e-01 6.800000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 13 -1.346390000000000e-01 -1.346390000000000e-01 6.730000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 14 -1.340680000000000e-01 -1.340680000000000e-01 6.700000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 15 -1.199770000000000e-01 -1.199770000000000e-01 6.000000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 16 3.894000000000000e-03 3.894000000000000e-03 3.890000000000000e-17 -4.336808689942018e-19 PASS
Eigenvalue 17 5.300300000000000e-02 5.301800000000000e-02 2.650000000000000e-05 -1.500000000000112e-05 PASS
Eigenvalue 18 5.916100000000000e-02 5.916100000000000e-02 2.960000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs