Input 02-xc_2d.01-hartree.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
Hartree energy 1.111568690000000e+00 1.111614240000000e+00 1.000000000000000e-04 -4.555000000006082e-05 PASS
Hartree eigenvalues sum 1.428600050000000e+00 1.428680050000000e+00 1.000000000000000e-04 -8.000000000008001e-05 PASS
Hartree kinetic energy 3.163548000000000e-01 3.163327400000000e-01 1.000000000000000e-04 2.205999999999042e-05 PASS
Hartree external energy 4.781825300000000e-01 4.782156900000000e-01 1.000000000000000e-04 -3.316000000003205e-05 PASS
Hartree eigenvalue 1 up 6.069800000000000e-01 6.069730000000000e-01 1.000000000000000e-04 6.999999999979245e-06 PASS
Hartree eigenvalue 2 up 8.216200000000000e-01 8.216020000000001e-01 1.000000000000000e-04 1.799999999996249e-05 PASS
Hartree eigenvalue 1 dn 1.156259000000000e+00 1.156249000000000e+00 1.000000000000000e-04 9.999999999843467e-06 PASS
Hartree eigenvalue 2 dn 1.221874000000000e+00 1.221872000000000e+00 1.000000000000000e-04 1.999999999835467e-06 PASS
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