Input 15-crank_nicolson.05-freeze_sae.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -5.571785867386859e-01 -5.571785867386825e-01 6.260000000000001e-14 -3.441691376337985e-15 PASS
Energy [step 5] -5.157175387707115e-01 -5.157175387707220e-01 5.360000000000000e-14 1.054711873393899e-14 PASS
Energy [step 10] -5.157175387705694e-01 -5.157175387705686e-01 4.190000000000000e-14 -7.771561172376096e-16 PASS
Energy [step 15] -5.157175387705427e-01 -5.157175387705311e-01 4.380000000000000e-14 -1.165734175856414e-14 PASS
Energy [step 20] -5.157175387705480e-01 -5.157175387705559e-01 4.870000000000000e-14 7.882583474838611e-15 PASS
Dipole [step 1] 7.631254484531452e-16 -7.379220068245151e-16 2.960000000000000e-15 1.501047455277660e-15 PASS
Dipole [step 5] -1.928249235315483e-01 -1.928249235315500e-01 9.640000000000000e-14 1.720845688168993e-15 PASS
Dipole [step 10] -3.545506487499280e-01 -3.545506487499300e-01 1.770000000000000e-14 1.998401444325282e-15 PASS
Dipole [step 15] -4.859711921536376e-01 -4.859711921536400e-01 2.430000000000000e-14 2.386979502944087e-15 PASS
Dipole [step 20] -6.087147749202605e-01 -6.087147749202590e-01 3.040000000000000e-14 -1.443289932012704e-15 PASS
Compare to other inputs