Input 15-crank_nicolson.04-freeze_states.inp

Commits > Commit 648faf2c6f79684bb4504aeb1ba8c9cb14e3b2f7 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -1.022654035874431e+01 -1.022654035874430e+01 5.110000000000000e-13 -1.421085471520200e-14 PASS
Energy [step 5] -1.014064572817561e+01 -1.014064572817560e+01 5.070000000000000e-14 -8.881784197001252e-15 PASS
Energy [step 10] -1.013378662931814e+01 -1.013378662931820e+01 5.070000000000000e-13 6.217248937900877e-14 PASS
Energy [step 15] -1.012560361793023e+01 -1.012560361792900e+01 5.060000000000000e-12 -1.231015289704374e-12 PASS
Energy [step 20] -1.011736675688520e+01 -1.011736675688520e+01 5.060000000000000e-13 5.329070518200751e-15 PASS
Dipole [step 1] 7.454974138010328e-16 -1.039108394869460e-15 5.830000000000000e-15 1.784605808670493e-15 PASS
Dipole [step 5] -3.955589211257069e-01 -3.955589211257070e-01 1.980000000000000e-14 1.110223024625157e-16 PASS
Dipole [step 10] -7.406769413990200e-01 -7.406769413990340e-01 3.700000000000000e-14 1.398881011027697e-14 PASS
Dipole [step 15] -1.039087772402134e+00 -1.039087772402140e+00 5.200000000000000e-14 5.995204332975845e-15 PASS
Dipole [step 20] -1.295835165527731e+00 -1.295835165527720e+00 6.480000000000000e-14 -1.110223024625157e-14 PASS
Compare to other inputs