Input 15-crank_nicolson.04-freeze_states.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -1.022654035874432e+01 -1.022654035874430e+01 5.110000000000000e-13 -2.131628207280301e-14 PASS
Energy [step 5] -1.014064572817563e+01 -1.014064572817560e+01 5.070000000000000e-14 -3.019806626980426e-14 PASS
Energy [step 10] -1.013378662931816e+01 -1.013378662931820e+01 5.070000000000000e-13 4.085620730620576e-14 PASS
Energy [step 15] -1.012560361793024e+01 -1.012560361792900e+01 5.060000000000000e-12 -1.241673430740775e-12 PASS
Energy [step 20] -1.011736675688521e+01 -1.011736675688520e+01 5.060000000000000e-13 -5.329070518200751e-15 PASS
Dipole [step 1] 1.186550857568136e-15 -1.039108394869460e-15 5.830000000000000e-15 2.225659252437596e-15 PASS
Dipole [step 5] -3.955589211257082e-01 -3.955589211257070e-01 1.980000000000000e-14 -1.165734175856414e-15 PASS
Dipole [step 10] -7.406769413990222e-01 -7.406769413990340e-01 3.700000000000000e-14 1.176836406102666e-14 PASS
Dipole [step 15] -1.039087772402135e+00 -1.039087772402140e+00 5.200000000000000e-14 4.662936703425657e-15 PASS
Dipole [step 20] -1.295835165527737e+00 -1.295835165527720e+00 6.480000000000000e-14 -1.665334536937735e-14 PASS
Compare to other inputs