Input 01-propagators.04-etrs_lanczos.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -1.060684240205383e+01 -1.060684240205380e+01 5.300000000000000e-14 -2.664535259100376e-14 PASS
Energy [step 20] -1.060634829657867e+01 -1.060634829657860e+01 5.300000000000000e-13 -7.105427357601002e-14 PASS
Multipoles [step 0] 1.212975032915953e-15 2.282730401188460e-15 4.670000000000000e-15 -1.069755368272507e-15 PASS
Multipoles [step 20] -1.265868442788435e-01 -1.265868442788090e-01 9.620000000000000e-14 -3.447242491461111e-14 PASS
Forces [step 0] 8.537491810749076e-02 8.537491810749601e-02 8.799999999999999e-15 -5.245803791353865e-15 PASS
Forces [step 20] 7.967282081341542e-02 7.967282081340320e-02 3.150000000000000e-14 1.222633105868454e-14 PASS
Compare to other inputs