Input 01-propagators.04-etrs_lanczos.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2022a_mpi

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -1.060684240205381e+01 -1.060684240205380e+01 5.300000000000000e-14 -1.421085471520200e-14 PASS
Energy [step 20] -1.060634829657867e+01 -1.060634829657860e+01 5.300000000000000e-13 -6.572520305780927e-14 PASS
Multipoles [step 0] -1.233658926966599e-15 2.282730401188460e-15 4.670000000000000e-15 -3.516389328155059e-15 PASS
Multipoles [step 20] -1.265868442788513e-01 -1.265868442788090e-01 9.620000000000000e-14 -4.229949723821846e-14 PASS
Forces [step 0] 8.537491810749165e-02 8.537491810749601e-02 8.799999999999999e-15 -4.357625371653739e-15 PASS
Forces [step 20] 7.967282081340032e-02 7.967282081340320e-02 3.150000000000000e-14 -2.872702076217593e-15 PASS
Compare to other inputs