Input 01-propagators.04-etrs_lanczos.inp

Commits > Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a > Run spack_foss-2023a_serial_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -1.060686608766760e+01 -1.060686608766762e+01 1.060000000000000e-13 1.776356839400250e-14 PASS
Energy [step 20] -1.060637200596971e+01 -1.060637200596971e+01 1.060000000000000e-13 -5.329070518200751e-15 PASS
Multipoles [step 0] -7.776088123022037e-16 1.824331091466839e-16 4.490000000000000e-15 -9.600419214488876e-16 PASS
Multipoles [step 20] -1.265864295118246e-01 -1.265864295118192e-01 4.360000000000000e-14 -5.440092820663267e-15 PASS
Forces [step 0] 8.537673799433554e-02 8.537673799433354e-02 5.130000000000000e-15 1.998401444325282e-15 PASS
Forces [step 20] 7.967423673798812e-02 7.967423673803031e-02 4.640000000000000e-14 -4.218847493575595e-14 PASS
Compare to other inputs