Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177378e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | 2.131628207280301e-14 | PASS |
| Energy [step 5] | -3.790974154516925e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -5.684341886080801e-14 | PASS |
| Energy [step 10] | -3.790950309455625e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -4.973799150320701e-14 | PASS |
| Energy [step 15] | -3.790933797735691e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -1.421085471520200e-14 | PASS |
| Energy [step 20] | -3.790917483206940e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | 0.000000000000000e+00 | PASS |
| Forces [step 1] | -1.422367890293441e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -2.641116492174689e-14 | PASS |
| Forces [step 5] | -7.618874990436009e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -2.220879730119307e-14 | PASS |
| Forces [step 10] | -9.391687584832997e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -2.187139358511558e-14 | PASS |
| Forces [step 15] | -1.049280232294536e-02 | -1.049280232292293e-02 | 2.660000000000000e-14 | -2.242997454438012e-14 | PASS |
| Forces [step 20] | -9.513371027104922e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | -4.921410501346202e-15 | PASS |