| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 15] |
-2.964474558355812e+01 |
-2.964474558355800e+01 |
1.480000000000000e-12 |
-1.243449787580175e-13 |
PASS |
| Energy [step 20] |
-2.964503239906163e+01 |
-2.964503239906140e+01 |
1.480000000000000e-12 |
-2.309263891220326e-13 |
PASS |
| X Coordinate Atom 1 [step 30] |
-2.649896981154232e-01 |
-2.649896981154230e-01 |
1.320000000000000e-14 |
-1.665334536937735e-16 |
PASS |
| X Coordinate Atom 1 [step 40] |
-2.653008990442349e-01 |
-2.653008990442350e-01 |
1.330000000000000e-15 |
5.551115123125783e-17 |
PASS |
| X Velocity Atom 1 [step 30] |
-7.266026786240490e-03 |
-7.266026786240481e-03 |
3.630000000000000e-16 |
-9.540979117872439e-18 |
PASS |
| X Velocity Atom 1 [step 40] |
-9.667899731334610e-03 |
-9.667899731334591e-03 |
4.830000000000000e-17 |
-1.908195823574488e-17 |
PASS |
| X Force Atom 1 [step 30] |
-1.580386546612301e+01 |
-1.580386546611800e+01 |
7.900000000000000e-12 |
-5.005773573429906e-12 |
PASS |
| X Force Atom 1 [step 40] |
-1.570779402524344e+01 |
-1.570779402524340e+01 |
1.600000000000000e-13 |
-3.730349362740526e-14 |
PASS |