| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.470492354800275e+01 |
-2.470492354799226e+01 |
1.930000000000000e-11 |
-1.048405806614028e-11 |
PASS |
| Energy [step 20] |
-2.470793229360049e+01 |
-2.470793229358995e+01 |
1.920000000000000e-11 |
-1.053734877132229e-11 |
PASS |
| X Coordinate Atom 1 [step 10] |
-3.148773280586094e-01 |
-3.148773280586094e-01 |
3.150000000000000e-15 |
5.551115123125783e-17 |
PASS |
| X Coordinate Atom 1 [step 20] |
-3.206882840568162e-01 |
-3.206882840568162e-01 |
3.210000000000000e-15 |
0.000000000000000e+00 |
PASS |
| X Velocity Atom 1 [step 10] |
-1.577300126020943e-01 |
-1.577300126020932e-01 |
1.420000000000000e-14 |
-1.054711873393899e-15 |
PASS |
| X Velocity Atom 1 [step 20] |
-1.584986629315917e-01 |
-1.584986629315907e-01 |
1.540000000000000e-14 |
-1.026956297778270e-15 |
PASS |
| X Force Atom 1 [step 10] |
-5.427031944168519e+00 |
-5.427031944168380e+00 |
8.179999999999999e-12 |
-1.385558334732195e-13 |
PASS |
| X Force Atom 1 [step 20] |
-4.668028015450052e+00 |
-4.668028015450004e+00 |
8.120000000000000e-12 |
-4.796163466380676e-14 |
PASS |