| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.470492354799765e+01 |
-2.470492354799226e+01 |
1.930000000000000e-11 |
-5.389466650740360e-12 |
PASS |
| Energy [step 20] |
-2.470793229359546e+01 |
-2.470793229358995e+01 |
1.920000000000000e-11 |
-5.506706202140776e-12 |
PASS |
| X Coordinate Atom 1 [step 10] |
-3.148773280586117e-01 |
-3.148773280586094e-01 |
3.150000000000000e-15 |
-2.331468351712829e-15 |
PASS |
| X Coordinate Atom 1 [step 20] |
-3.206882840568189e-01 |
-3.206882840568162e-01 |
3.210000000000000e-15 |
-2.664535259100376e-15 |
PASS |
| X Velocity Atom 1 [step 10] |
-1.577300126021061e-01 |
-1.577300126020932e-01 |
1.420000000000000e-14 |
-1.293409823688307e-14 |
PASS |
| X Velocity Atom 1 [step 20] |
-1.584986629316047e-01 |
-1.584986629315907e-01 |
1.540000000000000e-14 |
-1.401656568589260e-14 |
PASS |
| X Force Atom 1 [step 10] |
-5.427031944175829e+00 |
-5.427031944168380e+00 |
8.179999999999999e-12 |
-7.449152406024950e-12 |
PASS |
| X Force Atom 1 [step 20] |
-4.668028015457356e+00 |
-4.668028015450004e+00 |
8.120000000000000e-12 |
-7.352340958277637e-12 |
PASS |