| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.470492354799790e+01 |
-2.470492354799226e+01 |
1.930000000000000e-11 |
-5.638156608256395e-12 |
PASS |
| Energy [step 20] |
-2.470793229359559e+01 |
-2.470793229358995e+01 |
1.920000000000000e-11 |
-5.638156608256395e-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 |
-1.290634266126744e-14 |
PASS |
| X Velocity Atom 1 [step 20] |
-1.584986629316047e-01 |
-1.584986629315907e-01 |
1.540000000000000e-14 |
-1.396105453466134e-14 |
PASS |
| X Force Atom 1 [step 10] |
-5.427031944175809e+00 |
-5.427031944168380e+00 |
8.179999999999999e-12 |
-7.428724302371847e-12 |
PASS |
| X Force Atom 1 [step 20] |
-4.668028015457339e+00 |
-4.668028015450004e+00 |
8.120000000000000e-12 |
-7.335465568303334e-12 |
PASS |