| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.964441850177108e+01 |
-2.964441850177116e+01 |
2.960000000000000e-13 |
7.815970093361102e-14 |
PASS |
| Energy [step 20] |
-2.964454097232387e+01 |
-2.964454097232387e+01 |
2.960000000000000e-13 |
-7.105427357601002e-15 |
PASS |
| X Coordinate Atom 1 [step 10] |
-2.646332286077992e-01 |
-2.646332286077992e-01 |
2.650000000000000e-15 |
0.000000000000000e+00 |
PASS |
| X Coordinate Atom 1 [step 20] |
-2.647670097862593e-01 |
-2.647670097862594e-01 |
2.650000000000000e-15 |
5.551115123125783e-17 |
PASS |
| X Velocity Atom 1 [step 10] |
-2.428122809577898e-03 |
-2.428122809577865e-03 |
3.550000000000000e-17 |
-3.252606517456513e-17 |
PASS |
| X Velocity Atom 1 [step 20] |
-4.851461896627796e-03 |
-4.851461896627746e-03 |
5.390000000000000e-17 |
-4.943961906533900e-17 |
PASS |
| X Force Atom 1 [step 10] |
-1.591896337508875e+01 |
-1.591896337508860e+01 |
1.660000000000000e-13 |
-1.527666881884215e-13 |
PASS |
| X Force Atom 1 [step 20] |
-1.587430653996595e+01 |
-1.587430653996585e+01 |
1.590000000000000e-13 |
-1.048050535246148e-13 |
PASS |