| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.470492354800269e+01 |
-2.470492354800266e+01 |
2.470000000000000e-13 |
-3.197442310920451e-14 |
PASS |
| Energy [step 20] |
-2.470793229360046e+01 |
-2.470793229360036e+01 |
2.470000000000000e-13 |
-1.030286966852145e-13 |
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] |
-1.577300126020942e-01 |
-1.577300126020942e-01 |
1.580000000000000e-15 |
0.000000000000000e+00 |
PASS |
| X Velocity Atom 1 [step 20] |
-1.584986629315917e-01 |
-1.584986629315917e-01 |
1.580000000000000e-15 |
2.775557561562891e-17 |
PASS |
| X Force Atom 1 [step 10] |
-5.427031944168554e+00 |
-5.427031944168531e+00 |
5.430000000000000e-14 |
-2.220446049250313e-14 |
PASS |
| X Force Atom 1 [step 20] |
-4.668028015450054e+00 |
-4.668028015450075e+00 |
4.670000000000000e-14 |
2.042810365310288e-14 |
PASS |