| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.470492354800259e+01 |
-2.470492354799226e+01 |
1.930000000000000e-11 |
-1.033129137795186e-11 |
PASS |
| Energy [step 20] |
-2.470793229360028e+01 |
-2.470793229358995e+01 |
1.920000000000000e-11 |
-1.033484409163066e-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] |
-1.577300126020942e-01 |
-1.577300126020932e-01 |
1.420000000000000e-14 |
-1.026956297778270e-15 |
PASS |
| X Velocity Atom 1 [step 20] |
-1.584986629315917e-01 |
-1.584986629315907e-01 |
1.540000000000000e-14 |
-9.992007221626409e-16 |
PASS |
| X Force Atom 1 [step 10] |
-5.427031944168530e+00 |
-5.427031944168380e+00 |
8.179999999999999e-12 |
-1.501021529293212e-13 |
PASS |
| X Force Atom 1 [step 20] |
-4.668028015450103e+00 |
-4.668028015450004e+00 |
8.120000000000000e-12 |
-9.947598300641403e-14 |
PASS |