| 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] |
-2.428122809577887e-03 |
-2.428122809577864e-03 |
2.550000000000000e-17 |
-2.255140518769849e-17 |
PASS |
| X Velocity Atom 1 [step 20] |
-4.851461896627773e-03 |
-4.851461896627736e-03 |
4.850000000000000e-17 |
-3.642919299551295e-17 |
PASS |
| X Force Atom 1 [step 10] |
-1.591896337508868e+01 |
-1.591896337508855e+01 |
1.590000000000000e-13 |
-1.296740492762183e-13 |
PASS |
| X Force Atom 1 [step 20] |
-1.587430653996589e+01 |
-1.587430653996585e+01 |
1.590000000000000e-13 |
-3.730349362740526e-14 |
PASS |