| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
1.608005565930399e+03 |
-2.470491666118410e+01 |
2.470000000000000e-13 |
1.632710482591583e+03 |
FAIL |
| Energy [step 20] |
2.213951950069370e+03 |
-2.470792539565124e+01 |
2.470000000000000e-13 |
2.238659875465021e+03 |
FAIL |
| X Coordinate Atom 1 [step 10] |
-6.101741264435605e-01 |
-3.148773322595018e-01 |
2.440000000000000e-14 |
-2.952967941840587e-01 |
FAIL |
| X Coordinate Atom 1 [step 20] |
-7.140398070898590e-01 |
-3.206882892344866e-01 |
2.080000000000000e-14 |
-3.933515178553724e-01 |
FAIL |
| X Velocity Atom 1 [step 10] |
-2.605552467610560e+00 |
-1.577300381184719e-01 |
8.390000000000000e-14 |
-2.447822429492089e+00 |
FAIL |
| X Velocity Atom 1 [step 20] |
-3.049122163113280e+00 |
-1.584986903741688e-01 |
9.530000000000000e-14 |
-2.890623472739112e+00 |
FAIL |
| X Force Atom 1 [step 10] |
-2.868890599194356e+03 |
-5.427048672230912e+00 |
3.450000000000000e-10 |
-2.863463550522125e+03 |
FAIL |
| X Force Atom 1 [step 20] |
-2.946847808304329e+03 |
-4.668037079772286e+00 |
1.780000000000000e-10 |
-2.942179771224557e+03 |
FAIL |