| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.470491666118407e+01 |
-2.470491666118410e+01 |
2.470000000000000e-13 |
2.842170943040401e-14 |
PASS |
| Energy [step 20] |
-2.470792539565123e+01 |
-2.470792539565124e+01 |
2.470000000000000e-13 |
1.065814103640150e-14 |
PASS |
| X Coordinate Atom 1 [step 10] |
-3.148773322594796e-01 |
-3.148773322595018e-01 |
2.440000000000000e-14 |
2.220446049250313e-14 |
PASS |
| X Coordinate Atom 1 [step 20] |
-3.206882892344677e-01 |
-3.206882892344866e-01 |
2.080000000000000e-14 |
1.887379141862766e-14 |
PASS |
| X Velocity Atom 1 [step 10] |
-1.577300381185482e-01 |
-1.577300381184719e-01 |
8.390000000000000e-14 |
-7.627232179174825e-14 |
PASS |
| X Velocity Atom 1 [step 20] |
-1.584986903742554e-01 |
-1.584986903741688e-01 |
9.530000000000000e-14 |
-8.662515149637784e-14 |
PASS |
| X Force Atom 1 [step 10] |
-5.427048672544642e+00 |
-5.427048672230912e+00 |
3.450000000000000e-10 |
-3.137303750122555e-10 |
PASS |
| X Force Atom 1 [step 20] |
-4.668037079610564e+00 |
-4.668037079772286e+00 |
1.780000000000000e-10 |
1.617213030158382e-10 |
PASS |