| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.470491666284799e+01 |
-2.470491666118410e+01 |
2.470000000000000e-13 |
-1.663888582470463e-09 |
FAIL |
| Energy [step 20] |
-2.470792539798389e+01 |
-2.470792539565124e+01 |
2.470000000000000e-13 |
-2.332647852654191e-09 |
FAIL |
| X Coordinate Atom 1 [step 10] |
-3.148773322573561e-01 |
-3.148773322595018e-01 |
2.440000000000000e-14 |
2.145728039693040e-12 |
FAIL |
| X Coordinate Atom 1 [step 20] |
-3.206882892314259e-01 |
-3.206882892344866e-01 |
2.080000000000000e-14 |
3.060718345437863e-12 |
FAIL |
| X Velocity Atom 1 [step 10] |
-1.577300380963607e-01 |
-1.577300381184719e-01 |
8.390000000000000e-14 |
2.211120175843462e-11 |
FAIL |
| X Velocity Atom 1 [step 20] |
-1.584986903433527e-01 |
-1.584986903741688e-01 |
9.530000000000000e-14 |
3.081609967203747e-11 |
FAIL |
| X Force Atom 1 [step 10] |
-5.427048666984819e+00 |
-5.427048672230912e+00 |
3.450000000000000e-10 |
5.246092449340267e-09 |
FAIL |
| X Force Atom 1 [step 20] |
-4.668036944208622e+00 |
-4.668037079772286e+00 |
1.780000000000000e-10 |
1.355636634059465e-07 |
FAIL |