| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 10] |
-2.964441869043880e+01 |
-2.964441869043860e+01 |
1.480000000000000e-12 |
-2.060573933704291e-13 |
PASS |
| Energy [step 20] |
-2.964454116297200e+01 |
-2.964454116297200e+01 |
1.480000000000000e-11 |
3.552713678800501e-15 |
PASS |
| X Coordinate Atom 1 [step 10] |
-2.646332286114067e-01 |
-2.646332286114070e-01 |
1.320000000000000e-15 |
2.775557561562891e-16 |
PASS |
| X Coordinate Atom 1 [step 20] |
-2.647670098006949e-01 |
-2.647670098006950e-01 |
1.320000000000000e-14 |
1.110223024625157e-16 |
PASS |
| X Velocity Atom 1 [step 10] |
-2.428123005951438e-03 |
-2.428123005953000e-03 |
1.210000000000000e-14 |
1.561684809248121e-15 |
PASS |
| X Velocity Atom 1 [step 20] |
-4.851462289584597e-03 |
-4.851462289584580e-03 |
2.430000000000000e-16 |
-1.647987302177967e-17 |
PASS |
| X Force Atom 1 [step 10] |
-1.591896466429593e+01 |
-1.591896466429590e+01 |
7.960000000000000e-13 |
-3.019806626980426e-14 |
PASS |
| X Force Atom 1 [step 20] |
-1.587430783005920e+01 |
-1.587430783005920e+01 |
7.940000000000000e-13 |
1.776356839400250e-15 |
PASS |