| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Energy [step 15] |
-2.964474538961841e+01 |
-2.964474538961837e+01 |
2.960000000000000e-13 |
-3.907985046680551e-14 |
PASS |
| Energy [step 20] |
-2.964503220053375e+01 |
-2.964503220053346e+01 |
4.010000000000000e-13 |
-2.913225216616411e-13 |
PASS |
| X Coordinate Atom 1 [step 30] |
-2.649896980829333e-01 |
-2.649896980829332e-01 |
2.650000000000000e-15 |
-5.551115123125783e-17 |
PASS |
| X Coordinate Atom 1 [step 40] |
-2.653008989864650e-01 |
-2.653008989864650e-01 |
2.650000000000000e-15 |
-5.551115123125783e-17 |
PASS |
| X Velocity Atom 1 [step 30] |
-7.266026196629944e-03 |
-7.266026196629959e-03 |
7.270000000000000e-17 |
1.474514954580286e-17 |
PASS |
| X Velocity Atom 1 [step 40] |
-9.667898945156406e-03 |
-9.667898945156423e-03 |
9.670000000000000e-17 |
1.734723475976807e-17 |
PASS |
| X Force Atom 1 [step 30] |
-1.580386417602333e+01 |
-1.580386417602335e+01 |
1.580000000000000e-13 |
1.598721155460225e-14 |
PASS |
| X Force Atom 1 [step 40] |
-1.570779273623158e+01 |
-1.570779273623162e+01 |
1.570000000000000e-13 |
3.730349362740526e-14 |
PASS |