IBRION
IBRION = -1 | 0 | 1 | 2 | 3 | 5 | 6 | 7 | 8 | 44
| Default: IBRION | = -1 | for NSW=−1 or 0 |
| = 0 | else |
Description: IBRION determines how the ions are updated and moved.
For IBRION=0, a molecular dynamics is performed, whereas all other algorithms are destined for relaxations into a local energy minimum. For difficult relaxation problems it is recommended to use the conjugate gradient algorithm (IBRION=2), which presently possesses the most reliable backup routines. Damped molecular dynamics (IBRION=3) are often useful when starting from very bad initial guesses. Close to the local minimum the RMM-DIIS (IBRION=1) is usually the best choice. IBRION=5 and IBRION=6 are using finite differences to determine the second derivatives (Hessian matrix and phonon frequencies), whereas IBRION=7 and IBRION=8 use density functional perturbation theory to calculate the derivatives.
- IBRION=-1
- IBRION=0: molecular dynamics.
- IBRION=1: ionic relaxation (RMM-DIIS).
- IBRION=2: ionic relaxation (conjugate gradient algorithm).
- IBRION=3: ionic relaxation (damped molecular dynamics).
- IBRION=5 and 6: second derivatives, Hessian matrix and phonon frequencies (finite differences).
- IBRION=7 and 8: second derivatives, Hessian matrix and phonon frequencies (perturbation theory).
- IBRION=44