It appears the main cause of the problem is that I was too far from the minimum; when I improved the convergence parameters there wasn't a problem.
Cheers.
Search found 2 matches
- Thu Apr 29, 2010 5:28 am
- Forum: Ground state
- Topic: [SOLVED] Structural Optimisation and BFGS
- Replies: 3
- Views: 4140
- Tue Apr 27, 2010 5:27 am
- Forum: Ground state
- Topic: [SOLVED] Structural Optimisation and BFGS
- Replies: 3
- Views: 4140
[SOLVED] Structural Optimisation and BFGS
Hello, when using ionmov=3, optcell=1 (Broyden-Fletcher-Goldfarb-Shanno minimization) on Copper with the pseudopotential 29-Cu.LDA.fhi the following error occurs in multiple Broyden iterations " findmin : WARNING - The 2nd degree equation has no positive root (choice=4). findmin : COMMENT - Wil...