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- Tue Jun 08, 2010 9:19 am
- Forum: Ground state
- Topic: Suitable value of ntime parameter setting calculation
- Replies: 1
- Views: 2786
Suitable value of ntime parameter setting calculation
Hi forum, I've been using abinit 6.0.4 and calculating orthorombic perovskite structure (Space group Pbam , #55) relaxzation of PbZrO3. The calculation employed Broyden structural optimization within ntime parameter = 30 . The result this calculation as : fconv : WARNING - ntime= 30 was not enough B...