Search found 1 match
- Fri Mar 25, 2011 3:34 am
- Forum: Ground state
- Topic: force cannot converge
- Replies: 0
- Views: 2135
force cannot converge
Dear All: I am doing a calculation about slab relaxation. But the force cannot converge to target. What the matter with it? My input file is as follows: kptopt 1 prtwf 0 istwfk *1 npkpt 8 npband 1 npfft 1 bandpp 1 paral_kgb 1 ngkpt 10 16 2 chkprim 0 chksymbreak 0 toldfe 1.0d-6 occopt 3 iscf 5 nstep ...