Hello, I have been running tests of PBE pseudopotentials using an F2 molecule within a cubic box.? For pbe-n-kjpaw, pbe-n-rrkjus and both of their relativistic equivalents, the convergence graph is very strange.? There is not a smooth decline in the graph, it actually dips to a minimum around 35Ry, and does not satisfactorily converge until around 70Ry.? I have not seen a graph such as this for convergence before, any advice would be appreciated.
Here is my input: &control ??? prefix='testf', ??? pseudo_dir='/home/chemeng/Benjamin/ppots' ??? outdir = '/home/chemeng/Benjamin/PVDF/test', ?/ ?&system??? ??? ibrav= 1, celldm(1) =10, nat=2, ntyp= 1, ?ecutwfc = 100 , ?/ ?&electrons ?/ ?/ ATOMIC_SPECIES F 18.998 F.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS (crystal) F??????? 0.000000000? 0.00000000?? 0.000000000 F??????? 0.0 0.0 0.268 K_POINTS automatic 4 4 4 0 0 0 Thanks. Benjamin Smith Visiting Researcher Chemical and Process Eng. Uni. of Strathclyde -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140915/e887c977/attachment.html
