[Pw_forum] End of SCF - convergence NOT achieved

[Ben Palmer]

Hi Everyone,

I'm trying to run a scf and vc-relax calculation for FCC Iron (nspin = 
2).  I've managed to do this for a 4 atom example (although the final 
scf calculation did fail: Error in routine ggen (138): smooth g-vectors 
missing !).  When I scale up to 32 atoms, it fails to converge.

I've increased the number of steps to 250, used Plain, TF and local-TF 
modes, changed the mixing mode, beta and ndim.  I've also tried 
increasing nbnds and changing the starting magnetisation and celldm(1).

The structure looks fine and I'm using the output from the 4 atom 
vc-relax calculation (scaled up 2x2x2).

I wanted to ask if anyone has any suggestions on what I could try in 
order to get the calculation to converge?

Thank you.

Ben Palmer

student @ University of Birmingham