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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
