[Pw_forum] gold surfaces & convergence

[Paolo Giannozzi]

On Monday 30 June 2003 19:51, Patricia Paredes wrote:
> [...] I want to calculate some adsorbates on gold 111 surfaces

not an easy task

> but i have convergence troubles with the gold slab. I know from
> the cluster HF calculations that metals, and in particular gold, is a
> difficult case. I'd already made some PWSCF calculations with 
> cooper, and didn't have any problem.
> One of my inputs file is the following... [...]

>     conv_thr        =  1.0d-10

that's very small. Are you sure you need such a strict convergence?

>     diagonalization =  'diis'

DIIS diagonalization might occasionally give some trouble
(i.e miss the good ground state). Verify that you get the 
same results with Davidson or CG.

Paolo

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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