Re: [Pw_forum] Convergence problem in Si slab structure

Dear Giovanni, Thank you very much. It helps a lot. Best, Reza On Wed, May 13, 2015 at 3:25 AM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > > > On 13 May 2015, at 02:41, reza vatan wrote: > > > > Dear QE users, > > > > I'm trying to optimize a Silicon slab

Re: [Pw_forum] Convergence problem in Si slab structure

> On 13 May 2015, at 02:41, reza vatan wrote: > > Dear QE users, > > I'm trying to optimize a Silicon slab structure with 13 atomic layers in each > slab (attached file), but so far I have no success in optimizing because of > convergence problem in SCF cycle. Does any

Re: [Pw_forum] Convergence problem in Si slab structure

...@pwscf.org] On Behalf Of reza vatan Sent: Tuesday, May 12, 2015 8:41 PM To: PWSCF Forum Subject: [Pw_forum] Convergence problem in Si slab structure Dear QE users, I'm trying to optimize a Silicon slab structure with 13 atomic layers in each slab (attached file), but so far I have no success

[Pw_forum] Convergence problem in Si slab structure

Dear QE users, I'm trying to optimize a Silicon slab structure with 13 atomic layers in each slab (attached file), but so far I have no success in optimizing because of convergence problem in SCF cycle. Does any one know who I can fix the problem. Many thanks, Reza si-rel.in Description: