[Pw_forum] scf_must_converge

[florence liu]

Dear Davide, Dear Bramha,

thankyou for your answers.
i am only optimizing atomic positions of a Pt surface with vdw-DF
funtionals,.... so nothing too special, i guess.

as you suggested, here is the complete input file:


 &control
    prefix='Ptsurface47',
    pseudo_dir= '(...)',
    outdir = '(...)',
    calculation='scf',
    forc_conv_thr=0.000389,
    tefield=.TRUE.,
    dipfield=.TRUE.,
 /
 &system
    ibrav=  0,  nat=  16, ntyp= 1,
    ecutwfc = 47, occupations='smearing', smearing='gaussian',
    degauss= 0.00367487
    edir=3,
    emaxpos=0.6,
    eopreg=0.1,
    input_dft='sla+pw+rpb+vdw1'
 /
 &electrons
 electron_maxstep=100,
 conv_thr=7.35D-8,
 scf_must_converge=.false.
 /
 &ions
 /
 &cell
 /
CELL_PARAMETERS (angstrom)
5.7210401300000000    0.0000000000000000    0.0000000000000000
2.8605200700000000    4.9545660900000000    0.0000000000000000
0.0000000000000000    0.0000000000000000   22.9590000000000000
ATOMIC_SPECIES
 Pt  196.966   Pt.revPBE-n-kjpaw.UPF
ATOMIC_POSITIONS (crystal)
Pt  0.0000000000000000  0.0000000000000000  0.3051881400000000 1 1 1
Pt  0.5000000000000000  0.0000000000000000  0.3051881400000000 1 1 1
Pt  0.0000000000000000  0.5000000000000000  0.3051881400000000 1 1 1
Pt  0.5000000000000000  0.5000000000000000  0.3051881400000000 1 1 1
Pt  0.3333333333333333  0.3333333333333333  0.2034587900000000 1 1 1
Pt  0.8333333333333333  0.3333333333333333  0.2034587900000000 1 1 1
Pt  0.3333333333333333  0.8333333333333333  0.2034587900000000 1 1 1
Pt  0.8333333333333333  0.8333333333333333  0.2034587900000000 1 1 1
Pt  0.1666666666666666  0.1666666666666666  0.1017293800000000 0 0 0
Pt  0.6666666666666666  0.1666666666666666  0.1017293800000000 0 0 0
Pt  0.1666666666666666  0.6666666666666666  0.1017293800000000 0 0 0
Pt  0.6666666666666666  0.6666666666666666  0.1017293800000000 0 0 0
Pt  0.0000000000000000  0.0000000000000000  0.0000000000000000 0 0 0
Pt  0.5000000000000000  0.0000000000000000  0.0000000000000000 0 0 0
Pt  0.0000000000000000  0.5000000000000000  0.0000000000000000 0 0 0
Pt  0.5000000000000000  0.5000000000000000  0.0000000000000000 0 0 0

K_POINTS (automatic)
5 5 1 0 0 0




2012/11/2 Davide Ceresoli <davide.ceresoli at istm.cnr.it>

> Dear Florence,
>      which kind of relaxation are you performing? ions, cell, ions+cell?
> are you using hybrid functionals? the logic of PW/src/electrons.f90 is
> quite complicated and there are several points in which one can check
> if (last_step .and. .not. scf_must_converge). If you send me a fragment
> of the output, I can have a look.
>
> Best wishes,
> Davide
>
>
> On 11/02/2012 08:06 AM, florence liu wrote:
> > Dear all,
> > i am trying to do some optimizations with PWSCF v.5.0 and I have the
> following
> > problem.
> > I want to let a optimization to continue, even if the scf has not fully
> > converged. As I have under stood the QE documentation, one need to set
> the tag
> > scf_must converge, as i have done in my input file:
> > (...)
> >   &electrons
> >   electron_maxstep=100,
> >   conv_thr=7.35D-8,
> >   scf_must_converge=.false.
> > /
> > (...)
> > however, the optimization calcualtion still terminated with the message:
> > "convergence NOT achieved after 100 iterations: stopping" after one scf
> cycle,
> > in whihch the convergence critereriva have not been reached.
> > Can anybody tell me, whether I am missing some settings to let the
> optimization
> > not terminate, when a scf cycle has not converged? or does anybody see
> which
> > mistake i have done?
> > best wishes,
> > florence
> > TU Munich
> >
>
> --
> +--------------------------------------------------------------+
>    Davide Ceresoli
>    CNR Institute of Molecular Science and Technology (CNR-ISTM)
>    c/o University of Milan, via Golgi 19, 20133 Milan, Italy
>    Email: davide.ceresoli at istm.cnr.it
>    Phone: +39-02-50314276, +39-347-1001570 (mobile)
>    Skype: dceresoli
> +--------------------------------------------------------------+
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