[Pw_forum] Convergence issue in MoS2 super cell

[Mahendra Jalkhediya]

Dear Giovanni Cantele and Bahadır salmankurt
*I will modify my input file as you suggested and will update you
what happens.*

*Regards*
*Mahendra Jalkhediya*
*IIT Kanpur*

On Wed, Jul 22, 2015 at 1:15 AM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> sorry, I meant “only GAMMA point” but the automatic corrector did not
> agree!!!!!!
>
> Giovanni
>
>
> > On 21 Jul 2015, at 21:39, Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> wrote:
> >
> > only game point could be not enough. As far as I understand, you have
> all norm conserving pseudo potentials, in this case using ecutrho > default
> = 4 * ecutwfc is useless and produces only a waste of computational time!
> >
> > Giovanni
> >
> >
> >> On 21 Jul 2015, at 18:21, Mahendra Jalkhediya <
> jalkhediya.mahendra at gmail.com> wrote:
> >>
> >> I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K
> atom, 9 Mo atoms, 18 S atoms ). I did simulation for vc-relax but the
> simulation result is :-"convergence NOT achieved after *** iterations:
> stopping". I tried it by changing different parameters but same problem is
> coming. Here i am attaching the input file. Please check where I am wrong.
> >>
> >> I tried it for " ecutwfc= 40, 70, 90 ecutrho= 400, 700, 900
> cell_factor= 2.5, 3.5.
> >>
> >>
> >> Regards
> >> Mahendra Jalkhediya
> >> IIT Kanpur
> >> <test_mos2_system.in>_______________________________________________
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> >
> > --
> >
> > Giovanni Cantele, PhD
> > CNR-SPIN
> > c/o Dipartimento di Fisica
> > Universita' di Napoli "Federico II"
> > Complesso Universitario M. S. Angelo - Ed. 6
> > Via Cintia, I-80126, Napoli, Italy
> > e-mail: giovanni.cantele at spin.cnr.it
> > Phone: +39 081 676910
> > Skype contact: giocan74
> >
> > ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> > Web page: http://people.na.infn.it/~cantele
> >
> >
> >
> > _______________________________________________
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> >
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
>
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