[Pw_forum] Convergence issue in MoS2 super cell

[Giovanni Cantele]

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
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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