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 < [email protected]> wrote: > sorry, I meant “only GAMMA point” but the automatic corrector did not > agree!!!!!! > > Giovanni > > > > On 21 Jul 2015, at 21:39, Giovanni Cantele <[email protected]> > 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 < > [email protected]> 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>_______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > > > 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: [email protected] > > Phone: +39 081 676910 > > Skype contact: giocan74 > > > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > > Web page: http://people.na.infn.it/~cantele > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > 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: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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