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
