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
