Dear Bahadır salmankurt *Thankyou for your guidance. I will try your suggestions.*
*Regards* *Mahendra Jalkhediya* *IIT Kanpur * On Wed, Jul 22, 2015 at 2:11 AM, Bahadır salmankurt <[email protected]> wrote: > Dear Mahendra Jalkhediya > > by the way, adding some bands also ( nbnd command) may effect the result. > a couple of days ago I could handle converge problem for slab by changing > these parameters; nbnd, mixing_beta, mixing_mode, smearing, degauss, > pseudopotantial, atomic position and lattice vectors. > > 2015-07-21 23:28 GMT+03:00 Mahendra Jalkhediya < > [email protected]>: > >> 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 >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
