[Pw_forum] Convergence issue in MoS2 super cell

[Bahadır salmankurt]

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 <
jalkhediya.mahendra at gmail.com>:

> 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 <
> giovanni.cantele at spin.cnr.it> wrote:
>
>> sorry, I meant “only GAMMA point” but the automatic corrector did not
>> agree!!!!!!
>>
>> Giovanni
>>
>>
>> > On 21 Jul 2015, at 21:39, Giovanni Cantele <
>> giovanni.cantele at spin.cnr.it> 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 <
>> 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
>> >> <test_mos2_system.in>_______________________________________________
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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
>> >
>> >
>> >
>> > _______________________________________________
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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
>>
>>
>>
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>
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