[Pw_forum] Convergence issue in MoS2 super cell

[Mahendra Jalkhediya]

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 <bsalmankurt at gmail.com>
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 <
> 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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