Re: [Pw_forum] Convergence issue in MoS2 super cell

2015-07-21 Thread ashkan shekaari 
Dear mahendra
Do you use mixing mode=`local-TF`
?
If you deal with a mono layer you have to use that in  card

Set ecutrho 5 times of ecutwfc.

If these not work reduce mixing beta value.

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 21, 2015 8:51 PM, "Mahendra Jalkhediya" <
jalkhediya.mahen...@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
>
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Re: [Pw_forum] Convergence issue in MoS2 super cell

2015-07-21 Thread 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 
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.mahen...@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.cant...@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.cant...@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.mahen...@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
>>> >> ___
>>> >> Pw_forum mailing list
>>> >> Pw_forum@pwscf.org
>>> >> 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: giovanni.cant...@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
>>> >
>>> >
>>> >
>>> > ___
>>> > Pw_forum mailing list
>>> > Pw_forum@pwscf.org
>>> > 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: giovanni.cant...@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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>>> Pw_forum@pwscf.org
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>>>
>>
>>
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Re: [Pw_forum] Convergence issue in MoS2 super cell

2015-07-21 Thread 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.mahen...@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.cant...@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.cant...@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.mahen...@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
>> >> ___
>> >> Pw_forum mailing list
>> >> Pw_forum@pwscf.org
>> >> 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: giovanni.cant...@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
>> >
>> >
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum@pwscf.org
>> > 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: giovanni.cant...@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
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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Re: [Pw_forum] Convergence issue in MoS2 super cell

2015-07-21 Thread Mahendra Jalkhediya 
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.cant...@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 
> 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.mahen...@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
> >> ___
> >> Pw_forum mailing list
> >> Pw_forum@pwscf.org
> >> 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: giovanni.cant...@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
> >
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > 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: giovanni.cant...@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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Re: [Pw_forum] Convergence issue in MoS2 super cell

2015-07-21 Thread Giovanni Cantele 
sorry, I meant “only GAMMA point” but the automatic corrector did not 
agree!!

Giovanni


> On 21 Jul 2015, at 21:39, Giovanni Cantele  
> 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 
>>  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
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> 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: giovanni.cant...@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
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> 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: giovanni.cant...@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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Re: [Pw_forum] Convergence issue in MoS2 super cell

2015-07-21 Thread Giovanni Cantele 
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  
> 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
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> 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: giovanni.cant...@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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Re: [Pw_forum] Convergence issue in MoS2 super cell

2015-07-21 Thread Bahadır salmankurt 
Dear Mahendra Jalkhediya,

Please try to reduce mixing beta , degaouss or change pseudopotantial if
possible.

Hope this work

Regards
Bahadir

2015-07-21 19:21 GMT+03:00 Mahendra Jalkhediya <
jalkhediya.mahen...@gmail.com>:

> 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
>
> ___
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>
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[Pw_forum] Convergence issue in MoS2 super cell

2015-07-21 Thread Mahendra Jalkhediya 
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
Description: Binary data
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Re: [Pw_forum] request - Ni-Zn ferrite

2015-07-21 Thread Paolo Giannozzi 
On Tue, Jul 21, 2015 at 3:46 PM, chaitanya varma 
wrote:

Warning: card  O 7.415217.415213.21396 ignored
> Warning: card  O 3.087923.087927.28917 ignored
>

this may signal a serious error: you have listed more than "nat" atoms


>  Error in routine read_ncpp (3):
>  pseudo file is empty or wrong
>

the third pseudopotential has a problem: verify if


>ZnT   65.38200  Zn.pbe-d-hgh.UPF
>

contains what you expect

Paolo

-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] FFT libraries

2015-07-21 Thread Paolo Giannozzi 
Is anybody using SCSL, Sun Performance, NEC ASL libraries for FFTs
(preprocessing options: -D__SCSL, -D __SUNPERF, -DASL, -DMICRO)?

Paolo
-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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Re: [Pw_forum] PAW+HSE in QE 5.2

2015-07-21 Thread Paolo Giannozzi 
Not yet

Paolo

On Tue, Jul 21, 2015 at 6:47 AM, DHIRENDRA VAIDYA <
dhirendra22121...@gmail.com> wrote:

> Is PAW+HSE now available in QE 5.2?
>
> --
> --
> Dhirendra
>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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