[Pw_forum] problem with k-points

[Amin Babazadeh]

Dear Sanjeev
I haven't done the elastic constant until yet so i don't have any idea about
it.
i think the best way is looking to the examples.
in the example you can see where you should select automatic k point or
manual.
best the wishes
amin


On 12 Dec 2006 09:31:50 -0000, Sanjeev Kumar Gupta <
sanjeev0302 at rediffmail.com> wrote:
>
>
> Thanking You Amin,
>
> I am step_4 , want to calculate elastic constant and electronic DOS?
> At this step, is any specific k-points or same as we have taken in scf and
> nscf.
>
>
> one another confusion, is that , it is neccessary k-points same in
> scf,nscf,bands,phX, phG,phL? how we will choose k-points for these diiferent
> calculation?
>
> s.k.gupta
>
>
> On Mon, 11 Dec 2006 Amin Babazadeh wrote :
> >Hi Sanjeev
> >For band calculation you should first find the symmetry point of you cell
> >and then make a k point.because when you plot the band structure it means
> >that you like to know about variation of energy in e spatial direction so
> >this direction is arbitrary(the best direction is the direction of
> symmetry
> >point).you can also use Xcrysdan for this job or use the examples k-point
> >(esample01)
> >about the Fermi energy emine said your answer.we use Fermi energy to set
> a
> >beginning point for plotting dos or band structure.
> >best the regards
> >amin
> >
> >On 10 Dec 2006 16:20:15 -0000, Sanjeev Kumar Gupta <
> >sanjeev0302 at rediffmail.com> wrote:
> >>
> >>Thanking you Amin,
> >>
> >> >>This is done in espresso code automatically for scf and nscf but for
> >>plotting band structure you should do it manually>>
> >>
> >>But what will be the maximum and minimum range of the k-point for band
> >>calculation and also you said in earlier suggestion that, for scf and
> nscf
> >>it is automatic,but we want to do manually the how we will proceeds?
> >>
> >> >>I thought it is possible.negative or positive Fermi energy doesn't
> have
> >>physical meaning>>
> >>
> >>sorry, for again same question, what is significance of negative fermi
> >>energy is any relation in other calculation.
> >>
> >>I want to find out the elastic constant for my system, how we will
> >>proceeds?
> >>
> >>
> >>Regards
> >>sanjeev
> >>
> >>
> >>On Sun, 10 Dec 2006 Amin Babazadeh wrote :
> >> >Dear sanjeev
> >> >
> >> >
> >> >
> >> >On 9 Dec 2006 04:44:31 -0000, Sanjeev Kumar Gupta <
> >> >sanjeev0302 at rediffmail.com> wrote:
> >> >>
> >> >>Respected sir,
> >> >>
> >> >>i am sanjeev gupta, from india, working DFT calculation via
> >> >>Quantum-Espresso-3.1.1. I have doubts with k-ponits,
> >> >>1)How we choose k-points for diiferent system?
> >> >>
> >> >
> >> >dis is done in espresso code automatically for scf and nscf but for
> >>plotting
> >> >band structure you should do it manually
> >> >
> >> >2)Is possible fermi energy negative for noble nitrides?
> >> >>
> >> >.
> >> >
> >> >
> >> >3)Is neccessary same k-points for scf and nscf cycle or phX,phL and
> phG.?
> >> >>no you can change it.for scf and nscf.usually the kpoint for scf
> >> >>calculation is smaller than nscf.about phX,phL and phG i don't have
> any
> >> >>idea.
> >> >>
> >> >
> >> >good luck
> >> >amin
> >> >
> >> >with regards
> >> >>sanjeev gupta
> >> >>
> >> >>====================================================
> >> >>Sanjeev Kumar Gupta
> >> >>Junior Research Fellow (DAE-BRNS)
> >> >>Computational Condensed Matter Physics Lab.(CCMP)
> >> >>Department of Physics, Faculty of Science,
> >> >>The M.S.University of Baroda, Vadodara - 390 002.
> >> >>Ph.No: +91-265-279 5339 (O) extn: 30-25
> >> >>mobile:09374616019
> >> >>Email: sanjeev0302 at rediffmail.com
> >> >>      sanjeev0302 at yahoo.co.in
> >> >>      skgupta-phy at msubaroda.ac.in
> >> >>====================================================
> >> >>
> >> >>Residential Address-
> >> >>
> >> >>Dr. Vikram Sarabhai Hall,
> >> >>Room No.-95, Boys' Hostel,M.S.University Campus,
> >> >>Pratapgunj,Vadodara-390 002,Gujarat,INDIA
> >> >>
> >> >>
> >> >>
> >> >><
> >>http://adworks.rediff.com/cgi-bin/AdWorks/sigclick.cgi/www.rediff.com/signature-home.htm/1507191490@Middle5?PARTNER=3
>
> >> >
> >> >
> >> >
> >> >
> >> >
> >> >-- AMIN
> >>====================================================
> >>Sanjeev Kumar Gupta
> >>Junior Research Fellow (DAE-BRNS)
> >>Computational Condensed Matter Physics Lab.(CCMP)
> >>Department of Physics, Faculty of Science,
> >>The M.S.University of Baroda, Vadodara - 390 002.
> >>Ph.No: +91-265-279 5339 (O) extn: 30-25
> >>mobile:09374616019
> >>Email: sanjeev0302 at rediffmail.com
> >>      sanjeev0302 at yahoo.co.in
> >>      skgupta-phy at msubaroda.ac.in
> >>====================================================
> >>
> >>Residential Address-
> >>
> >>Dr. Vikram Sarabhai Hall,
> >>Room No.-95, Boys' Hostel,M.S.University Campus,
> >>Pratapgunj,Vadodara-390 002,Gujarat,INDIA
> >>
> >>
> >>
> >><http://adworks.rediff.com/cgi-bin/AdWorks/sigclick.cgi/www.rediff.com/signature-home.htm/1507191490@Middle5?PARTNER=3
> >
> >
> >
> >
> >
> >-- AMIN
> ====================================================
> Sanjeev Kumar Gupta
> Junior Research Fellow (DAE-BRNS)
> Computational Condensed Matter Physics Lab.(CCMP)
> Department of Physics, Faculty of Science,
> The M.S.University of Baroda, Vadodara - 390 002.
> Ph.No: +91-265-279 5339 (O) extn: 30-25
> mobile:09374616019
> Email: sanjeev0302 at rediffmail.com
>       sanjeev0302 at yahoo.co.in
>       skgupta-phy at msubaroda.ac.in
> ====================================================
>
> Residential Address-
>
> Dr. Vikram Sarabhai Hall,
> Room No.-95, Boys' Hostel,M.S.University Campus,
> Pratapgunj,Vadodara-390 002,Gujarat,INDIA
>
>
> <http://adworks.rediff.com/cgi-bin/AdWorks/sigclick.cgi/www.rediff.com/signature-home.htm/1507191490@Middle5?PARTNER=3>




-- 
AMIN
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