[Pw_forum] problem with k-points

[Amin Babazadeh]

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
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