[Pw_forum] problem with k-points

[Amin Babazadeh]

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?
>
I thought it is possible.negative or positive Fermi energy doesn't have
physical meaning.


 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
> ====================================================
>
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-- 
AMIN
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