[Pw_forum] problem with k-points

[Sanjeev Kumar Gupta]

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 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20061210/1529e7fa/attachment.htm