[Pw_forum] problem with k-points

[Sanjeev Kumar Gupta]

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 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20061212/b43ea4d5/attachment.html>