[Pw_forum] problem with k-points
Sanjeev Kumar Gupta
sanjeev0302 at rediffmail.com
Sun Dec 10 17:20:15 CET 2006
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?
On Sun, 10 Dec 2006 Amin Babazadeh wrote :
>On 9 Dec 2006 04:44:31 -0000, Sanjeev Kumar Gupta <
>sanjeev0302 at rediffmail.com> wrote:
>>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
>>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
>>Email: sanjeev0302 at rediffmail.com
>> sanjeev0302 at yahoo.co.in
>> skgupta-phy at msubaroda.ac.in
>>Dr. Vikram Sarabhai Hall,
>>Room No.-95, Boys' Hostel,M.S.University Campus,
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
Email: sanjeev0302 at rediffmail.com
sanjeev0302 at yahoo.co.in
skgupta-phy at msubaroda.ac.in
Dr. Vikram Sarabhai Hall,
Room No.-95, Boys' Hostel,M.S.University Campus,
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