[Pw_forum] bands

[Giovanni Cantele]

The better way is to follow the example I mentioned and, possibly, look for Quantum-ESPRESSO tutorials on the web.

The main steps for band structure plotting are:

i) pw.x with calculation=‘scf’, to obtain the ground state charge density and total energy
K_POINTS card contains a suitable grid for sampling the Brillouin zone, for example 4x4x4

ii) pw.x with either calculation=‘nscf’ or calculation=‘bands’, where the K_POINTS card contains
a list of k points along a selected path in the Brillouin zone
see here: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html> to understand how to set the K_POINTS card

iii) bands.x
input file set according to the needed variables specified here:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html>

iv) plotband.x, run interactively, requiring the file specified with the variable “filband” of the previous run
After this run you obtain a data file, that can be plotted with any available program suitable for making plots

Giovanni

> On 11 Jul 2017, at 11:58, Uttam Paliwal <uttamphy at gmail.com> wrote:
> 
> kindly suggest that after pw run in 'bands' calculations what to do to compute and plot the band structure.
> 
> On Tue, Jul 11, 2017 at 2:06 PM, Giovanni Cantele <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>> wrote:
> 
>> On 11 Jul 2017, at 09:06, Uttam Paliwal <uttamphy at gmail.com <mailto:uttamphy at gmail.com>> wrote:
>> 
>> Respected members
>> I want to compute band structure for silicon. Is it necessary to run "nscf" calculation or i can directly do by running "bands" after scf run
>> 
>> -- 
>> 
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> 
> 
> Please include your affiliation in future messages. 
> 
> You need to run again pw.x with either calculation=‘bands’ or calculation=‘nscf’ to reidiagonalize the Hamiltonian along a specified
> path in the Brillouin zone. Follow Examples/PW/example01
> example01:
>     This example shows how to use pw.x to calculate the total energy
>     and the band structure of four simple systems: Si, Al, Cu, Ni.
> 
> -- 
> 
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
> 
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 <http://www.researcherid.com/rid/A-1951-2009>
> Web page: http://people.fisica.unina.it/~cantele <http://people.fisica.unina.it/~cantele>
> 
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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