[QE-users] kpoints.x input file

[Giovanni Cantele]

just run it interactively!

it asks:
i) the Bravais lattice (form 1 to 14)
ii) the name of an output file (mesh_k is the default)
iii) some structural parameters (e.g. celldm(3) for cases where  a /= c)
iv) the mesh (e.g. 4 4 4)
v) the mesh shift ( 0 0 0 if Gamma point has to be included in your mesh)
vi) a final variable, set to false or true (usually true is what you need), according to whether you want to write the full mesh or
give a weight different from 1 to some k-points by grouping those which are equivalent

Giovanni

> On 12 Jul 2019, at 14:51, Rajender Prasad Tiwari <rajend57_cns at jnu.ac.in> wrote:
> 
> Dear All,
> 
> I want to generate k-points in
> K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c 
> nks <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1108>  
>  <>
>  xk_x(1) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1113> 	 xk_y(1) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1114> 	 xk_z(1) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1115> 	 wk(1) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1116> 
>  xk_x(2) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1113> 	 xk_y(2) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1114> 	 xk_z(2) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1115> 	 wk(2) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1116> 
>  . . .
>  xk_x(nks) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1113> 	 xk_y(nks) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1114> 	 xk_z(nks) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1115> 	 wk(nks) <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1116>
> 
> format and I believe this can be done using kpoints.x in QE. I tried to find document describing the input format, however, I couldn't find it.
> Could you kindly help me with kpoints.x input file format or with any document describing kpoints.x input format?
> 
> Many thanks!
> -- 
> Regards,
> Rajender Tiwari
> 
> Ph.D. Scholar
> Special Center for Nano Science
> Jawaharlal Nehru University, New Delhi
> #+91-9868970410/ 9873513329
> 
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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
            gcantele at gmail.com
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele

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