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 <[email protected]> > 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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: [email protected] [email protected] Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
