Thank you for your reply Using nosym = .true. calculates the nscf for more number of kpoints given in input file. I have used another tag noinv = .true. together with nosym = .true. as suggested by Gautam Sharma, which solved my problem.
Only nosym = .true. still consider the time reversal symmetry in k points, while adding noinv = .true. disable the time reversal symmetry, which further calculates the band energies only for given kpoints in input. On Tue, 18 Feb, 2020, 8:42 PM Soumyadeep, <[email protected]> wrote: > Dear Hardik, > > Use nosym = .true. during nscf then re-run the post processing step, > pw2wannier90 and wannier90. I think this solved the problem. > > Check the no. of k-points in the scf/nscf output files, are they equal > to 294 after using this flag? > > with best regards > Soumyadeep > ------------------------------------------------------------------- > Soumyadeep Ghosh, > Senior Research Fellow, > Homi Bhabha National Institute (HBNI), > Raja Ramanna Centre for Advanced Technology, Indore, India-452013 > Mob: (+91)9424664553 > User Lab: 0731244-2580 > Email: [email protected], [email protected] > ------------------------------------------------------------------- > > > On 18-02-2020 18:02, kagdada hardik wrote: > > Dear Users > > > > I have to perform Wannier90 calculations and for that nscf must be run > > with the specified kmesh generated from the wannier90/utility/kmesh.pl > > [1]. > > > > I have generated 100 number of kpoints by setting the 10 10 1 in > > kmesh.pl [1] and for that i have started nscf calculation. However, > > the output of nscf calculation contains 294 number of kpoints. But for > > wannier90 calculation, nscf must be performed at 100 number of > > kpoints. > > > > Is there any specific method to perform the nscf having the same > > number of kpoints in input and output ??? I am working on orthorhombic > > and hexagonal structure and i have not employed any spin polarization > > in the calculation. > > > > I have tried nosym = .true. and further i also visited this forum : > > https://lists.quantum-espresso.org/pipermail/users/2016-June/035493.html > > > > still the problem is not solved > > > > Any suggestions regarding this will be highly appreciated > > > > Thank You > > > > Hardik L Kagdada > > > > Ph.D. Scholar > > Physics Department > > Institute of Infrastructure Technology Research and Management > > Ahmedabad, Gujarat, INDIA > > ORCID ID: https://orcid.org/0000-0002-8584-6683 > > Google Scholar: > > https://scholar.google.com/citations?user=zkez1GAAAAAJ&hl=en > > > > > > > > Links: > > ------ > > [1] http://kmesh.pl > > _______________________________________________ > > 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 > >
_______________________________________________ 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
