How many points are in a 0x0x0 grid? And how many in a 1x1x1 grid? Cheers -- Lorenzo Paulatto
On Mon, 21 Dec 2020, 12:51 Diship Srivastava, <dishipsrivast...@gmail.com> wrote: > Hi, > I am doing a scf job on goethite slab at gamma point. I am facing problem > in finding hubbard parameter for gamma point using hp.x. When I run hp.x > with nq1=nq2=nq3=0 , it gives an error saying these should be greater than > 0. Do I calculate self consistent hubbard parameter at a different k point > and use the same in my slab calculation or is there any other method to do > this. Also is there a resource on variation of hubbard parameter with K > points. > Full hp.x input file : > &INPUTHP > prefix = 'hubbard_par', > outdir = 'outdir/', > nq1 = 0, nq2 = 0, nq3 = 0, > conv_thr_chi = 1.0d-8, > iverbosity = 2 > / > > > -- > Diship Srivastava > JRF > Department of Chemistry > IIT(ISM) - Dhanbad > India > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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