Dear Dr. Andrii I do not find vdb2upf.x and uspp2upf.x in upftools dir. $QE/upftools]$ ls how_to_fix_upf.md README
Regards Bhamu On Mon, Dec 14, 2020 at 11:14 PM Andrii Shyichuk via users < users@lists.quantum-espresso.org> wrote: > Dear Dr Bhamu, > > You should have a upftools folder in your QE directory. > There must be vdb2upf.x and uspp2upf.x in there, one of them should do. > > Best regards. > Andrii Shyichuk, University of Wrocław > > W dniu 2020-12-14 15:12, Dr. K. C. Bhamu napisał: > > Dear QE users > I wanted to use the Vanderbilt Pseudopotential for my Ni based slab as > these are already used [1]. > I have downloaded [2] the tar file and followed the instructions to > generate the PPs for Ni. > I got the unformatted PP (binary format) for Ni in Pot dir. > Now I need to use the reform.f program (from utility dir) to make them in > a usable format. > On top of this file, I see, I should define F77 but in the whole file, I > could not find where to define the F77. > > Could someone please help me with this? How can I convert this binary > format of the Ni PP to uspp? > > [1]. https://journals.aps.org/prb/pdf/10.1103/PhysRevB.101.195401 > <https://journals.aps.org/prb/pdf/10.1103/PhysRevB.101.195401> > [2]. http://www.physics.rutgers.edu/~dhv/uspp/#DOWNLOAD > > I use ifort2020 and I usually use below for the QE compilation. > > FOPTS= -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback > -assume buffered_io -I$(MKLROOT)/include > > > > Thank you very much > K.C. Bhamu > University of Ulsan > ROK > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list > users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > 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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