[QE-users] Vanderbilt Pseudopotential generation issue

[Andrii Shyichuk]

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 [2] 
> [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 
> 
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Links:
------
[1] http://www.max-centre.eu
[2] https://journals.aps.org/prb/pdf/10.1103/PhysRevB.101.195401
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