quantum-espresso

History

giannozz 36a681e161 Added converter of newer HGH pseudopotentials to UPF format. For the time being, provided more "as is" than usual (no compilation and very little documentation). Contributed by Santanu Saha and Stefan Goedecker git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11585 c92efa57-630b-4861-b058-cf58834340f0		2015-06-18 16:30:04 +00:00
..
README	Added converter of newer HGH pseudopotentials to UPF format. For the time	2015-06-18 16:30:04 +00:00
hgh2qe.f90	Added converter of newer HGH pseudopotentials to UPF format. For the time	2015-06-18 16:30:04 +00:00
lininterpol.f90	Added converter of newer HGH pseudopotentials to UPF format. For the time	2015-06-18 16:30:04 +00:00

README

---$$$$$   HGH/NLCC to UPF Conversion  $$$$$---

This program is for conversion of HGH/NLCC pseudopotential to
UPF format to be used in Quantum Espresso

Since the psp file of the elements do not have the rhoatom values
you have to provide the values as a separate file from which it is 
interpolated.Hence,at present the value is provided from the already
existing files in the QE website.

How to use it:-
1) Compile  hgh2qe.f90 and  lininterpol.f90 together

> gfortran hgh2qe.f90 lininterpol.f90

2) Copy the psppar file psppar.<element> to psppar
> cp pspp.file psppar

3) Copy the rhoatom (4 columns) from the website to rhoatom.dat
> cp rhoatom_file rhoatom.dat

4) Execute the executible
> ./a.out | tee OUT_FILE

Santanu and Stefan