[Pw_forum] rebuilding ONCV PPs with PP_PSWFC for projwfc.x

[Lorenzo Paulatto]

On Monday, October 17, 2016 5:34:26 AM CEST Christoph Wolf(신소재공학과) wrote:
> section in the PP files leading to projwfc.x echoing “Cannot project on zero
> atomic wavefunctions!” (self-explanatory). Projected wavefunctions give,
> however, nice plots for the VBM and CBM in terms of the involved orbitals.
> I wonder if it is possible (and if someone has experience with..)
> re-building the PP including this section. The program for building the PP
> is available from http://www.mat-simresearch.com/oncvpsp-3.2.3.tar.gz but I
> am not sure what to look for in the manual. An annotated example is
> delivered with the program (and attached); maybe someone can give it a
> quick look? 

Hello,
I have downloaded the last version of the code, compield it (changind gfortran 
to ifort and LIBS to -mkl in make.inc) and run the example 14_Si_UPF.dat and 
it does indeed produce a nice UPF file with the pseudo wavefunctions included.

To regenerate a given UPF file from the ONBCV library, just open it with a text 
editor and grab the input for oncvpsp.x at the beginning, betweem
<PP_INPUTFILE>
and 
</PP_INPUTFILE>
Save it to a file (let's say El.in) and run oncvpsp.x as 
oncvpsp.x < El.in > El.UPF

Than you may optionally open El.UPF with a text editor and clean up all the 
stuff that comes before <UPF version="2.0.1">

I have done a couple of test, and in all cases the wavefunctions were included

HTH


-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05