[Pw_forum] projwfc.x cannnot recognize pseudo-potential with semi-core states

[Ari P Seitsonen]

Dear Yunhai Li,

   This pseudo potential file does not contain the wave functions - it was 
converted from another format, there is a statement "Atomic orbitals 
could not be generated by ld1.x - use with care" at the beginning -, so 
the code does not know on what to project. I do not know if there is a 
reasonable way to obtain them with 'ld1.x'; the only think I know is that 
Jürg Hutter implemented a way into CP2K to obtain the pseudo wave 
functions for a given GTH/HGH pseudo potential, but this would be quite 
long a way. Hopefully some one else can help you more, sorry.

     Greetings from Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Tue, 18 Nov 2014, 李云海 wrote:

> Dear all,
> 
> I ran into a problem when calculating the projected density of states (PDOS) for MoS2 using projwfc.x. In the output only the projection on the atomic states of S atoms were reported. The projection on Mo atoms
> were missing.
> 
> The pseudo-potential I used for Mo was obtained from http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-sp-hgh.UPF, which contained semi-core states. May this be the reason? How to deal with it?
> 
> Many thanks in advance.
> 
> 
> Yunhai Li
> Department of Physics, Southeast University, P.R.C.
>