[Pw_forum] Problem with ld1.x

[Lorenzo Paulatto]

it means that one of the orbitals you put in the pseudo configuration, 
was not computed in the all-electron calculation. Every label that 
appears in the list of the pseudo-orbitals must also appear in the 
all-electron list, if for some reason it cannot be computed (i.e. 
because it is not bound) you can specify negative occupation to skip it.

hth

p.s. Molybdenum is a really hard case, I recommend:
1. you use a pseudo from an online library instead, unless you have a 
really good reason (pslibrary, GBRV,..)
2. you start from an existing input file, i.e. from the pslibrary
3. you brew a big cup of coffee
4. you test it properly

On 26/01/18 14:07, elchatz at auth.gr wrote:
> Hello all,
> 
> I am having a hard time understanding this error in ld1.x
> 
>     
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>        Error in routine ld1_setup (4):
>        no all electron for this ps
>     
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> I am trying to create a US pseudopotential for Mo. The all-electron
> runs ok on its own with the following configuration:
> 
>    &input
>      title='Mo',
>      zed=42.,
>      rel=1,
>      config='[Kr] 4d5 5s1',
>      iswitch=1,
>      dft='PZ'
> /
> 
> However, when I add the cards for PP generation, it fails giving the
> previous error.
> 
> I copied the configuration from pslibrary, but I have added the Mo 3d
> states in the valence.
> 
> 
> 
> 
> 

-- 
Lorenzo Paulatto - Paris